1.0 Version
**************************************************
The number of configurations
--------------------------------------------------
451
**************************************************
The maximum number of atom type
--------------------------------------------------
3
**************************************************
The atom types in the data file
--------------------------------------------------
Si O H
**************************************************
The maximum number of atoms per system
--------------------------------------------------
106
**************************************************
The maximum number of atoms per atom type
--------------------------------------------------
64
**************************************************
Reference atomic energy (eV)
--------------------------------------------------
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
**************************************************
Atomic mass
--------------------------------------------------
28.0850000000000 16.0000000000000 1.00000000000000
**************************************************
The numbers of basis sets per atom type
--------------------------------------------------
1500 1500 1500
**************************************************
Basis set for Si
--------------------------------------------------
347 24
1 2
333 31
1 4
347 23
414 32
214 31
1 8
199 24
1 10
449 32
1 12
1 13
204 31
286 31
1 16
209 24
405 31
434 32
1 20
1 21
391 20
1 23
301 31
405 28
449 31
1 27
1 28
214 24
296 31
286 29
436 32
444 32
435 32
404 28
433 32
306 31
23 31
2 7
431 29
352 31
2 10
426 31
443 31
449 30
426 30
362 24
399 32
451 32
443 30
449 29
2 20
449 28
418 30
204 16
214 7
414 31
425 31
419 31
427 32
286 24
425 30
429 31
404 24
451 31
18 31
444 31
399 31
129 31
449 27
427 31
415 31
438 32
3 10
352 29
3 12
203 20
449 26
428 31
444 30
314 31
377 31
3 19
432 32
234 16
8 32
416 32
443 29
408 31
423 31
439 32
415 30
449 25
414 30
403 28
380 24
341 31
401 28
427 30
407 31
347 20
414 29
202 29
437 32
4 9
296 29
443 28
377 24
202 24
377 23
213 1
435 30
383 20
377 20
11 31
4 20
421 32
443 26
405 24
338 31
421 31
263 16
197 6
266 20
4 29
451 30
423 24
319 31
449 24
314 20
449 23
9 31
424 24
424 22
5 7
12 31
440 30
233 20
412 30
420 32
402 31
426 29
218 24
276 18
391 4
5 18
426 28
449 22
451 29
196 31
5 23
212 20
449 21
323 29
286 16
449 20
59 31
443 25
449 19
449 18
449 17
301 20
432 29
431 27
18 24
413 32
449 16
449 15
212 16
352 23
362 23
420 31
451 28
6 14
6 15
429 30
440 29
33 20
436 31
407 30
6 21
430 29
194 1
427 29
433 31
420 29
423 21
74 31
314 12
338 19
420 28
301 16
377 16
206 16
154 24
443 24
212 8
438 31
405 23
416 27
439 31
398 31
443 23
259 16
451 27
306 7
437 31
7 20
440 28
421 29
449 14
405 21
384 20
271 16
408 30
439 29
406 31
451 26
439 28
445 32
406 28
414 24
416 26
8 12
449 13
404 21
232 20
306 4
310 31
18 20
449 12
414 22
449 11
301 7
338 17
451 25
323 27
195 26
395 31
449 10
376 31
13 31
435 29
451 24
9 9
210 24
416 24
423 20
417 30
372 24
416 23
394 31
427 28
396 32
422 31
444 29
347 17
229 26
429 29
449 9
420 25
337 31
109 31
404 19
248 31
421 28
13 24
429 28
318 1
301 1
285 31
376 24
23 20
394 25
200 16
333 20
449 8
449 7
449 6
217 16
433 30
414 21
406 24
11 5
415 26
229 20
418 28
266 16
11 10
11 11
423 19
401 20
200 1
402 28
436 30
435 28
396 31
413 31
11 20
323 1
401 18
224 24
412 24
407 24
449 5
391 3
407 23
337 27
428 30
12 11
305 31
441 31
444 27
346 24
372 20
445 31
417 28
12 20
449 4
439 27
440 27
12 24
412 23
224 20
300 31
436 29
419 28
13 9
429 26
399 22
451 23
403 20
346 20
215 24
406 21
13 20
418 27
438 29
265 31
400 28
417 27
420 24
433 29
228 24
416 22
418 26
432 27
442 31
451 22
14 15
14 16
449 2
439 25
367 24
14 20
451 21
412 21
14 23
14 24
443 22
372 16
404 17
14 29
413 30
14 31
427 27
418 25
408 26
422 26
438 28
314 1
445 30
309 27
414 20
362 8
433 28
417 24
443 21
434 30
424 21
291 20
15 16
416 20
418 24
441 30
15 20
414 19
15 22
228 1
15 24
357 20
436 28
451 20
371 31
285 24
15 31
15 32
441 29
434 29
403 16
406 17
322 1
449 1
337 17
305 20
438 27
418 22
412 20
451 19
367 23
415 24
16 16
16 17
444 26
440 25
16 20
299 31
434 28
409 32
16 24
412 19
426 26
227 20
404 12
432 26
448 32
381 31
417 22
308 22
405 19
409 31
227 1
429 25
252 16
441 28
443 20
443 19
299 29
448 31
305 16
390 20
444 25
451 18
416 19
448 30
419 27
17 21
332 31
443 18
17 24
433 27
17 27
408 24
371 24
223 24
448 29
381 24
448 28
451 17
328 29
313 31
305 13
445 29
299 20
422 24
433 26
451 16
417 20
433 25
443 17
435 26
399 17
18 16
439 24
340 31
400 18
445 28
251 31
439 23
451 15
405 17
352 20
19 20
356 31
445 27
448 27
19 24
429 24
440 24
448 26
19 31
441 26
20 1
401 13
285 16
299 13
442 30
313 20
451 14
20 17
448 25
20 20
448 24
402 19
376 20
20 24
442 29
417 19
426 25
371 23
290 16
442 28
407 19
428 29
226 20
420 22
402 18
448 23
429 23
21 24
435 25
448 22
451 13
439 22
443 16
451 12
371 21
376 16
352 19
451 11
22 20
299 1
410 24
440 22
22 24
441 25
383 3
429 22
22 32
448 21
321 31
412 17
23 11
414 17
441 24
23 16
429 21
340 24
451 10
408 21
24 20
430 28
418 21
448 20
407 18
442 26
408 20
405 11
451 9
435 23
25 24
351 31
414 15
375 31
427 23
26 6
356 23
408 19
405 6
421 24
26 20
405 5
448 19
436 24
418 20
371 16
444 23
439 21
440 21
366 23
408 18
434 25
27 18
27 20
451 8
420 21
448 18
426 23
418 19
290 1
27 31
441 23
400 13
28 16
28 18
28 20
427 22
440 20
435 22
29 20
420 20
437 30
30 1
410 23
30 20
418 18
438 25
30 31
448 17
31 16
31 20
304 31
389 20
31 31
417 17
411 24
439 18
32 20
410 22
407 17
433 23
445 26
403 12
33 16
425 29
34 20
426 22
425 24
437 29
414 8
35 20
448 16
422 21
424 20
425 22
36 20
431 22
451 7
37 1
37 16
37 20
424 19
451 6
38 1
425 21
38 20
275 16
375 24
448 15
39 1
426 21
39 20
285 15
375 23
429 20
445 25
448 14
342 28
41 1
427 21
380 23
445 24
448 13
427 20
424 18
42 1
438 24
42 20
427 18
448 12
43 16
43 20
403 11
404 11
44 1
406 11
420 19
408 13
44 20
44 22
448 11
448 10
45 20
45 29
45 31
448 9
406 8
346 19
46 20
346 17
431 21
451 5
426 20
448 8
451 4
47 21
436 23
436 22
47 29
410 21
439 17
48 16
48 20
443 15
400 11
48 31
49 1
448 7
49 20
49 24
427 17
309 24
444 22
411 23
426 18
405 4
50 31
51 1
429 18
51 7
438 23
428 24
437 28
51 31
448 6
52 6
440 18
389 4
410 20
428 23
437 27
427 13
52 31
331 31
402 11
448 5
428 22
53 24
53 31
54 1
351 20
54 16
410 19
54 24
54 29
375 20
411 21
428 21
432 22
451 2
375 16
451 1
420 18
56 20
407 14
56 31
448 4
442 25
57 16
411 20
407 11
445 23
429 17
410 17
258 24
437 26
427 12
448 3
430 25
346 16
450 32
409 24
412 15
342 16
425 20
346 13
60 20
430 24
427 11
412 14
426 17
61 11
448 2
405 2
417 13
448 1
415 22
438 22
336 17
430 23
62 20
428 20
441 22
355 20
450 31
406 6
63 20
444 21
430 22
415 21
421 22
346 7
409 23
428 18
426 11
399 5
65 16
411 19
407 6
397 32
66 16
418 14
447 32
430 21
339 31
67 20
67 24
447 31
447 30
444 20
423 11
424 11
433 22
438 21
397 31
68 31
434 23
447 29
417 9
450 30
395 23
440 17
415 20
70 16
70 24
339 17
432 21
415 19
313 13
370 24
428 17
411 17
434 22
415 18
420 10
447 28
410 14
328 17
450 29
450 28
437 25
430 20
447 27
437 24
398 5
416 17
409 21
416 16
440 15
416 15
75 20
75 29
447 26
414 6
420 8
394 14
76 29
447 25
440 14
450 27
415 16
370 23
409 20
285 5
437 23
425 19
441 21
304 11
409 19
310 20
419 24
418 13
80 8
403 9
444 19
345 24
413 24
81 1
433 20
444 18
81 20
81 24
443 14
450 26
435 17
361 23
409 18
441 20
379 24
374 31
447 24
440 12
440 11
83 20
250 31
421 21
445 22
445 21
85 1
365 24
361 16
437 22
425 18
408 8
440 10
450 25
420 7
440 9
413 22
442 24
400 5
447 23
419 22
447 22
419 21
418 9
278 26
88 16
411 9
88 24
328 16
304 1
441 18
315 13
374 24
417 8
289 29
303 31
90 31
430 18
445 20
445 19
411 8
237 31
450 24
417 7
443 12
430 17
92 31
441 17
327 31
418 8
441 16
308 11
360 24
443 11
443 10
437 17
445 18
411 6
95 17
444 17
440 5
428 16
431 17
413 21
447 21
315 6
447 20
429 11
437 15
409 13
447 19
434 17
445 17
432 17
385 20
427 6
425 11
432 14
99 16
444 16
447 18
315 1
437 14
438 18
450 23
101 20
425 9
101 31
365 23
412 10
445 16
345 20
370 22
445 15
450 22
350 20
438 17
444 15
442 23
103 31
445 14
278 18
433 17
445 13
406 5
104 26
313 11
105 1
326 31
444 14
423 9
417 5
264 20
312 31
429 10
106 16
410 8
436 17
242 20
447 17
107 1
335 17
450 21
419 20
439 15
313 1
447 16
447 15
432 13
419 19
274 2
432 12
335 16
444 13
408 7
109 16
284 24
354 24
433 14
109 29
431 13
261 24
385 4
447 14
430 13
349 31
374 23
447 13
444 12
447 12
415 13
429 8
112 1
321 1
284 20
419 18
289 12
418 5
256 31
416 8
113 16
441 15
113 20
410 6
441 14
436 15
264 16
230 20
423 8
432 11
114 24
433 11
114 28
442 22
431 12
428 14
360 16
359 31
447 11
431 11
450 20
116 20
412 9
425 6
117 1
447 10
431 10
416 6
447 9
365 20
432 10
317 1
438 15
118 28
370 20
434 14
289 11
444 11
412 8
370 16
418 4
119 31
236 31
298 13
447 8
450 19
435 13
120 31
298 1
289 1
413 20
365 16
121 24
442 21
427 5
122 1
437 11
444 10
419 14
400 4
406 4
122 29
450 18
445 12
435 11
364 31
256 29
419 13
425 4
284 5
261 16
430 11
436 11
439 14
406 3
438 14
124 24
443 9
445 11
374 20
125 20
407 5
447 7
447 6
407 4
447 5
126 20
417 4
428 13
303 16
394 8
415 8
414 4
127 31
236 20
447 4
423 5
450 17
414 3
283 31
425 3
309 20
430 10
130 20
395 20
384 3
349 20
447 3
393 23
443 8
131 31
345 14
288 31
433 6
447 2
413 19
447 1
354 20
409 8
133 16
450 16
450 15
308 1
419 9
397 23
439 12
408 5
428 11
388 20
450 14
422 19
273 11
135 20
135 26
135 29
426 6
293 31
288 24
446 32
428 10
426 5
446 31
137 1
445 10
419 8
429 5
441 11
138 1
425 2
440 2
446 30
434 11
450 13
297 31
446 29
428 6
437 9
450 12
441 10
443 7
402 5
431 5
349 19
439 9
431 4
309 17
428 5
429 4
278 1
443 6
428 4
442 18
143 1
439 7
255 31
143 20
303 13
144 1
434 9
408 4
426 4
444 9
446 28
446 27
401 5
445 9
349 17
268 16
354 16
438 11
293 20
445 7
450 11
441 5
417 3
438 9
147 31
411 3
431 2
148 20
148 31
446 26
402 4
439 5
303 1
149 20
414 2
378 31
439 4
431 1
426 3
150 20
446 25
408 3
442 17
151 16
344 24
446 24
416 5
442 16
152 16
441 3
423 3
241 1
446 23
349 16
319 1
283 5
442 15
419 7
153 31
444 7
369 24
446 22
433 4
155 11
439 2
409 7
418 3
418 1
446 21
330 31
156 16
410 3
437 5
432 4
156 31
446 20
426 1
415 5
267 31
326 29
277 26
158 16
326 16
302 31
429 3
436 4
416 4
446 19
423 2
330 17
442 14
387 20
443 5
330 8
427 4
409 3
446 18
161 29
438 5
267 29
424 2
436 1
444 6
450 10
427 3
422 7
413 14
329 31
403 5
437 3
344 20
403 4
416 3
164 20
363 23
359 20
221 1
378 20
414 1
438 4
442 11
444 5
413 9
450 9
348 24
420 1
445 6
167 20
395 16
245 20
450 8
415 4
378 8
446 17
307 1
358 24
395 14
412 3
430 4
432 2
435 4
325 31
434 5
422 6
446 16
434 4
446 15
428 3
429 1
428 2
446 14
446 13
442 10
446 12
421 8
423 1
419 1
325 20
373 31
287 15
443 4
446 11
369 20
404 5
425 1
297 24
444 3
358 20
320 29
373 24
348 20
416 2
444 2
353 20
277 24
220 20
421 7
176 20
277 20
427 1
255 1
428 1
415 3
267 16
316 6
445 5
434 3
403 2
445 4
282 23
386 20
446 10
421 6
422 2
413 4
446 9
404 4
443 3
444 1
393 20
442 8
287 13
373 20
446 8
282 16
446 7
334 17
272 2
302 13
392 20
442 7
446 6
320 1
183 20
441 2
442 6
442 5
450 7
413 3
184 16
446 5
312 29
406 1
302 6
344 13
384 1
445 2
186 16
422 1
442 3
446 3
415 2
443 2
368 20
450 6
329 29
450 5
188 20
415 1
445 1
404 2
446 2
446 1
189 20
297 1
302 1
424 1
190 16
190 20
190 31
450 4
421 2
316 1
348 13
430 1
435 1
450 2
192 6
450 1
434 1
192 20
442 2
421 1
193 6
193 16
324 17
**************************************************
Basis set for O
--------------------------------------------------
441 96
403 95
409 94
435 96
440 96
433 95
415 95
1 40
1 41
1 42
451 96
422 94
412 96
1 46
449 96
429 96
435 95
1 50
423 92
1 52
1 53
449 95
1 55
451 95
449 93
449 91
420 94
449 90
440 95
449 89
451 94
428 96
430 95
443 96
397 94
1 68
1 69
1 70
433 92
451 93
394 96
433 91
1 75
451 91
1 77
451 89
377 70
409 92
428 94
424 72
451 88
451 83
426 95
1 86
449 85
449 83
333 67
421 94
1 91
433 90
403 85
413 93
443 95
414 94
429 95
409 90
451 81
416 93
254 91
434 96
440 93
419 86
266 77
435 92
451 80
449 81
418 86
342 84
380 94
427 92
440 92
2 50
428 91
449 79
449 78
263 62
301 89
413 90
451 79
271 91
412 81
451 78
421 92
421 91
189 58
380 78
435 91
352 87
449 75
189 48
410 80
449 74
266 62
286 89
129 91
449 72
443 94
438 94
2 77
266 61
422 92
328 91
449 71
449 70
442 96
395 96
444 96
449 69
449 68
444 95
421 89
426 91
438 93
440 89
420 88
421 88
449 66
417 86
433 87
414 93
449 65
444 94
426 89
426 87
444 93
441 93
421 87
449 64
419 83
184 58
63 77
83 60
433 86
83 58
432 92
433 85
429 91
395 94
449 63
391 38
434 95
323 91
410 78
429 89
414 91
449 62
449 61
11 93
449 60
412 77
451 77
438 92
445 96
179 58
419 82
435 90
429 88
263 58
427 91
422 87
3 75
449 58
449 57
444 92
451 75
281 77
451 74
441 92
426 85
62 91
451 73
314 55
341 67
449 54
431 92
427 89
188 68
399 94
441 91
405 85
445 95
444 91
410 76
426 84
323 65
319 89
405 84
314 52
372 69
441 89
426 83
426 82
23 91
435 89
396 94
451 72
328 89
449 52
449 51
445 94
318 47
449 50
449 49
412 76
417 83
449 48
445 92
214 43
421 80
439 93
441 87
438 91
451 70
429 87
449 47
431 91
412 74
451 68
427 85
437 93
433 84
18 91
449 45
420 82
367 57
410 75
449 44
424 67
377 61
413 81
430 91
11 91
433 83
445 91
430 89
431 89
149 68
73 91
451 67
266 58
432 91
427 83
412 73
449 43
436 94
438 90
338 61
436 93
11 89
445 90
199 33
433 82
449 42
239 33
410 74
5 42
442 94
423 68
424 66
418 83
401 84
438 89
418 82
439 92
394 58
440 87
429 82
424 54
398 43
328 65
449 41
443 93
437 92
449 40
424 48
412 70
411 81
444 90
430 88
407 91
423 67
440 86
418 77
442 93
445 89
440 85
134 33
442 92
394 44
425 84
449 39
431 88
415 79
414 84
449 38
276 40
443 92
429 81
332 41
451 66
444 89
442 90
328 61
109 91
440 81
411 80
430 86
144 66
198 91
451 65
436 92
451 64
413 78
285 77
451 62
434 92
347 78
449 34
421 72
444 88
357 57
412 67
449 33
444 87
408 83
67 33
417 74
372 61
448 96
169 33
448 95
435 85
6 56
434 91
6 58
444 86
262 61
443 91
410 69
406 80
322 91
431 85
314 47
310 91
451 61
416 80
448 91
270 91
436 91
423 64
448 90
429 80
159 33
427 80
444 85
418 74
377 45
28 91
451 60
429 79
322 65
451 59
9 84
6 87
448 89
411 79
448 88
451 58
451 57
327 91
306 34
389 38
280 68
448 85
306 33
451 56
357 45
305 91
290 61
434 90
158 91
420 79
416 79
409 78
66 77
448 83
347 76
213 33
7 53
403 74
402 84
72 33
445 85
451 55
416 78
429 76
409 77
444 84
441 84
212 77
417 70
432 90
315 80
437 91
448 81
435 82
431 83
441 83
425 80
411 78
429 74
372 58
410 67
7 78
435 81
439 91
418 73
434 87
376 78
421 68
409 76
417 69
413 76
319 61
71 77
425 79
438 87
440 78
312 91
433 76
448 79
418 71
448 78
423 57
413 74
451 54
430 85
448 75
418 69
437 90
305 68
448 74
448 72
444 82
71 68
65 91
331 67
448 71
417 68
448 70
399 79
444 81
440 76
442 89
444 80
430 82
448 69
421 67
434 86
435 79
305 61
425 74
61 48
443 90
427 75
448 68
427 74
431 82
419 73
431 80
448 67
371 72
409 75
212 58
439 89
428 80
443 89
406 78
242 78
418 68
422 72
451 53
439 88
441 82
28 84
437 88
430 80
426 76
430 79
410 66
280 33
448 65
419 72
426 75
416 74
388 70
440 74
85 91
445 84
448 64
434 85
448 63
438 86
406 76
309 83
319 48
376 66
444 79
290 33
415 76
65 58
411 76
445 83
427 73
186 77
448 62
421 57
443 88
442 88
444 77
448 60
81 33
167 91
312 89
371 57
444 76
434 83
11 73
285 58
444 75
451 51
418 67
406 75
448 58
371 33
428 79
432 89
445 82
300 77
440 70
265 58
198 33
448 57
451 49
376 61
444 72
321 91
418 66
451 47
435 78
437 87
434 82
419 71
438 85
413 70
445 81
451 46
437 85
448 54
418 63
431 79
80 61
327 89
433 70
451 44
380 73
436 90
415 75
424 41
451 43
440 68
327 65
405 77
442 87
432 88
451 42
427 71
444 71
404 71
317 47
411 74
309 70
426 73
356 57
448 51
347 67
416 70
408 78
416 69
448 50
416 68
448 49
451 41
419 70
451 39
432 86
445 80
275 33
448 48
448 47
448 46
148 58
341 61
431 77
444 69
445 79
242 33
448 45
423 48
438 84
435 76
448 44
101 91
408 77
380 66
435 75
233 68
445 78
408 76
434 79
448 43
12 58
408 75
410 57
386 66
439 87
416 67
118 91
428 77
444 68
284 77
434 78
451 37
445 76
445 75
351 57
436 89
331 41
316 91
405 73
12 77
376 42
418 59
448 42
228 70
261 61
419 67
442 83
420 73
424 40
425 73
420 72
448 41
313 91
448 40
427 67
414 74
310 90
416 66
444 67
401 66
448 39
13 58
428 75
432 85
337 67
279 33
445 74
414 73
448 38
451 36
415 74
445 73
415 73
427 66
13 74
405 71
408 74
13 77
445 71
451 35
137 91
422 70
443 81
409 67
409 66
337 65
414 71
445 70
396 90
429 69
415 72
237 91
404 54
445 69
451 34
418 58
417 65
450 96
448 34
450 94
14 58
434 76
448 33
445 68
432 83
412 49
447 96
433 69
405 67
14 68
438 83
397 90
447 95
435 74
447 93
440 65
425 72
447 91
14 77
14 78
420 71
447 90
445 67
439 86
447 89
14 86
447 88
107 69
447 87
432 82
444 65
278 91
407 85
14 94
416 65
432 80
405 65
437 82
447 86
319 47
447 85
438 82
447 83
310 83
427 64
97 33
450 93
447 81
450 91
414 70
409 57
439 85
422 68
284 68
430 73
438 81
447 78
434 67
408 72
415 71
426 71
447 77
447 76
436 87
321 52
284 33
418 56
15 68
444 64
15 70
430 72
437 78
412 44
427 61
441 81
422 67
431 66
447 75
309 65
407 78
428 72
430 71
431 65
350 70
428 71
438 79
415 70
450 89
414 68
330 91
419 64
347 57
447 72
407 76
417 64
438 78
370 74
420 67
410 45
447 71
447 70
283 91
447 69
426 68
429 66
346 77
450 86
444 63
447 68
445 65
444 62
443 80
380 57
16 53
16 54
447 66
257 58
444 61
161 91
444 60
425 71
431 59
436 85
346 67
407 74
425 70
299 89
436 84
410 44
419 63
257 33
439 84
16 73
16 74
447 65
426 66
447 64
444 59
424 39
106 62
431 55
423 43
447 63
427 60
441 78
445 64
447 62
430 69
441 76
303 89
447 61
427 59
418 51
408 70
429 65
447 60
437 76
447 59
375 61
450 83
406 67
439 82
442 81
96 33
326 89
447 58
447 57
445 63
437 74
443 79
443 78
408 68
283 77
422 60
166 69
441 74
425 69
444 58
441 73
447 56
117 47
408 67
127 73
315 59
447 55
355 67
439 81
414 65
408 66
321 33
450 81
450 80
445 62
422 57
411 67
443 76
415 68
419 58
17 82
438 74
450 79
432 72
425 67
410 42
95 68
447 51
450 78
437 65
425 66
289 33
428 69
407 70
442 79
436 78
418 49
105 69
447 49
431 50
434 63
355 66
256 91
405 42
418 48
450 77
423 42
444 57
427 57
438 71
436 76
299 77
450 75
430 67
447 47
445 61
428 66
444 56
447 46
434 60
435 67
441 72
439 79
425 60
447 45
445 60
442 78
445 59
439 78
415 61
447 44
313 51
417 56
19 35
450 74
430 66
268 58
215 77
447 43
447 42
447 41
19 61
398 41
407 67
418 46
406 47
442 76
427 54
432 65
442 75
408 59
355 57
442 74
421 47
409 44
422 56
447 40
425 54
441 70
294 55
428 65
401 40
171 77
420 65
426 61
444 55
330 45
428 63
336 67
299 47
402 38
450 73
443 74
379 74
430 65
416 56
415 58
422 48
429 56
408 57
422 47
349 70
320 91
447 39
444 53
412 38
307 48
447 38
426 54
438 65
450 72
437 63
20 91
398 40
438 63
443 71
444 52
436 74
426 51
408 56
450 70
409 43
447 35
441 65
409 42
447 34
450 69
283 43
412 37
444 51
226 70
21 73
445 58
330 42
346 57
433 49
447 33
450 68
308 48
413 44
425 48
21 88
423 39
21 91
446 96
171 33
420 57
435 58
435 54
443 69
246 58
444 50
345 67
440 56
446 95
446 93
226 68
22 68
325 89
443 67
348 78
417 49
445 57
423 37
442 67
363 95
446 92
443 65
370 45
419 51
325 65
267 91
335 80
432 59
441 61
444 49
450 67
435 47
406 42
446 89
450 66
450 65
442 65
439 74
348 70
288 68
379 57
165 91
450 64
436 67
422 43
345 44
404 34
434 49
446 85
443 61
446 83
417 48
422 42
439 72
439 71
424 37
236 68
445 55
450 62
303 55
429 48
24 78
450 61
446 81
421 43
425 47
316 47
442 61
369 73
439 66
439 65
444 48
425 40
428 60
416 50
426 49
427 50
325 55
375 45
430 48
446 80
439 64
446 79
445 54
446 78
438 58
420 48
439 63
444 47
446 77
428 59
400 43
446 76
378 57
264 61
26 69
206 33
410 38
435 42
446 75
415 43
136 66
442 59
450 60
445 53
450 59
445 51
307 47
418 42
426 47
437 56
442 58
413 38
145 66
344 80
298 42
446 74
311 86
425 39
430 47
27 68
446 73
441 55
422 39
413 37
409 38
446 72
344 67
425 38
443 58
427 47
450 58
445 49
446 71
335 65
27 91
264 58
441 49
446 70
443 52
450 56
450 55
28 48
437 54
440 49
408 42
440 47
420 47
439 60
406 35
430 40
28 71
419 48
408 41
438 51
450 51
411 45
245 91
450 49
443 45
443 44
374 61
428 55
441 42
344 65
403 38
429 47
438 49
344 59
441 41
446 67
415 42
441 40
399 42
440 44
423 35
422 35
429 46
393 69
135 91
430 38
441 39
407 42
420 43
446 66
443 43
446 65
267 61
445 47
440 42
359 66
420 42
320 52
426 41
408 40
418 40
442 45
309 55
354 70
436 51
32 58
425 35
440 41
450 48
297 61
446 64
32 68
442 43
440 40
329 91
440 39
343 66
444 46
437 47
446 63
446 62
430 37
445 45
308 33
450 47
446 61
430 36
435 35
395 58
429 44
445 41
423 34
444 45
35 33
334 67
422 34
407 41
434 38
368 73
427 40
429 42
444 41
446 60
35 87
442 42
440 36
444 40
421 42
36 58
429 40
324 91
324 89
428 50
431 39
368 66
155 66
446 59
434 37
37 33
414 41
37 58
446 58
441 38
445 40
419 46
196 33
368 57
417 43
446 57
267 58
37 87
444 39
38 33
405 37
446 56
450 46
446 54
407 37
185 33
130 68
302 77
446 53
430 35
155 61
293 55
429 38
409 35
348 67
415 39
426 38
324 65
419 45
313 33
436 48
40 68
411 44
445 39
41 33
450 44
446 52
384 33
446 51
450 43
436 47
439 52
445 38
417 41
416 44
446 50
443 42
438 40
277 68
442 41
415 37
438 39
450 42
403 34
442 40
439 49
339 66
434 35
442 39
43 60
443 41
446 49
195 68
433 38
431 36
416 43
44 33
339 65
405 34
287 58
282 68
400 39
443 40
373 95
431 35
433 37
450 41
431 34
436 41
45 33
417 40
415 35
302 68
443 39
416 42
431 33
443 38
419 42
416 41
432 39
439 42
408 38
324 55
425 33
450 39
424 35
47 33
450 38
444 34
450 36
450 35
421 39
446 47
446 46
405 33
445 34
417 39
315 47
419 40
339 61
416 39
408 37
439 41
428 47
398 39
432 36
428 40
435 33
255 61
429 36
115 33
277 34
446 45
439 40
420 35
446 44
434 33
429 35
446 42
50 58
373 76
437 38
373 74
407 35
439 39
416 37
433 35
387 34
408 35
424 34
373 73
421 35
446 41
373 61
437 36
445 33
446 39
302 48
450 34
414 37
436 33
426 33
411 42
446 36
443 35
52 77
428 37
419 37
411 38
433 34
53 42
421 34
419 35
446 35
432 34
155 33
437 35
433 33
430 33
432 33
410 35
429 33
150 61
348 57
446 33
307 33
411 37
150 33
424 33
418 35
302 33
411 35
56 33
444 33
428 33
415 34
443 33
**************************************************
Basis set for H
--------------------------------------------------
449 106
449 105
1 99
413 106
347 106
174 106
1 103
1 104
1 105
1 106
383 101
169 104
291 106
338 106
164 103
174 104
2 103
408 106
2 105
2 106
436 106
169 103
281 106
438 106
362 106
296 106
3 103
323 104
3 105
377 102
377 101
441 106
416 106
184 100
214 106
444 106
310 106
4 104
408 105
4 106
377 100
424 106
429 106
338 105
281 103
451 106
263 104
5 104
229 102
416 105
377 99
442 106
415 106
412 106
301 106
406 106
281 102
380 105
444 105
377 98
377 97
380 102
323 102
323 100
163 102
435 106
338 104
380 101
437 106
439 106
449 104
415 105
430 106
406 105
380 100
416 104
291 103
380 99
362 105
347 105
413 105
167 103
394 106
183 103
426 106
449 103
422 106
263 103
449 102
9 106
376 102
451 105
442 105
409 106
263 102
173 106
449 101
286 106
430 105
306 104
376 101
11 98
11 99
427 106
409 105
199 106
425 106
443 106
228 104
318 104
12 97
12 98
372 105
12 100
415 104
12 102
12 103
12 104
12 105
12 106
13 97
13 98
352 105
13 100
431 106
13 102
406 104
13 104
13 105
13 106
14 97
424 105
14 99
383 100
14 101
14 102
14 103
14 104
14 105
14 106
15 97
15 98
352 104
15 100
15 101
15 102
449 100
449 99
352 103
15 106
16 97
16 98
16 99
406 103
451 104
376 100
16 103
449 98
384 106
404 103
444 104
17 98
431 105
357 103
276 103
438 105
17 103
341 106
383 99
357 102
18 97
18 98
357 101
18 100
333 104
194 103
403 101
312 106
18 105
367 100
19 97
19 98
444 103
403 100
431 104
438 104
401 101
449 97
395 106
396 106
423 106
439 105
323 98
20 100
306 103
406 102
448 106
341 104
372 102
20 106
21 97
434 106
21 99
333 103
21 101
421 106
420 106
376 99
448 105
352 100
376 98
22 98
451 103
22 100
310 103
391 101
448 104
397 106
22 105
427 105
23 97
23 98
372 101
441 105
419 106
23 102
407 106
448 103
23 105
416 103
372 100
372 99
314 104
427 104
199 103
430 104
448 102
372 98
448 101
426 105
338 103
405 106
25 99
440 106
189 102
406 101
25 103
352 98
25 105
426 104
338 102
26 98
26 99
26 100
406 100
445 106
26 103
440 105
423 105
405 105
27 97
27 98
314 103
27 100
254 97
400 101
27 103
27 104
301 99
375 105
28 97
28 98
314 102
421 105
414 106
347 104
28 103
28 104
448 100
409 104
276 100
413 104
29 99
408 104
442 104
366 102
29 103
433 106
347 103
286 102
435 105
413 103
381 105
244 103
423 104
347 102
30 103
30 104
402 101
30 106
31 97
31 98
31 99
31 100
199 101
448 99
31 103
435 104
436 105
399 101
352 97
32 98
32 99
32 100
266 102
32 102
32 103
338 100
306 102
318 102
422 105
333 100
33 99
448 98
33 101
306 100
33 103
436 104
438 103
323 97
338 99
424 104
34 99
371 106
34 103
375 102
328 106
182 104
375 101
417 106
35 99
407 105
286 100
35 103
448 97
442 103
424 103
36 97
341 103
36 99
307 104
427 103
36 103
341 102
371 105
337 106
37 97
37 98
37 99
407 104
371 104
404 101
37 103
351 105
419 105
312 103
441 104
356 106
38 99
182 103
424 102
38 103
38 104
447 106
306 98
291 98
439 104
39 99
307 103
420 105
39 103
39 104
271 98
253 102
435 103
417 105
375 100
40 100
305 106
432 106
382 101
436 103
40 106
441 103
434 105
375 99
41 100
351 104
415 103
432 105
447 105
189 99
322 104
42 97
391 100
42 99
42 100
266 99
42 102
42 103
301 97
421 104
42 106
351 103
347 100
43 99
431 103
224 100
365 106
43 103
300 106
309 103
322 102
328 103
347 99
44 99
436 102
214 98
305 104
44 103
44 104
347 97
44 106
45 97
45 98
437 105
428 106
420 104
258 106
45 103
371 102
391 99
398 101
46 98
399 100
412 105
407 103
310 100
46 103
431 102
295 102
400 100
395 101
346 106
47 99
47 100
447 104
47 103
342 106
214 97
262 102
48 97
48 98
48 99
426 103
451 102
48 102
48 103
428 105
365 102
314 98
394 101
49 98
49 99
417 104
258 105
49 102
49 103
233 105
290 106
319 106
394 100
50 98
50 99
439 103
433 105
305 103
50 103
50 104
408 103
51 97
51 98
451 101
341 98
308 104
312 100
418 106
420 103
337 104
447 103
52 97
52 98
315 104
295 97
440 104
280 106
418 105
434 104
266 98
451 100
53 97
427 102
441 102
422 104
280 104
286 98
53 103
275 106
252 104
53 106
54 97
54 98
423 103
280 103
208 103
442 102
54 103
419 104
290 104
286 97
394 97
55 98
423 102
333 98
410 106
337 103
432 104
412 104
361 102
252 102
351 99
439 102
56 99
285 106
318 98
333 97
56 103
56 104
328 102
57 97
57 98
57 99
425 105
430 103
57 103
280 100
445 105
381 101
58 98
393 106
58 100
430 102
58 103
290 103
427 101
59 97
436 101
59 99
173 102
435 102
59 103
59 104
408 102
60 97
423 101
447 102
361 101
441 101
412 103
285 102
319 104
422 103
406 98
61 98
299 106
447 101
305 100
346 105
425 104
233 100
422 102
451 99
434 103
62 99
308 103
351 98
430 101
62 103
62 104
62 105
440 103
328 100
63 98
63 99
63 100
63 102
63 103
351 97
337 102
63 106
425 103
434 102
445 104
328 97
198 97
346 104
432 103
379 102
350 106
371 101
65 97
65 98
275 103
309 102
65 102
65 103
379 101
337 100
346 103
414 105
417 103
411 106
340 104
299 105
203 100
66 103
374 102
66 106
414 104
322 98
315 103
412 102
451 98
432 102
275 102
68 97
68 98
327 106
420 102
422 101
432 101
374 101
68 106
69 97
410 105
327 104
166 98
427 100
243 103
418 104
356 103
197 103
390 102
429 105
365 99
340 103
346 102
350 103
305 98
70 103
327 103
356 102
70 106
429 104
447 100
315 102
445 103
371 100
390 101
374 100
421 103
429 103
305 97
72 99
299 104
397 101
72 102
72 103
72 104
321 106
73 97
332 102
416 102
386 101
285 98
419 103
371 99
275 100
397 100
374 99
395 100
317 104
445 102
386 100
74 102
410 104
311 103
309 100
411 105
437 104
423 100
327 102
346 100
410 103
340 102
430 100
76 97
76 98
321 104
299 102
243 100
76 103
321 102
421 102
428 104
406 97
416 101
227 104
346 99
77 103
77 104
447 99
313 104
317 102
411 104
78 100
346 98
407 102
284 106
304 106
390 100
411 103
299 97
371 98
79 100
257 106
293 106
390 99
188 102
79 106
409 103
393 101
80 99
80 100
402 100
360 105
80 103
197 100
298 106
321 98
193 102
304 103
411 102
304 102
431 101
412 101
385 101
441 100
284 103
422 100
371 97
82 98
379 100
416 100
336 106
82 102
426 102
196 104
284 100
447 98
386 99
431 100
379 99
420 101
83 102
83 103
423 99
355 105
279 106
413 102
440 102
265 102
433 104
84 102
385 100
437 103
419 102
429 102
85 98
298 102
415 102
332 98
418 103
384 101
270 97
257 102
419 101
434 101
428 103
327 100
382 100
370 105
447 97
420 100
446 106
418 102
428 102
87 99
403 99
279 104
87 102
355 103
350 98
196 103
336 104
410 102
304 98
88 99
430 99
290 98
444 102
88 103
279 103
389 106
355 102
284 98
419 100
223 100
172 103
321 97
405 103
389 102
349 105
355 100
370 103
261 102
308 101
435 101
90 100
242 103
90 103
90 104
433 103
192 104
370 102
417 102
202 97
196 100
407 101
420 99
327 98
279 102
336 103
349 103
283 106
420 98
424 101
298 99
303 106
92 103
349 101
451 97
426 101
192 102
393 100
93 99
289 106
437 102
303 104
421 101
93 104
421 100
415 101
196 99
327 97
421 99
251 103
389 101
381 100
421 98
428 101
247 98
450 106
212 105
293 103
289 104
317 98
412 100
242 100
95 103
289 103
95 105
313 103
360 103
345 105
393 99
409 102
177 103
274 103
96 103
232 103
283 103
303 102
354 105
437 101
446 105
354 104
313 102
360 101
382 99
349 99
435 100
417 101
412 99
437 100
283 102
370 100
274 100
98 103
425 102
319 102
186 106
191 106
436 100
433 102
445 101
396 101
303 100
370 99
336 102
434 100
326 106
354 101
315 98
331 103
370 98
181 102
432 100
434 99
373 106
101 97
101 98
411 101
331 102
422 99
354 99
101 103
443 105
336 100
412 98
434 98
326 104
428 100
201 98
396 100
410 101
443 104
416 99
241 103
339 106
331 98
349 98
416 98
433 101
445 100
103 103
336 99
413 101
443 103
433 100
418 101
293 102
396 98
446 104
412 97
410 100
313 101
373 105
425 101
446 103
446 102
345 104
298 97
268 102
389 100
381 99
419 99
212 102
106 97
106 98
293 98
359 106
268 98
106 102
424 100
191 103
438 102
429 101
418 100
303 98
107 100
326 103
256 102
107 103
217 101
195 104
369 106
378 103
108 98
408 101
407 100
331 97
405 102
108 103
359 105
438 101
450 105
109 97
109 98
428 99
428 98
278 106
282 106
418 99
336 97
422 98
450 104
326 102
110 98
442 101
443 102
424 99
440 101
110 103
232 98
405 101
363 106
264 106
417 100
446 101
389 99
176 103
171 106
111 103
440 100
345 103
393 97
442 100
112 99
112 100
415 100
450 103
345 102
112 104
211 104
113 97
113 98
113 99
450 102
443 101
431 99
113 103
303 97
436 99
348 105
427 99
438 100
359 101
359 100
161 103
363 105
114 103
419 98
114 105
409 101
389 97
115 98
388 106
278 103
408 100
408 99
115 103
115 104
316 106
335 104
116 98
326 98
359 99
335 103
116 103
273 100
426 100
117 97
117 98
431 98
297 104
226 100
117 103
117 104
171 103
425 100
118 98
302 106
411 100
311 100
320 104
348 104
378 102
429 100
414 103
450 101
326 97
429 99
378 101
288 106
409 100
190 106
120 97
120 98
413 100
120 100
176 99
342 104
432 99
335 102
292 106
335 101
345 99
435 99
392 106
217 98
409 99
335 100
186 98
278 100
339 104
122 98
369 102
278 99
444 101
342 103
432 98
424 98
221 103
397 98
408 98
417 99
359 97
264 103
123 102
432 97
424 97
267 102
313 100
414 102
345 98
124 99
180 102
378 100
124 103
437 99
292 103
190 102
334 105
417 98
125 99
427 98
221 100
426 99
325 106
211 102
414 101
344 106
388 101
433 99
320 103
430 98
126 103
313 99
126 106
127 97
127 98
420 97
302 103
436 98
330 105
421 97
288 104
348 103
344 105
310 98
408 97
225 106
443 100
388 100
128 103
443 99
128 106
404 97
320 102
378 99
418 98
175 103
445 99
129 103
440 99
438 99
398 100
344 104
388 99
130 100
344 103
309 98
439 101
354 98
422 97
444 100
438 98
411 99
388 97
417 97
450 100
131 103
433 98
264 102
132 97
344 102
236 100
330 104
413 99
415 99
439 100
430 97
330 103
348 102
133 98
255 104
330 102
311 97
216 103
439 99
288 98
441 99
342 102
444 99
344 100
325 104
402 99
369 100
134 102
134 103
325 103
230 106
435 98
438 97
450 99
313 98
210 106
330 101
415 98
325 102
135 106
392 101
136 98
136 99
136 100
426 98
385 99
439 98
136 104
385 97
137 97
137 98
325 100
445 98
446 100
312 97
137 103
441 98
302 101
414 100
369 99
344 98
334 103
297 102
436 97
413 98
339 103
302 100
139 97
343 106
437 98
330 98
302 99
373 102
139 103
416 97
320 100
425 99
443 98
292 98
387 101
170 103
410 99
325 97
140 106
450 98
343 104
373 101
405 100
363 101
369 98
141 103
396 97
165 99
142 97
142 98
435 97
343 103
220 106
411 98
142 103
348 99
398 97
324 106
413 97
143 99
358 99
216 98
407 98
143 103
143 104
170 102
423 98
330 97
434 97
329 106
220 104
363 100
144 103
144 104
411 97
324 103
329 104
373 100
450 97
145 101
378 98
145 103
387 100
384 100
373 99
146 98
423 97
418 97
310 97
316 104
409 98
287 106
419 97
147 97
147 98
429 98
225 100
446 99
235 100
147 103
392 100
439 97
373 98
329 103
148 99
272 103
282 103
148 102
148 103
267 98
230 100
446 98
149 99
149 100
320 98
264 100
149 103
443 97
210 102
277 103
150 97
343 102
324 100
150 100
277 100
415 97
150 103
185 103
250 97
392 99
399 97
324 98
220 103
297 98
151 102
151 103
426 97
277 99
425 98
329 102
339 102
358 98
329 100
152 102
410 98
441 97
402 97
373 97
425 97
329 99
287 103
397 97
405 97
329 98
410 97
339 101
444 98
414 99
154 98
324 97
445 97
282 101
348 98
154 103
316 103
440 98
440 97
155 97
427 97
437 97
155 100
444 97
316 102
155 103
155 104
409 97
156 97
368 105
387 99
339 99
319 98
316 98
156 103
329 97
282 98
292 97
414 98
353 103
348 97
342 98
368 102
368 101
442 99
407 97
287 100
158 97
158 98
297 97
384 99
395 97
431 97
442 98
255 97
368 100
334 98
159 98
368 99
428 97
353 98
433 97
159 103
287 98
343 98
414 97
353 97
308 99
368 98
446 97
442 97
272 98
264 98
429 97
161 98
**************************************************
Configuration num. 1
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.94340000000000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 9.94340000000000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 13.8446000000000
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.57506608057800 1.69801343742600 0.102125799467986
4.01553132052400 0.824764858664035 5.24952994304196
1.34291105756802 4.17417110827603 1.96664661223805
3.80102851723198 3.32858327850202 3.54297850829998
1.60927604997601 1.73083361780597 7.00671135687602
3.92390597197800 0.784241924040019 12.1935343993540
0.970462814145981 4.26989950139797 8.67043549064001
3.40841913540398 3.34813399158200 10.4841084103140
1.48228302197001 6.64472776134003 0.155977001642002
4.15256419950998 5.74587433097401 5.23669973688402
0.775124223975970 9.16725409167399 1.87576387398401
3.29684374683402 8.22005048107200 3.48349712264401
1.49916114799800 6.63240132609600 6.73691692951196
4.00815192564801 5.73702957724001 12.2644785600260
0.670186054905996 9.03447012694201 8.40479873510204
3.32988417352398 9.14322487123403 9.86467345555998
6.56788277972397 1.65948902676802 13.7550165774560
9.00984997023998 0.761484961629978 5.25319045528195
6.24630984296800 4.11766336268003 1.68912329847800
8.59475806384203 2.67737350645802 2.74194905784802
6.57975161970001 1.80659108976399 6.96609808432995
9.08133923774803 0.766780717035966 12.1260990141060
5.91321021863003 4.27888008197597 8.65149746230004
8.41883674632398 3.32098831071399 10.4036710074220
6.50107635644599 6.68161280364003 0.106998406438019
8.83231275078797 5.79026743574598 5.37877994438396
5.78511695341400 9.22785245259603 1.81465990120797
8.24036365406397 8.22723657625197 3.53878664031201
6.35418529239803 6.92948883921999 6.83060264548205
9.00005074953999 5.77420397247999 12.1757011700940
6.04464675322802 9.37920442418600 8.78865037666004
8.29115135937599 8.28927414489003 10.3852625350320
0.443181514227994 1.03442651879802 1.44019434466603
2.88209876566201 1.75975876953798 4.03045171990998
2.03470750143000 3.43292245715603 0.432119593444013
4.57202871605798 3.94870411554000 5.04123544401405
5.04304986103996 2.81793649131200 2.26375602006397
2.75289671191202 4.73571467987597 2.92092706259203
3.20727240642597 0.754568034288022 6.91959075022602
0.691509079602017 1.74439571936801 5.31282731579600
0.559448397785969 0.984772261652033 8.39495979321999
2.77770052321199 1.69916378937202 11.0381468740620
2.09389270634397 3.50558017359797 7.41602806344399
4.51395229967798 4.02270995815400 11.7914470660140
4.36473786078602 3.15809911153800 8.83572769294601
1.87871126600196 4.44908941336400 10.3145159368020
3.19299845685803 0.751823556454018 5.878929410195925E-002
0.738919608537965 1.72730729043000 12.2467062470060
0.384656849375996 5.72645646171800 1.44113453145201
3.05374432174597 6.36916661544200 3.85012262065203
1.92032688085203 8.40927616722402 0.649428173086005
4.43202942255001 8.98282510168200 4.73765091676800
4.09742486462202 8.35452959663599 1.78651493697600
1.59885944357002 9.07685963661403 3.55163207553003
3.30185134250797 6.03100669541003 6.89722590649402
0.726322215643982 6.11403517918398 5.14158498130203
0.468876353602002 5.97637974392400 8.13204156333798
2.86971167567798 6.41812493402199 10.9881884965160
1.44861725485402 8.47744950969999 6.81493914193399
3.96282841693799 9.04628706237000 11.5695755831040
4.53799892106797 8.32015705264802 8.75361855460402
1.67747057189403 8.37255469385400 9.80626544174199
3.13190461631398 5.68603564581202 7.668620852196589E-002
0.636943976064020 6.76590459638401 12.3106817282680
5.48205614160799 1.08391263305002 1.32632181743603
7.83077124333798 1.44661137277202 3.95166985428605
6.94830612711598 3.48486737535999 0.108461503765981
8.58338679160197 3.96955443099998 5.46330939569802
0.435306739163986 2.94380392643799 3.10284607571401
7.64558566003998 4.24946412401998 2.86911198573997
8.16800264867800 0.787080565871971 6.92349091249197
5.67234676590002 1.76803495966000 5.30217514211004
5.52301250903798 1.16131533997202 8.32986206868203
7.92279979675400 1.56620322985598 10.8742522841260
7.02902386416399 3.57670143587202 7.34216310751002
9.51435342660803 4.03182726048201 11.7042716347480
9.33848610175200 3.22561917263403 8.77420173676197
6.85220714347598 4.40164955139803 10.2861637189080
8.19802425912801 0.690017669035976 13.7752310779160
5.68497100597397 1.47162986207802 12.1051227837540
5.46440958962800 5.80597184283801 1.39321255612000
7.86172892546401 6.44454017272597 3.93008958403604
6.95653379344601 8.43745536508799 0.606488869293987
9.40505726418601 8.92730244872397 4.82940807995798
9.06723601635801 8.27001228758000 1.85913277134197
6.58935833617597 9.18378270719197 3.52501929318004
8.19194208021602 6.55042634555203 6.96708132782205
5.76268862037402 6.57078505931603 5.15762159681997
5.31652408614600 6.01291090061804 8.14603928461402
7.85951860707798 6.50743685112398 10.8603993773660
6.07018090725801 8.72763092257001 7.01960981691201
9.54360502016199 8.97762191932997 11.5589747728840
8.90350968233600 8.31770252435799 8.58175390534002
6.76657865946996 9.33087900301603 10.4729532623100
8.11697878761601 5.69253524865600 13.8243980981260
5.57861391372402 6.77653240060602 12.3185216483560
7.04630708430802 8.90232850584998 7.88507868117197
6.58782188200801 9.24110282856799 6.25956038245997
8.46309680840403 2.16435342855598 1.41393266137196
8.36368170086399 3.60329088294401 4.50381493053799
3.21412191751600 0.575071268998031 9.48953159030796
1.89305402389802 6.08417673992797 11.1776219431800
3.19416541428200 6.52930865206597 4.87829405478797
2.67991165874198 8.56301634462598 2.23984556518797
8.45190650604397 3.20358608974397 8.97888224140602
9.39326886631599 3.25448436566402 7.72602914745204
==================================================
Total energy (eV)
--------------------------------------------------
-682.015699107098
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.410390317819701 0.244344935157139 -0.604511508938304
5.286332731964620E-002 0.172453736169536 0.493503634529314
0.256982132549973 0.282419212937289 -0.120214970438791
0.470569257468718 -0.712928056676081 -0.206705269437600
0.270715886716604 3.508178741832711E-002 -0.260163599308700
0.455602880873114 -0.625120079004787 9.656160233814642E-002
4.55761742494057 2.81876225112734 -0.356398044279133
0.357637819324228 9.077846325089532E-003 6.055267790732070E-002
0.703710082651558 -0.369835363599244 -0.296988724624892
8.57869299792699 -6.83466816454367 4.78634439864436
-0.726742710249181 4.991479639184678E-002 0.345895102715238
1.17583377453364 1.15570440268876 1.41440504844122
-0.364250104031987 0.383150961884819 0.378430191418791
-0.319480381638309 0.714908169519474 -0.504583140750592
-0.106531159924310 -0.851890231540557 0.902922697731914
0.296766709132324 -4.12820281097010 0.433496868195347
-0.338571211341558 -0.307924234281618 -0.843811819275907
0.697640474693745 0.271398294463302 -0.303762072128834
8.135521667367525E-002 8.872314647550303E-002 -0.337792430280044
0.782506693436308 0.461790854856578 2.12813675924793
-0.929797718867000 0.215904342326723 0.449864539858184
-0.274353202526787 -0.108142071444597 -0.334630114045070
-0.467020447337393 0.162403861174746 1.28070477284877
-4.56685348241606 -0.302221764150319 10.6278290349174
6.815422851515691E-002 0.407737980017274 -0.591919291733398
-0.340042997766084 -0.598758093774117 -0.563162304799844
0.610221686506079 0.204071715583496 -0.661072600209232
-0.185885018075522 -0.370026579314047 -0.515690409023745
-0.146599242603059 -2.14955068133454 8.112544358543675E-002
-0.527963048121454 2.045718533644271E-002 0.133261903068581
-1.97747669551099 1.37107238503192 4.30616715566961
-1.03810337962371 0.594290550687989 -0.118754767177482
3.62126324570616 -3.10646750337547 -2.01376210002606
4.70495685111595 1.27060061638191 1.10850329659278
-2.77511375703840 -2.72611545425865 2.35563929142788
-2.62990408013152 3.24840050023680 -2.44548986484022
-0.787524943958894 6.04154077167013 2.60601845963898
-1.42751788604562 -7.32490759937362 -2.21880158976554
-1.76489159408748 2.24322175798018 -3.54143461067827
-1.94592468197178 -2.41154998165911 3.85604032617213
2.80008191015536 -2.39853780972103 -2.84800996042250
4.13102441080989 2.54480062668837 1.22822835842502
-2.87360671648010 -2.41109683874632 1.04435210138676
-3.50352106167597 2.03240893412872 -1.47731894555164
0.900152943568827 3.51970478979471 3.31901445252335
0.512464844754939 -3.78057901421665 -3.64459787818298
-2.20693487196817 2.33922388294970 -3.48162341683385
-2.27331026412917 -2.55895939851273 3.82817913908855
4.44967452846352 -1.43198471070188 -1.23741225619455
2.19251261380511 4.84697257623829 0.733081692785925
-4.27193023527357 -2.13690723996017 0.595248526263509
-3.95700580043312 2.02224795961574 -1.32786542471647
4.44508109992362 1.44093217362919 2.68945047133266
-4.292065894555334E-002 -5.794244131073440E-002 -2.11952396632294
-2.83477180187301 0.877706128214307 -3.59027774684382
-2.13472194838352 0.366369507120293 3.71268486201577
3.29424820480868 -2.18872806805298 -1.45835050040620
2.06910434406895 -1.08441074117321 3.37927619336644
-1.48520309645596 -2.62854840666329 2.76329230749188
-1.41151768029350 3.76686196952718 -1.46241509492819
-0.161800129929761 3.79226969654341 3.08679843513041
0.818087110981823 2.89701233629372 -3.17155873213289
-1.95446647188470 2.58352342497945 -3.01519819761030
-1.62199796701240 -2.73390288963415 3.38468581128166
3.98709519886152 -4.57603917575017 -2.80968484665704
4.85362134950719 1.41339552501201 0.490900581340601
-2.64287108980221 -2.93996296501633 2.59195689642892
0.474051214663137 2.97473058081729 -1.83665434883016
-1.71564352496473 3.20924630590819 -2.91836146591941
-1.04885626796758 -3.43174475552324 -2.43571637044336
-1.80152970907655 2.00866636167219 -3.62748115182934
-1.50227166913096 -2.55512574502389 3.51977083124620
3.82209074921605 -1.75683363008262 -2.36930522404326
4.23534399242593 1.90350141489040 2.06144919215345
-3.38553661153022 -2.25560400638852 2.02259168421679
-3.34535871451841 2.58898628110469 -1.43114371724681
9.63201928135770 0.403812439096678 -4.31060355193271
0.119873073861551 -2.13569003777206 -3.39695121828113
-1.67224577666612 2.33943947111836 -3.63493189986931
-2.32571570296184 -1.04303849392692 3.96776824920249
4.05255122027963 -1.99023194970713 -1.53580666271112
3.59554446825499 3.01603752381365 1.98980073075912
-3.69630553946852 -2.63863393024976 0.917091257610792
-3.95261734273214 2.21251188385636 -1.31567695424481
2.44774122876301 2.01698965006147 3.72678280933259
2.26732907955521 -2.34452731562471 -3.42539761491769
-2.99234843438667 -0.820374016332700 -3.79838626618490
-2.43073447541072 -1.09966762692098 3.51298889779057
4.35368169923181 -1.88123242100782 -1.61392018294543
4.13030367210820 2.62820598551167 1.78796806662858
-1.97760568683355 -2.69005052850377 -8.74151562392724
-3.61920590232342 2.59973714946484 -1.02651771667787
3.17667500766373 1.76642167803578 3.52420898535567
1.86305616641524 -2.62579828888355 -1.71351433030489
-1.50781566530611 2.75480940272157 -3.25366666026170
-1.51815120126187 -2.51400895989244 3.63404570081370
4.14020226257966 0.423874841387900 3.53745985960184
-1.12980048096805 -1.02333463271786 1.10928083627713
-0.234160696434600 -0.218837284730098 -0.321477268342026
0.126864981005732 1.52546523904665 2.66673943714294
7.730702345102868E-002 0.133198449178579 -0.628200580190209
2.26995074913742 0.945133352226157 -0.174100668149509
-6.98594562809415 5.58307598389346 -0.388102447001784
-0.919856205932890 -0.249392993676035 -2.64323197632066
-8.74611230271745 -0.369333653083895 -2.19767508795908
0.150860912634336 -0.442923316405619 -1.43759210736501
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-284.690068342449 -276.199765354999 -270.076720926872
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.08459768484292 30.4929106107936 -7.99937485775427
**************************************************
Configuration num. 2
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.94150187784715 1.058711163457250E-003 -1.997554531158045E-003
0.000000000000000E+000 9.94231882129267 -2.069329140396353E-003
0.000000000000000E+000 0.000000000000000E+000 13.8438751866470
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.56991525237876 1.71196752529962 0.110206036529375
4.00963792214740 0.840458840464527 5.24926329159723
1.32476227714466 4.17439038794608 1.97665048917098
3.79337657512398 3.31396613828427 3.53401753915949
1.61280093658048 1.73826558709897 6.99991215944530
3.93984246207528 0.791989342506137 12.1796686278575
0.972673737579393 4.28521052939243 8.67898373537217
3.41253295140344 3.35128102068285 10.4687257696082
1.48578180816685 6.63922250271942 0.151603711213899
4.17281851577566 5.72989628382556 5.23540791913812
0.761568363790586 9.14571334436135 1.87065018142101
3.30259316825037 8.21577168085047 3.48324780556660
1.49751958519201 6.63981377311319 6.73204620305696
4.00144825310275 5.74346901430354 12.2755275730046
0.670678191754673 9.03109447815849 8.40117147421733
3.32504231433503 9.14065782606208 9.85217514423882
6.56442262287195 1.65380697928873 13.7461410383003
9.00043279009282 0.777554675655687 5.25404823971602
6.23833679290708 4.12033369011462 1.67194135442079
8.59508043768872 2.66476811473591 2.74309747279658
6.57494882290194 1.80732348063510 6.95705122586556
9.06307656099774 0.758915523510180 12.1276436252676
5.91603660061135 4.27854721759517 8.65720491230281
8.41469204539193 3.32056646862852 10.4185828908534
6.49762565624558 6.68787855616462 0.118589682101113
8.82287265744778 5.79426123054505 5.37232872640262
5.78827163416958 9.23748643295451 1.82239822278252
8.23060580132600 8.22851337362465 3.52893048823054
6.35020642925565 6.92449334322327 6.82745807843454
9.01181040758584 5.78055862099728 12.1857722138731
6.02401135654791 9.37253422073122 8.78208185488099
8.29679938332190 8.27921274680089 10.3785346046731
0.458981589190109 1.02120601060823 1.44164080312641
2.90565478998289 1.76130175064049 4.01539571827376
2.03803558104265 3.43948940020105 0.447905506572522
4.55386503043271 3.95812691504145 5.02631916612430
5.03585509246827 2.84577156951696 2.26569988905269
2.75818714888665 4.72087254649119 2.91157961672978
3.22047887157600 0.745615489671135 6.89653512323877
0.688886340414869 1.73593535799886 5.31659162865477
0.561257993526283 0.996027905697834 8.39502158657405
2.78220236253319 1.70835926739552 11.0370678558997
2.09479369619833 3.50066868874555 7.41877349474573
4.50497653231743 4.01246827965142 11.7869798849887
4.38171937364650 3.17142211269839 8.82371808397563
1.87884999550744 4.43218342964729 10.2908680594201
3.19317501983979 0.737240825768575 5.056470082701672E-002
0.731155573872171 1.71990202994530 12.2658232755278
0.405167575578603 5.72493024295134 1.44100946642670
3.06721568687515 6.36698759681479 3.84650373089383
1.91495368732956 8.41316349614318 0.658353336678601
4.42271696144982 8.98844449250193 4.73316121809017
4.10367599429978 8.35610811297987 1.78160352948144
1.59458493449783 9.07419021356991 3.54679724016539
3.30133595176344 6.04316642014312 6.88627242871977
0.721436470763675 6.14977814921713 5.14573120314993
0.468444900543511 6.00340096348399 8.11639112845669
2.87154301801903 6.40913644278517 11.0030956070690
1.43938154546970 8.46995415601507 6.83079931645054
3.96566014025307 9.05194133773933 11.5585538819955
4.52616000484220 8.32578537504454 8.76295108305463
1.69670411749988 8.38711060921973 9.81231440341998
3.13660228937987 5.68719268268795 5.799480755499629E-002
0.630123862304431 6.74917990979800 12.3245646456913
5.49009159617766 1.07647839034081 1.32800082581238
7.85585433354823 1.44528622885250 3.95382814829748
6.93748588861931 3.48388938210762 0.127225042872707
8.55462982060067 3.97877969367170 5.42498781891277
0.447638591866621 2.96148983097278 3.10542593022977
7.63383726588766 4.23855532690935 2.87936460255878
8.16452017841148 0.783690946651304 6.92673932621192
5.68523839750000 1.74964510570127 5.31835740380470
5.52066239805848 1.14851095548509 8.31783170684413
7.94609363906639 1.57006865825853 10.8823565349655
7.03224941799155 3.56405792125775 7.33326891376169
9.50983706390980 4.03224318305308 11.6970757502328
9.34982818825283 3.22432172951006 8.76359051545472
6.83772055825969 4.38967100259225 10.2653099990413
8.19343201278840 0.698772561499804 13.7459789788082
5.68836146881862 1.47239130639518 12.1106440801940
5.46696610326077 5.79852273523094 1.37713505603471
7.86777886463464 6.43930471659766 3.94855900506348
6.94275533691716 8.43022867929834 0.607111760281020
9.40020026059380 8.91874474224635 4.81869300881109
9.07160685570967 8.25272427638324 1.87779197735511
6.59795624519916 9.17931748466700 3.50972185746512
8.16623712758382 6.54598310724142 6.96388368921043
5.75681465783505 6.56445919674748 5.17335803255986
5.32159808854762 6.02536605048412 8.13992840031328
7.85651356532075 6.52364341306309 10.8841194866002
6.07094036611278 8.72544122312912 6.99736850779182
9.53845359881415 8.95098304629374 11.5300619186025
8.90076171085148 8.32959430367897 8.58384531760175
6.80515754379783 9.32064283420124 10.4589240465585
8.12505204077527 5.70327386194303 13.8364245034109
5.57255148553320 6.77120806556253 12.3306698216065
7.15724439302385 8.85967480647417 8.01188953425391
6.57114131792880 9.27906351193568 6.32668713567969
8.46759995744607 2.20484425785660 1.41531778183378
8.35621394689598 3.68534064802820 4.65854813059741
3.35601281762905 0.593288496604362 9.45169810426475
1.98447548342109 6.13536260083063 11.1561281527424
2.90194281691866 6.73178393122879 4.92471347712205
2.62909130397189 8.58989964729154 2.10644797162860
8.11729806412299 3.24943676832314 8.86717414999907
9.39806207895585 3.27833698611118 7.60862688978833
==================================================
Total energy (eV)
--------------------------------------------------
-689.808421877609
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.531525262435152 -9.481543861378436E-002 -0.718203054169112
0.252471577629486 -0.230483044403164 0.497780907183468
0.564427730263318 0.293353066124134 -0.106515873903924
0.517240518533142 -0.393578801153692 -0.399722489548301
0.141064816600508 6.063138112608211E-002 6.201602514804824E-002
9.675990088502255E-002 -0.765813753125764 0.217415024500708
3.53126551312804 1.61313532514077 -0.371962908873838
0.237124540218954 -2.436132756688613E-002 0.200497645758596
0.599722637360403 -0.690631890245345 -0.345876725349438
2.94494528413585 -2.37279619206082 2.28386119802463
-0.807758334092830 0.511399995810278 0.632286073126070
0.657748990155464 1.95621606718445 6.104939285312922E-002
-0.512071545644587 0.475460270254738 0.594700002559725
-0.116405674371447 0.497179040937611 -0.574167262820928
-0.207995157363767 -0.611431110015779 0.931140848144397
0.581442322011869 -3.40119235116696 0.527336467250077
-0.374181876994163 -0.233471914971711 -0.749171930224566
0.813717102100914 -0.122178272154912 -0.215708936577194
0.240600574062728 3.210208860946976E-002 0.100163848021607
0.668024719619549 1.06471329879702 2.75216257861085
-0.866458502952109 -1.208592743203636E-002 0.574842284770516
-1.188394830674428E-004 -2.795821094135230E-002 -0.525931241486944
-0.440291503857962 0.138728139997416 1.33591179771433
-3.69557072256065 -0.974773581481087 4.60388959368703
9.668776529906038E-002 0.324224584409332 -0.775428409676201
-0.467924290663060 -0.236030580174358 -0.481960569841786
0.605423553245622 0.163822090070121 -0.728083067855046
4.810401307875551E-002 -0.370697963240028 -0.156199938296766
-4.147298909656050E-002 -1.32342437804350 0.313854959777926
-0.776270433304821 0.155097485102226 0.110407019728573
-0.927748224012334 0.523592421140624 2.61926982258751
-1.11849029841376 0.726526045974980 -8.093700635869143E-002
3.31687281247681 -2.94682120058341 -1.93869327300625
4.50091185943531 1.27262740638169 1.19004551530685
-2.85603584955519 -2.76737712607582 2.26455859713625
-2.42474299355982 3.07845491614062 -2.24960448011118
-0.766535721399554 5.65358763048330 2.42654389341303
-1.35342217396996 -7.01250624416636 -1.94581311284391
-1.86965176862835 2.38582244891265 -3.47417177041593
-1.90845616474541 -2.25253620783081 3.77816746415273
2.89476426682591 -2.60163498302609 -2.93066508689725
4.11703422064798 2.44616699622992 1.10298968466320
-2.77071865938258 -2.33846795732744 0.845838924764632
-3.49355754479579 2.17359820594509 -1.49206227855374
0.908183237168379 3.47610018856387 3.26649856699518
0.667157856505243 -3.46592449225719 -3.48017512272840
-2.12256485873865 2.50527146738005 -3.45863605889265
-2.22794314694207 -2.48666645091330 3.72798954454307
4.26713266902195 -1.40162833424923 -1.18807401656098
2.13737474146945 4.70131203977294 4.23880023050214
-4.05218901608554 -2.14071211598901 0.576947461454228
-3.80203342219000 2.06127113129100 -1.38293010099756
3.62605874659181 1.35152493969079 3.04476733283526
0.465482512403568 -0.487565527478016 -2.39562534245161
-2.58715498266093 0.796898843260004 -3.89130780206377
-2.19943620683454 5.476932440553160E-002 3.57456516895463
3.39164506167527 -2.33614171400874 -1.40269416270637
5.95487216951478 0.260542982255601 2.57821510810716
-1.39228453614453 -2.50027191017421 2.63173706515385
-1.36689634121066 3.73737098812597 -1.40909982669337
-3.290021087339280E-002 3.53374844936326 2.91644296584154
0.717716394523770 2.85466974349977 -3.19826108580929
-1.94812017660397 2.57400935070208 -2.87457547045789
-1.50884088112863 -2.61137744093407 3.35586735752127
3.92523724344902 -4.36179547502181 -2.69667760729621
4.67282788296491 1.43622009004660 0.443016658212210
-2.55356180469254 -2.98090689684631 2.28023209418311
3.56667784374137 7.45731567603451 9.81611445696160
-1.85072897355440 3.07145575833810 -2.92051000317144
-1.03579001347729 -3.49661697013861 -2.55542581358342
-1.78727210621504 2.11912614154016 -3.77006260179282
-1.55084082595655 -2.28101785125008 3.36068487981194
3.86803564409240 -1.76071752482613 -2.26135948380477
4.13665610897853 2.00784763555502 2.08010707965237
-3.53075787078831 -2.08439886111512 1.86670113982606
-3.40632802563351 2.48056468268411 -1.59118782998688
3.45926808693349 1.64788028459387 -3.71548198830104
-6.883404193386468E-002 -1.64089035635672 -2.87585023602953
-1.72315820028538 2.20767939092627 -3.34864111639808
-2.21337467129428 -1.01811526506761 3.89911552132546
3.98327168900938 -1.90656474992025 -1.42076263869195
3.43791443236728 2.99196686230075 1.79176108694250
-3.60358738503052 -2.53276305234452 0.979538504285985
-3.99977309262217 2.31679118922946 -1.31855075345999
2.31797401000488 2.01185145649260 3.42147754478988
2.15527865060770 -2.29923190029881 -3.38169376147013
-2.80695749079931 -0.938150648685710 -3.82276007342371
-2.50178517622711 -1.17032007086587 3.29808556813078
4.32181036014826 -1.91135883960674 -1.65134596895043
4.17223247421187 2.37203541445255 1.65842887108214
-2.41926864399075 -3.00230281392498 -6.26108945115648
-3.52311209890572 2.76671213168132 -0.781387080837877
3.48481471416364 1.56236833603687 3.46421699182869
1.52919417660267 -2.48991198450098 -1.56623938279486
-1.50476362825966 2.65272822663050 -3.28012652460244
-1.56094936140422 -2.46035263473340 3.56519758682649
2.45396334891840 0.585884241845942 3.46054043602155
-0.265974704870763 -0.705172264694955 0.198337248829971
-0.232938723395753 -0.443179642590328 -0.699481789340406
-2.74637455354363 -3.17290924274537 -9.21784600900957
-0.153179472194974 -0.234187894701516 -0.428395438955038
-1.77271792351783 -0.460348068781410 0.472173971016605
-1.87163269170933 0.687601043049961 -1.40162061443794
0.199285501850034 -0.370365787938430 -1.46835622334303
-2.16698521019669 -0.413199915424621 -4.347766466241317E-002
0.115548285198937 -0.455819787034849 1.44799750666464
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-291.429613442143 -280.480409245605 -278.222259619090
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.987722485673161 33.6455231178223 -5.66739004581757
**************************************************
Configuration num. 3
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.93895758341445 1.827031058494111E-003 -4.156273395383754E-003
1.371472119333940E-015 9.94065037860492 -3.624761464854284E-003
6.994023622169067E-019 2.259721650166905E-015 13.8427871779144
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.57174090426740 1.72464452527107 0.121112933430487
4.01104525181683 0.853779968029838 5.25136286037847
1.31006813958342 4.17952359748946 1.98738332990757
3.78843628986273 3.29716350167861 3.52579362891359
1.61649408068632 1.74217747057669 6.99343484236350
3.95642874421168 0.802644204448557 12.1674341247322
0.979438145367146 4.29916437081643 8.68435546151676
3.42222092513264 3.35503438414289 10.4530439800086
1.48997334443531 6.63205958511497 0.139213053634802
4.19414976330388 5.70931672696199 5.24287945167610
0.749681877967393 9.12252327025813 1.87217265571818
3.30905097121206 8.21327868077600 3.48936864751987
1.49578588892147 6.64414571703470 6.72786650361168
3.99305354451792 5.74515534151650 12.2768580593687
0.674152405913790 9.02759469823370 8.40022919057466
3.32158270506929 9.13467831268306 9.83713595286788
6.56149417685231 1.64780010405345 13.7429183105626
8.99355332228563 0.789977747668540 5.25607753930885
6.22615145925473 4.12029565364993 1.65385200014993
8.59455994933282 2.65577325963290 2.74664237136405
6.57035222748981 1.80964844463031 6.95357465578124
9.04550153688261 0.754267133343443 12.1270267917866
5.91417640910761 4.28197395348847 8.66138883406995
8.39747145853074 3.31859363581727 10.4447090670550
6.49957018370121 6.69165635850900 0.123156594314718
8.80617663447950 5.79561813878493 5.37040704521906
5.78858196279285 9.23962971515484 1.82422912314197
8.21910889403955 8.22753861039201 3.51998686987401
6.34664505529814 6.90971450602644 6.81871078994375
9.02351989294362 5.78160283199337 12.1993905434813
6.00596267078170 9.36298977780916 8.77946835686751
8.29842374688112 8.27442998954225 10.3660805438295
0.477836814529298 1.00600464129123 1.43956468167181
2.94179387641561 1.76294211041269 4.00389272904152
2.03785923612237 3.44538368457372 0.467563540883192
4.53076711183133 3.97092224141337 5.00364028506016
5.03367662891961 2.88616313350647 2.27914622113198
2.75994574464504 4.69291593244508 2.90153592780590
3.23090490295908 0.738238900940956 6.86650261957133
0.671044715031245 1.71992449914209 5.32569141044166
0.570384230531952 0.998708635103106 8.38488481905176
2.79185733029371 1.71838229466658 11.0297168446247
2.08808043223692 3.49406813529732 7.42753746908097
4.49872265185925 4.01117913727692 11.7784829153930
4.40278107299771 3.19452112116837 8.82579214804622
1.87547062454829 4.40948308322179 10.2634921217057
3.19219805918301 0.729536449590072 3.659111288647544E-002
0.715589611181780 1.71174361809575 12.2979973041074
0.425264824847821 5.72556197376156 1.43476337542027
3.08099403735594 6.37999441419177 3.85019635698704
1.90220585734112 8.40693843664871 0.663487098475840
4.40103635367710 8.99978816444647 4.72671149360528
4.11844623514758 8.35142711595033 1.77928852471143
1.60129415111428 9.07498229871055 3.54026760869734
3.29459095345760 6.05460050816664 6.86852014764660
0.716372283044650 6.18658144436006 5.16240662668324
0.475854181399055 6.01839467420547 8.09224306368095
2.89024468783267 6.39786702028888 11.0121348216683
1.41643876700995 8.45985784358877 6.85337617050711
3.96417930399194 9.06848229636161 11.5489825276107
4.51399559051352 8.33252241446229 8.78288461419011
1.72069604339439 8.40624583411821 9.80560630608589
3.13165860149947 5.69543939394322 2.471772342824042E-002
0.621040491929059 6.72673776775537 12.3477315004908
5.50346404489817 1.06451073179871 1.32222103029937
7.88286114420941 1.44650345818190 3.96122749199896
6.91962082773098 3.48056989300671 0.144780123869190
8.53543298882911 4.00544951227250 5.41455287492800
0.454728504246422 2.98030027274827 3.10995419326452
7.61034209942860 4.22541341720200 2.88353932705241
8.15524122299959 0.787308490403614 6.91564830664184
5.69749630802333 1.72548808104825 5.34027006950319
5.52966135710374 1.13157724117906 8.30298939370383
7.98533888019036 1.57582239748195 10.8928615341448
7.02650354383891 3.55218973669033 7.33320674292171
9.49267234439530 4.03547904760718 11.6859475089726
9.36469278130889 3.23057035700981 8.74052647358107
6.82744844187796 4.37345831440818 10.2420948211990
8.18908107934581 0.709090855649409 13.7096483834967
5.67755358046563 1.46795689122553 12.1271693406674
5.47773257824904 5.78964741671917 1.36919195263983
7.87765869446710 6.44023933375803 3.96678712319757
6.92057536505260 8.41249380429665 0.604902234280524
9.39698021079339 8.90804678179062 4.81106742630035
9.08399686823449 8.23090442579637 1.90861750423086
6.61188037674366 9.17247733450096 3.48948043971149
8.13482879084366 6.54117432909599 6.95383884848882
5.75746820206672 6.54683240463100 5.19689438573678
5.33729205445869 6.02795283079509 8.12730376134215
7.86528397942001 6.54475804799479 10.9072709837590
6.07294832113072 8.72067864979347 6.95922580869007
9.52603193365046 8.92771931841922 11.5019376921994
8.90481519144267 8.33272391808265 8.60369832618170
6.84185673971525 9.30971578217171 10.4360627414229
8.13251031229434 5.72703058334652 13.8300448481569
5.55456044201286 6.76189364740283 12.3493984508497
7.34506066318527 8.88004187508448 8.24410103616433
6.55684081352292 9.30170187232503 6.37566008377679
8.47615963066255 2.20587609110240 1.37773996527123
8.25343892205821 3.62422053972103 4.46491711556772
3.48922344757621 0.587202863391059 9.38884631438355
2.00029303538301 6.17781727014288 11.1489690985726
2.58673159441589 6.95298359885207 4.89124516133377
2.60102465215666 8.60828311441801 1.91931277378081
7.76663919648796 3.27055694513878 8.77916613881129
9.41291139613937 3.29909857393233 7.55360758467615
==================================================
Total energy (eV)
--------------------------------------------------
-697.920112552667
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.497237779708394 -0.348512419835777 -0.845208149851950
0.425510318658518 -0.612467383611979 0.394452571298215
0.855358100022643 0.212221330152669 -9.268999637819623E-002
0.444071260148710 5.682697864075095E-002 -0.553922157523252
-8.363001150834463E-002 -9.670332693053264E-002 0.265400080572698
-0.312758039838295 -0.896382637440914 0.227591799150215
2.32676089158999 0.700759149504711 -0.329399841929813
0.152290028154623 -0.122205162675388 0.315844529902869
0.506016324665477 -1.34312642845737 -0.356928448588962
0.644567623490072 -0.678764573164073 1.71885947275790
-1.15176691044694 1.13023170790061 1.02563994638380
0.426972145993369 1.89028137912318 0.311126967611722
-0.182999461162026 0.559908001638685 0.317353847790923
9.991577474734455E-002 0.408156196111663 -0.663649162857225
-0.176339766154379 -0.420174557383817 0.833123366889543
0.955142188060720 -2.54841864997397 0.668223958826402
-0.430122694202371 -0.209825967883258 -0.739779381752098
0.965737323665618 -0.421276700399857 2.835141420023722E-002
8.002918674065559E-002 6.350636335628843E-002 0.460196611592015
0.864366742119966 0.788096816552800 1.82619707013868
-0.759120433705541 -0.514249556006311 0.604353461011924
0.428265207340028 -4.463173269274229E-003 -0.703954166194336
-0.585760272009424 0.304150386754144 1.41412462404501
-3.24694519461035 -1.05934719550468 0.941523512469133
-2.260418954716514E-004 0.149241362454101 -0.987720530564703
-0.476067625893496 -0.215117409460000 -0.446604898278885
0.691872994474100 0.180115553366872 -0.700747465273813
0.355174231550478 -0.542627723173474 0.332113482724912
0.266777382072604 -0.539951782321868 0.630000304393080
-1.17273487820348 0.253449142812534 -0.110076857953701
0.331561091195578 -0.193744865914237 1.09737528408158
-1.11480757343473 0.676172618269517 0.185918948419268
3.03602365392684 -2.80123815166107 -1.82586550786757
4.21354244913719 1.20166093600581 1.26677038355707
-2.86390097285681 -2.81590162916867 2.09628384017424
-2.15609382869802 2.79436106796345 -1.99063319519562
-0.652025155295263 5.01330477197136 2.05961954722857
-1.18905946664985 -6.44021157817007 -1.50500562205727
-1.95047836530612 2.51881117725322 -3.28795762860185
-1.71433696894269 -2.07544051853371 3.61991021945266
2.89455035094938 -2.67901408380080 -2.88194139632627
4.07960315120109 2.36211767509835 1.01303142976644
-2.81173998725958 -2.27317611074585 0.791308183667890
-3.46776887708225 2.20557296090220 -1.48280962056473
0.840725823579146 3.30850797290053 3.13154304655444
0.722172087810815 -3.09491015329858 -3.31141804602606
-2.03240682809135 2.60839640084677 -3.33355785918078
-2.05717570233195 -2.38227020786384 3.52845795630762
4.09219672501225 -1.34657066209262 -1.13278001321428
1.64827246774172 4.67801932881056 4.37714596697994
-3.34936438274064 -1.79729092747054 1.04409677827114
-3.45271987413521 2.14130898143550 -1.45297047297368
2.46151914973863 1.29163675008007 3.32847941930013
1.16895274502724 -1.09365703042554 -2.98662000056091
-2.21486382884562 0.474685418673178 -3.90685706532250
-2.20008955610067 -0.194277737637899 3.31882425794014
3.36262925622279 -2.54991635579367 -1.11019467397167
6.52149390380798 0.363062275466946 2.28811466290538
-1.28987021881015 -2.21465867576419 2.57803580051172
-1.30526252065039 3.60232686620820 -1.36425516476938
0.241296899643629 3.12250945357750 2.56639100766895
0.479500228219388 2.68014020692033 -3.06793463175604
-1.95358189874169 2.49691615614111 -2.56504924733570
-1.22288901431420 -2.38774236729951 3.15789695553299
3.75201003799017 -4.06459676852136 -2.45543699656652
4.31084109711307 1.45079495709204 0.232915248116081
-2.40468670222977 -2.98745008501822 1.96443119394855
0.498396992714871 2.49131677136082 -1.60138729605735
-1.99757823554168 2.85653006487009 -2.94216625455589
-0.837825628930591 -3.42261058394734 -2.58026458584034
-1.72283108408846 2.16371241909381 -3.77147052615180
-1.65488457167639 -1.98294192711131 3.12063733593673
3.71642536440365 -1.56802132590484 -2.11938089378347
3.67191382880635 2.00224532150880 2.00865354212647
-3.45897620359232 -1.83899112597353 1.50738126975228
-3.29029369142926 2.48447702924565 -1.35926255491149
3.66024793636288 2.56448361623320 -3.07840185311906
-0.218904956595269 -1.10818674245314 -2.18959039647551
-1.88063272652113 2.05094279615899 -2.90081767753488
-1.94140568776249 -0.920472367668166 3.76419238441436
3.88276644942760 -1.84036199652890 -1.38014038709508
3.14929906772469 3.11165596399179 1.40937808208202
-3.47949741987423 -2.29239484634632 1.10988422637296
-4.05616385234161 2.45451419282137 -1.39150804421399
2.13325920699513 2.02642358456986 2.96766142374862
1.92901192659114 -2.20375362735897 -3.35803289825194
-2.63727220718267 -0.926036700794776 -3.67756221096177
-2.60145631375742 -1.23365425575084 2.92289579859473
4.18675761943946 -1.95213867819133 -1.58488771332836
4.08662747220268 2.07447110533126 1.53409520976316
-2.43149934175705 -3.87977837530806 -2.33418258313209
-3.31810001116370 2.93900354886939 -0.530381545591676
3.85328123423513 1.31809965074882 3.25669524256195
1.08437506975117 -2.26013508715243 -0.950795202268523
-1.53959482146450 2.44905397334288 -3.12079582278304
-1.43979431111404 -2.37433951009932 3.45395020357468
-0.419985952298754 0.705859517097045 1.58491347047615
0.989908831355269 0.224681796097932 -1.03215122868191
-0.160584509219818 -0.225315072070829 4.141327081988509E-002
0.188630841108944 1.82514205873269 2.72777028614222
-0.462790084589576 -0.440216181969065 -0.149495134941939
-2.60588120825651 -0.612234390267905 0.573566477123685
1.490365085813491E-003 -0.760107285178738 -1.60424791727935
0.803728808415612 -0.384864325820183 -1.61699549653360
-0.401695533267080 -0.788800013958528 1.03316051400667
-0.439574213215118 -0.459443561494587 2.48886875284872
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-293.644643328744 -282.822052867412 -290.950494802251
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.49130225600985 27.7589048539545 -8.02655518627337
**************************************************
Configuration num. 4
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.93560349132873 1.871068762065199E-003 -5.923323513701815E-003
2.056542587264615E-015 9.93828898264219 -5.380442545779197E-003
4.428037275333396E-018 -1.228909661384226E-015 13.8410480740257
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.57202466177819 1.73855201590674 0.133093729422643
4.01385250508000 0.865614891033560 5.25579899712141
1.30135316998044 4.19001995671488 1.99420757560704
3.79082468897737 3.27679467781070 3.51974190830846
1.62070993164707 1.74918799545039 6.99103965109980
3.97385967332856 0.802447615446088 12.1587650669490
0.987466982986581 4.31229656163375 8.68399510503692
3.43336424034438 3.35906139518820 10.4304562725317
1.49292693421678 6.62688397636176 0.126881344381845
4.21245609759736 5.68732001575621 5.24920523115316
0.735285813573048 9.09698926114224 1.87323683360845
3.31881983787676 8.21293146698050 3.49428263800149
1.49938277691220 6.64270466798045 6.72207680022840
3.98576357441925 5.74554841289582 12.2811901156578
0.677566929349341 9.02762042602565 8.40096254641302
3.31795296676514 9.12760294475009 9.82220102574151
6.55645515332228 1.64556611560524 13.7408199030463
8.99354910929152 0.803358220456219 5.25571915993777
6.21799650868813 4.11566585080048 1.63826266362911
8.59016027514680 2.65132015997853 2.75140210601611
6.56011976975839 1.80955118299847 6.95130616873037
9.02992492062152 0.755633273691146 12.1278618936116
5.90906131288714 4.28032852731222 8.66483942134751
8.37606305641808 3.31336332392923 10.4692696016511
6.49563816176674 6.69424382953719 0.124173748620327
8.79048797320942 5.79455271721493 5.36828775745739
5.79409357573030 9.24542935055148 1.83129191385484
8.20822483319155 8.22138485959121 3.50817885944373
6.34377536601239 6.89941500386162 6.81507177068377
9.03610376772494 5.78200868432888 12.2115799006037
5.99009273343377 9.35280424645915 8.78580202839986
8.29596121929392 8.26870568335030 10.3561518398625
0.501948573083142 0.986606591935755 1.42830279942235
2.97846794079357 1.76919045691715 3.99138848438585
2.02772630031731 3.45577271736442 0.494445238487852
4.50458815266675 3.98239260984232 4.97786660349495
5.03347382896395 2.94392977234622 2.29884565858944
2.76195425800864 4.65346473164428 2.89681534396520
3.23945940668654 0.737161278412019 6.83407826149889
0.660126378335330 1.70224109808501 5.34334615154834
0.591657344393569 1.00389180049849 8.35678553257384
2.80298063066439 1.74562975278882 11.0239680273677
2.07827360555625 3.48328716320235 7.43222861531248
4.47782578579992 4.01899649521034 11.7598524115663
4.41632249469425 3.22032178630893 8.82943811451676
1.87104441277009 4.38064346567586 10.2340117008938
3.18541890701906 0.728135069098913 8.179316508870842E-003
0.698212211780630 1.69529158312862 12.3300025501237
0.453180397721826 5.72062393393587 1.42040618299889
3.09931485342837 6.39648819245868 3.85974410906858
1.87862665158259 8.39868201663799 0.674321941226148
4.37306099288270 9.01299125581007 4.71891775602511
4.13272311716864 8.35795210645126 1.78994413337230
1.60915738039610 9.06942199677755 3.53614638934174
3.28326166226304 6.06982143863312 6.84129106281872
0.704099220797504 6.22109540636767 5.18325005980368
0.487149763195893 6.03383703968799 8.06697377665111
2.92206480853224 6.38909106927376 11.0224123520488
1.39271032070417 8.44349572039448 6.88883243309726
3.95613135503482 9.08302954786485 11.5423918049138
4.50217010459190 8.34492702925658 8.79619528100600
1.74766793175933 8.43210246777699 9.78686285456353
3.11806316482248 5.70991341517795 13.8271949854635
0.615088907187505 6.70420404347604 12.3759309042621
5.52405284194703 1.04942199530860 1.31606128167286
7.91399458025247 1.44742871189126 3.96304557787660
6.89145352018246 3.48010829398610 0.171734705346713
8.50867554305181 4.03151777477934 5.40918429869515
0.457352553126906 3.00764272436970 3.10863609178309
7.58574704304777 4.20229052081760 2.88791554775019
8.13191244577441 0.796150492333002 6.89099378479982
5.70483270123961 1.69705074014351 5.36183929119327
5.55179251665274 1.11099213155477 8.28775486306420
8.02365384224345 1.58040406299622 10.9063895222178
7.02192339489009 3.54035904574039 7.33342273299601
9.46884622593439 4.04068475683919 11.6694561532641
9.38133326243020 3.23598917894635 8.71814621249472
6.81567142074754 4.35789019846974 10.2204936447855
8.18218976895874 0.720648721298472 13.6667548069019
5.66355058087976 1.46245883773756 12.1490537411094
5.49504651738584 5.77748320246747 1.35860697100122
7.88580337919454 6.44698056492657 3.98164116476710
6.89012301921852 8.38594390921080 0.604629265296391
9.37467075613484 8.90217811883608 4.80687724328496
9.09992198391961 8.21136208563253 1.93754487443516
6.63373295988329 9.16592833174841 3.46991078693447
8.09937774914318 6.53400244744277 6.94110994648066
5.75037003501229 6.53652870539574 5.22241277410290
5.35840507510920 6.02270213488808 8.11752046637480
7.88101632534746 6.56900101119767 10.9310435946389
6.07494014449905 8.70721457306766 6.92040930303752
9.50668421270580 8.90693008294562 11.4807143591091
8.92656997616444 8.34403781896616 8.62101828077913
6.88597974697143 9.29147271711338 10.4139341032443
8.13695115553460 5.74693859823514 13.8201474383775
5.53629356446295 6.74289694316128 12.3639189364230
7.49289401561278 8.92143376092571 8.53034101858820
6.60027922753239 9.33020114369714 6.36962142193133
8.47211345886648 2.16527478690157 1.34574803564154
8.19662560045814 3.63116931489380 4.38859841992205
3.61030834706595 0.563638435289798 9.33717098454399
1.89975975491157 6.18712552586692 11.1395621843171
2.28398268688034 7.10023813753030 4.80174354225709
2.61565707925996 8.63290907508151 1.68347448853788
7.40655831498420 3.26629621634733 8.76383206923096
9.44587580674605 3.29603354729680 7.62054199111951
==================================================
Total energy (eV)
--------------------------------------------------
-705.290925949561
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.403952854324385 -0.567061117459200 -0.968013782778760
0.563896333411325 -0.988009713647405 0.115411612120515
1.17057200326112 3.773491121425088E-002 7.966104131690042E-002
0.205981370143348 0.773531656741550 -0.690031445634251
-0.195867417798256 -0.415578434758026 0.228354862990688
-0.831030683163200 -0.747048167162658 0.200207300498517
1.84422686551901 0.452362089813303 -0.325860487688769
8.915936179991604E-002 -0.211432064879206 0.575328715744688
0.553578692031489 -2.21406185923461 -0.270544555278246
-0.621238749034963 0.390111805631951 1.16803172265035
-1.51356704715813 1.80603111917257 1.70112911003567
0.110101670048020 1.15741228673663 1.40981605288518
0.323878757916933 0.854931149445031 -0.105095796670960
0.200819656818234 0.332295631878122 -0.983037552158487
3.022327058421956E-002 -0.323829031453892 0.624333379145380
1.38710775516628 -1.77668647397160 0.842534341375395
-0.441943934777758 -0.216043459771847 -0.690215235641625
0.934208784175656 -0.698854303361067 0.110462449152342
-0.169684993903150 0.322453494332733 1.01979691952699
0.993815659649836 0.503232951515321 1.00043061513174
-0.560984510791165 -0.968994793038720 0.485443783225586
0.941050622606300 -0.148950328075397 -0.852670635346134
-1.09468054172477 0.806325294361145 1.27022840753567
-2.78930077414315 -0.944887803527366 6.235039670871184E-003
-8.135029307375351E-002 -0.167993907196329 -1.13390166301331
-0.545478741460348 -0.110327437998329 -0.259995023810049
0.705357666849369 9.790932202080413E-002 -0.690763275904118
0.635414024830374 -0.651972813790422 0.891852630905389
0.480724043380476 -0.248652469096479 0.775430069490734
-1.75007213432882 0.277932910122542 -0.248625793031955
1.20367626351022 -0.530019694874014 0.337422716598023
-0.867472610469050 0.448622854737063 0.707062084675579
2.74466948434345 -2.56383819868867 -1.70006202024751
3.93171408144104 0.977901856215764 1.37742187162270
-2.78090176673862 -2.95790674201397 1.75307035236134
-1.78699641601313 2.35830851541532 -1.62719434271758
-0.477020439011943 4.10018941487307 1.58063353232237
-1.18130608533832 -5.86253894497605 -1.20594601169090
-2.05746061130922 2.62317858372154 -2.93816333976762
-1.51991062901205 -1.85387423697577 3.44503835211343
2.78390862842089 -2.64387951782195 -2.69018981343876
4.03413716341702 2.10457906028197 0.874109769951334
-2.88575399641245 -2.15455078107855 0.805414280292251
-3.25581316478695 2.11980107659752 -1.39004256873090
0.719963044866651 3.05071712250058 2.97484812880111
0.638778711321401 -2.66387380008642 -3.19126267163852
-1.87888299699399 2.61301182285884 -3.07155581660718
-1.88090026856355 -2.18394338185851 3.28310132424187
3.83353390768099 -1.18266989149989 -1.05435442241398
2.17812872839460 4.17611381144167 3.03934338937467
-2.12841177544564 -1.10223827446160 1.70761252924823
-3.02722121960797 2.26400180685375 -1.46848609702642
1.33119961402216 1.27943802204951 3.36580009234746
1.68021429456838 -1.53380070466540 -3.70984359715550
-1.98089126772286 0.145664871654745 -3.69224367706594
-2.15718556836414 -0.440235472111365 2.96847594736269
3.21825494072598 -2.89334699400312 -0.694207916329208
1.01464826056658 -0.697842014784525 2.56413377466818
-1.12200427600270 -1.87675383294385 2.37556461960431
-1.18353554901840 3.40517273368269 -1.35280707027454
0.555838933461472 2.59298196856820 2.21446537657313
5.571412547045180E-002 2.40970293782720 -2.81089826830486
-1.94358228849627 2.37344545588915 -2.05810597080560
-0.918655037363049 -2.10213194882959 2.74677511455502
3.48601733116556 -3.67443161171188 -2.16521848728934
3.98369462320958 1.45661473386533 0.133430124322507
-2.12350308712242 -3.12518284059306 1.39039718347765
0.169964910207687 1.78708379939916 -2.68018993951543
-2.19415854321304 2.57873457752981 -2.91428440542035
-0.594129508407674 -3.28433810681468 -2.56713524507950
-1.57233926544723 2.08313106910346 -3.58128201802441
-1.76535208613581 -1.68578958866297 2.87028316000846
3.36505892009203 -1.23543407808935 -1.93019413321126
3.10327901420461 2.01014812398355 1.75665787451942
-3.20387180680395 -1.71016530398249 0.964584351533064
-3.00162495120199 2.49602721314530 -1.00903226089539
3.45481283229148 2.79104382282670 -1.80572775631618
-4.549009683454133E-002 -0.657167444096462 -1.43566625063916
-2.10953204595060 1.90876716714315 -2.30656303648287
-1.61570593624037 -0.819438676970493 3.58043902917322
3.72237782550871 -1.72219085859885 -1.35276477746709
2.86339141300158 3.14774610358862 1.01337160389157
-3.30132865195421 -1.89748137193003 1.26081964520867
-3.94617447266195 2.54253804316039 -1.44789451271062
1.86445166461840 1.95878124186644 2.48680205729928
1.59049227008490 -2.09072406666129 -3.36233877013661
-2.36294537724635 -0.880606376833632 -3.45371191420524
-2.51926468028615 -1.34504710899795 2.56588319915162
3.94217252516231 -2.00993697057910 -1.45295734888971
3.93348192911038 1.71893663207913 1.35636325428719
-0.920803926986217 -2.67890228094924 -1.29311152695771
-2.99644305078493 3.06329773729399 -0.325210656173463
3.88705720385073 1.05272267727718 2.96105786560717
0.365209421820148 -1.75356181655754 0.335861057701072
-1.51272847406617 2.26817867692978 -2.98898676540699
-1.25689685671637 -2.22026324642010 3.39707218528022
-2.24665338230601 0.623034460017845 -1.04836695265204
0.429099317635769 -0.705644509544189 -0.142670178103694
-6.574624185288551E-002 7.952153003536555E-002 0.845105812560338
0.404879141042291 2.40598084213349 3.83224182848487
-0.791579649101569 -0.389769019573874 0.109922354851976
2.62135178572961 0.513448557885377 6.910039458088668E-002
0.152587878471891 -0.437058691310572 -0.719905309240193
0.984456559311017 -0.635802302614584 -2.44626350407064
1.09688849611920 -1.20539202414427 0.830696060284586
-1.13137638113528 -0.518093402011884 1.89020703280184
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-294.164131847372 -277.932084163615 -278.563813976358
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.27335990547624 28.3863285587171 -8.28351962620643
**************************************************
Configuration num. 5
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.93167973737477 1.262509035607723E-003 -8.483399856195605E-003
2.055916858621919E-015 9.93526911846363 -6.572440560893096E-003
5.359140834199907E-018 -2.666322088516155E-015 13.8390789065724
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.56979939018179 1.74773172585096 0.144841075875767
4.02022469339792 0.873427877248140 5.25103910745200
1.29061765063232 4.19736910773155 2.00096377193141
3.78723420950004 3.26316211343148 3.51934857788795
1.62130877453269 1.76089655234879 6.99379130623138
3.99405619919914 0.797556309510449 12.1491502900939
0.992999974324707 4.31871711661969 8.68763761063138
3.44271281620195 3.36399272340978 10.4098674397981
1.49434877886477 6.61668113763723 0.117280530610566
4.22831275144929 5.66244883639398 5.25836042759402
0.716754833382204 9.07331312211164 1.88464143294492
3.32674255703193 8.21284221297403 3.50105400946778
1.49988167903475 6.64394854767022 6.71422547264752
3.97852812208425 5.74763507791226 12.2792500459805
0.679863536148358 9.03312350748006 8.40838139384158
3.31837515008217 9.11915691284244 9.81224728955032
6.55248374453069 1.64534094487976 13.7352678021532
8.99082067161368 0.817089478550283 5.25239969991603
6.21609962872491 4.11005943862218 1.61624221996745
8.58121284201028 2.65313093611685 2.75692846241043
6.54962874165755 1.80657739200444 6.94997559237627
9.02193327783383 0.752425448823305 12.1278593884505
5.90755636059347 4.27092735503977 8.67492555615873
8.35382587470941 3.30818510736378 10.4961797075387
6.49390395226921 6.69624511626537 0.121860720800336
8.77622548150836 5.79574448942444 5.36832029142305
5.80011520176171 9.24875873331994 1.83958754256247
8.20274855402763 8.21081291404524 3.49808868734455
6.34126050099667 6.88464127218024 6.81279432980966
9.04886051335388 5.77982413341761 12.2218959999907
5.96804190422110 9.34175955118406 8.79213356697415
8.29801596872535 8.26088484048308 10.3439040209246
0.529893142944465 0.968421498709804 1.41126326086862
3.02440606826759 1.77350235696705 3.98987816681267
2.01433803067607 3.45960228707800 0.524210989477028
4.47726776165366 3.99062523395444 4.94820890200235
5.03574633711178 3.00308809069583 2.32517096326883
2.76258846458360 4.59983431225034 2.88567736939127
3.24587284841351 0.735408925905362 6.80109492619570
0.647795810908246 1.67913105581510 5.37146234626893
0.609440325004867 1.00406995846253 8.32692082449678
2.82374648609216 1.78622738775699 11.0151551507607
2.06275632423345 3.47684066440922 7.43545399856577
4.45132528417026 4.02815085507619 11.7429690980212
4.43430944279126 3.24756027658480 8.83904184446721
1.86809517681339 4.35146404225005 10.1930286338825
3.17097439625781 0.739929516017686 13.8166104681445
0.687985435668377 1.67679460275955 12.3646902796861
0.486294142365190 5.69799499291118 1.41294807045939
3.12707959248920 6.41901201507105 3.86751671591066
1.85671292426880 8.38849079176524 0.686188295933724
4.33501553677195 9.03253095679511 4.71144493049099
4.14876753116112 8.36022472820085 1.80217079810480
1.61627259344746 9.05910868412233 3.52663350760607
3.26488666268227 6.08040972758591 6.81132332361704
0.697036232605797 6.24965314470747 5.21198316147546
0.497499118916478 6.03959454243663 8.04636355372648
2.95354715418182 6.38393929312002 11.0397934747292
1.36525969443320 8.42346202429695 6.92394306600185
3.94465952068290 9.09572003880594 11.5374079395572
4.50174400875721 8.36160576790902 8.81721730671137
1.76763492288932 8.45539953525137 9.76126457807896
3.10296694474516 5.73337880583481 13.7814806477540
0.606600319053575 6.68100129044251 12.4168801879179
5.54943615134332 1.02850758549934 1.30337755534320
7.94768626898928 1.44955853130974 3.95794674072874
6.85871716055889 3.48033135120449 0.197238113622805
8.48652698129246 4.05474732722830 5.38928301215383
0.460704791716433 3.03723297254356 3.09366903451216
7.56838439467761 4.17687115294401 2.88394071501688
8.10341865597269 0.808400976215100 6.86149927106829
5.70908373000937 1.67265104370253 5.39277614799207
5.57254273112087 1.09741344588007 8.26492395391016
8.06406001744918 1.59272049242507 10.9265537628036
7.01489429230915 3.52858111725494 7.32545320304644
9.44678717354661 4.05056653680013 11.6500416689919
9.40347145960011 3.24611069895823 8.68179139405520
6.80110088099106 4.33739847925782 10.2004566698073
8.17174466001621 0.741347017602816 13.6238075205489
5.65585274081413 1.46006155263195 12.1826815524308
5.51551379953175 5.76270954500220 1.34518155793182
7.90179752835709 6.46351283683605 3.99544885742910
6.85825932915660 8.35273318695849 0.598557608640875
9.35271537708370 8.90614743757980 4.80402131080018
9.11723378325294 8.20313216472741 1.97507419515051
6.65309629638130 9.16229289759121 3.43940230604113
8.06371805101445 6.52044276336856 6.92548716347687
5.74117917800433 6.52121439325012 5.25778505549075
5.38835297548389 6.00883816799824 8.10985092634359
7.90323550054167 6.59896355933478 10.9481003607695
6.08040758228832 8.68956439422854 6.87999069289768
9.47746000488214 8.89445932686223 11.4587816361234
8.94860096666702 8.35136497748820 8.63804563674300
6.92769716063919 9.27118175536851 10.3842394717571
8.13683442928331 5.75792153168743 13.8134275048292
5.52029572045420 6.71748969621267 12.3930339189377
7.55763656492801 8.96849859036291 8.76478142018340
6.66747500287408 9.31883627432679 6.34288279407165
8.45013734633766 2.14990025585089 1.35920555360065
8.17548615836208 3.70782466277861 4.48234492464778
3.69105547926723 0.530945168332425 9.29429896207485
1.89348340969089 6.19139489509275 11.1403983282320
2.04950162434343 7.22455671054492 4.66494271527387
2.67596793009489 8.62809905616468 1.37108225517146
7.14018624586092 3.18835986286359 8.74711057725468
9.41873369566726 3.27108363379454 7.75517674771267
==================================================
Total energy (eV)
--------------------------------------------------
-713.178174411940
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.346683058090216 -0.688159095002394 -1.04328281954222
0.665492512026917 -1.22369119295881 1.761618214507871E-002
1.52099067642076 -0.225046696392894 0.155962112909773
0.209708648842261 1.39500106181793 -1.02053208078063
-0.160252752026867 -0.798283409251236 1.230060289144433E-002
-1.38095799160810 -0.321335670581780 0.340235590600057
1.73676995038398 0.533403015048492 -0.649382647199149
0.160290974765297 -0.273565229931925 0.705119405251247
0.705633614999072 -2.75712922589709 -7.658739990611374E-002
-1.47248454918744 1.21059989086477 0.571403605962474
-1.09481681443515 2.33521092945498 2.27291249244865
-0.305075223039693 0.562463673587906 1.70007253971801
0.606984969590262 0.981934215974325 -3.961830929712112E-003
0.638292291456411 0.100570480440153 -0.971416749975080
0.141707267623143 -0.313099541561744 0.367258233939267
1.57406658132178 -1.09194524110750 1.01454153095931
-0.360929557103097 -0.232926899858352 -0.480277171891278
0.874712273772223 -1.01343669041957 0.157185317193231
-0.435470813614676 0.775545730564003 2.06951177665178
0.890236880537052 0.754151111826996 1.01839795469707
-0.366630690523329 -1.02165732020117 0.407270631307172
1.43497166872485 -0.224932956779552 -0.890243589517163
-1.37925058591557 1.28615472245441 0.940251977961169
-2.70777818653200 -0.700858618625175 -0.249062998341499
-0.242012907738925 -0.610690627126543 -1.10248062808183
-0.555752116308935 0.223403454346482 -6.739552337075295E-003
0.508310602156995 -0.209594525335902 -0.857222697555684
0.805884148276046 -0.533036283038405 1.41348025416474
0.546787064065643 -8.654115155938052E-002 1.09140940010928
-2.31964184800858 0.314985106821832 -0.307099608197345
1.67458171940869 -0.435739299456821 -0.306512540828249
-0.368050329554558 -0.145110414148980 1.23060998516990
2.41756471535142 -2.34195226007587 -1.51132315838281
3.51790482350484 0.665995458936405 1.42972900463590
-2.67720830062649 -3.06469334240295 1.37087669991088
-1.40321584310258 1.95992507863835 -1.10055530654971
-0.351551717906554 3.18173578293835 1.09479826962978
-1.21373477885818 -5.05841269062504 -0.818498903744231
-2.21265645164151 2.72577487847626 -2.52657623878185
-1.30738003431389 -1.52465643321681 3.22990091218432
2.63961291333459 -2.57315475351613 -2.40407765107427
3.90304833840750 1.65481347600480 0.768839996993143
-2.92845094193326 -2.07439958199137 0.797337140781812
-3.02561516541251 2.12339034121102 -1.28668134955372
0.305743949718054 2.74005571358672 2.85752198109070
0.614765798656334 -2.19379837576541 -2.78729229937798
-1.62786762377012 2.45690462331224 -2.83013588374703
-1.76017341568251 -2.00607009858347 2.93712726431663
3.45347077362966 -0.863155030628445 -1.00771902100207
2.67442043007267 3.47210726948570 2.19739736770239
-1.65642394472306 -0.788558688130633 1.14216797659249
-2.52641614378675 2.31135759547791 -1.39607364079604
0.990114580185674 1.44596331503523 3.15540573482857
1.70706145195598 -1.59858398193247 -4.01427596663750
-1.86181516717082 3.517048207287477E-002 -3.41506262390810
-2.12937634141441 -0.595065870728427 2.40717718608236
3.03476795462591 -3.20809269571435 -0.329950167590445
-0.376296626683656 -0.681633532057232 2.05824270503949
-0.844967419512315 -1.62637947845800 2.01821290014411
-1.01613643120429 3.14784892947276 -1.37593502915761
0.727264902947919 1.90152221475916 1.81815377893844
-0.282850983407363 2.12252172679557 -2.47100480176768
-1.99052700260591 2.17823156374175 -1.49158335924002
-0.585416738808932 -1.75608389702898 2.30390115688893
3.19801153498686 -3.23598091496871 -1.88828810271557
3.69278337330972 1.51273714110080 0.142339216810931
-1.68468399514220 -3.47744962028166 0.466517414814578
0.765048873392597 2.36898399222138 -0.696573723694790
-2.44108648510509 2.26972121343383 -2.69429317708076
-0.444243319284304 -3.15393242849127 -2.57000879599861
-1.34144212326028 1.94055310820069 -3.36055209259210
-1.89751743503280 -1.47117955666920 2.43732072973666
2.94716613810634 -1.15512899343761 -1.58166900186738
2.51404901532657 1.93698189396227 1.34785784605514
-2.92512026169401 -1.65070112282821 9.305220935811416E-002
-2.63348759114423 2.44831324351828 -0.687503773365089
3.30883225635908 2.70701754458435 4.22478184326679
0.516318542491122 -0.308231426209439 -0.620877268191294
-2.32139081032719 1.72646605540647 -1.66765960596096
-1.40491806176307 -0.788021738320565 3.19362632908885
3.56805745332480 -1.58493134653320 -1.34537307876296
2.56237983642150 3.00869297933998 0.715737073629787
-2.99736032939104 -1.38016359458498 1.42043831657050
-3.86256506606444 2.54080392969794 -1.46549419895290
1.49530781208167 1.71077092160407 1.92690313453933
1.29148035477287 -2.01570372681798 -3.21650713223017
-1.87569377112536 -0.888664306242444 -3.27734302726515
-2.38687021680132 -1.47251451048953 2.01283320630464
3.58136217383699 -1.97039709558537 -1.34310175580137
3.70821772685159 1.30452951400654 1.19779445712666
5.308088144329071E-002 -1.78700063550435 -1.03309349152438
-2.48865158805961 3.20773407393809 -4.230663776245987E-002
3.62636065962225 0.939684367200262 2.65133783207472
-0.516614249079025 -1.02007102031998 1.74874291336875
-1.42822818590805 2.14423576569787 -2.94907699977416
-1.12494365856117 -2.01542109310686 3.11351356305674
-2.61612608484465 0.550053547957019 -3.08368977703708
-0.220627482470986 -1.36072163487309 0.592529685847546
1.421130992391605E-002 6.889349040461928E-002 0.832220654571739
-0.104306048627582 1.36747551331021 1.56571143765161
-1.04002872528664 -0.181217157597702 0.311957444567624
3.44164993161547 0.618887029559995 2.549063765989047E-002
8.849253584285542E-002 -0.150542055640481 -0.153627353498824
1.11519230228588 -0.731227181296447 -1.81938559120243
1.74277139184785 -1.78840189803435 0.962561094995652
-1.53605958777519 -0.503413704709990 -3.85977472740783
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-282.261983676149 -268.317706777299 -246.036107888435
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.97461679324664 29.8186016131421 -7.80315043481391
**************************************************
Configuration num. 6
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.92733923111003 2.803821271717061E-004 -1.131986232326636E-002
1.370802307804693E-015 9.93216465327297 -7.022131609732151E-003
1.633361725815597E-018 -6.747732756106799E-015 13.8363952670118
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.56057100775461 1.75934120482063 0.159860426968216
4.02500453104949 0.877704257429041 5.24631314444891
1.28693951972982 4.19695889209672 1.99737852340857
3.79035854324259 3.25588863251375 3.52106769762320
1.61817791078833 1.77603838227019 6.99416709951641
4.01340060859771 0.793118116180663 12.1404376120707
0.996891123970941 4.32227336995140 8.69507655103210
3.44710973804445 3.36942707919416 10.3918425197855
1.50152394080928 6.60105903593767 0.113747713832662
4.24165672873864 5.64641885639228 5.26657432477132
0.695685341374364 9.05158719043999 1.90357641317179
3.33057379960228 8.20924868980630 3.50374630971366
1.50225960915316 6.64578647131914 6.69884134755678
3.97214166040508 5.75190946449413 12.2757813709053
0.679145108459008 9.04167091272085 8.41997525739992
3.32184298408960 9.10888346564623 9.80245162726127
6.54533193374946 1.64290686451516 13.7310293664483
8.99043023305903 0.836255484314478 5.24368253431740
6.22039830435378 4.10238357899308 1.59797321906574
8.57041257808675 2.65708943710493 2.76828784741756
6.53918065177146 1.80392223719430 6.95453536762949
9.01680082572055 0.749561647116002 12.1323349521426
5.90282170477245 4.26535662821355 8.68460848420021
8.33347191991893 3.30616973688649 10.5201275859240
6.48931673727043 6.70474378835921 0.120217826884310
8.76284977102368 5.80513767281810 5.36964702827003
5.80421067024205 9.25246807089252 1.84066815488804
8.19898934142688 8.19794025893533 3.48933565920031
6.34315386169342 6.87624295060760 6.81364140427134
9.05877512443383 5.78415776216545 12.2321186193790
5.95007528136731 9.32686319768230 8.79398569254303
8.30282702945992 8.24515030132408 10.3326024937439
0.564946981633747 0.947009750333034 1.38950066728141
3.06764878736835 1.77521445043117 3.99094427046024
1.99936584210046 3.45640598547199 0.550554987119007
4.44356839076021 4.00489533088081 4.91620484494849
5.03909528031186 3.06366175213661 2.35183973986462
2.75929759072772 4.53961468003938 2.87289800218650
3.25250757667253 0.743006333637387 6.76573218366449
0.633150015827475 1.66232410728644 5.40543350380086
0.629722925104944 0.991187532282975 8.29464425381192
2.84794845923919 1.81918292521787 11.0061305543386
2.04237883562817 3.46329978146598 7.43647551665535
4.42289518742788 4.03343788620630 11.7179643819603
4.45145801352163 3.28243470016171 8.85900996578423
1.87344623006654 4.31057279080025 10.1497733443836
3.15029701916442 0.745218991665503 13.7711178450374
0.680397060936763 1.65386681274402 12.4015323983965
0.524083429908676 5.67887560218921 1.39790030159315
3.15480961231485 6.44721618463901 3.88187875708415
1.82966111628964 8.37952343184876 0.703121035863288
4.30023893780411 9.06105041806477 4.70102449338246
4.16304661508381 8.36463377786713 1.82051814685027
1.61943308321164 9.04744904225069 3.50950323437282
3.24123578754468 6.08752094417667 6.77527881586501
0.677725737007078 6.27576145913403 5.22860769900525
0.512141377458237 6.03788503525847 8.03107138197155
2.97486730020911 6.36708398787494 11.0551825100496
1.34243551582479 8.40233171714866 6.96305091746441
3.93025413456795 9.11785136342889 11.5304477284016
4.49514631633215 8.37301968791377 8.83993907243391
1.78387149440167 8.49078499528592 9.73699403052102
3.07991555939267 5.75850668808198 13.7395572592023
0.591542960957710 6.65920564938250 12.4494399701481
5.58213657195765 1.00981385494105 1.28676976119122
7.98380428607145 1.45528466571520 3.95776925602835
6.82775661112525 3.47370595777382 0.220763411377686
8.46381358741750 4.08363644073954 5.36941521851490
0.465934942151204 3.06913445792193 3.06746147817997
7.55194892255403 4.14751529155921 2.87552011661271
8.07384879023619 0.834477353872335 6.82706642649046
5.70904670531329 1.64344836854493 5.41956212495594
5.59825475199810 1.08199187289608 8.23652049144140
8.10934896009378 1.60701023613941 10.9430084932273
6.99809990269798 3.50323212186294 7.31896721025728
9.42089801173461 4.06387694678532 11.6308012512692
9.42810022610054 3.25901378417420 8.65988521846815
6.79348304766293 4.31695665753294 10.1827382968415
8.15583211764857 0.771490340964097 13.5780574294035
5.64475002989539 1.45232950320733 12.2148838389119
5.54753778655063 5.73663569930416 1.33472293622375
7.92014921590830 6.48373967845133 4.01309265657218
6.81741468159405 8.31231125628659 0.597439587323427
9.32336571863279 8.91481090776776 4.79568439876131
9.13288665521315 8.19624491466956 2.00432852073096
6.67915037302640 9.15434079078859 3.40502163339901
8.02656773080822 6.50042975262756 6.90107446773702
5.72745573650140 6.50574212642936 5.29998203949164
5.42161083252192 5.99246472124561 8.10428042540251
7.93545577962243 6.62811912463754 10.9658446980417
6.08468134311723 8.66917430844630 6.84048956710278
9.44565755995035 8.88901086173067 11.4430805776613
8.96934088310314 8.35933761110031 8.65736053181955
6.95445124309701 9.25300366178217 10.3620306343287
8.13179074809461 5.77709096964403 13.7998225938260
5.49876527019902 6.68499204063885 12.4206924126429
7.52491060978292 9.02860582147036 8.86386060508457
6.70522035269762 9.25106360135694 6.33646543189484
8.41801272607562 2.14388398583256 1.40829023473945
8.16943183830180 3.83967305938648 4.64234418199630
3.73091839223377 0.488118211104399 9.26478063621487
2.03706879191573 6.22436408948281 11.1298675033270
1.84993189506074 7.32525603305591 4.52542677241568
2.76309925476868 8.60670634892138 1.02191189783996
6.94196764275381 3.05935748758062 8.76666050625072
9.34402170731056 3.25278441916741 7.73433057499606
==================================================
Total energy (eV)
--------------------------------------------------
-720.630943848417
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.387053626856614 -1.01577342594141 -1.28668825595988
0.894041345345543 -1.27471187663314 -0.120828964576386
1.81962686798452 -0.381321964450181 0.338329858918247
7.641420564962909E-002 1.70385314981824 -1.36865998454784
-0.116744304085846 -1.11859269323937 -0.106882028541582
-2.03492663452069 0.189102166496180 0.429484893750014
1.22041450165425 0.322231659249665 -1.45689408125949
0.204604524315825 -0.405613985185000 0.678416789512596
0.462333061800255 -2.67423476444154 3.363287583242975E-003
-2.15389100207113 1.79581122116714 8.846605385572473E-002
0.141050900210626 2.74467842052834 2.35280362143666
-0.508667635854128 0.244555791571988 1.48010248817627
0.622097910999292 1.00714852170974 0.475096231173479
1.26101317222930 -0.391284962751915 -0.847327893774399
7.532672460686371E-002 -0.301780822720982 0.148367242276410
1.52363893919583 -0.426631920658598 1.31115774698207
-0.170311599622114 -0.160406642596942 -0.356712076281626
0.638801867684279 -1.34750642510174 0.481638807063465
-0.742351403486791 1.28741627851102 3.26212037908427
0.802353640669067 1.19526557964075 1.46560244562632
-8.441921076033879E-002 -0.862518207656593 0.258386329054618
1.96126888234856 -0.315200070399058 -1.18507143709407
-0.762704742128797 1.12649986927506 0.507149417966270
-2.66381268659779 -0.476097708654946 -0.694673891648999
-0.344099244665728 -1.44221887058239 -1.03777451061633
-0.413029297247682 0.552657174007163 0.382589959448538
0.226586276462714 -0.657972884257663 -0.836106990947884
0.885959012626323 -0.240238367815684 1.88232711947802
0.408498455326739 -2.363016803974741E-002 1.43760714493718
-2.76688750516637 0.284927215475662 -0.456042706611396
1.81402267394853 -1.155565377786433E-002 -0.792417828598679
5.575505706478117E-002 -0.277104854830100 1.38123620084603
1.98939443932784 -2.09581998494989 -1.18300610409970
3.14636918867970 0.447024718048035 1.41102169508269
-2.52083852540937 -3.10388126955367 0.937439875128110
-0.939012575944695 1.66577253052850 -0.455141007373628
-0.214740094521444 2.31918518982130 0.647819337076442
-1.20722083808697 -4.11015486368710 -0.518173928923938
-2.45182989019382 2.74608153851000 -2.01511267385204
-1.06878869925885 -1.20859169756201 2.90967164745162
2.44186396999427 -2.50166773019008 -2.06428874183337
3.75185040679313 1.24259834361861 0.705697387580446
-2.74297298375243 -1.94498543847628 0.719542719051699
-2.77977008301447 2.32655832251018 -1.00107947162565
-0.300675476626467 2.37491159261877 2.70785450767340
0.731080108804523 -1.69559590374738 -2.13694386472256
-1.30005544152193 2.31107784511461 -2.48214647352371
-1.68814798016152 -1.78018878241068 2.61177741817021
3.12412723335909 -0.508817406202011 -1.01361121710104
2.87964158216393 2.82644249667426 1.78096052758399
-2.33483738800061 -1.66679139337349 -0.239275727915944
-2.16212203596725 2.16115434573762 -1.34540267653142
1.20324362659472 1.58762808537721 2.73013970125930
1.44943072450433 -1.50931950828973 -3.80165976653531
-1.70550647273691 -2.005347644933071E-003 -3.09798615681596
-2.11758874463492 -0.705992696546366 1.90181638653114
2.91704406858394 -3.39209228216348 -0.123057163796473
3.37760119073149 0.291011561664291 1.16583745791613
-0.579711145344085 -1.48895719061882 1.53864479605861
-0.824283552489173 2.63942367664717 -1.42075173237814
1.05814159193192 1.12482498031922 1.32937925799953
-0.684324577917758 1.69616159734951 -2.11014375271321
-1.93873258150820 1.98178638906624 -0.998346305513943
-0.104823018483118 -1.42595005561995 2.15902754047707
2.87676130321988 -2.84063100586707 -1.63841384034685
3.35854321591096 1.59903141410386 4.752672920455487E-002
-1.15265588058893 -3.95914130472654 -0.653563380166928
6.03669580228604 6.82369545649013 12.1324819726982
-2.74395142082024 1.89261571297845 -2.37002197098603
-0.260823841749845 -2.91604787422868 -2.44304570078647
-0.946713337897494 1.72224898710804 -3.18102143437036
-2.10665691632037 -1.27378352589141 1.95043231047959
2.34535941042233 -1.28577972039276 -1.08294148355044
1.95500947162428 1.87058515106458 0.986749097627737
-2.68262550430912 -1.31015441752774 -0.608533051890469
-2.28511422922196 2.45307925114274 -0.336329049161448
3.17547926921374 2.68097312714798 4.11222536619678
1.09358446368242 1.193623758831404E-002 6.762480949547285E-002
-2.59792891383816 1.50941981543332 -0.846034749172181
-1.15352921821446 -0.709866831965573 2.83466076534653
3.30617203681313 -1.26042326486714 -1.38637975279415
2.22461096862449 2.78383541042232 0.396523428688165
-2.54293372613582 -0.610467879007113 1.49685812546790
-3.67862870412169 2.46875892653287 -1.45922215341892
1.06529493314071 1.37350858987961 1.45198429711818
1.02668709797627 -1.90541863959801 -3.04136971388866
-1.20967874301790 -0.819866541445807 -3.03311684290646
-2.22846452024477 -1.57083040876752 1.32538448483021
3.20703743157028 -1.84714164340158 -1.22235860801970
3.39103645862863 0.826749899704983 1.07202655580598
-0.423653233346450 -2.39497055401258 -0.271314162639982
-1.95528655162879 3.39066023239598 0.319065016386121
3.33845780225660 0.877898189877122 2.44902524172118
-1.04943762290727 -0.652766349186741 2.64107164120118
-1.38567405817905 2.00351523805109 -2.86036773781609
-1.04307010953973 -1.73988150368543 2.77492533445271
-2.27587887979083 0.438268202809291 -3.92035180065999
0.273184557976569 -0.620915900259953 0.193314043959118
6.697940871856077E-002 -0.142984254691587 0.316236568853428
-5.27653883456909 -3.66448654268082 -11.7888671161994
-1.12100711341751 0.282703214680044 0.357580042405162
-1.06866072708664 -0.146437812525238 0.214253205430201
5.262326913503394E-002 2.238613267228584E-003 6.648629377556906E-002
1.42848288039965 -4.276298065685218E-002 -9.507521639789973E-002
1.59148332965445 -2.12852867625082 1.28058622447204
-1.67729275208499 -0.414449651828792 -3.30808067668646
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-257.699621294986 -254.631047211129 -209.156323826678
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.90635731457936 32.7912966026302 -2.62898970816180
**************************************************
Configuration num. 7
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.92238509320053 -5.740673175147474E-004 -1.424427510020349E-002
1.626803070860571E-015 9.92870586937658 -7.493411442530618E-003
-2.089356891594199E-018 -7.337507975400012E-015 13.8337904522267
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.54903714995772 1.76352412592392 0.175434090168757
4.03093807485367 0.882149125842011 5.24074179223996
1.28221445307509 4.19142395295742 1.99692912776262
3.79202708678924 3.25512131364599 3.52394337101514
1.61147932684643 1.77916466418151 6.99147763257437
4.02888019903284 0.788717601684856 12.1331970174532
1.00472956663588 4.31915783935587 8.69524314254485
3.45180021466207 3.37616737311950 10.3743538528580
1.50951867639486 6.58265911384317 0.114502814458627
4.24785437189342 5.63457577198879 5.28167728360349
0.673407808637984 9.02913843634710 1.92148760733956
3.33141847901293 8.20677533223882 3.50411766337909
1.51081558297871 6.64944211340915 6.68564538766655
3.96759134656481 5.75989541692765 12.2722033598289
0.683455426768064 9.05190534107603 8.43215596432038
3.32670534548970 9.09775599656710 9.79999865805770
6.53796372650793 1.64319712568854 13.7276531795206
8.98912521695801 0.847514975201632 5.23370938980943
6.22059627402523 4.09421328433029 1.58415516449692
8.55391842446996 2.66443945058265 2.78455884443401
6.53005019720265 1.80257324373739 6.96068620247572
9.01141151835761 0.744365692778383 12.1338399007126
5.89761162955233 4.26468346741853 8.69034827507662
8.30971769434590 3.30875411777518 10.5444846626368
6.48719648913547 6.70721443866585 0.119695690659813
8.74508490583040 5.81388729905685 5.36585458119930
5.81006663813194 9.25795191014945 1.84179538731648
8.19304411019671 8.18557441809373 3.48365298283291
6.34539698955750 6.86654918425400 6.81677628628892
9.06426498663578 5.78796087603538 12.2415288509026
5.93700391017076 9.31769142471895 8.79509764978570
8.30533582058971 8.23125679759022 10.3273948845848
0.595960319883080 0.929667152563550 1.37491407889910
3.11330262043409 1.77466788114364 3.99277615217646
1.98266111870186 3.45416064456910 0.578508201514692
4.41240062767979 4.01585008854709 4.87953853112745
5.04752163931076 3.11660557299740 2.38665851998771
2.75213714299368 4.47630452029374 2.86201871951790
3.25717020851869 0.770125235653113 6.73153894460925
0.614513146374255 1.65059605386488 5.43970223399326
0.660594186194375 0.968970585654720 8.26282665595722
2.87675657328215 1.84812181415241 11.0015228868326
2.02171971672639 3.44779504316640 7.43822204425443
4.39448225918784 4.03424504070158 11.6884147905163
4.45991447254136 3.32505947546639 8.88516705966094
1.87628363185518 4.28024037900867 10.1106927961987
3.13025713583110 0.755050786424274 13.7155503664237
0.665109405820122 1.63656504770124 12.4467292726409
0.565999764206246 5.65694913992465 1.38578919488543
3.18408270568989 6.48095111269924 3.90542369157119
1.80348468664885 8.37077751986248 0.711961648416462
4.26192852963476 9.09307461504775 4.69021750837386
4.18380748370871 8.36319776918475 1.84232988482937
1.61722342567787 9.03304773893623 3.48907853704303
3.21961783893719 6.09596772283535 6.74738868036533
0.646571273368345 6.30788394055664 5.25187895013653
0.534813844497036 6.02499288629461 8.01392261488939
2.99991170053272 6.35054766925748 11.0652531911032
1.32024914660489 8.37754894089411 7.00883144456351
3.91819338306805 9.14845349054076 11.5239703853980
4.48955217249318 8.38110106769368 8.86400657516552
1.80686811740227 8.52729877003430 9.70040825932514
3.06064341557300 5.77977564626744 13.7028982558540
0.574781833604138 6.63094705463469 12.4828689190127
5.62129508867279 0.994031038559934 1.26422792538195
8.02285920491234 1.46408179620136 3.95952456587329
6.78886112142401 3.46217579432655 0.239998439115817
8.45352836279114 4.12919281520167 5.38534072217382
0.460131188479970 3.10402858047556 3.03774646332290
7.52792060776313 4.11010872081524 2.85859216401003
8.04733956056299 0.862560032465413 6.78733218876166
5.69949553832025 1.61852722896235 5.44452756806108
5.62805060878317 1.06206847203213 8.20069002867521
8.15213237985025 1.62457621174955 10.9579285935406
6.97426055654876 3.48027677703256 7.31197623639769
9.38898125346622 4.08089600084079 11.6125838013315
9.46510756314612 3.27887352194053 8.65015444283617
6.79115021674106 4.29999005399206 10.1645390593958
8.13798686780178 0.801492229918589 13.5455306741553
5.63517661918305 1.43830616028794 12.2537641853018
5.58004248143947 5.70138822719751 1.31611740855065
7.93632849571036 6.51009029117965 4.02923511931075
6.77476266071875 8.27762725814182 0.599120826540871
9.28582572171707 8.92598679338883 4.79334062905348
9.14009015332531 8.19249348240383 2.02542464338147
6.70237987883027 9.13853482531072 3.35978705385422
7.99029248474771 6.48622319168249 6.88080797695349
5.71109907168071 6.49224533073838 5.34047433300807
5.45376784283661 5.97689832014315 8.09657350871550
7.96991639679913 6.65427701330297 10.9831025716275
6.10071497550892 8.64747229363489 6.80714318283028
9.41154548029689 8.89521384556689 11.4274582910485
8.99421238397086 8.37369033809956 8.68293959390686
6.96856649004195 9.24059632931394 10.3509272552802
8.12240848269804 5.79666101335983 13.7735420685589
5.46951829415086 6.64522258670592 12.4506554160990
7.40337543657698 9.09036900318150 8.81146640407967
6.71674960229282 9.15871146945006 6.32544872783038
8.38681370041105 2.10353941427227 1.50655593489512
7.99111769131324 3.84133004658227 4.35409277421202
3.72588264710839 0.455269566969028 9.28091789326372
2.10670238936473 6.25276316852347 11.1271027505903
1.69280991175210 7.41008473190913 4.37951712526749
2.88717744184548 8.61717498593020 0.719030439314870
6.79737510647222 2.88014571828031 8.81168240765333
9.19056513281513 3.19729564553743 7.60868211642019
==================================================
Total energy (eV)
--------------------------------------------------
-728.855434051016
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.420607999211724 -1.15248169283669 -1.50913374214149
1.13544564168105 -1.15586422861816 -0.218481296926490
2.13030200227519 -0.384803235069097 0.304097290717532
-0.175660386750666 1.60535634515067 -1.68626738190838
1.835839826052935E-002 -1.13084257398814 -0.181246117738914
-2.57886119844743 0.920045147970156 0.477090384063560
0.539458887115603 0.178688615676979 -2.50336635355644
0.125770527919670 -0.438675421748781 0.717874708416518
0.207871409308289 -2.14238789899928 0.338904547441244
-2.55016874407457 2.16012108963026 -0.280757083963336
1.29971335954134 3.04820769472827 1.81150428585535
-0.396997321482652 0.116548729909735 1.21813450788685
0.205581268886382 0.871705168204249 1.05548070822424
1.68352410127348 -1.07742603250067 -0.711034781599128
-0.221700236518787 -0.340090337031007 3.403403048068299E-003
1.50660834465176 5.111109088134719E-002 1.68411673829239
8.161472106762374E-002 -0.263462030073382 -0.338311286223603
0.433656025055741 -1.58196542532684 1.06527589316405
-1.76834787316074 1.65734316906761 3.94376490721407
1.69902207915723 0.879962442851266 2.08154976348657
0.264496992807414 -0.570025632940922 3.437642106553866E-002
2.36720507534757 -0.404278093072126 -1.33340739200388
0.424564053014060 0.236811519660645 3.020998353100163E-002
-2.55881881364883 -0.414095273144159 -1.48039576191614
-0.467650822940388 -2.16014022728109 -1.16940588207557
-0.152412719567679 0.425511088887193 0.856516780258484
1.936702796822587E-002 -1.07337176591349 -0.886382994063164
0.979618306197017 5.078770234470428E-002 2.17319057365884
0.326861111695512 6.237058726441031E-002 1.68919741299693
-3.25958732407732 0.183691738593256 -0.782724838964368
1.37473432134807 0.667678586735471 -0.921426687750458
8.531582074196799E-003 0.344010568852940 0.916883708226911
1.60277608511659 -1.85053341554633 -0.815731744771292
2.73292398535397 0.325537393425982 1.27879793697071
-2.32963496927835 -3.24748932783919 0.438844664846339
-0.479775160176238 1.75806122715408 0.411466340996833
4.542021484109296E-002 1.65968425023872 0.145796233339747
-1.15671329150707 -3.13704000113232 -0.250740607071923
-2.75947425519645 2.62631708728088 -1.45034815041264
-0.789306201889096 -1.00709829689881 2.55992642108417
2.16210625871038 -2.42120445199664 -1.69958678816778
3.53031710086492 0.858957397090452 0.646231477774896
-2.43312632956676 -1.90051695506221 0.568109104602262
-2.45137455888191 2.59152418876080 -0.593045316522392
-0.813170978748238 1.99199234322049 2.43233706379043
0.971307437048206 -1.35602252901210 -1.44361532802327
-0.983245747867344 2.06694207205401 -1.98821440709214
-1.57744200823135 -1.60194145838106 2.20408722453329
2.72092243524144 -0.172488380059559 -0.996535091749193
2.71003997973205 2.24529757270437 1.56884167293979
0.248646747547021 -1.96895293849386 -0.691903896934309
-1.82578216536680 1.88963057464779 -1.29287777171459
1.26283623806269 1.72105204397258 2.21636584599590
1.21315832094622 -1.47247306464377 -3.23539105515418
-1.48830866059023 -5.724196202229483E-002 -2.86965978661131
-1.92353144416383 -0.694293639125447 1.42432097846812
2.85759552149077 -3.46162889512873 6.807115656760811E-002
6.06592204650551 0.944393300838065 0.349594767437027
-0.226100046545553 -1.37266797525497 0.867597401083322
-0.677823330459324 1.84797553020366 -1.47828379509142
1.55255149693980 0.499805063796819 0.792846347185473
-1.26590162114437 1.17699020422622 -1.62183054249875
-1.85255138281729 1.74537066002946 -0.545502659106695
0.402178347686150 -1.11438196171047 1.88128809374740
2.49693685735217 -2.50343541920687 -1.26587993981352
2.80160945408121 1.68982387097974 -0.209768706954528
-0.474207881944772 -4.36931067712601 -1.61884945312912
-0.259228540183229 1.28039107719257 -3.18220634826998
-3.17642909114184 1.40966346007756 -1.93434676631827
0.236811899209782 -2.42081425593889 -1.72833241358677
-0.479132147188658 1.51129501559553 -3.00131681994654
-2.23393296949258 -1.12622513944666 1.43498910252609
1.49345583932902 -1.58202831908502 -0.408136093757184
1.45884780161900 1.82108053799663 0.698130268007367
-2.51391286988930 -0.794669924564070 -0.687898693621996
-1.95809738348026 2.52791096136556 7.675498379178075E-002
1.22633014419573 1.99026379269015 -1.22547072760769
1.53486220546414 0.219977148460786 0.447551009833809
-2.80348242250087 1.34974914696005 -0.222153822759718
-0.943299090408705 -0.569560431648914 2.39176906147810
3.05765430289389 -0.879233751436612 -1.24701729484954
1.79636401941151 2.64200847985194 -6.105605018400250E-002
-2.09706750672673 6.805433216936684E-002 1.51523572292652
-3.44100797598829 2.41235530861844 -1.49942919452507
0.479852744761133 0.953805855979652 1.22774232660979
0.841441018865699 -1.68711806815984 -2.66938358311679
-0.553219890623174 -0.632923504124183 -2.76686619865142
-2.18929228456949 -1.70519747579011 0.595854036514648
2.82138353912509 -1.69081470239401 -1.03631872575062
3.07633118695599 0.275071287910434 1.04039701482730
-2.34018813766725 -4.06796450082964 1.20903667742449
-1.33985192278116 3.60603730114579 0.861178684940852
2.99955253786194 0.818352599157099 2.31963387932282
-1.26716062830842 -0.781354738014159 2.87979306846421
-1.38935820965287 1.82064003688206 -2.58787757649971
-0.694417889105873 -1.34520032951924 2.49808922622315
-1.00894751239006 -2.459304655314415E-002 -3.87475648639854
2.00784096454877 1.07266853168223 -1.10500076501306
-4.714743000301894E-002 -0.502963982007044 -0.881847530808348
0.727555613822068 1.93172157858470 3.40764403708943
-0.973830107292701 0.895132169851793 0.157384036425385
-4.50310880807405 -0.452594126463216 0.318061422299279
-1.451616699842456E-002 5.701535649149080E-002 9.310500002818779E-002
-1.39433050760097 -7.073178619963219E-002 0.667110880297195
1.04848096539599 -1.70605724918907 1.44069180732079
-0.132072897751539 0.272240520804436 2.64036409648274
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-236.557318107577 -241.022164306210 -201.515345258570
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.00476399928861 25.4660127629945 -9.36717126490265
**************************************************
Configuration num. 8
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.91671798699234 -1.078554332178147E-003 -1.721965954549162E-002
-5.463364229779575E-015 9.92483590830772 -7.529800491525484E-003
-5.808688016817320E-018 -1.212484642716305E-014 13.8308799136382
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.54170069229870 1.76857565067212 0.188651182196369
4.03491067868398 0.883648003658064 5.23727000811876
1.28708797170033 4.18580748272609 1.99258581340497
3.79366759449636 3.25734763243441 3.52268538232700
1.60682111667409 1.78306441917516 6.98436986206854
4.03420093656931 0.785869748852498 12.1283279252142
1.01256891715672 4.31726850075535 8.69326150803967
3.45402792199105 3.37939923079742 10.3610412145567
1.51683586947901 6.55569161191482 0.107900148541782
4.24724253025411 5.62742608161931 5.30436569284312
0.654088122388317 9.01156958474940 1.93851887101518
3.33833660573118 8.20506714395773 3.50247086577135
1.51933837676643 6.65396522278892 6.67241217399262
3.97198717340510 5.76173822190317 12.2662788994756
0.685823842835364 9.05886134107958 8.44184630841839
3.33095185698505 9.08690446405456 9.79941502585449
6.52300461646201 1.64653221765409 13.7189678678763
8.98392251535724 0.847641571402809 5.22526286422335
6.21365987378259 4.09336351030370 1.58260852496855
8.53551385191576 2.66906377095167 2.79542222920083
6.52590609067959 1.79601831012494 6.96535889587841
9.00996950999664 0.742419760156905 12.1352889574759
5.89122731784060 4.26594245557914 8.69926935628186
8.28703434869152 3.30936299431232 10.5684703250639
6.48252939592008 6.70912794234906 0.120905858755429
8.72262700559938 5.82376971270537 5.36266120342222
5.81173717283366 9.26100228784346 1.84105026254999
8.18556025973009 8.17557167326335 3.47888701961444
6.34451762832851 6.85564863541813 6.81770476811426
9.06278550820210 5.79607504456835 12.2469685968886
5.92845891070671 9.31524546991849 8.79643108376682
8.30994656451474 8.22042088636178 10.3276385366139
0.628290665619363 0.909414618166913 1.35931192580085
3.15599990740371 1.78325663071193 4.00061863810544
1.95558957734337 3.44492325808029 0.605567040099410
4.37134393160438 4.03450103837219 4.85615023644919
5.05142535688570 3.18034190258157 2.41885837409176
2.75046679832843 4.40526084082476 2.84152759884643
3.26219968500235 0.805175739210233 6.69685602759040
0.595034209142707 1.63348146802626 5.47608145869843
0.691958302951698 0.944305789976820 8.22597200165075
2.91374592069849 1.87953201628325 11.0009560009588
1.99379143218738 3.42612612117763 7.44605270330697
4.36550489864046 4.04427929971306 11.6617999093591
4.46916134088372 3.37228955860479 8.91060639803394
1.88123807172997 4.24268337206905 10.0708783973960
3.10288019373671 0.775659384688836 13.6598121953925
0.651538663847785 1.62421360311081 12.5021302295391
0.604195445543012 5.63288878328094 1.37658301179222
3.21934522226546 6.51556522057651 3.92990227010346
1.77771303172590 8.35113566100995 0.721825483238571
4.22753006646864 9.11973420682139 4.67950737006768
4.21445628780605 8.36278402125057 1.87401279747918
1.62624476435426 9.01619214407751 3.46934655886765
3.20096272632970 6.10349879383104 6.72612106405466
0.622723971496279 6.33357015625283 5.27665512347715
0.562362207993307 5.99741436205763 8.00041661960694
3.03802641086213 6.33096629811157 11.0770092228042
1.30678122896779 8.35744602340736 7.05149872658508
3.90380020129555 9.18233799530921 11.5130151598492
4.49109337833629 8.38918335920454 8.89085375732495
1.83079068353976 8.55963398864680 9.66684419634058
3.03605724087369 5.79860007911090 13.6648730610805
0.566415195003474 6.60747978025779 12.5237340501327
5.65386666770199 0.973854490089082 1.23741141930467
8.05815305599562 1.47586255863809 3.96207684595560
6.75703455762584 3.43111678520798 0.244941818320501
8.44376059900609 4.17166911293352 5.39907021216958
0.450330345945157 3.14266792864275 2.99831483441289
7.50647146532415 4.07004470603906 2.84130532437261
8.02372384849042 0.893917137443685 6.74196301312855
5.68124399497043 1.59587691978883 5.46474218747454
5.65696038365886 1.03415263733891 8.16844204102309
8.18901773607463 1.64549688033526 10.9702141869448
6.93763464622220 3.46046781464264 7.30270871031423
9.35829348775930 4.10007633736808 11.5862974480658
9.49421392351295 3.29969816608075 8.64822264801077
6.79568404527687 4.29307800722416 10.1478443690423
8.12148190767818 0.833242580963553 13.5102668041817
5.62749839929842 1.42213586879263 12.2988672921221
5.60961839190078 5.66784700998777 1.29797337551813
7.95157556298625 6.53069024575363 4.03862792511721
6.73095350955512 8.24803651733261 0.601899922784187
9.24359337473264 8.93587228374529 4.78725106567100
9.15190211534964 8.18613060974215 2.04749184159775
6.72227356430819 9.12192560608147 3.31509178909145
7.95978666887079 6.47362323820932 6.86047400856313
5.68477806915759 6.47604095218775 5.38121912790773
5.49001468478518 5.95454655151867 8.09096642293146
8.00636252627393 6.67542930195365 11.0041162340114
6.11013017256918 8.62041280907649 6.78233236478370
9.38216587638706 8.90474596739784 11.4109344994774
9.01867708310350 8.38546660178320 8.70780961544034
6.97697269877266 9.23144091299215 10.3460705732639
8.10966397552479 5.82069677774763 13.7498829514365
5.42988379740686 6.60714266496137 12.4831293956236
7.23883780046374 9.16873878566037 8.64732774106078
6.78663071929662 9.11897210762175 6.25266071445142
8.28777410710997 2.00449845851701 1.58380067285199
7.86273686687523 3.92248373394323 4.20959605051480
3.67590725978642 0.453414262884597 9.32032794611421
1.99031363853766 6.21857363972814 11.1573400451102
1.54405184951641 7.48619800789215 4.26302529057564
2.88369380610533 8.60798351362693 0.452722899356528
6.70638308062584 2.61726476212705 8.90825283346289
9.05388915797411 3.13710867815326 7.59791089363968
==================================================
Total energy (eV)
--------------------------------------------------
-735.308300514436
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.449567395739326 -1.28573762023055 -1.63710689465582
1.44668710254461 -0.959830239664113 -0.433051569211023
2.18243353405638 -0.257317239435260 0.193047930955153
-0.378555534487557 1.38328324814900 -1.63945803884679
0.118922549138934 -1.25345622051385 -0.236552798365734
-2.85670774578856 1.77226380113655 0.544169654159158
-1.220221721868004E-002 0.127646096003469 -3.47910828933216
0.148681232867524 -0.213259236766530 0.806952666807194
0.174281108629269 -1.58204952526514 1.08783972942918
-2.99833460951628 2.42739968152229 -0.618577736697072
2.14442425638741 3.35864893487539 1.10170067523746
6.268755874359537E-002 7.756617225826967E-002 0.901901295700672
-0.149680132368835 0.758885775906299 1.61715557450541
1.67092537917485 -1.87103066971234 -0.323871105342799
-0.305971916284863 -0.259520374790308 -9.908632189224011E-002
1.54693584155089 0.547288418759047 2.03406820021736
0.595050075987062 -0.340419053035353 -9.982025262694429E-002
0.340927974370699 -1.56965138465530 1.43367588916464
-2.14126830489064 1.44387018277992 3.49710609740311
2.46536095096961 0.173522465070931 1.89995393614933
0.380666061662807 1.545664081816495E-002 -0.106982419443420
2.65758778949751 -0.412832129691678 -1.43944196176288
1.60607218439308 -0.612633667534227 -0.549835621680897
-2.73739187230387 -0.564600206884365 -2.46060588413364
-0.626742420913172 -2.83503524626005 -1.38641562528186
0.237732511365185 0.209870950447675 1.43738932588599
-0.326279283583291 -1.48100556266925 -0.946356700499292
1.04112876875120 0.312423502445469 2.26602384947084
0.267631804610451 0.156289856029127 1.98132514046952
-3.71857381880242 5.192453696888633E-002 -1.05311058202558
-1.15686923889323 1.58593817298000 -0.291234098828686
-0.331287306424766 1.13987435925663 0.287086383144328
1.23226484898474 -1.66300940279894 -0.343185796440037
2.32741002232655 0.139881286079051 1.05294441330992
-1.96931239093819 -3.37224478746405 -0.227292718926616
-8.298594236276473E-002 1.80155096875537 1.07876235342175
0.363006772462623 0.979285742053727 -0.292848169792336
-1.17776342445815 -2.06679103534103 -2.725779865930398E-002
-3.16694178812101 2.45474744179649 -0.731863271103409
-0.518945839145556 -0.826597359790164 2.16907517398120
1.82744489264288 -2.27963125900414 -1.27965293997096
3.19526373604392 0.375150405280978 0.631233587947140
-2.03945027078790 -1.77668801486555 0.340315597406611
-2.02427045652128 2.62512403084817 -0.175371461769777
-1.21240676884360 1.52708174433453 2.11129636891219
1.24154613600660 -1.04297624855799 -0.644559843099816
-0.678723214714117 1.78999911375760 -1.51819723814836
-1.53283258849175 -1.44290385643994 1.60353469129419
2.34437076851192 0.168883174502123 -1.02457203197958
2.36072746875952 1.77433383355262 1.39779565549722
1.21454735018726 -2.29790177443383 -1.59451358106489
-1.54386516327996 1.64606134023770 -1.17691178250029
1.38783536740095 1.78065251287675 2.15428280632127
1.03587038212794 -1.62900934685320 -2.48039677384571
-1.23896201296900 -0.133789790393169 -2.64684454463203
-1.82076494054913 -0.648900835720576 0.924036754011146
2.76748913853181 -3.37957141801472 0.224601808227671
-2.23073829967541 0.732005642086957 -0.258004791389455
6.646951916951860E-002 -1.41336205633603 0.179595046078493
-0.537828658214221 0.966282499012860 -1.48654445399316
2.05634002301713 5.903368541806186E-002 0.274436693837947
-2.00260386376676 0.607792287845364 -1.19974503880037
-1.59840649180709 1.35816499442908 -0.110503457829703
0.567354664020568 -0.916200822117492 1.18250978411552
2.06856772644337 -2.23969580299167 -0.790531002504189
2.31478168555857 1.69410074157958 -0.296093464284950
-0.282741516989062 -4.13095133831225 -1.54978947451538
-0.487424718087975 1.12853476910109 -3.65665538701960
-3.75120236252093 0.746831182737846 -1.34281156155625
0.648189257958833 -1.75087448505508 -0.770838439875463
-2.992586862410040E-002 1.11038691647012 -2.75841973235205
-2.17001103002290 -0.998878373386720 1.03531177308684
0.421226921100807 -1.89140819714186 0.160541747706912
1.18966763609943 1.59788822458344 0.565714762216249
-2.55804888189171 -0.375048392601089 -8.323899364525772E-002
-1.57325374905422 2.69343948215604 0.535797079262766
-0.219634896678801 1.27455388087821 -1.69172488220958
1.70554248525181 0.283536459863694 0.457373647224479
-3.01581880195898 1.14925125099151 0.371538059748517
-1.07026171453143 -0.503510625960497 1.65328170677604
2.78116988055984 -0.391634617490250 -1.10226558757948
1.32146415616170 2.50829058550325 -0.452421218102960
-1.67493843256135 0.747706521592164 1.54765281110236
-3.15745303997052 2.34897908369122 -1.44195906155331
-0.307401442720032 0.496170028273258 1.12210305328196
0.728961468940940 -1.45378655351609 -2.24294124351734
5.446998744811452E-002 -0.452076536851107 -2.53068812665759
-2.00948730929247 -1.77731454021529 -0.163561181278402
2.40104883264604 -1.46159861221213 -0.833076498610317
2.78376264932510 -0.237241326024579 1.03387241644222
-0.469168204107653 -2.56513526929012 -0.327663985523145
-0.714402178540015 3.81575242625097 1.46441618598643
2.43627810612477 0.739558494107115 2.16313760777128
-1.34622292176822 -1.22005323676254 1.98236574154571
-1.37758604203693 1.60970555146018 -2.33743888835368
0.132533350897723 -0.830881759497536 2.36726196581323
2.57629197004310 -0.757893070195917 -3.21649894937632
-7.620615661713845E-002 -0.402099113236765 0.623043466378891
5.261658537120522E-002 -0.383918124968799 -1.03486004320140
0.665667846103554 1.88546275827736 3.04037957801985
-0.721539344216625 1.24425006296953 -0.110636680521758
2.98558135012250 0.367621277355992 -0.114688159721496
-7.786034063477258E-002 0.174423800703074 8.563887186761597E-002
-2.35545224254840 0.186086885815165 1.29695489494580
0.970162593859184 -0.741182477264095 1.36210538642824
0.824510130345789 0.866368406405133 3.57589557898720
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-217.543893744058 -223.246773244478 -179.318115071656
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.72603965432817 22.3501037913445 -5.24676929256061
**************************************************
Configuration num. 9
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.91045834132894 -1.000207752692611E-003 -1.972206021007383E-002
-5.290500428546040E-015 9.92084310907875 -7.410894661748577E-003
-5.807364715878296E-018 -9.251528747316891E-015 13.8277290443978
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.54063065096922 1.77429340996299 0.198522651346595
4.03712740630376 0.883130147001402 5.22992283670677
1.29588921203059 4.17514635892992 1.99225694150148
3.78933241380106 3.26194145562170 3.51528283729313
1.60275022470698 1.78770776320935 6.97874454270935
4.03313742366460 0.789496527947396 12.1242644616102
1.01947903899649 4.32102704323226 8.68460715314733
3.45978731603075 3.38174697029179 10.3425050820690
1.52198537769083 6.53301556154136 9.532113971113022E-002
4.24202307765685 5.62203653174878 5.33055379366890
0.641837331947778 8.99739347522105 1.96147798924490
3.34883449841122 8.20544234425281 3.50397638832839
1.52689173916725 6.65962044384567 6.66187848367475
3.97687298470815 5.75963678818836 12.2600481958565
0.685905502221854 9.06330640683727 8.44978659395624
3.33782312901808 9.07834007386273 9.80351157026317
6.51114023578842 1.65731439263615 13.7116397207080
8.97726737288654 0.851330601641749 5.21776116843516
6.20827158245092 4.09779169288139 1.58133099641158
8.51915605239653 2.66855423553033 2.81202426622436
6.52516403218537 1.78904481268134 6.96838615236171
9.01501274691727 0.732274270670198 12.1332523680900
5.88830149905506 4.26565660629415 8.70763691578792
8.26504543942606 3.30833617802659 10.5844064185043
6.47764940498418 6.70814844906455 0.120452704462867
8.70318367234256 5.83605105819176 5.35797082067572
5.80553170179984 9.25625223056881 1.84072569843301
8.18157215575417 8.17256248410643 3.47967980555664
6.33724462708034 6.85020785771100 6.82466560318888
9.05507061002992 5.80176859733724 12.2472338096611
5.91167360353445 9.31163099377070 8.79934098402933
8.31290786150163 8.21317848730372 10.3316016785700
0.657191459367227 0.886111933760071 1.34218575642056
3.19546897370110 1.79242580400964 4.00910735657441
1.92892365981319 3.43120326732058 0.623696836419032
4.32943974760219 4.05339829897663 4.83934336257007
5.05394509300316 3.24490845465297 2.44664881495706
2.74845969545175 4.33875166822597 2.81917795266774
3.25968295701356 0.837826489680552 6.66703756753375
0.575349377732033 1.61586926399225 5.51047734145739
0.720927562166764 0.910290307427916 8.18855459221953
2.96444469471110 1.91217251662811 11.0034721979841
1.96731709079829 3.40417060268241 7.45664991337569
4.33844308680181 4.05922815084022 11.6371832343746
4.46798481350602 3.42273171865047 8.94108781535701
1.88741074260746 4.20292807916873 10.0327564314229
3.07455248893725 0.797785480571705 13.6037575542154
0.632084535645387 1.60569597497468 12.5564163382103
0.651228784048478 5.60550741559180 1.36203250732418
3.25010831412191 6.54886665368534 3.95802238532943
1.75073098557985 8.32816778255855 0.723695523445539
4.18493991675669 9.14666705638003 4.67870568046918
4.24372988049361 8.37189846327544 1.90370650784093
1.63702179190898 8.99125235354589 3.44129111314640
3.18161949568209 6.11870846156521 6.70238850534195
0.590715504229849 6.35827686528704 5.29545824419223
0.594410362363186 5.95939765884611 7.99094784832884
3.06398027900716 6.31746546803855 11.0940295938044
1.29232938454452 8.33654985288263 7.08661730449000
3.88284433308613 9.21411781205227 11.4992188781805
4.49075799006507 8.39527940323157 8.91637217266505
1.85402602759336 8.58456196356610 9.62370343785966
3.00810060175938 5.82409718762904 13.6314025151577
0.568527963209627 6.58253525609939 12.5638176833195
5.67976705013407 0.946775014209436 1.21832394231227
8.09643216308421 1.48937297279255 3.96826578909186
6.72277623697010 3.40107026880988 0.254722356333994
8.43188656288280 4.20875877243731 5.40589427736013
0.430739034183835 3.17827430603613 2.96158169303362
7.49094090826870 4.03671995244423 2.83020462231355
7.99961892998641 0.926672206723068 6.70384587778453
5.66466653088221 1.57479553443307 5.48653657353656
5.68614651740970 1.00113086842453 8.13106534968037
8.22049080421427 1.66338856971207 10.9806422970330
6.89524448297639 3.43957318699107 7.28770126326323
9.32344278712117 4.11981645694861 11.5618503512453
9.51596770493779 3.32122222567377 8.63697370267139
6.80458700282685 4.29219794386185 10.1300059177404
8.10821324031484 0.861216867062526 13.4852506184586
5.62348677635862 1.41002160592309 12.3441563111437
5.64761967080629 5.63929296213547 1.27945722448011
7.97823803246502 6.54926122751798 4.04305243511279
6.69577056889529 8.21066585865899 0.611699486747180
9.19779354172452 8.96069455251753 4.77589132243109
9.15021127568854 8.19621060916251 2.07392932555613
6.74651413827154 9.09509394040136 3.26323394399569
7.93051435103507 6.45191353572847 6.83674524035339
5.66352797170902 6.45538425844408 5.42003162507224
5.53415474316695 5.94073067224642 8.08211699692553
8.04455270141638 6.68425035510440 11.0327015152651
6.12160451818546 8.58564388736614 6.76085898442404
9.35139737847676 8.92105429271708 11.4074732204399
9.04373136142808 8.40260587310389 8.73330598078966
6.98015632224096 9.21912511468335 10.3430605331469
8.09252394893067 5.84273106558400 13.7158177888101
5.39719916245343 6.57555388368242 12.5223272572454
7.15967522736884 9.19287745251022 8.42586107161560
6.84555596777288 9.06407131020398 6.19225026313267
8.17098005401143 1.88760357704435 1.63116978094552
7.75822485710636 4.03020822928949 4.19943295551051
3.64236050718165 0.492661072836492 9.36341865199131
1.97746204227722 6.18764161777381 11.1976130461864
1.40417964043300 7.56260244137489 4.16778924795261
2.80154365887548 8.58508039650586 0.273700206605106
6.66310072343854 2.32988601882655 9.07507752988847
8.96860512661904 3.13805850148548 7.70070472884682
==================================================
Total energy (eV)
--------------------------------------------------
-741.406539267620
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.419527020833039 -1.52873121129211 -1.71636944472097
1.66871644011324 -0.642676545222182 -0.397782083391338
2.03638953935111 1.165324362241543E-002 -0.144065772608812
-0.146536509958720 1.03638347506259 -1.31710216765799
0.221973128192942 -1.53890867124741 -0.347838026552660
-2.87970990882029 2.56991207093421 0.648947455130942
-0.310152169881903 8.953066585933367E-002 -4.11483469599073
1.539103813575610E-002 0.116082727471689 1.12864677349860
0.110070005055993 -1.11943146326586 2.05689306504094
-3.27911200882171 2.60629393785144 -1.04561271413823
2.66443835605244 3.61502387708136 0.239023930679580
0.423138761236893 -3.665007065563053E-004 0.654721727918523
-0.625638022330517 0.711581023187323 1.83683275483181
1.67374297581595 -2.62793531356263 0.312240564957043
-8.015002646984662E-002 -8.639624991004474E-002 -0.318004771872969
1.47477783836898 1.71141566045021 2.13243887913654
1.23810022481867 -0.565438403889242 0.464135877913977
0.300801184112093 -1.62900384939439 1.90774770246820
-1.96520679591777 1.03103267504776 3.44117754943756
2.51074240364450 -0.493903645516762 0.648234892324237
0.430631337105416 0.363078802273068 -0.565034278331737
2.59355189820972 -0.201490922324084 -1.20031623380889
2.15649872629668 -0.619267756305644 -1.06315365817364
-2.98947785654591 -0.942098791347056 -3.06952508362350
-0.687906616252552 -3.60949373016079 -1.58426728036231
0.685482100897659 0.272079539298960 1.96565575130397
-0.378639394245152 -1.67986064187489 -1.17220184252178
1.05815963037425 0.494486019454154 2.24944852646254
0.474141386408102 0.124385729973939 2.07057024343947
-3.73403495910496 -9.724146425320325E-003 -1.13330941326453
-0.722458580844116 1.85059803553761 0.658886623527973
-0.502864366216687 1.45167955319872 -0.107633806978011
0.982994814231054 -1.55344803182977 0.156191547622915
1.90676248431294 -1.916867324282043E-002 0.758550630143891
-1.58654676364585 -3.46662683215239 -0.796858392640321
0.153638645744306 1.79426566297527 1.57202116501980
0.501098157375765 0.386796320079830 -0.589533629720437
-1.31600850211556 -1.05968788997719 9.625910528119144E-002
-3.48841999303898 2.34664349411044 -0.146744341163576
-0.218079501356068 -0.614663408272577 1.82316069862863
1.48694304998778 -1.97172847233902 -0.845260797098463
2.76488002290868 -0.200892497210462 0.661465506472188
-1.65299551070646 -1.59906540860236 9.106727886172906E-002
-1.61595594812796 2.69323446818361 0.215553246728244
-1.14141897938951 1.07833794331698 1.51715020774711
1.48280148915807 -0.785932363934254 3.773028721246344E-002
-0.448160233406524 1.63024101890183 -1.06247081553092
-1.40920473400413 -1.26702714645845 0.924454926472411
1.92366547430744 0.587601251855654 -1.01001415839892
2.05690429100309 1.37731794782047 1.21290762101766
1.30674540462898 -2.52487230200652 -2.05818243009760
-1.20219532736472 1.31384428850817 -1.13928241784738
1.25569037917031 1.71632051537915 2.22157479743155
0.888189357210169 -1.71205362987425 -1.64745068666421
-0.944854479687947 -0.279377201983182 -2.31835436607486
-1.67431796829867 -0.692242277434757 0.736237890558118
2.60927358620428 -3.15819109372544 0.323938066765364
-3.99708134820286 1.12843512391099 -1.20636229609099
0.290819297311622 -1.52543653076674 -0.431524824040690
-0.374861679300663 0.138930623387384 -1.44275312053446
2.41105125622745 -0.364108687672742 -0.220246911387470
-2.50139916483157 0.149235142589105 -0.711520888787607
-0.972289553353535 0.838092943915678 7.382529942202548E-002
0.209424950001635 -0.799858390003366 0.279855848976376
1.67147416174698 -1.99844855084290 -0.414048104699937
1.77287796146973 1.66502818344341 -0.321039302602549
-0.113501536228108 -3.86868971392426 -1.66212922642711
-0.741884174522198 0.872789235113819 -3.78803695399980
-4.20321048725233 4.753241232578612E-002 -0.675664103567605
0.659724401075113 -1.08983748271342 -0.246154187483876
0.462017503162373 0.700649464611317 -2.54667523443948
-2.08731400581644 -0.871768095401049 0.645214628798135
-0.698834855711416 -1.99982874141126 0.746906437317395
1.13737579513349 1.20110843681705 0.580558972803128
-2.64306731222189 -0.188735873446735 0.984121967271718
-1.16059560248473 2.85026581901689 0.910153745616585
-0.854019732020555 0.939157964526346 -0.743770054639768
1.61043128529297 0.321577363645957 0.291720770416013
-3.08742421683839 0.956989554709843 0.601782081503234
-1.52738021515472 -0.546905836869206 0.665902095445608
2.34348653293620 0.268292995325166 -1.00389264101509
0.790611413573665 2.42722035382953 -0.814998903218507
-1.36104162645538 1.61882463009416 1.62677994360432
-2.81000819597005 2.19216213954705 -1.26639183950504
-0.786329427587921 8.047843104642978E-002 0.921862577440147
0.466139206872234 -1.13804396017313 -1.69219569734610
0.586666574758961 -0.233327606879939 -2.25781149376649
-1.90193939915259 -1.84307447913467 -0.840630343797478
1.86167390360287 -1.40173424514902 -0.460900676509954
2.46775256016307 -0.337560170034617 0.777146794975160
0.327470516594388 -1.86097291422929 -1.58484668834092
-0.247515006201583 3.89118830241851 1.85187672123276
1.85462291836355 0.511635455695165 2.08352728415762
-1.55609493165250 -1.36191895088222 0.546805975008919
-1.33410843208617 1.39238414675502 -2.01180933036151
0.851519489650659 -0.376378489767278 2.12307723154853
3.32446128021237 -0.948757331513551 -1.97003626622763
-1.24007075286969 -0.963529740313580 1.55109405691735
0.434497011011561 0.326283462776450 -0.212512562426902
0.944136203318671 1.30581599633217 2.42053901006905
-0.614064389466555 0.741664014148068 -0.148373920022558
3.84544769951028 0.544702444225653 -0.305032090439040
-4.639534253151113E-002 0.329724432896918 6.339788841192469E-002
-2.30386124665766 0.363629626039864 1.49981125638735
1.27101393312931 0.209242523598682 1.05774779113329
1.09652979239266 0.961110946525029 2.82002922210059
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-190.210988391363 -201.103204502337 -151.742370335677
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.05983945237952 19.3798422459977 -0.547120299335621
**************************************************
Configuration num. 10
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90346775073796 -1.122663720574839E-003 -2.225629252692747E-002
-2.472329368393965E-014 9.91649424368206 -7.361317989531590E-003
-2.092414979591592E-018 -5.527456370928815E-015 13.8244480215276
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.54164298973683 1.77063106739053 0.204079577927603
4.04297376181683 0.882579108577079 5.22312775050531
1.30324945372994 4.16711712789740 1.99009485659654
3.78420854139159 3.26886443658583 3.50595756987102
1.59436742594877 1.79368594669072 6.97219717770563
4.02772803309156 0.788719798156119 12.1218712753263
1.02834332072807 4.32109474195848 8.67216870399533
3.47177285670137 3.38069226806400 10.3266984304459
1.52573042182770 6.51214721707757 9.107990142012456E-002
4.23354875163551 5.61930929342322 5.34919586212473
0.630663942905840 8.98439194805700 1.98487114503021
3.35848996388759 8.20076452156884 3.50931875778497
1.53321699987486 6.66781904992171 6.64954119159262
3.98061706303469 5.75161785547727 12.2523342992664
0.680369016918939 9.07330669077000 8.44970850059136
3.34307964636952 9.07257018723547 9.80624452919957
6.50559896683794 1.66718617288886 13.7024976915835
8.96664351965685 0.850874151752432 5.21793992160683
6.20350927053826 4.10095878204684 1.58380473216257
8.50341660483101 2.66313666181485 2.82898646251261
6.52363575581713 1.78203989338441 6.97069583644111
9.02221293970328 0.720360054703778 12.1258367976098
5.88717001761309 4.26439537755599 8.71667673559251
8.24115500430159 3.30559138347943 10.5905370679203
6.46782869885687 6.69905862887379 0.118336682764108
8.68878197291119 5.84248153716831 5.36071280445282
5.79399119521251 9.25079286618641 1.84213245337598
8.17521392606316 8.16765375945764 3.48265565484209
6.33061587931336 6.84421139635034 6.83316634611050
9.04158688359094 5.80829847887625 12.2472346774758
5.89247286992152 9.30831883120139 8.80521704720065
8.31161113437551 8.21225047120291 10.3338089009478
0.686163457748804 0.864543014331372 1.32863716442553
3.23470673654968 1.80688232821199 4.01528901335142
1.91193392201872 3.41226595831169 0.633193167224674
4.29099361002088 4.07849517260792 4.82956302084429
5.06376094646500 3.31128495221767 2.47679589370215
2.74897638968254 4.27698466996818 2.79568694843178
3.25410550791292 0.873253414757068 6.63595787714457
0.554154377932017 1.59662127182348 5.54393029346700
0.758039214814735 0.866828709191446 8.14737262793864
3.02472637260710 1.93730290982295 11.0063813421414
1.93371147632343 3.37893893473499 7.46423188799065
4.30284722965642 4.07638246732490 11.6153562044643
4.48070761902713 3.46918157023355 8.96702041205323
1.89449153291147 4.16788885400937 9.99302593810488
3.05272414854167 0.815625305682649 13.5557367754322
0.615917022669053 1.57810435824762 12.6146796635357
0.702957973605948 5.58333587404330 1.34902340048617
3.28161187990599 6.57870364789438 3.97501207895493
1.73572994713896 8.29974934419105 0.722234953477889
4.14523585999503 9.16923058238958 4.67829922701533
4.27221083572446 8.38593353309509 1.93453273319272
1.64790496428516 8.96455296487488 3.40840705899462
3.16590723661388 6.13418356761662 6.67939902245934
0.562859083373119 6.37606366760423 5.31265513871099
0.636465365344684 5.92056840488019 7.98390500234216
3.07637957851455 6.30759299313244 11.0990924154736
1.28320223172835 8.32157814107827 7.11554966531382
3.86874118925850 9.24634589862865 11.4815134117378
4.50422216018045 8.40439929526495 8.94209218024012
1.87096492204881 8.60787327737134 9.58496920647577
2.98246014313211 5.84361780355784 13.6015746082956
0.572480300116815 6.55906595038367 12.6078890490510
5.70639800716183 0.907226144985943 1.20990222419914
8.13128381071452 1.51447075978460 3.97412725939238
6.68693167114796 3.34942019312726 0.256126549204267
8.41935172881014 4.25786062679938 5.39781113829211
0.411059776493310 3.20679691496536 2.92528079830440
7.48037116962376 4.01279082113846 2.81705072674141
7.97832011116012 0.953560170105983 6.65450525926098
5.64377135058748 1.56231924647107 5.50893219468103
5.70582215064041 0.981617603727989 8.09859837339556
8.25330142171717 1.67868388180776 10.9960667582522
6.84749568952183 3.41636343487986 7.27379268875699
9.28800354683621 4.14701789656489 11.5384790139615
9.53746150858198 3.33956707241292 8.62152768725568
6.81586912330368 4.30122854571486 10.1146056017942
8.08774300279595 0.887402009451578 13.4616015098397
5.60875924664307 1.40170592105302 12.3791695048761
5.68895613341559 5.61420130150261 1.25746667782296
7.99876996441913 6.57420237373189 4.04347239637327
6.65514051431965 8.17859138408370 0.624325005708918
9.15928589185024 8.98342205875553 4.77094400780840
9.14608979252282 8.19941060966125 2.09492064211668
6.76710159949908 9.07363450158668 3.21324300005589
7.90402320462505 6.42607235792628 6.81097884014734
5.64322443744357 6.43896705487543 5.46119379739708
5.58100921317789 5.92209647020123 8.07563678963874
8.08313279180902 6.69057021739733 11.0573832374095
6.13181890483635 8.54354755825547 6.74160210174130
9.32695938044453 8.93788843989815 11.4109380567568
9.06826422480568 8.42090050840247 8.76174576111443
6.97182306986222 9.19982212698265 10.3352395508180
8.06958073811694 5.86446782627192 13.6749290565889
5.36854047472571 6.54693172165772 12.5648882409041
7.22195058288871 9.18660872990638 8.13625073054716
6.84222963072646 8.96573065365305 6.18441704960009
8.07162826927886 1.81506103726605 1.68797298384541
7.72239572341318 4.17963973257786 4.25531196458548
3.60312399093988 0.549238440457895 9.38133383992757
2.11832492175139 6.20176879754835 11.2230581409349
1.25931302040933 7.65507747563259 4.11215913354042
2.66358163512685 8.62456713772895 0.166280401363191
6.68430108819263 2.07145301475595 9.26429061251546
8.89732826065158 3.20157074562138 7.88656741271083
==================================================
Total energy (eV)
--------------------------------------------------
-747.190825676924
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.453654196533306 -1.55599178636643 -1.56666158693567
1.72299238834690 -0.243438856643048 -0.381013736607515
1.96725746955149 -2.670182500521090E-003 -0.513289545591575
0.446835809083531 0.669961175074900 -0.769224939449726
0.367674747671332 -1.95674760824703 -0.608059739141555
-2.62060692205786 3.57322945073366 0.797435885302196
-0.533539803857450 0.168639335214300 -4.54208346720374
-0.362149145004849 0.404830358239621 1.27096337222956
1.419618228397510E-002 -0.767097445733434 2.85481888394317
-3.43589051609555 2.87310483477627 -1.33078453271430
3.01979862170954 3.87605788016714 -0.557350069355283
0.675308735024001 0.164274080345466 0.381251477670440
-1.01372008692145 0.693560833760879 2.05247314227923
1.55349101769935 -3.11539036311002 0.796506520010384
0.439528887057746 -0.115848606439094 -0.422246963236047
1.30679556383262 3.03020393551736 1.96768731141427
1.62945445694722 -1.11515676002482 1.03225832763547
0.246626209890022 -1.65026138228011 2.01572696736272
-1.06040623563854 0.222318534753455 3.06245757813675
2.31400107356281 -0.323973081614199 -0.287964667976316
0.431692300966253 0.399317751768308 -1.38260340657311
2.34223890701867 1.871178921963313E-002 -0.532149570035101
2.60875630043788 -3.584143631231440E-002 -1.53049746024849
-3.02611510409624 -1.25648680595817 -3.17252186675310
-0.530844411451309 -3.90729829625429 -1.61760315234718
1.18248228896478 1.55547728434863 2.01559513470474
-0.150968785370255 -1.88172372392754 -1.40533330315988
1.09944496168840 0.830110983369952 2.13580081202464
0.687656097818854 -0.112214617272571 2.23892232778393
-3.25057373767122 -6.119297566472615E-002 -1.18701961763936
4.35589574458683 1.76840749177434 -0.536428024859406
-0.387950340778208 1.39418463460849 -0.240608326909233
0.757475946840244 -1.58416368855496 0.628762279914634
1.53040796764235 -0.265955217030760 0.513263791925568
-1.31677043104756 -3.46883869655567 -1.17930707563826
0.238047950938265 1.51579055291680 1.74202254234033
0.337273472980521 -0.208702273618523 -0.703327809997766
-1.63558688159475 -5.674753324621493E-002 4.436356142309248E-002
-3.77819872312069 2.23383104201030 0.421958666944857
0.100045381420624 -0.364864221408038 1.51226507207553
1.05782390802692 -1.41119597979631 -0.391993285862442
2.28484670542386 -0.752531285606272 0.720107802088561
-1.17594722413780 -1.31866636564105 -0.126631036649816
-1.12160822433096 2.85160326318874 0.646085900632951
-1.31161827147852 0.523208749643547 1.02868132876555
1.89631894813571 -0.699020188866997 0.744666815478961
-0.329376738724852 1.38988217602854 -0.634569843048568
-1.36256663756218 -1.10483646230056 9.579768929638624E-002
1.45254364251523 1.02554111029265 -0.926081290225952
1.78421892264750 0.904932149356791 1.12842139920679
1.05408236006321 -2.41288920114203 -2.16276968833466
-0.870792553329715 0.953492224506903 -1.09391741438228
0.867993470243944 1.53550437797092 2.22790294189314
0.797964371242851 -1.73875795214979 -0.858456798173242
-0.661754516781366 -0.409406505490395 -2.02650145206576
-1.62813337441262 -0.803683704837173 0.629525197571870
2.34292244919740 -2.80680632830504 0.324002827681229
-0.767643720756702 1.84691003625723 -2.00577902210950
0.427330778287079 -1.72796951127367 -1.00291215117446
-0.307781700592357 -0.886005293199932 -1.51057568897591
2.19510948889370 -0.828205727858374 -0.501604854147678
-2.73281865101914 -0.228564050595566 -0.270749741819484
-0.113848431441887 0.350181206907226 -3.604765847115381E-003
-0.511067503460301 -0.711292981808187 -0.599768349777223
1.32033546210557 -1.48524715960948 -0.342649302041556
1.32812935721680 1.32404339830685 -1.357247409687178E-002
-0.175845903836974 -2.91461205759389 -1.18504236866413
-1.29769195528498 -0.186838076895179 -4.07773360408100
-4.53250771441628 -0.516418903010095 -4.088952971996496E-002
0.559278877104634 -0.517489365934802 -0.229210646767795
0.697004823218378 0.467475231461382 -2.07940101670447
-1.88941726830833 -0.773549538631425 0.303982395249777
-1.47761906157445 -2.11402692065953 1.39508895835247
1.19723132259133 0.798079250550463 0.580827592552273
-2.44144386231830 6.872011215915964E-002 1.89546801886410
-0.888137104295267 2.84686961737248 1.15782485914246
0.168635142087358 1.08113463078974 2.04334066135505
1.36567340267900 0.290312380820290 7.138621138187312E-002
-2.88550622013375 0.710572889247371 0.564311248440545
-1.92805633895597 -0.652340984394607 -0.136316334618165
1.81431040591739 0.898636705279762 -0.933310073914126
0.437096925598979 1.97368210023696 -0.760595875518696
-1.10790054644215 2.12560011965749 1.58605572219097
-2.53852742261482 2.02252192640413 -1.13818626043661
-1.12112681650971 -0.256927475740759 0.680561098679851
0.273882596824784 -0.899000382361254 -1.08202945153442
1.05496548905034 -1.325079836287679E-002 -1.88724324629062
-1.90749078236794 -1.98049856105247 -1.57701663204624
1.33073422914735 -1.35009465003575 -6.182228086244615E-002
2.07537714430735 -0.122760730006023 0.336804723085162
-1.06437019534942 -2.37765968936629 -1.65848847681105
-5.300592077049236E-002 3.87171170464378 1.98255766438068
1.31037537767501 0.233021902518836 2.01871574299607
-1.72959534728411 -1.27826648309635 -0.488770748885711
-1.36125580546980 1.16999030678878 -1.56663414006522
1.31909657541225 -3.173781109562623E-002 1.71294239188163
-0.301349195130304 -0.393705018200861 1.32734077142082
-0.400762421172270 -0.158844644131274 0.774839272854836
0.714329187504321 0.657859948675443 -1.439219806583667E-002
1.42777926587358 0.409865781062695 2.38903832714805
-0.523279887196424 -0.134898102349071 -8.299974111024673E-002
-8.767598247062068E-002 0.165102096291186 -0.231198391175911
9.162569368933449E-002 0.429867903543465 2.150837069326222E-002
-1.97700401084796 0.318182582732294 1.56855213690069
1.40154602660692 0.952482819321598 0.836336262303534
-0.215728837265506 0.454410419603954 -8.310359747050143E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-157.477120515425 -171.732940513928 -120.024541565060
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.05316273128826 15.8215170509747 6.79273866181723
**************************************************
Configuration num. 11
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.89587416277329 -1.379450054549826E-003 -2.446587556295372E-002
-3.441763365618699E-014 9.91178314176027 -7.147403053210819E-003
-5.801752049738171E-018 -7.396783288785492E-015 13.8206002842906
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.54260819555324 1.76218988054156 0.206182699177398
4.04610239315762 0.878241796695195 5.21230728760652
1.30971251048688 4.15724565044262 1.98634084974227
3.77802178515414 3.27262904910142 3.49354033574321
1.58394346496746 1.80058897503833 6.96631130171234
4.02519474475479 0.796267701419947 12.1150502423073
1.03046125802922 4.32241911467244 8.65775467396635
3.48611248643048 3.37718894981563 10.3186529440227
1.53118878488402 6.49438424136496 9.075389842727914E-002
4.22330127440360 5.62299548537145 5.36231714308958
0.624645262025037 8.97398496391399 2.00860222994063
3.36846729261643 8.19690262861765 3.51085618476807
1.53935509022086 6.68312965462589 6.63364301548742
3.97969681850065 5.73814176403946 12.2442334231177
0.673593171800911 9.08452717459466 8.45056906654835
3.34684612576491 9.06916859668885 9.81078102561323
6.50260115415418 1.67817993486850 13.7001194186926
8.95553850785253 0.848751380980744 5.22536852825478
6.19167079735419 4.10406303235140 1.58570872640648
8.48962637906976 2.65191007411473 2.83979062234063
6.51887626066831 1.77200865665282 6.97764689105574
9.02632939463844 0.710947341598201 12.1166246705694
5.89005854615683 4.26550775519290 8.72695948443041
8.21015863271580 3.30003367192030 10.5926342279311
6.45971716167633 6.68399677100417 0.112172992169316
8.67624272929235 5.84886603141614 5.36717010537108
5.78585086670950 9.23604751065464 1.84343460235206
8.16872630554495 8.15839885475413 3.48455841165609
6.33200447175197 6.83960748014131 6.84644885427502
9.02633980198841 5.80682217843095 12.2492123409423
5.88203113041024 9.30888762456576 8.81006192161167
8.30922365330770 8.21262313403723 10.3317561999732
0.708241613341316 0.838886816927482 1.32663428436524
3.27579762169480 1.81638642390919 4.02491379756979
1.88934358097886 3.37929093066160 0.645344947648797
4.26302914672857 4.10356954675958 4.82369789263532
5.06728086259243 3.36721308941276 2.49733528839900
2.74167571100800 4.21970975276716 2.77671176021442
3.23342571854082 0.899667450508842 6.60588103819359
0.529940845589201 1.58164666749394 5.57883358877417
0.794973384692179 0.818892609885146 8.10703187576227
3.08334495395610 1.96282920528933 11.0097994017298
1.90036062487002 3.35526670926166 7.47384397085078
4.27311037310956 4.09591290922385 11.5968296390795
4.48459134432217 3.50961498181663 8.99679471606771
1.90234758178858 4.13586272154834 9.96135229082732
3.03565673202823 0.839347386728012 13.5165771672160
0.592453194814904 1.54729663901899 12.6607871443606
0.749887359729472 5.56629449149779 1.33403084423995
3.31722891062013 6.60619885089798 3.99813350513129
1.72482150730059 8.26971201388418 0.717105115023286
4.10688860944022 9.19308573902092 4.67493893937598
4.29952282535295 8.40275753813240 1.96540663338827
1.65105628355580 8.94100620520522 3.37768723384009
3.14916986673206 6.15242039484882 6.65426619554073
0.539244817978882 6.38911109490591 5.32539815195990
0.680676843711696 5.88508034217191 7.98020625584982
3.08870943172841 6.29906946240791 11.0992834883966
1.27860679863308 8.29533921885482 7.12999657668091
3.85705265520725 9.27420174876566 11.4635849239372
4.51958921675346 8.41126953270933 8.96261864012269
1.87173526438312 8.63033792044159 9.54977173951657
2.95783863170996 5.86301102900530 13.5653936829958
0.577246927117661 6.53417453838644 12.6446203791379
5.73508610542375 0.866813147181116 1.20448323481432
8.16015978577063 1.54905321359039 3.97578570752094
6.65571085856282 3.29564572910775 0.257184920440947
8.39979279834725 4.30439173378928 5.38159026012123
0.386800620824375 3.22846482419279 2.89695365594838
7.47271200274766 3.98951159484599 2.80244385242873
7.96758400145612 0.965871318483432 6.60589053697539
5.62407133775930 1.54648079702753 5.53243775758697
5.71477662427378 0.956220021869055 8.06145727435624
8.28257482935594 1.69813375614912 11.0147621334675
6.78709177902654 3.39458015648530 7.26810653329648
9.24738424267431 4.18206915325571 11.5179312380775
9.55494022692478 3.35929735247882 8.61140590148386
6.82949468410974 4.31443325672951 10.0971113430635
8.06111503837556 0.913003751129507 13.4525185595688
5.58582318791852 1.38784589868243 12.4093903022436
5.72760990795681 5.58632412080463 1.24035681484450
8.01682434417373 6.60537103858891 4.04283042254882
6.60992076721400 8.16082091789546 0.634403191306810
9.11319017360682 9.00014347212801 4.76177988799437
9.13780697147981 8.20019040536693 2.11585253411162
6.78060391284737 9.04805606308838 3.16427877373300
7.87532183717774 6.40376609042827 6.78597025300490
5.61657125211268 6.41345675356785 5.49594370547053
5.63123831429687 5.89436499443550 8.07474646188172
8.12162811817275 6.68281833620991 11.0809735452434
6.13559399186744 8.49243769804997 6.70793941272641
9.31341094628437 8.95785714431356 11.4225711645049
9.09402758604967 8.42816934648904 8.78736111141398
6.95778950430629 9.18292946416739 10.3244457255647
8.04749264280238 5.89318499528110 13.6351355347732
5.35218507031392 6.52209780164328 12.5996808598862
7.25233928085053 9.17205598441166 7.90961710783732
6.80885816104250 8.84920463519793 6.19901573543293
7.98552400432376 1.77979405249063 1.74232946274880
7.74006682715082 4.34813811756665 4.40229813421092
3.55184466941740 0.584964708752891 9.38118164683499
2.25435861287664 6.21807355662188 11.2565833253482
1.15108154000493 7.75795953849492 4.05398112228097
2.47697876033323 8.68840256178848 8.249478280555947E-002
6.74574933545960 1.85632842652539 9.46018244500004
8.81471298661584 3.26825576027843 8.05731026881995
==================================================
Total energy (eV)
--------------------------------------------------
-750.312961373860
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.401051493736533 -1.74161157346916 -1.29935721079834
1.68845354946951 0.238148081118608 4.929008670787766E-002
1.54247234290093 -0.141892666373991 -0.670542022408663
1.27135146484161 0.407385893229111 9.709189548727841E-002
0.588220522449185 -2.43624949260004 -0.869105333111557
-2.44410500066912 4.22175160184853 0.973638264043280
-0.298589291598832 0.293163630393660 -4.37867576498178
-0.980477184869262 0.913776231775845 1.21092197173988
-0.203299331161742 -0.409139387764050 3.51755213684235
-3.80762378073355 2.80156874109391 -1.58074160124728
2.88054268557324 4.06847632683190 -1.38239174555225
0.938349081028704 0.371239162637691 0.165235455777457
-1.36064904362398 0.423156661432642 2.26650082328837
1.87638947441153 -3.27836214275413 1.16146178066311
1.12961113754744 -0.541191640023517 -0.875239329151671
0.710748228268136 3.65805309752699 1.63192072454322
1.69726771792460 -2.13132291191387 1.31171450373588
6.794778806052849E-002 -1.59183994458419 1.42771774713288
0.439989871849308 -1.05601300640284 2.94916085100904
1.93044836212533 0.664409358625640 -1.25511769162950
0.521980948702142 0.305213787394076 -2.43688168199621
1.89736114647807 0.209550701900407 0.518645524404375
2.50512301763081 0.307052010480981 -2.07868402222963
-2.65530428882277 -1.21908532301608 -2.82895367519927
-0.313216951118393 -3.50473124153037 -1.37662528107276
2.01649179524019 3.67107178109768 1.89602544310392
0.191067091566721 -1.79737068834439 -1.77341116597849
1.04417082814028 1.53554452797162 1.93707687098808
0.154757265694123 -0.820919171824273 1.91381281273513
-2.54861575358031 -5.044091624929615E-002 -1.19555496362339
6.05292929678723 1.92203691517265 -1.20195510932827
-9.401318092390193E-002 1.15698491805638 5.447176810976562E-002
0.683557217434631 -1.61366756153077 0.857278857437521
1.10265260767278 -0.339727576110055 0.129218529787559
-1.02091183738912 -3.25653350086981 -1.53603549000061
0.139421651916606 1.08736397632459 1.56253395975652
-5.188846754638784E-002 -0.708179489364827 -0.649404963584760
-1.90087784274010 0.846985861481261 -7.234076281700358E-002
-3.85485168482958 2.15962720378615 0.736945521855061
0.421790679625714 -0.119017259709524 1.20521931915095
0.630774531800632 -0.628562515353705 -3.765826064781370E-002
1.82647819097902 -1.51008367437910 0.893135139775806
-0.743915347362103 -1.03080654007578 -0.345752606873530
-0.622781752974848 2.92847406696855 1.11658201275576
-1.05395969118389 0.175537272762291 0.437871551828360
2.16038371640915 -0.652420374868471 1.17864727074390
-0.357815493983948 1.15406555421807 -0.297648154031536
-1.22277212030791 -0.953202009982547 -0.540403012347349
1.10197937862217 1.28973698664693 -0.749278331888567
1.48743855097661 0.472244017430268 0.970096521744901
0.364424635557746 -2.26834647207391 -1.83288396874745
-0.584977918582599 0.416787140096143 -1.10498993875943
0.247865076951009 1.19217652710749 2.20538191462656
0.848961394262570 -1.70827671559248 -6.242112613751289E-002
-0.351301299813467 -0.546909352002068 -1.73550130727401
-1.71441074565830 -0.992676671340187 0.574628386840620
1.99612813942877 -2.32573586718656 0.180194447424880
7.70680463587476 2.92473692223288 -3.92374480951542
0.331313239701812 -1.44757642350422 -1.07589109167250
-0.293851703860875 -1.64177548427578 -1.53402613411956
1.81937833019677 -1.15333127214102 -0.607589926561638
-2.26545197766053 -0.473021358916434 0.293786797018702
0.849913680924725 -0.181230842171515 -4.084421892212799E-002
-1.32390259096562 -0.659533408347230 -1.49110672911720
0.959548041267003 -0.951160894631596 -0.326158072915538
1.10060920878635 0.464075339410486 0.958819106275530
-0.316529474624855 -1.47132509523619 -0.607638391529908
-1.79697660993411 -1.36136022574471 -4.00016941383815
-4.58392829581377 -0.833436694373163 0.346611322708741
0.319191693344197 -0.141239255670425 -0.761990906918606
0.419562726935122 0.516649096306154 -1.28589662499478
-1.64768574146913 -0.672065292737804 3.276122602883189E-002
-2.00051900407818 -2.27801553630967 2.20950513003711
1.30291845069704 0.450200995271544 0.581051094483850
-1.95783104933303 0.420587808155186 2.48975803677042
-0.791131708711236 2.49432130184790 1.23324455189121
1.68991372262511 0.843827462053068 3.76322486667391
1.26007304361251 8.749656307425800E-002 3.521604556902708E-002
-2.33390533389035 0.407102583721533 5.964499050156254E-002
-1.96817073132034 -0.628067993872277 -0.623359721120098
1.22342685854111 1.89410064986744 -1.07214707886652
0.152828989548309 0.993870611343544 -0.340546158901895
-0.887863226225808 1.87415016032084 1.30237793530338
-2.20743220722160 1.89762409384633 -0.934038380053369
-1.14836869831012 -0.468239833456787 0.298466112864060
0.279463879381396 -0.754765140612598 -0.365461441516077
1.77919226753113 5.660924780432306E-002 -1.51490885136492
-1.25890741943362 -1.75742373891939 -1.60299640657234
0.877467799327616 -1.16906793063864 0.279940475864917
1.60531801246325 0.599099034708044 -0.388500711205571
-4.50182806255256 -3.58054404489418 0.217609859847370
-0.221976783761884 3.64087048197758 1.74132531919958
0.567549568348495 2.544112655596898E-003 2.02231651780287
-1.59069173668480 -1.25775693781630 -0.862356143559342
-1.41903931862099 0.913824374568305 -1.03926622556734
1.36830468840148 6.540409831192069E-002 1.26788606024794
-0.989203311740760 -9.426997373621256E-002 3.16613816347320
2.68440416427249 1.80231743361220 -1.74932195110124
0.904788770348145 0.650896262601618 -0.141060524884271
1.58463977231608 -0.822099626156597 2.34476525001311
-0.359365514909634 -0.618876722195740 -5.822727536009355E-002
-9.25782330307940 -0.563941406371747 1.08545476614266
0.249421508917191 0.474695407773594 -9.722352507813675E-003
-1.21166332075990 0.328773214372264 1.33780238328546
1.14476788558752 1.45901162039047 0.465843176859965
-2.24885616689827 0.175623774002156 -2.09264181789109
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-113.520964493347 -138.101636905948 -88.8997667636920
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.43997244082901 10.1312768567427 10.1485112063734
**************************************************
Configuration num. 12
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.382728946631060
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.83959884310873 -3.326301212547365E-003 -3.920521537316445E-002
-1.259162862004514E-013 9.88086707908459 -3.871001397353303E-003
-1.901745342200186E-016 -1.601033317445411E-014 13.7955117917212
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.58893574877361 1.61481032009094 0.155275029834901
4.08034246430159 0.901663580070364 5.22039581680720
1.35534327606634 4.05473072842722 1.91216484428617
3.79772679596453 3.26507595944961 3.45756745438338
1.53695803517750 1.68440321603810 6.90246642445771
3.92147129242002 1.01828633603096 12.1137557379913
1.03199087424384 4.27186723529451 8.54588051082271
3.49401283745909 3.42924665889660 10.3297831105884
1.52093746135510 6.39275159161384 0.155798918890973
4.08430456260976 5.73613797506524 5.35097686479483
0.691976118545909 9.03327803000358 2.06334512933200
3.44754251863534 8.15681802965626 3.55245140265184
1.50366379036811 6.77931943124977 6.63508632626672
4.02847754890186 5.61108794647772 12.1827183278075
0.718719861575426 9.04456560383156 8.41907655012749
3.33774484547276 9.15543918224202 9.83535896926539
6.46359227701748 1.53959252924099 13.6876511194988
8.91071923509733 0.883942305447111 5.28094231894210
6.19662644963083 4.02966801244268 1.69789846337788
8.48488712217149 2.64274771586111 2.82548944353893
6.50059718519345 1.72279390452767 6.86669435660769
8.96813340037967 0.684843255683135 12.1705561051490
5.90117845118137 4.28063165357845 8.66684256492999
7.98880891780695 3.27398743258390 10.5080553913269
6.41569418101421 6.49847715948379 0.110971265369619
8.66379008175553 6.03018264504200 5.44091890517566
5.77945558475723 9.07709875868677 1.77397412458087
8.17366644245242 8.23055224445171 3.55120845428625
6.26559200244052 6.71530497277528 6.91708351690280
8.90592953175605 5.80465622083149 12.2206457213219
5.96872030335369 9.37413873627487 8.82755881629473
8.32587189538593 8.30547103483118 10.3549317402679
0.822120572113198 0.598013788860615 1.32159938224439
3.42519047584175 1.76071291586416 4.06693495287034
1.79277696206053 3.09154282513779 0.627216803306333
4.08919006694208 4.20953583172648 4.82873878076688
5.00766187248193 3.54655720304811 2.51580864192765
2.61101526596618 4.04413292503367 2.76801865654864
2.97959569616219 1.10624223498102 6.51618814190923
0.464376882207330 1.46350489658054 5.78312822347745
1.00461246246191 0.650234225393852 7.95257692068069
3.38935133218075 1.95255716540591 11.1025415934341
1.61135474118883 3.21014253796986 7.40792208211272
4.08833489481520 4.28286653531168 11.6122211543039
4.48037020857105 3.69260789896868 9.11058024928786
2.07618689178284 4.02037619234457 9.85137173842518
2.96048268870574 0.948070006917057 13.3859147106090
0.380453917500020 1.31545677402993 12.8210736349970
1.00007158565107 5.47742748296685 1.29769282390630
3.49203835313415 6.73028122049701 4.12999618002797
1.59664647368222 8.04273494678210 0.774933363367988
3.82409397033032 9.27339550564263 4.65122143359750
4.39445165049056 8.42519233975001 2.26973803740480
1.78648238457507 8.83844948497132 3.22016433177745
3.00014716129021 6.22646314409575 6.40887051545750
0.352039142348642 6.43345970437917 5.32507196067862
0.945430481066483 5.64074488972969 7.90335704720904
3.08564334463954 6.36849878357320 10.9316497382282
1.24796583272879 8.24519662634092 7.13292862119095
3.78793956725329 9.34958965960011 11.3341804598774
4.61581429666097 8.37755712411946 9.00876027922190
1.82839995116651 8.67599684829309 9.43134412962728
2.98656383011289 5.92348574333007 13.4794850576717
0.615429013962562 6.31683410376533 12.6207311130954
5.89675394450730 0.680811184309050 1.16622708069394
8.27316864053150 1.74172883688111 4.05346275158763
6.57301810665691 3.06663154253848 0.420618349378417
8.32630870729630 4.46729858713529 5.16413055779272
2.930399826466479E-002 3.29619123735559 2.67886751897416
7.35548761907411 3.88316962261679 2.69998028499975
7.83866239402417 1.00902498834664 6.36745016146489
5.49968286583941 1.44031712677134 5.64405650206499
5.68962586320075 0.788811276309077 8.06908985653602
8.48625621265150 1.86020525080280 11.0850793137311
6.30052004562107 3.31731600324985 7.40345251975315
8.99782559625218 4.44419407323279 11.4738890870380
9.54389997629111 3.39712101486299 8.67973544223032
6.92510766631815 4.44648029873493 9.96691904899176
7.90903058328598 1.03890943798855 13.3396967386532
5.38643228393957 1.26653017486091 12.5160444160172
5.92346532644960 5.59104760565696 1.23343387333531
8.00126491771841 6.73783393421241 3.98762476845607
6.27652286327050 8.09566692571324 0.677481384307049
8.78319042365261 9.20268394722395 4.73745044460990
9.10701361250202 8.27388003125669 2.22232942710713
6.81466783684810 8.89068193575429 2.90914630586251
7.79444905778233 6.32724792965261 6.72770780430511
5.46643902456335 6.17970285211347 5.60494683085993
5.92222788071729 5.72331404224690 8.08945441130570
8.38472310780147 6.87862673097466 11.1481402080342
5.98195547087213 8.19167948751818 6.50791052016267
9.11839322538780 9.25035892599631 11.4823584410319
9.21543395872073 8.42699557612586 9.03217495379102
6.83475252952725 9.11303341432466 10.2399665414542
7.80191597263900 6.00176866292839 13.4576080710206
5.41886764279183 6.33994452948475 12.7490550662148
7.42989334880854 8.84380392048165 8.24750081515933
6.50008633957890 8.92887323160494 6.81330837514026
8.09692883083690 2.14764434730069 1.54965426932918
7.98390650600569 4.27336228694660 4.07672008337422
3.44621317936818 0.574609293130938 9.22798062276760
2.41816014996945 6.62922584345577 11.3914111811374
0.979884023096319 9.08714823400501 4.14458393534962
1.42030039704543 8.94700619628077 0.232831048728920
7.26859464306690 2.47836629452103 9.29584761659611
8.62619175845057 3.75502282311982 8.91064890467965
==================================================
Total energy (eV)
--------------------------------------------------
-757.276722832783
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.77158509811488 -3.69993856781669 -1.01316119623769
-3.45698900067055 -1.79424042805160 2.21889917742224
-4.17157341089071 -2.77384172884444 -0.966134452634942
-0.159328067398923 0.404059104457632 4.25346062825009
1.91251053199451 1.16311758794286 0.371751448639974
-0.194545077236928 -6.80131699290756 1.64648221458017
3.44710402135464 -4.12432947176389 0.644103701328080
-1.21691657822998 6.144203251350117E-002 1.18952735221456
1.61012322905751 1.62270350620081 -1.97965294701582
-5.22625828922989 -1.35173439437373 -4.10029544682435
-1.15448410653067 0.485717671805141 -0.290067671792650
-0.410777461534041 2.86894595824981 -1.30793671653206
-2.47444582050595 -3.90876107414895 -0.177834404715584
-1.57624086250976 10.4193065464610 3.17306863308081
-1.118007053291070E-002 0.343542628289734 -0.588560573198870
0.569466325596745 -0.401678732879666 -2.63827411153867
-0.917659909255383 -0.720467048215701 1.93920939390776
1.40513555070905 -1.30725611819579 -4.04862800496006
0.450441316340718 2.03988367983747 -3.84245653738006
-1.96040800384847 0.177896116751668 -3.15180176051991
-2.28816374876887 1.36925852659955 2.42702503675264
-2.84246405339277 5.88019265840166 0.706492666275444
1.04460443548545 -2.00415366426437 0.369130387142953
0.329926834665780 -0.523062587899077 0.284537111331100
-0.391378644367644 5.53344020628600 1.14503719375243
-1.80263954209018 -1.33367096688893 -3.81990538220836
-0.488665809493700 0.105275650309978 -0.581448015982075
-1.21281440939350 2.46756265676893 -0.618562324805779
0.479521985776260 -1.62761532442384 -1.73401857086956
-0.506081889887714 2.35278154640603 0.861670514330321
2.76434423632305 -5.68907911319669 1.96410314023638
-1.24533401796935 0.921507694963191 2.48629411422383
1.02872232116736 0.486680316628791 -0.244171592925797
0.117750009265891 3.18004180681892 -3.31600689461052
-0.304021954337302 1.23462678902658 0.223762542634891
-0.546968522914132 -0.875031716663628 -0.268909306199829
-2.38414167986074 -2.03888210876337 0.467134803895952
0.762524391457701 0.466324412045388 1.58540895782866
2.20354357863900 -0.172468397414081 -1.51414467736384
-0.979028134627218 0.392521156891508 -2.50785759552607
-2.05431038852976 -0.404371842670462 3.01660391518089
-2.34059152013134 6.00506948266969 -5.69114914668627
0.898534857521886 6.669095439770308E-002 -0.405404293281185
1.28909580334702 -8.15627954360186 -2.44164487842815
-8.339882464312325E-003 -0.529084025960391 2.123291663544141E-002
-1.32917389220831 -4.371468509870496E-002 -0.468710707321946
-0.777378656570877 0.224345285175124 1.55099724099373
5.46978721012105 1.88655694597529 1.58057094327266
-1.41340323370310 -0.341848880429145 2.00564535884362
2.118404426999059E-002 -2.35258165623951 -0.154510897701764
-1.07327237466584 0.996176871324468 -0.361998905407816
1.16281923619474 0.541948552939543 1.45402070620731
-1.19629255738361 0.397131167082994 -0.142002805647046
2.58016946276702 -1.70579620735547 1.85757294471740
-1.28710014303891 0.168161990687878 1.88313806075792
3.64515153088250 0.935547969795555 2.62148965412348
8.874258740338832E-002 5.05570291880611 -2.17289584225159
8.93942046002924 -2.52700629405161 -3.62567255786350
-0.267455422332990 -0.585721347613732 -1.66401439900475
0.279767162148877 1.29921485300253 2.98923780037445
9.887655848434058E-002 1.07848459645408 0.234566251850537
2.88352072944681 -1.16075399801769 3.70956100160832
0.810612634335258 -0.460319142257709 -3.844243011765377E-002
-1.29469879241073 -7.178079965974500E-002 0.232214345268125
-0.878903293789112 0.652310031413544 0.370869190054393
-0.207970811646616 -0.796011060969687 1.59985760953864
-1.10550853780224 1.04765304472735 -0.837760295354775
-0.600417785457062 -1.43646387799349 -3.32552721277059
5.22957030859734 2.89027650696623 -0.918676249365560
3.62096619476230 0.258348583506686 3.25655779956172
-2.18010159933771 0.726726938610515 4.22026181523299
0.526495468842170 0.256602563906923 -0.853617746077735
0.427474661082427 3.93838134708528 -1.85876843815524
-0.183663912370950 8.293828809795336E-003 6.030647668776269E-002
1.14340381465353 -1.96957306208859 -1.13220865679478
-1.09693778547128 -3.92015993911475 -1.47590435856027
-3.34874910924803 2.668854249144580E-002 1.68007770443978
-0.355668702365368 0.724856510158982 0.711821572348508
-0.138784335341744 -1.51619357483323 -3.388343364582078E-002
2.75166412266289 0.952302393775473 0.112755903616594
-1.02416532342101 -4.03164062723798 4.06377292002510
0.162317150483090 -1.47556687350899 2.22706378623458
1.47894943548324 -3.70644430308709 -3.97789755085891
-0.246638058085494 -0.177256936292894 0.755758504032302
1.65175363600681 -8.600425242839743E-002 -1.34443547812747
1.97553652977770 0.143920714979105 3.82463630239975
1.91797349994794 1.13987003859427 1.16283456061438
5.10576307280436 0.368174345925523 1.31876889611148
-1.68106122434852 1.98245079282290 1.08933687937443
-0.902750936162091 1.72227162636095 -2.28864155463825
-1.43443203792137 2.38107261344062 -0.609630663115408
0.396161746501976 -4.41441763400398 -2.04441282004289
2.980140689181366E-002 4.362150651913033E-002 -1.00279569799112
0.831760676237421 -0.516113916177767 1.13455578369682
4.71595846730667 -1.18727702523175 -1.40020800052390
-3.73931129500399 -1.22344602515703 -4.57908669688970
-2.27439043657826 0.413885378452520 -0.802812444612564
1.05330234579486 0.476687791397927 0.229772990109633
0.465711701670819 -1.38446677050611 -0.191577154733024
0.548738566567240 1.51295142392526 3.75795423497588
-0.159666104689026 0.650212524053689 -0.387678348982452
-7.96286515456396 3.32353597059084 4.42214140919308
-6.907056171477483E-002 0.641125357382235 -8.976895488827889E-002
0.789142222983069 -1.56700368613993 -0.828722530908013
1.07684491267717 -0.239068209170511 0.669532816298946
1.12491532532111 0.221137810649119 -1.92868880279226
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
74.7565046000458 43.1297079948780 76.3664029462465
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.58514752266162 -11.8446427541159 1.92413805505301
**************************************************
Configuration num. 13
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.348719752604493
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.82781445342386 -1.968078387837162E-003 -4.319729895961308E-002
-1.422919789552820E-013 9.87617451147773 -3.440960242091306E-003
-1.827589455676715E-016 -9.575164367367316E-015 13.7902232715097
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.59287040173538 1.54068923254064 0.124665870079818
4.05175259598063 0.894804392316199 5.24674720317938
1.33867284785920 4.01986291438991 1.88487549408343
3.82229950656443 3.26717591681386 3.47679823833537
1.54250838236942 1.65434583555734 6.88445725921499
3.90112231669500 1.03259624910653 12.1140272500988
1.05567998016358 4.21750649035177 8.54982525252930
3.48437302620500 3.45563308795345 10.3448186949746
1.50368119369048 6.39651883385154 0.176107235400701
4.02471234015825 5.75359953700053 5.34315128051497
0.721742525794923 9.05287174045608 2.04877811751158
3.45860755224996 8.16992315572102 3.54307319980032
1.46897696707993 6.74535304835166 6.66226885503917
4.04150479065884 5.63667828963545 12.1749283203056
0.724577331985392 9.01591503694976 8.37287061180405
3.35319759232266 9.18978434753522 9.83379395420543
6.43774559711254 1.47809504451576 13.7106251514008
8.91339750635413 0.877005622348005 5.27861889103884
6.19139193088701 4.00983971395824 1.69995436097346
8.48654790124633 2.66064505533642 2.80570264860200
6.47457754026041 1.72890259687769 6.84341955444945
8.93461176507526 0.718032841841299 12.1999003514025
5.91328607507968 4.25094035184017 8.64761805914253
7.96330820477720 3.25014510544655 10.4988975147578
6.40437338821154 6.49355051318297 0.130335370987428
8.64787350262807 6.06685628768732 5.40572476681865
5.78377978657132 9.03022186251758 1.74230841450441
8.15840407110604 8.26116067446435 3.53035870087302
6.24317204023912 6.67240026785304 6.92031735838518
8.87800249010355 5.82192565243036 12.2081523780392
6.02577218829782 9.36426606027735 8.83305476742463
8.33302010820144 8.35721185104055 10.3713699880539
0.816980276238084 0.556358868387351 1.30631992012500
3.43617755791277 1.76039717247809 4.03667139695867
1.78080007010527 3.07593265565270 0.641027255501768
4.04896514607835 4.20515601612486 4.81396257996751
4.95413843361945 3.51682727577204 2.48590707741792
2.59970227379461 4.05513906847483 2.79613090592044
2.96660423361088 1.10749464463668 6.48315160397752
0.459767130598676 1.43312872076573 5.79701209214774
1.00540349714489 0.639959150329296 7.99395454671008
3.41083366829866 1.99609370031041 11.0592868886542
1.56723780677067 3.18039610976722 7.38568851638920
4.05340811237025 4.28678468579725 11.5954619722713
4.47277760237285 3.71358829967497 9.10065518732992
2.09706860025752 3.98208368933724 9.85235865789341
2.96080564407778 0.947099643851411 13.4019923092635
0.404727401832638 1.31592654571649 12.8316471116949
1.04872673353645 5.48535008148698 1.31886703039653
3.52637235495219 6.70879677966742 4.14343436727865
1.54836740445106 8.02509953217086 0.795479705461494
3.76883843483933 9.29320884437772 4.68217924702880
4.40643423834863 8.41418486819341 2.30643401172251
1.83921958458863 8.82076562455843 3.23498732983155
2.96494011755883 6.22008725805373 6.37879698695220
0.372950441387095 6.43647563145851 5.32169354883312
0.948563244117142 5.65752955745174 7.85625208918905
3.08685187736756 6.39483240447911 10.8724287667770
1.25348373127761 8.22221416135640 7.12781150047372
3.78997169573422 9.39587990343219 11.3640213538203
4.65067497861509 8.39209012679619 9.01137879674513
1.85084808129693 8.63831926810670 9.46221047696856
3.02628708056983 5.92919897319277 13.4750949697231
0.595720072966853 6.25626430241483 12.5710665546384
5.89244857379917 0.679064055775616 1.15084647238433
8.30010009199566 1.74667882099430 4.07011593256337
6.53480682970343 3.07207289143948 0.487262272542626
8.30992359498300 4.47127914844622 5.10725791602223
4.589965036707229E-003 3.34585225677759 2.63473099922508
7.34899844170004 3.86340398207653 2.72667615594854
7.76789991354173 1.02426486764847 6.41544107697528
5.48817398788582 1.44953757411923 5.62955204739072
5.68511914433109 0.812458122686514 8.09983148224664
8.53060920010183 1.89174756705975 11.0932292172805
6.24199167312247 3.31562637829514 7.40321353989481
8.93409728130671 4.44186971003722 11.4539030578499
9.50660908005173 3.36599327791251 8.72062475146409
6.94397544947336 4.48808925649622 9.94301759627855
7.88243325254691 1.02370819751538 13.3213282091456
5.40864694043324 1.23758299828100 12.5406343807636
5.93581129727914 5.58467359622606 1.28946962890750
7.95817355889455 6.74134351465022 4.02139032760122
6.25163785533441 8.07133694362980 0.633183253708537
8.73002153869735 9.24197562978149 4.74374880976397
9.11948547146400 8.27048384496285 2.23874043845836
6.83875959562004 8.88522789548165 2.91948700588651
7.81613420959391 6.33072717974500 6.75433193022071
5.49382625821525 6.13790315932564 5.60457867649318
5.95110646694174 5.70046834582811 8.09787438184275
8.42450613621224 6.94545378108992 11.1138179400484
5.95357149793398 8.19122727542802 6.47385039664914
9.08661317353443 9.25283311221265 11.4656635149943
9.25404650999598 8.43986295476366 9.06947016555105
6.83432426343594 9.10764499841160 10.2541258411970
7.79006454059324 5.98082207180932 13.4550854624089
5.43083607472111 6.29132552021983 12.7123010334758
7.25087261339744 8.83827512954134 8.13232057611096
6.24665601784650 8.88852803815868 7.15259820720336
8.20353636226704 2.22161697543707 1.39140833331870
8.02871004090449 4.12238316196621 3.75175758815711
3.53629258960581 0.658366750333670 9.23730084376929
2.32779290903523 6.88916175653499 11.5761572923911
1.14150953547216 9.38948582037624 4.05965105467682
1.50050136973529 8.68639462691136 5.837121656895616E-002
7.58826676308955 2.88026456103643 9.09852439541762
8.61310931338079 3.77165839084094 8.70387906618660
==================================================
Total energy (eV)
--------------------------------------------------
-759.196472269377
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.17486013034939 -0.389647217160232 1.29569822329075
-2.63080274770755 -0.548142012679131 0.694404951414081
-1.88228401246555 -1.85757789548646 0.687102368681488
-2.68263554065371 0.495633836899183 4.15474785504619
1.07679682769830 1.08925318522285 1.77230793429710
0.750857682610379 -4.91146700081419 0.457957867630414
1.82850829723507 -1.44388900277069 -0.629049443714576
0.621542325436266 -2.530072792670979E-003 -0.252460674097383
2.34048062107394 0.468752659802574 -4.02021381510531
-0.199771253297301 -1.94282395427720 -3.39737143897819
-1.28791367005635 -0.776955802185825 1.90444810104767
-1.02865700686371 1.19679771713455 1.09818274900142
-2.15834362092195 -4.07647105852348 -1.10893000022514
-2.54696935185187 8.67099483152208 1.34133045702752
1.28871051794668 0.234777035032210 2.30353762626128
0.740002181948198 -0.428837885939951 -2.69533135072781
8.276962545503773E-002 2.38932389168972 1.38871484860943
-1.40033177576707 -0.798132729974281 -1.65869288662796
-1.33901928677108 2.66777625079937 -1.91156323043608
-1.53498408835764 -3.19868979704968 -3.13650633835166
-3.66861139697912 2.12131832353411 3.46889159310843
-0.928571105213106 3.55637284504598 -1.63103560444871
0.456974132912069 -0.903491612020253 1.73483722936573
1.20333708902185 2.24648769613938 -0.504294759853740
-0.955348572950818 3.53560970872335 0.160467283505345
-1.98278172982713 -3.52669707428393 -2.81651362019896
0.109750045995342 1.18267678077065 1.34303326160597
4.916773854835740E-002 0.409212075709419 1.43227065230058
1.32598688344025 9.558700527444358E-002 -2.65972084007550
-1.19564940599741 1.51240235640061 -0.850329929317650
0.134362768437874 -3.57234984299000 2.80599582681712
-1.27312738997302 0.101411765289830 0.926374358539872
1.30092186676205 1.85551191850340 -1.10343293599056
0.479150140088299 2.26766674008430 -2.30418245853081
-0.349134054390855 -1.23055416315722 -1.12516364878056
-0.189576632151868 -9.285582783389208E-002 0.636809587326256
0.352288281346091 -1.27602369861792 -1.09397186159148
-0.285218487750981 4.427449738042583E-002 0.771809103888695
2.14888123384731 -0.257899050146570 -0.747617545742037
-0.730533693536196 0.438999599336554 -2.35199204572801
-1.41379474720708 0.605171212007970 1.82680945733256
-1.53083606277699 3.27309110010759 -3.10686413288554
1.35731608195609 5.549298981724489E-002 -0.510792318834013
1.43057227897180 -6.07563153111698 -0.882314812303319
-0.357592170392444 -0.644829552504628 0.551554635231131
-3.16706770093474 0.625831510357588 -1.32400143215094
0.557312180049394 -0.234470825022772 0.857731286740616
3.80103371773613 1.22533135410710 0.446547677825257
-1.73073284187713 -0.737566064812260 2.29337815755867
-0.433733113345549 0.275278054907728 -2.01442778821792
-0.402284741311804 -0.514605834780844 -0.105516249020184
1.15164003291306 -0.758328829263539 0.734031092359759
4.691717316209619E-002 0.741666453861862 -1.44927076709666
1.71093247101620 -1.77768779972580 0.281611071585683
-1.84602689173326 0.522840255091416 2.80836406574500
3.13241740399684 1.11564880685777 2.49783092176860
2.301913583248831E-002 1.12973312965578 0.229179138562294
-1.07248746823296 2.12014571217977 4.47000402830527
-4.505283024529691E-003 -0.425844122035202 -2.22346914018903
-4.750053234219904E-002 0.659841194771892 1.95397939731894
-0.124176261866963 1.25833477529498 0.501038657659100
1.96675365149526 -0.186565042123301 2.06791981834928
-0.846545355901508 0.224699392203134 0.715790973905370
0.530827676856362 0.449787485099798 2.09339271203416
-1.47107286221012 -1.57194674787993 2.46058015689669
-0.442372612997523 0.500197426562499 -0.404202838179486
-0.525168350132567 -1.52745205009974 -2.91631413463515
0.277029459292978 -0.612759353132702 -2.56193885289417
5.26159629912321 2.91049638893594 -0.669755026712895
2.94324055915981 0.324746464312514 2.93565003964851
2.54572318247638 -0.410522408847164 1.04838149016200
-0.391243133509396 3.761244905675527E-002 -1.19208936602593
0.727988570340267 3.14319706605357 -1.41091515715419
-0.558373801860785 -0.752930614483778 4.948701794749061E-002
1.57908054234892 -2.85042657105363 -2.13807313038274
-1.00986407665481 -3.02120565030384 -0.852149918078988
-0.318153506668148 1.11879921540922 1.30666058024096
-1.22156257074244 0.354335693828912 1.27616549455690
-0.592189217377144 -1.21393968574657 0.996502074852930
0.396133649205720 0.729170164743499 -1.14528668133075
-0.643042848574299 -2.95540045803909 3.03306703749928
0.223765511857386 0.808281358885089 0.735429981824958
1.44305830448668 -3.05737132575264 -3.63211816252991
-0.142691673065007 -1.44355144082750 0.219028587676741
2.18183701464600 5.024450622274476E-002 -1.66749400151387
-0.757380971484559 0.974631427749354 1.26690338006394
1.49271311456511 1.29681043920491 0.636351204254271
1.41929286940240 -0.974253664583164 0.218173010063888
-1.91975017984551 2.03130944383423 1.36727811374125
-0.916162855020056 -0.270105643761298 -0.818040697817002
-0.498891019334003 2.16196672492934 1.10196324856616
1.06429346041145 -0.826081804493120 0.580159959202667
-0.845074888823953 0.102477888954177 -1.47338380061833
0.976481728104290 -0.247412442446997 0.641215237007755
4.17764182003647 -0.774142156039900 -1.15324764597251
-1.94768485323459 -0.611399414760605 -2.87115612840367
-0.496354526554485 5.980810101906154E-002 -0.265490769209531
0.419864527754119 -1.26620658831756 -2.31678907593846
0.450537656222620 -0.988129870961204 1.35164856271842
-0.686353059553641 3.36703965933553 4.33059560932365
-0.476018262656872 -0.233293099823779 -0.127500232394527
2.57110800924728 -1.67442246140568 -3.28714085602056
-0.633559090118805 0.877390830769830 -1.873472805085563E-002
0.376923078732668 0.298579968093300 -1.15085032241936
4.642199623462223E-003 -2.41683991588112 0.403966531219241
0.393604540556835 0.230916443962920 -1.00041026529774
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
76.8263154911242 40.7973385086863 74.7189822441990
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-7.92952875043463 -5.65864706766205 -2.19463306125147
**************************************************
Configuration num. 14
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.329780491439932
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.78333252304259 -7.269545328333460E-003 -5.167706904589549E-002
-1.783286976479222E-013 9.86899442766318 2.366949625461059E-003
-4.829017382954874E-016 -2.527888598304647E-014 13.7763618627440
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.48611872013006 1.41635939278484 0.155920902214265
3.97249452779744 0.934495519587706 5.25573289555257
1.35856110868728 3.89685435636610 1.77257961082934
3.76180142076749 3.35981153011279 3.56742490210058
1.53735261164540 1.58960365679969 6.90922838675675
3.88262847283624 1.05882064329070 12.1341789086709
1.07647528563624 4.14399440465407 8.49866677953772
3.48900383674500 3.53414009108397 10.3564441518199
1.52949762843256 6.46981813753092 7.523696360589878E-002
3.97923308198989 5.78044165876983 5.22766554799908
0.942318240493807 8.94208577321462 2.12284119486047
3.50758464304482 8.28956517541218 3.68708506639533
1.36839563754645 6.54517193118878 6.62892071363300
3.88447530305600 5.84632539316705 12.1405452312117
0.865903551932996 8.96227431523748 8.42272714503353
3.48731280534583 9.30592464806048 9.84069179977864
6.35536046105408 1.44711633433443 8.073277385614937E-002
8.78443067664262 0.828223490986659 5.24409424737424
6.12425403542819 3.95323653628287 1.73476867605501
8.49242487695094 2.61155992794278 2.69376675151305
6.28703617336506 1.71956435263952 6.93305920763679
8.88077157688097 0.887470545326053 12.2140650439456
5.90343998344050 4.12109470637443 8.66965268894809
7.93412087035828 3.19554550357511 10.3305377237811
6.36620474864054 6.48223194865740 0.105403584233390
8.54309799550567 5.98053011936006 5.25247430511294
5.82377350452310 8.89190718157122 1.68143399854561
8.07355110300836 8.26634659735967 3.53129358841440
6.27585500231404 6.60428063669479 6.84335870109311
8.71870787040761 5.85080602153615 12.0623256678249
6.22528599713289 9.28497440858298 8.98044680235347
8.28645945534161 8.46943899646938 10.3863443876363
0.842260959459339 0.494837235940641 1.27452484693700
3.56013233109734 1.83731840284182 4.00569385308090
1.82513078250436 2.87090163549128 0.567944246608947
3.97178032822559 4.23287544179145 4.88678403519621
4.84466223310090 3.31748347869154 2.35569211946792
2.57905874065397 4.00259721798301 2.77031831110028
2.97331838619036 1.17000787280699 6.55266210156336
0.420720282256131 1.37270982114410 5.65736034134088
0.880059133290733 0.759371542734372 8.15766742280856
3.36800072319998 2.05127907017652 10.9581154269655
1.51608783407030 3.09303716418412 7.30075465393318
3.98478456934302 4.28910447310871 11.7205485954171
4.47083515154127 3.76202615180509 9.10028090319209
2.08099175033734 3.91650648204349 9.74323286891466
2.99722749756007 0.895128048861442 13.4679494333534
0.450308822459475 1.35044616691522 12.7145710717464
1.12440589660637 5.44105062646666 1.37954925645175
3.66217333609309 6.70872130744964 3.91323440996152
1.37252165300165 7.95443374621533 0.792647753753202
3.75555091898856 9.20993700400271 4.86586765728573
4.41008715426810 8.43086340797877 2.29484569062931
2.03893032287356 8.67760175320578 3.18679027898805
2.87344424371156 6.25801801640524 6.32840899561266
0.393942329223644 6.44774092279408 5.35785941426523
0.862897613211046 5.53442733249029 7.90932609866866
3.26240022938563 6.66810345677414 10.8979094877461
1.28650949804577 8.13862528260669 7.10297363343592
3.73425330347890 9.42689988673807 11.4017063270124
4.74497363532377 8.49506496329764 9.16335382279466
2.08976072471113 8.41308401344019 9.62402340888093
2.99906249270938 5.94090225474722 13.5295047656263
0.543085313977545 6.12786595757641 12.6116957104139
5.84679707486064 0.607180241288553 1.37014754254969
8.37180905273165 1.81978555647368 4.03557696447097
6.45178885363953 3.01873382807247 0.406647953868045
8.27723195866307 4.50362691878100 4.98081312030870
1.372587358926466E-002 3.51902344953905 2.61789989645866
7.41431793337549 3.89767077875028 2.86914700534482
7.81844129248456 1.00804859444022 6.59088186226461
5.46642103673604 1.40870054391992 5.52052135088398
5.65476427705523 0.959824979027687 8.26968985619197
8.69296960864151 1.98598448574058 11.1205975219927
6.13852435592591 3.36116815974773 7.23500425619651
8.65880485888695 4.31229955283793 11.3786366782968
9.48013247901561 3.42590957549971 8.80274122089576
6.92479249687824 4.56009860387367 9.89806653014504
7.79945346975230 0.895410931751123 13.4857486551808
5.44031918348024 1.23071813863591 12.4680163400420
5.93435238747920 5.60872336496391 1.52360269532211
7.81138781338990 6.85872168830099 4.06323862734356
6.27996740060339 8.12670290049977 0.319602648222198
8.52871547900238 9.18679810642241 4.69445146971564
9.24322521227664 8.20282944741242 2.32363978914095
6.69253239919183 8.79842622577248 2.93265610700890
7.91450149094345 6.48950363986981 6.76032704263830
5.53767920607100 6.04096366679624 5.51927533298602
5.81744663398527 5.70332289722143 8.14528666754744
8.45209692082716 6.95401915090237 11.0019722383297
6.01991593390436 8.17590657841433 6.37822595558156
9.01806633541171 9.31243686030862 11.6444151905688
9.29322928222268 8.51611171058121 9.03587662005945
6.78778420468803 9.05531956954418 10.4814779833442
7.85842301679993 5.96301108125480 13.4840557884016
5.51471611905767 6.16919778301399 12.5060812944209
7.10088318202425 8.84217078302955 8.15578066827464
5.50104846833332 8.79272363017476 6.91873274809344
8.13306194608563 1.51369222681733 1.82859280555440
7.62948645788291 4.27912407738671 4.07517468674869
3.04352383319365 0.623820818829054 9.28358359075475
2.68240636416979 7.31167704495479 10.7761491407396
0.292105932444338 0.945583752242957 3.34793893853485
1.43487979972157 8.41939779024045 12.8131676040629
6.98649998191703 2.30365798387692 9.60212570523886
8.74655412150875 3.43982245415543 8.28648642874507
==================================================
Total energy (eV)
--------------------------------------------------
-765.399167407832
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.26863183698079 -2.36556036364526 -1.72573600690738
-1.66030601979572 -1.06128465294298 1.065241847364767E-002
-0.681830171908303 1.30283484328811 -0.210583617740292
0.224946001144235 -0.353019398586980 -1.07021491580862
-4.37947308090953 -0.907664199472326 -0.587835926595994
-0.556845359913706 -1.91453205876682 -0.551646220049217
2.75465852216381 -3.30488074068496 -5.358396997959259E-002
0.442909117702159 0.192807847849784 1.27649518057132
-2.12576249825512 -1.02680001136311 2.68977563313712
0.412671470464033 1.75627148969009 -0.975187894266858
-3.02893849993798 -0.438325046376912 -2.42005282429344
0.617014807786975 -2.62009578935657 -5.41076734494575
-2.13850289099000 0.985997821688188 1.77386615511277
1.34655489386834 0.917371464916058 0.674872024545800
3.29843770688455 0.539989398910042 1.82067323213356
-1.39542167933572 -2.30104102058994 -1.00063704455570
-0.856871300072352 -0.868948986185430 -0.987434127389928
-2.08811434406934 -9.573460943799057E-002 -0.674552959044313
1.78759411413248 1.94596512019777 -0.231165439328836
0.115512052880421 0.222630128163703 2.345708485174014E-003
1.50195250472856 -0.565837580686166 -0.683275361906625
-4.19954448726840 -0.446553294955425 0.994558477002472
2.05892346084044 4.15686665680833 -1.03693637602859
1.06721594031840 2.93417227681365 1.84944203595461
-0.449546827394350 -0.683513058882036 -0.172854570564168
0.682936716114457 3.44519416587278 1.19352323501178
-2.44623728967104 0.571281068579548 -1.38531509438668
1.36980190330669 1.46703565215153 -3.38073491801487
0.523456622199809 -0.755983918921635 0.312753054768691
1.72036488084118 -3.17353649610864 1.56102473033203
-6.96716567871309 2.84068277133759 1.97448579216632
4.30684159259513 -1.11473478879477 2.87182717827889
0.134637931120062 -0.940749187222088 1.43818912147826
-0.948300761920029 -0.622650858482967 -0.405972961351895
-0.661040511485918 3.21842711347474 1.51721601721603
-0.151541029694564 -1.07677175202836 0.356190585815335
-0.440084728802205 -0.521094976616805 1.31603263427549
-0.835674863999760 8.209848361473429E-002 0.760476210157170
3.51470920231266 -1.20880951063521 -1.49922520447291
3.47565512053275 0.106843894566891 1.74429258020532
0.232213170277498 -2.36505204385835 0.463094533652390
9.095178531189099E-002 -0.451882066763987 0.304463195494504
0.596010850314347 2.87392871205731 0.386655580231815
-0.377654216504007 -5.441234264333655E-002 -0.867924345455168
-2.43047843100251 -1.56313881216962 1.26075179568284
-1.94619278689054 0.923898168835674 -0.354676330031206
-0.684340402015048 0.291624315485420 0.179647733365329
5.66719813995803 1.53782814136252 2.38319979695774
-0.194769296354484 0.866459338391728 -1.82973943027695
-0.434127080889752 -0.802392598608306 0.918833256534677
0.672361888318308 -0.466576005665559 -1.25277547220195
1.66292272036285 3.42598097428565 3.72013882726105
-1.13238031316087 0.382059777941957 3.645072569888212E-002
-0.298379485427294 0.122711624648145 1.12781144561868
2.14151292748020 -1.02406714899731 -0.101469695992006
-1.13508505387893 -0.956365466330435 -9.037022503647731E-002
0.219013523192838 4.08310057083278 -2.06217725174885
5.44991354335878 -6.12127198876031 1.55523360643435
-0.338890607532579 -0.535781844521502 -0.214267772937134
0.603641220088951 1.01667688904533 1.68084432886522
1.22340883257773 0.961026768525158 -1.13089012893852
-1.65368475203163 1.43565139444270 -1.90762597069666
1.65786042543796 0.475798130640113 -1.05929560319577
-1.07572449050924 -7.578877381874204E-002 -0.489232173613611
-0.639022906714964 1.15843929737588 -1.00849466848994
-1.34730330402930 -0.495216002806940 2.35702656201526
-5.375010154793703E-002 1.85258473780525 0.840942170665267
-1.20649960662552 -3.13947345910555 -0.842819629176251
1.53727442384783 -0.501214886871038 -1.02984799200026
-2.11474979201146 -1.02947474866889 -2.51352327477905
-1.68055487119912 1.46159003541587 0.464793299443501
1.12911677148968 -4.736314041143976E-003 1.74086596870320
1.39951135760614 -1.77421304603683 0.387887481176111
-2.10859019603026 0.734616965963569 -2.50749256184711
1.41390546309427 -2.17967505383243 -0.124647525394402
0.726667575333600 1.80432981121643 1.58594694400420
-0.442249814049673 -1.11776133009181 5.07982541219585
0.226931289596733 -2.83739195006384 -0.885424033292396
1.51465600814461 -0.248649147664546 -1.53199879450309
0.889707645198505 0.787589351171145 1.19187690118196
0.457074777334358 -0.296525137650215 -2.08972883827051
8.719780235251387E-002 -3.63989171312203 1.54614126234624
-3.027908251234157E-002 -1.35617845901226 0.530648679956889
1.31244469921136 2.06528820643515 2.76977143516451
0.238831620919157 1.16604801230439 0.923124613918462
2.67558473994186 -0.289499198972360 2.52242119734095
0.426191038664215 -0.621182956564003 -1.37149684625587
-0.321448346389481 -1.08959790734592 0.252601206543780
-0.388589884166019 1.76455308729807 -1.42400793470939
-1.37554056499141 2.14242673279640 -2.49947263174825
-0.476215414980267 0.711132691544192 1.24361858871093
-0.270293991085514 -2.54121504182312 -2.07595488230325
-3.13375167430996 -0.151507200334795 1.63401514701780
0.379657867283976 0.626798636390909 -0.510402965775333
0.458984262982198 0.133481462427985 -0.674360576601437
-1.79031198841512 0.135524245365617 0.517397934349947
3.61452522074617 -1.85712631689432 -3.14672241411365
-0.309373673698023 -0.211008191993880 -0.364877233628951
8.790310353414366E-002 0.427089733593196 -0.952079044567155
1.34713769545924 0.599305337397339 1.65305554623847
0.255846522184581 1.62662886814648 -1.13919946541540
-4.94496697721196 4.77756657019320 -0.789271868029392
0.462798738603135 -0.771278208612113 -0.246678957205593
2.260596282024287E-003 -8.946959646688872E-002 0.532422828160015
0.237654709905293 -0.342876976065178 -0.458406627832121
-3.35379659369535 0.309893306248006 -3.92416482324977
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
57.8340071848656 31.5566864313601 17.6628424418017
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.05328679512457 4.26072358776663 28.3848887467084
**************************************************
Configuration num. 15
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.329780491439932
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.77171260421090 -1.455478899148604E-002 -5.998324053267028E-002
-3.262567145947538E-013 9.87840957032640 9.702586753020704E-004
-9.205391586031101E-016 -1.055266441431077E-014 13.7674033508632
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.55667129045897 1.32033574254461 0.141332272155960
3.99934292224185 0.877208640237632 5.21111968097095
1.40367551493465 3.93252914446036 1.71915200264232
3.77941255789286 3.41765624170739 3.60167969545466
1.35993546688305 1.59194151831686 6.98560361342042
3.88230512894873 1.00331968463599 12.1681618585293
1.05386087751105 4.06270476537005 8.52394807047262
3.40223662933000 3.55805136803160 10.4528185092904
1.46022818858870 6.50797863043396 2.691519099038983E-002
3.92019949891361 5.79755783515989 5.15682683891382
0.990011380670597 8.91048106141485 2.05406867329968
3.66229024118149 8.21548097524931 3.64716182456043
1.25241642187704 6.53071538772483 6.75334546645916
3.92296637869291 5.92412789102078 12.1039137118363
0.962843943006495 8.96333833373404 8.51894982567761
3.41773740553065 9.33804137321443 9.78556377423502
6.32626905624728 1.50398587438517 6.890052657900503E-002
8.66184829618038 0.837816665049718 5.25490149470476
6.14834652776818 4.03861263533411 1.66584420522920
8.48733590945239 2.45032657687532 2.61528654126013
6.29841633381112 1.67199814533581 6.98933736114659
8.86174881612649 0.930432504006028 12.2434851195686
5.89354217094761 4.23741005447904 8.66615719414007
7.85806686573580 3.26502415241907 10.3538494036754
6.39678620823188 6.42804969889887 3.361223263342549E-003
8.55400685447160 5.99560235590899 5.20845890458953
5.70247158859816 8.94734415666109 1.58951503279825
8.14320391262713 8.30411626599010 3.46387616802716
6.38693763927353 6.53058885177890 6.75491530085978
8.74137280009615 5.85263477561949 12.0056248330817
6.32636631527873 9.27172903607482 9.06139383224181
8.38105881009075 8.47239571901183 10.3851503986883
0.900706062511307 0.470025754648218 1.43095842840323
3.40006209329568 1.81008214191677 3.93854283648205
1.84901497795391 2.94833070113670 0.474704620328189
3.96298445516625 4.14083828730827 5.04022940439907
4.87772301191803 3.33490765952522 2.46675647376397
2.45420685323923 3.98491498872961 2.90984081895417
2.96384680522906 1.21273933247916 6.46589762378937
0.448966411590638 1.29814599951731 5.69625037335949
0.837669048669666 0.734836376674210 8.33118916714687
3.24478768847034 2.05077951667502 10.9961709772789
1.51356618504240 3.20139292862405 7.23701527288104
3.81918651952121 4.34113226383820 11.6723102083949
4.43679103197498 3.61911174507075 9.19209816017067
2.01158911403125 3.99983569982103 9.81178792798420
2.99154391690175 0.842451605305393 13.5249523019171
0.510288252867214 1.41224435970419 12.6734697011829
1.24715493726762 5.33619434275356 1.13541383904921
3.60940990756116 6.67982855010690 3.83962418296131
1.36623594890406 7.89597892823007 0.819583742541548
3.98860294068328 9.10643483493532 5.06980683321946
4.29101454018028 8.61215905322881 2.16247161112204
2.26282178499048 8.64971339902904 3.17503004104059
2.81569776248229 6.25288892521625 6.18077188692254
0.390931912023722 6.30038118385235 5.34276138017684
0.902220470308993 5.63639021109812 8.03374397943333
3.56176466922584 6.89007684902578 10.7733306884100
1.20737145679549 8.11475110723830 7.10006618841504
3.72551331607962 9.48823542457936 11.4791560822653
4.79073483032598 8.65042416551175 9.25212134593632
2.08704256474662 8.37343535088200 9.65148613874039
2.94725457595986 6.07910753210179 13.3747718900162
0.449415907763197 6.14727231366900 12.6815995367059
5.89895497864354 0.753044333636313 1.51466939423516
8.20614429543641 1.86039847436921 4.03744218637893
6.50979023712521 3.16997321764769 0.235661569886711
8.09783025633439 4.46634653038962 4.81811280295754
9.179777441109795E-002 3.41607975250985 2.52477261303803
7.37471063189933 3.91145611908978 2.73374645052649
7.78472974759406 1.16098655953626 6.66159271701147
5.51918865388712 1.30011915214443 5.65088469915994
5.82626115661042 0.834536229369553 8.35810436924774
8.74874218337889 2.11842314730830 11.1121575123713
6.37355629975634 3.26781122699518 7.32325077446918
8.69777370851182 4.38745804623393 11.4034540715790
9.28112500439673 3.44234947375309 8.84130442123250
6.77032509098012 4.45563019484612 10.0310308594205
7.88978189567646 0.842384606483265 13.5789852259504
5.49740145097438 1.19758118888016 12.5412552721336
5.90241919310300 5.65424215314577 1.44097412935416
7.78525858765281 6.84049268339431 4.07497601791948
6.22783406060440 8.11067739030578 0.235043740069909
8.53484298746726 9.12367034172379 4.94726964235372
9.31025980018466 8.27850245531485 2.41032275732116
6.65042269896637 8.69745808564272 2.92942867539022
8.04558697718178 6.52622165955411 6.60945350486061
5.54081617314704 5.99494385333665 5.51389976234513
5.68897081303706 5.85854775603038 8.04627320664779
8.41864836512654 6.92609574086892 10.8879774037681
5.96977770870584 8.05815700284637 6.43248339591476
9.04071873755087 9.26860614237572 11.6416282368593
9.26667728072533 8.55833454464831 8.99387290472307
6.86844607839682 9.05370905785262 10.6414158200582
7.93581457578285 6.01682102604878 13.3847052419720
5.45933316825849 6.27380831885730 12.4896964420425
7.30831475564759 8.51298684326332 8.47879237941099
5.59148945817223 8.78765348716435 6.98350935041116
8.30806877779343 1.87686446061347 1.38684923257094
7.66244929166989 4.30956112357455 3.89784267900107
2.93037345455285 0.688792529593009 8.95467223440301
2.53266226466896 7.07488459824973 10.5231035264202
0.665799427073694 9.75719629965824 3.87543631186068
1.15948791182565 9.01806138463859 13.0574431017662
6.77609660797408 2.23256218542115 9.91322642878211
9.05278103792948 2.57902866802435 8.74295198483628
==================================================
Total energy (eV)
--------------------------------------------------
-765.063783372283
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.96345592618741 2.34903926652828 1.25679330569764
-2.22001300939191 0.786698433298469 -3.183358272704096E-002
-0.396127301116539 -2.56810279959785 0.648806721609141
-2.23217169284994 -2.44111703268085 0.485337073131427
3.29150303651480 -0.879428360979131 -1.90529719963274
-0.143544479396260 1.56402880501564 -0.457123228626580
-0.153347307216206 1.16878013512857 -2.934776799430913E-002
0.239106346827415 -2.44051333801773 -3.38513013579384
0.743258910913433 -2.02959349311269 2.42925704856689
2.79155876473899 -1.15685412223356 0.857435592299052
1.64833587448933 -1.87601222499430 3.38632678984229
1.57618549194906 2.91451187249798 0.236845479076509
1.70510885748183 0.311983468442639 -3.44744686657349
-0.363528022609359 1.11285883438492 -1.65058210564270
3.677159823892152E-002 -1.28372881359356 -0.352360067926222
1.26923485777947 0.327947386233660 1.40129857909854
2.91276613200391 1.409607815973059E-002 2.39129205498029
0.276147298727721 0.773442960200871 0.941643031637153
-0.313793337674502 -0.592843074370279 0.620455073430079
1.52567790557333 5.94097778602266 0.792167649001244
0.609958279004081 0.337588904380667 1.24992246774539
-1.94218021298074 -1.07922829400336 -1.47172508803890
-2.03413536718165 1.13656984172192 -1.48296490854086
1.04048895802872 1.12584110928184 2.39673002561681
0.235335597260154 1.69937972796006 1.38716558298669
0.337567823609836 -2.84096221345060 -2.64613814046681
3.37840102741882 0.807578007012341 0.343614276625952
-2.28281521349369 -0.403397200853794 3.17123051932594
-0.470908991064508 1.16529627674260 -0.261769346293552
1.14292886569167 -0.788675762860115 5.948087555366847E-002
-4.68382778640876 1.09710770627694 2.07944328219207
1.28854599165024 -1.16160150346034 2.29432776817183
0.458870522438400 2.34841250559157 -1.45280279190444
1.61549968309452 -0.770896827003059 1.10565238634620
-0.658130682891001 -1.42015130862562 0.717466605628466
-0.214384749749524 0.778867111725814 -0.884158992382548
1.98076721199557 0.947932169033569 -1.62618354798009
0.915711832857208 0.525529894659061 0.687340344826276
-1.46280418303712 -0.141478003313617 0.994190517119103
-1.20609047242048 -0.305206590850596 9.023004086460462E-002
0.689709762285855 8.339217842478421E-002 -1.17931985578594
0.840319011530563 -1.53698655889235 1.73445141717523
-0.429291273114196 -0.428546843739792 0.729171386684687
1.46623128521415 3.09073776813160 3.68209783666879
1.00283674008358 0.429811402546910 -0.685098196716261
-1.93359532991173 0.430987267214558 -0.712864495725064
2.62829491032941 -0.518339036836668 -0.596976961812973
3.93620400399886 0.264155866557475 2.22554091111857
-1.14099111342881 2.92120297422587 -0.208941154758962
0.881213876882262 -2.58882246333033 -2.560195840197792E-002
0.332822488325176 0.683518017372215 -0.888203009980971
-9.115831855515535E-002 -0.110848193323418 -2.53790183444851
-0.456881638380427 -0.672631900287843 0.386952428429158
-6.36086995661280 1.35483298101784 -1.84688327862378
-1.78868964222570 0.215567220132428 2.31619800695914
0.618178544078411 -0.241613426455654 1.25716913529161
-0.279074781310518 -1.44241354591184 1.04105638952866
-2.25215608292558 -1.50735788519884 1.11899222828376
-0.215741654732052 1.38214831036654 1.60498473207846
-0.621682129113454 -1.51662805754182 -3.04331073352505
0.406340747200525 0.139616448956402 -1.06649361445556
-1.77412606246025 1.27258740893057 -1.55751981345790
1.28557969149844 0.976896563781117 -0.685594028668114
-0.489440277285634 0.553516591125635 -2.49152956596406
-0.348490084403105 -0.158188601980437 -2.56045141994689
-2.965795510415255E-002 -2.27460172140318 1.64324219612378
-1.07427081420364 -0.151175758388868 1.53889693976038
1.30845565353709 1.19162711733768 2.48566894997520
-1.42342793413741 -1.59533799837323 -3.986715546021084E-002
0.279431950182826 -2.64789893035796 -2.98625666739155
1.97311552917578 -0.403820514551318 -1.15756590594521
-1.36304772555734 -4.285629426641351E-004 -0.642521722284941
1.11428478050686 -0.320693009127750 -0.510753110064618
-1.37313668319237 -1.96875057964612 -0.270979172721318
-0.678986769692301 1.21142017055720 2.08446243173940
-0.334203726228187 -0.596423080544698 -0.526100552899318
-0.120958137774600 4.77789308793015 1.46365384923509
-0.271148772942263 0.664133355521003 -1.57458569474111
-1.31053272682759 0.921651123883402 -1.49181890556946
-2.39824311587546 0.137327847794058 -1.41409061480343
0.459264851746550 -8.790512537635650E-002 -2.22284115649500
0.863756640400106 0.794732426673255 -1.21901361587004
-0.284350828969648 -0.281518256786501 1.71417940049133
-0.412221187855798 0.390496013498038 -1.83184046736822
0.582898837021444 0.109621718896215 -1.02813662958276
1.03057509140162 0.334166280753925 -0.641062632235313
-2.05932801450858 -0.369099415372949 2.66157777637064
-1.72446966980599 -1.43826747394499 -1.51856193563863
0.884783625120948 -2.61785215414689 1.65641370263467
-0.460906100069665 0.931693719528346 -1.49677833573705
-0.178005887779995 2.59827084881544 1.53179582801904
0.999206912384859 1.28248759853183 0.295104145316178
-0.745984864119106 1.355219046360640E-003 1.16719751363767
-0.290336750295459 1.11575675888686 -2.27668402417031
-2.39707747578521 0.386367241631830 1.38876671376461
-0.633625143390923 -1.00036773628030 -0.513474987010754
1.00816160797740 -1.01675781847302 -1.82035601989852
0.190314947569701 -1.14222178973865 -0.757869538581001
-0.364511362237838 -1.38692007675319 -1.21833721201903
0.230370944528857 0.657958007334982 1.03349090965204
1.12944487547450 -1.09863547210026 0.997867622537125
2.89440956976193 -0.683432945427512 0.733727887962316
6.195340861331352E-002 0.290359846367813 -0.601391568664300
-1.189623162805931E-002 4.752088240562521E-002 0.256768319648747
0.978626527786296 0.261115688067428 -0.267034793951446
-0.239351712916724 -5.16442912467854 -1.56180716720994
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
23.2205914272207 -2.77138901849971 -8.94074976053398
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.17685796872338 14.9259110840382 22.0121189749169
**************************************************
Configuration num. 16
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.329780491439932
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.78066718701048 -3.170757094416984E-002 -7.159724737500635E-002
-3.268588482983365E-013 9.89412056978997 -2.407521588039074E-003
-1.152636030306877E-015 -1.652797052577858E-014 13.7524372279334
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.57183194079202 1.36719039031099 0.189911059810660
3.94671379550042 0.892114607396385 5.23644663360625
1.45234100394868 3.90623638442394 1.64400025331947
3.73302846013747 3.30241523945091 3.62831322570037
1.40429557190894 1.57749821540443 6.94212197491278
3.84249533970708 0.945994201982319 12.1772418062899
0.974945482000204 3.99206561606204 8.50650188779935
3.38544491592824 3.49446271631401 10.3787467718410
1.52647628615635 6.54126520266832 7.353961775652382E-002
3.88529301323030 5.77457506036053 5.22408979076073
1.00118928499417 8.93677244404180 2.14727136211951
3.73986594611595 8.24123828632219 3.60508856706289
1.27386629324126 6.53161291570111 6.77910195519416
4.04816777775735 6.01386826824630 12.0084926160323
0.996038161021785 8.93860138427777 8.43249463028239
3.36593938583342 9.27766079104413 9.75905446659610
6.41005381214799 1.55604138343591 7.241631477053560E-002
8.68928394958388 0.808649615663392 5.28571488882635
6.14588341265899 4.03121638907992 1.58994179600934
8.56076405054134 2.49355278099169 2.54716027181864
6.33934709008887 1.67516464230611 7.00283954622262
8.89423003156485 0.838007434393518 12.2631941192726
5.85833568963159 4.28099642764550 8.67997155142907
7.75515663407701 3.30623929716910 10.4569316323996
6.44198107530667 6.53578909412530 13.6852299634866
8.56014050147681 6.05426346958866 5.15134386328853
5.82721592191296 9.07961435327563 1.61074295412029
8.21905400174988 8.33772485553380 3.55262280064566
6.43316643879438 6.46341735451164 6.72638162566819
8.78671022315473 5.82557671257232 11.9952809391806
6.34997190300096 9.19862479122246 9.04562368875378
8.41474683812539 8.38106458456453 10.3348492511551
1.06896351197479 0.606931056323322 1.41895791576117
3.45610602516333 1.69269324850591 3.82267603147771
1.91902864641952 2.94943209058302 0.438741850604012
3.95013998881906 4.08460046411556 5.08890537263080
5.07224190510312 3.47248502371656 2.62968830954163
2.43570134256657 4.10181518459240 2.90927043967363
2.89320003700239 1.14909761055816 6.44795058585214
0.461567726993097 1.31512293443418 5.76314880029115
0.745977192184925 0.721485788828464 8.32038575367603
3.23215980534234 2.04933487058603 11.1107136481341
1.58864007733921 3.21100025759728 7.23141810963609
3.86491859984861 4.40216072749521 11.6343358019274
4.44060522610877 3.52719295875516 9.17782991650400
1.97541730282929 4.02379061128991 9.81946967895808
3.11599999349733 0.973659848449779 13.6029935923984
0.696333130876890 1.50056193335098 12.6652681227450
1.15689272731284 5.39605731114886 1.11208956353343
3.54838768392500 6.54237711811451 3.77304254361563
1.41960947438873 7.81820287752290 0.935311020128870
4.07585740528474 9.13213910725490 4.89839845233108
4.25428689559111 8.72954212093046 2.07465920739310
2.26861214455425 8.78974726239035 3.04792458460823
2.74718543621088 6.18887245024651 6.24311899825094
0.392251091596927 6.26377889345005 5.39983462282849
0.939742088302877 5.54520771578323 8.09694519421643
3.67220119525706 6.98755283753171 10.7525700458589
1.09997276686253 8.14972066754304 7.04444434652377
3.60099176898739 9.47183985262039 11.4080299270358
4.74397166764732 8.72579822649202 9.14369306553595
2.04793981449428 8.30973653398462 9.61180385860287
2.97889819317929 6.20641771788031 13.2247127550126
0.469184103198892 6.29630680310377 12.6149502883948
5.96218404562996 0.896510200541277 1.46759529173330
8.14155864635607 1.77161850205199 4.03175744607381
6.47122308217453 3.17562361904322 0.227241279249407
8.11069743652033 4.51923515589784 4.85175116417637
9.838118701772942E-002 3.35428349193350 2.42165688286630
7.60033354795282 3.88347657342898 2.56606686843192
7.82510682739253 1.15744839650438 6.62391754993431
5.48617966450883 1.24465534005165 5.69178587188849
6.01386161918136 0.797405127337469 8.34114864270483
8.64745532354793 2.07849386144019 11.2636789932222
6.55326382707547 3.25391363304555 7.60049665715479
8.74492601956293 4.33634436435989 11.3928076569727
9.19350938051670 3.53315232781108 8.71945025441958
6.59179964268062 4.66855907619747 10.1454131098690
7.84054032331554 0.845278662543307 13.5938981107566
5.39329634233859 1.05721118973762 12.5932976143440
6.01084098235911 5.62438076554398 1.19332970509872
7.85438690166162 6.80614799973474 3.95221415918853
6.18798428111901 8.06276572246644 0.316958277537157
8.64392978847135 9.07493466264472 4.92396781402571
9.35616175245950 8.18012710089011 2.38493976616724
6.75216314441365 8.53987221744147 2.86086506271910
8.04808853406657 6.52729900482276 6.68327347343220
5.46877168086215 5.90198405254844 5.46037427273825
5.78410545632506 5.83598252921201 8.08523925723501
8.37174587012770 6.84823990163946 10.7502413483523
5.81113302378694 7.98680737291768 6.51347402144766
9.21353596368261 9.26450749130969 11.5356601727603
9.29700629056630 8.54985888911847 9.03831523377955
6.94101952736159 9.08302015135982 10.5436538768593
7.87566584565050 6.02731126081557 13.2388674296175
5.57497162117263 6.24717445851716 12.3755842736183
7.17962680973615 8.40692756420026 8.28022595547739
6.01100478759871 8.71722718138838 7.18403545110577
8.13783616119928 1.68628252786878 1.46148451709718
7.55487981590846 4.33394917714240 3.90348210909424
2.78806732616388 0.571278384970687 9.13692238240664
2.65960186133741 7.18956183074313 10.4555242193099
0.440961641801114 0.527823525524906 3.46188733591651
1.14503785035698 9.19543406490395 13.2551442644582
6.70458084655324 2.27805506320645 9.90171947189059
8.87394263676916 2.62675332863657 8.65279423515305
==================================================
Total energy (eV)
--------------------------------------------------
-765.374630370043
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
3.84842058342527 2.21560322033639 -1.50357080098857
-0.330160816610760 -1.22674341119098 -1.29164118660209
-1.25860936714741 0.729287406827055 0.887748559030057
-0.529713480273697 1.92121528374959 -0.960456614635878
1.60189532159191 0.659438992925740 2.42346587021127
-0.377892136233775 1.15479685705908 -0.223488208775147
1.69051212216674 1.34793903372000 1.11560576050386
0.279251222486213 0.212632559329536 2.13834735311710
-0.145081626909096 -3.08307116301345 -1.92649997302311
0.937405868745677 -1.71880983325324 -1.87917521105216
0.141437726158576 1.04995124292477 -0.811370222667108
-2.47003232336671 -0.842155207011315 -3.04919815758278
-0.923754888448887 -1.34675514944429 -0.937778849870022
-2.03599529467037 -0.954953911126469 -1.10730887072463
-2.53226100418415 0.528193529477385 2.71788950738985
1.54428172523519 3.818798057622023E-002 2.36912729399857
-1.63969913555276 -0.492516024653769 -1.74297462110925
0.795043515471187 1.37926277784537 -1.38779942637160
2.65280207004405 1.32213645918810 1.65150853428854
-1.45406224886581 1.00079819213379 2.43912503615401
1.07023033198010 0.972584987431038 1.29925780057218
1.84249348376215 0.692035176088517 -0.596265320296488
-0.998018997895102 0.923945288868654 1.98331926421929
-8.471110859604697E-003 1.71185700483465 2.16936320451578
-0.680786295924023 -0.407708563489801 0.111443811994945
0.708885488864176 -3.14758921859919 0.641134350654654
-0.686898940862914 -0.617627282346963 0.584295210815909
-1.19208461410507 -1.57296244179028 -1.40044733024475
-3.28744758271653 1.30190826483713 -0.660971741919318
1.67912050342621 0.414602061784500 -2.44719785133152
-5.19444947076839 2.24546210462855 1.03276188135040
1.68807351257788 0.140609976756752 3.54421439850809
-2.19086263849765 -4.05429031965244 3.14915380915017
0.933351661950396 -0.213482480165575 1.81920740520613
-0.397351586541264 0.838847175019991 1.33278530069521
-1.09625034130079 -0.314430001149074 -1.53901666884919
-1.79971804244775 -0.184929630260714 0.497579243742741
2.39430521759788 -1.48597952202263 0.929242220891906
0.641208695152814 -0.592307429671331 0.192062984790383
-3.11094870830481 -1.00499983528843 -2.56086221007619
1.95611572315486 -0.155287864615706 -2.07657924364312
0.523781928710896 -0.249356013770722 -0.117508558633840
-0.567090083685453 -1.82821579233896 0.391045353713713
0.282177544324431 1.09116027261798 -5.739541210554930E-002
1.22733602331914 0.409684378148398 -1.83243828425613
-1.77220428464111 -0.623410432168856 -1.03311716045407
-3.702862353673078E-002 -1.02176685218935 6.645145841647636E-002
-3.46976982179298 -1.93596998503552 -1.50995446238305
-0.344885703838548 -1.34001979144955 1.09847490734945
1.05429771427023 2.27871924735145 0.877513307913169
-0.263138726147362 4.17527562861532 5.841422162969519E-002
-0.149237460586804 1.35059799443811 0.181962372754709
3.29538294323356 -0.252781899660936 0.487422186572401
-0.706463315115197 -0.488310826983700 2.69913571671222
0.555927995647501 0.367001062833838 1.35679042875138
0.279128071177440 0.132466772341300 0.776410803926176
-0.190697246591803 2.31217837005061 -1.60146674883229
-2.11139817926754 -0.698209969702424 -0.327448640278233
0.623694030721774 -0.327841930322153 0.135258237302229
-0.373434222500003 -0.749037024519912 -1.50198675293421
1.21573837821751 4.673061760936068E-002 -0.753158916806726
-1.50611852467275 0.765393127607326 -2.11982406533051
0.935897107681244 0.756947193601435 0.233004066346593
0.270256396364045 0.584396535098390 -0.855403454267483
-0.837724588509465 -2.90839971431501 0.593629407501744
0.964300969608069 -0.821807562805170 -7.262495888923778E-002
-0.621232054988273 -0.179011870252480 -3.627264743069456E-002
-0.728458629960361 -5.949489886912923E-002 -0.201014096368245
2.41230165934059 -0.211153025920768 -0.679565379987331
-2.93389467004190 -0.251426318793468 -1.81658548452587
0.882209774723619 -0.213398525613776 -0.541941184833910
-1.06425292398993 0.957864832869119 0.311224700841445
0.405926765110241 -0.769505432922425 0.329173945809161
-2.19612280371688 -0.613875986366086 -1.32008955556972
-0.820282854138294 -1.02241080191927 -1.06794905837347
-0.355729264561393 0.160459126428950 -0.344866825699481
-1.26866233523223 -0.118994631535861 1.16840196286517
1.62038999416375 -2.82847431295471 -1.24123045980314
2.17909852882061 -0.702902506774996 -2.98693088401847
2.03919550967914 1.14724198460627 0.564359723098548
-0.612441462437604 -1.53304356010677 0.959800793629265
0.570383349324148 0.906071017013234 -3.614391546622110E-002
8.618649218328804E-002 2.62397736552283 1.16079263875551
-0.186892743825332 1.77774696210146 0.473667418781320
-0.212589043544954 1.17916226182034 0.441780889929105
-9.000281859965911E-002 2.15849722796706 -0.519766768631289
-0.435375127834774 -0.652545782841092 -0.630916644828132
1.69093418257145 0.451351136331160 1.23644434865730
0.134428240769654 -1.44860998168564 -0.164957110162012
7.034771202800000E-002 -0.631136932189988 0.458409003711435
0.554322696783419 1.43922441529177 1.22267557358779
-0.379489259106882 0.881194022514495 0.865781537028625
0.817369565871900 0.222379410298333 -1.57743034152739
0.185108830024408 0.463226598533632 -0.799532214785241
-0.474518058862155 0.470926683973656 2.06513627048930
-0.319330127210411 0.128002737845747 -0.209655312823252
1.15565928728082 -0.990033390494727 -1.07849937913435
-0.401649342685763 -1.53410961010628 -2.06766779283182
0.504848977430484 -0.462638979163105 0.164986289151369
1.68442271154924 0.466030406166948 1.76659840883387
0.710436271450786 0.294462033526624 -0.190463164607468
2.55020558643755 -1.15218148299655 0.982554761038249
0.118533333112047 -0.486046571156100 -0.485693334464885
0.103126357527708 4.294310856878225E-002 0.544545473593161
1.18732176250647 0.648270401954975 0.146423695507933
0.428897532858823 -0.962479049015111 -0.917854579686140
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
14.1792698845511 -33.4982736408560 -6.01784498494216
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.64087937815592 7.68770639062766 0.532538306536956
**************************************************
Configuration num. 17
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.329780491439932
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.80245777542355 -5.929959772397418E-002 -7.508458771911840E-002
-3.252247305844103E-013 9.91094565881274 -7.186998491041784E-003
-1.298056007290671E-015 -1.125662648303560E-014 13.7463686411008
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.68975186955327 1.27532534190792 0.131323932604464
3.92351796505955 0.801433036175249 5.24817970285234
1.40505481734294 3.90606474947023 1.72426097259923
3.72441074179907 3.27152862033062 3.55172279469407
1.49845690764563 1.53942208113960 6.86896197689414
3.87860086192060 0.940936704032578 12.2266823650320
0.978173385677416 4.01176065237736 8.48531002930212
3.36069490813877 3.45292438199734 10.4243241951121
1.59733864827374 6.49347465688945 0.207235017895279
3.88270137332466 5.70976975461097 5.11960973796843
0.997094868635186 9.04124469845977 2.19661734380419
3.74433621689882 8.26181063746827 3.43854171537326
1.28257086379722 6.53192477213101 6.67986595802793
4.08810137926489 5.98770883542291 11.9620212681517
0.926282097045726 9.05899642245751 8.43325676468829
3.34581436035271 9.22058906265391 9.72263196818985
6.37473107653553 1.44056661391733 9.142721173996934E-002
8.79151200126304 0.780346128958171 5.18936194401198
6.24088830018611 4.05924206323000 1.62821624090680
8.56610635532376 2.44999759992362 2.58254488080397
6.36526808508016 1.66965432957930 6.99294100416089
9.01608291045321 0.811584586333498 12.2719169790208
5.87238469425924 4.17222809633214 8.78230778981948
7.67804160472734 3.30283877994810 10.4902228312748
6.45325076778822 6.59469667507552 13.6853188892573
8.54118004487793 6.05722139033232 5.14219396734427
5.87026376112462 9.16723852136863 1.72762240641989
8.26855298079014 8.33499242491084 3.52619959300703
6.30262965654159 6.38890222082037 6.71785883160118
8.86112877937054 5.82938467807393 11.8980536076539
6.29639885337631 9.07144934773918 8.99960083378467
8.49236338029879 8.35418307312872 10.3824636905899
1.12706253661375 0.557819003913802 1.54617719478583
3.55982450172068 1.74164766879990 3.89041852484762
1.92279202787674 2.91387597014015 0.555768210416671
3.79148937585773 4.07786236981493 4.97884338037366
5.13603755451719 3.46602153788455 2.71953632718545
2.55176747676056 4.08417633314906 2.81505891096318
2.96887165390357 0.963174847964667 6.57738258204421
0.464478517179895 1.22306205293749 5.71819370391228
0.972243888891956 0.745881585326425 8.15143058914810
3.24309563617334 2.03414302877859 11.1357013952354
1.60283693249473 3.00999187239642 7.35495501055471
3.79486875645995 4.45735718214128 11.6298580809333
4.45677118153978 3.47656054529186 9.07765325280743
1.94812976186192 3.88316474087331 9.74763467810241
3.31723597646377 1.03633527363765 13.6814689376275
0.611691759997683 1.59244135738057 12.6580585746667
1.00322687515733 5.30597671653928 1.21518036156792
3.62157184252312 6.64114805519433 3.75729054121286
1.45543939335757 7.86386874241123 0.993400007825052
4.08294919524326 9.19154017745753 4.76288737193054
4.46901373360170 8.69932529611943 2.12273282097621
2.26273133625538 8.85307240769719 3.25182939438611
2.92964270668803 6.20838721270961 6.45547810970815
0.405681568250021 6.19448755357465 5.38768518968145
1.03233455166868 5.50190557337207 7.94440329872140
3.72486814527593 7.07087783884020 10.6857854376739
1.08082008728901 8.16368557630596 6.99789254044219
3.50802064221328 9.48669047263263 11.3538537625073
4.72501908717193 8.74616098973070 9.00563727729011
2.04424435315956 8.27172099475778 9.43641515066374
2.96662566447669 6.34384501325251 13.0835865399518
0.508619593330260 6.48113936948262 12.5911581349830
5.86741126320373 0.795493974297895 1.46094477340980
8.23842446025496 1.79375072659910 4.06117116097106
6.36145581721737 3.10135806718819 0.242907002788668
8.12632556201552 4.60747672509208 4.83632018141779
0.173596589450052 3.30592205645113 2.55716350807914
7.61534956839871 3.89531415283686 2.55211886781068
7.90945714389416 1.18482906717360 6.53278417208475
5.38285492365261 1.27084327535171 5.78134254968891
6.09308976965318 0.731186994343062 8.33205195490942
8.31551248973976 1.93757926610558 11.2986856987471
6.67397857419415 3.10309540445352 7.69585712268503
8.83428078315616 4.28837580562020 11.3799841819416
9.20343778935751 3.47903365583360 8.69084000739184
6.61449666192095 4.62508034708546 10.2378286828864
7.85450839050340 0.809002316082036 13.4081814731391
5.39716090696241 1.10440271146778 12.6052993935741
6.00471204770838 5.59179564394939 1.20266664274357
7.85034681328857 6.92700744294156 3.87470608942054
6.20370357681380 8.16849710448084 0.445766696748404
8.72621569794391 9.06373377718840 4.92427673938963
9.43592708640796 8.22324929293846 2.41386508558481
6.84713942420884 8.71069482779416 2.90569222054544
7.96387899476311 6.41432403309384 6.58449696078149
5.48108759591065 5.97865489948234 5.33843789147307
5.84057066057667 5.63520303892391 8.07176859978171
8.35593505247972 6.78097884606289 10.7264661901539
5.92035954510998 7.98260379293514 6.52443554659096
9.20061396648346 9.22716670994223 11.5526992572234
9.32715989841495 8.45029406128218 8.99321609599167
6.99150932770632 9.07494805706688 10.5188795327139
7.92952973677339 6.11448777326146 13.2182993717553
5.66310503866052 6.31170872099356 12.3602195740452
7.01202752972642 8.15121657224279 8.26606887566049
6.59545505300212 8.66164988328929 6.58589023096792
8.09160711652230 1.56674725304700 1.59338522667944
7.61979223812689 4.47692769242721 4.01837345342990
2.92636346473770 0.521426264946344 9.20667398315783
2.79975988913422 6.87449896164005 10.2121845197725
0.446372792067039 0.193401701978583 3.38556729456341
1.44316091551100 9.72914665487262 13.0735120274875
6.42031295370943 2.47766687563282 9.98005663350296
8.78363745519318 2.68659189574233 8.34497764558603
==================================================
Total energy (eV)
--------------------------------------------------
-766.954792640445
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.795426966409687 2.34262358441687 1.51104223212820
0.158590747317105 0.333514620732843 -0.450373625004950
0.470507329062465 -2.45520417461242 0.199524842020059
1.46045440445741 2.17496808579858 -0.454926850305406
0.663190669912247 -1.15988332933198 -0.261942331345751
-0.334741237642531 -1.04429429391099 -4.18987121117941
0.232946217349002 -0.707875533631523 -0.650270838908074
0.900095675461970 0.734186910961383 -1.41972186257254
-2.68124493403477 -0.633851152554699 -3.02658626259926
-0.243773233518766 1.01229679167263 1.11173913861525
3.36371950336513 -3.42206055374151 0.232503097664406
-2.07168979624582 -0.528405106966688 2.83500393908514
2.31394229150550 0.800269205422208 0.988191972335353
-0.523939949850355 3.07213635029228 -1.00974463908542
-9.903384157095108E-002 -3.25713936816779 -0.771823982299230
2.05579459556315 -1.36523392394035 1.89301965711243
1.25830738847189 1.72735663845760 -2.15529783747385
-1.20349830610065 0.648443641987389 1.75727962947383
-5.398194295212391E-002 -1.22956595397739 0.893341064163216
-0.338995636652950 3.51532215446737 1.89908295400288
1.97778203244733 -2.11586779894092 1.63706055715266
-2.82393666338249 -5.086411561364379E-002 -2.54617029044090
0.915369360649148 -7.164770802190072E-002 -0.137939832380796
1.47693096720510 0.314581382406277 2.76841926162428
1.22034407664895 0.571115624788589 2.05019496074335
1.68226120633299 1.19699908513389 -1.20575239952195
2.92763742589612 -3.23231482104824 -1.38079645041694
0.148102448796627 2.49946039669610 -0.728557416823329
-0.172554374245957 1.67582598868367 -1.22777440357374
1.69593472202570 0.117613943319842 2.40524894419450
-2.40276872628959 3.37367125094481 0.733494050912545
-0.480298298992316 6.665208541066724E-002 1.03465829810765
-0.529801443947525 1.63063957639938 -2.16510058336624
-0.470292606270536 -2.36153438145895 1.51719664177842
-0.705312904307531 -1.01764021636657 3.412560583321426E-002
-0.226127759068507 0.545882495329844 3.288204700996020E-002
-0.355185733598364 0.383152981964527 -0.834264246410785
0.789881018215025 -0.324870203471453 0.345053463956764
0.595811153102616 -0.133041843762128 -1.60886600815191
0.744715770851556 0.259509825794610 -1.43407797070797
-1.11162237854214 -1.95164361610378 1.85097437920416
0.560130768245190 -0.440870411157323 0.811507393508815
-0.303021926155541 2.51124671119114 9.548795820715149E-002
0.312501819726014 -0.961410589341098 -0.911586542370930
-1.96711591896795 -7.159163591878931E-002 1.73975783499956
2.884944235667630E-002 -1.160953790919136E-002 1.09447482438494
-2.30285673537595 -0.592350029471058 1.50843075680310
0.580564160535881 -0.448808481452770 0.383443502970479
0.301697422601716 3.30500841628610 -1.87744913000451
0.180963548562848 0.453886981268338 0.287859037354077
0.453883954762562 1.83570258335830 0.357533831568240
0.706012911988070 -0.682014968247612 -0.234476265988152
-2.54384525042889 -0.886442650822513 9.559662612369278E-002
-2.77910966421776 -0.121344491042521 -0.933781383908260
9.029823291532652E-003 -0.159326619853790 -2.17912400614874
-1.17513540893623 6.442799561555826E-002 -0.879914493687601
-0.885081142634885 1.25077476551249 -0.163036419978207
-1.47184458699054 -3.04702427674874 -2.964159325008026E-002
-6.967682610802648E-003 -0.209836632534411 0.940571532521550
0.452853364022800 0.946702306666404 1.15780377720751
-0.860968143232863 -0.621380848913968 0.473639211207573
-1.20822840102999 1.25160241663794 -1.08893275891712
0.521205154870358 -9.026284001385750E-002 1.92697826097656
0.178316315207413 -0.899546163295225 0.340733212678521
9.211679418459252E-002 1.34522414378512 4.958131801387079E-002
0.441515372843851 -0.448235938945428 -1.27783038257792
1.490934363242162E-002 -0.357172809636371 1.06687663949695
-0.265624039957460 -2.84297881970565 0.611493684178165
-0.767063660246796 -1.74607371025517 0.300755625203659
-0.524981426689238 -1.39689863789911 -1.59106602224874
-0.599492011331606 -0.203985852880934 -0.542880971389498
0.428631221166392 1.03890754061956 7.185518460180486E-002
0.922153462905804 -1.04082447124465 -4.139694276506882E-002
-0.416275208779838 0.487638641325158 -1.69848845528553
-1.27357412310111 2.01426963344885 4.547600040191190E-002
-0.637715387045019 -0.221210077875868 -0.477184878568924
-0.429401122154230 0.536179427327658 1.42602836560592
0.551429039995212 -1.16485071833341 -1.33409312896813
-0.309432389317980 -0.342216777920267 1.26932264010637
2.01116571349451 0.136713128951812 -0.818911685101718
-0.160930015884809 0.579931219327834 -0.477209593167923
0.788322685576726 -5.66082642723892 3.16802706993432
0.759426243739198 -0.541954844360073 -0.579844779887953
-0.370670386256930 1.25456376751708 -0.618987104149613
-1.31038477554548 0.308855703821481 0.170370722588112
1.178806988574239E-002 2.34935743148990 -4.265980007675822E-002
-1.29048572420058 0.185557157749531 1.28243814204100
0.211387117139694 -1.14506702780237 1.31804648523299
-0.284932530076684 0.117586859365271 -0.736823245059842
5.510353198737968E-002 1.15918631560519 -1.21546966909234
-0.694810577298512 7.430375321517731E-002 0.101103734684039
1.27943301812583 1.63041193973528 1.46409308940823
-0.336956383204455 1.05462302074990 1.733172698568857E-002
-4.919317106509101E-003 -0.238233462113088 -1.91583971556515
-0.336002296820333 0.173123027019508 0.887499745847661
-3.41410667423334 -0.530534166649143 -1.61206021472964
1.43098664893534 -0.972205340102032 -0.456649055264723
0.395958015591307 5.423276128757577E-002 -7.706165498874659E-002
0.377586804665494 -0.667331938128291 -0.606035655491852
-0.113152884740958 -0.464647030736201 -0.707767878388582
-9.167978584408466E-002 1.65161869201731 -0.780456492986543
2.28489378187531 0.315710702296514 1.37435007391976
4.128130349890695E-002 0.546581158318615 0.232326060574752
0.117819939761415 -0.372284670479036 0.607977943835452
1.47991018286970 -0.368621966503547 0.176509972487506
0.144843588899746 -0.620065529297445 -1.02752576625017
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
17.2370275461026 1.33535082084596 -4.10129834908286
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
16.3812817372472 -9.08253300563030 7.73711036434362
**************************************************
Configuration num. 18
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.329780491439932
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.83357085043378 -9.531618441219133E-002 -7.403880856014790E-002
-3.281823512162583E-013 9.92894919813029 -1.615887720205118E-002
-1.794863099655275E-015 -1.814294497431171E-014 13.7424655129524
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.71657677096141 1.16716326366937 0.146809166838706
3.97269965930504 0.717448945085319 5.22996677590077
1.40034429414350 3.89528812938317 1.81527988864894
3.81311327847234 3.22626186024082 3.49925506578849
1.52046216695568 1.40050090234355 6.87288323752592
3.98988411560500 0.915526453355374 12.1977762549938
0.943125610143500 3.92580256702400 8.40096917105729
3.42375462075900 3.47813725778351 10.4160658733685
1.52835474303909 6.44980007344640 0.140918895481465
3.89566280057068 5.78216722423343 5.06928226822127
1.07182576977358 9.01576841178512 2.30304632336493
3.69568910776896 8.29732296782555 3.47107046467803
1.38744143185296 6.62048906512382 6.67413460641180
4.07846794707681 6.02697817385442 11.8365965925220
0.826052287106852 8.94319019081976 8.33776241414256
3.36578089300226 9.08768630425357 9.86613511342678
6.49172698732698 1.43054990554371 5.875553326320227E-002
8.81312728325600 0.774918540873511 5.14276219775719
6.25934380439167 4.00088691551231 1.65377321819284
8.61334709370182 2.35680407667961 2.62280510319606
6.46868101187625 1.50506218545598 7.05293300259565
9.00158888038475 0.754328531974354 12.1625064717359
5.94788933040198 3.99032155900552 8.81845971428818
7.78200702658637 3.22291638250897 10.5940544303504
6.50737017709473 6.61131283628826 -3.717235049463419E-002
8.68515287804455 6.01693780234853 5.13358277081382
5.95176314953196 9.10156011584631 1.65933582100963
8.32316739388859 8.31355258949130 3.56218679630894
6.35427344502718 6.38878237021705 6.70754549155943
8.93985226163752 5.80711467849544 11.9846208012916
6.39272641571545 9.02905639923826 8.96598969548058
8.48858924456413 8.39281835760627 10.3428604336689
1.27456592941887 0.626016090784976 1.63303212794394
3.48698033235883 1.64336386846188 3.97236628129333
1.82419638737570 2.88015314159452 0.653819982220712
3.75443639319852 4.09280860975281 4.85876591381695
5.19009910060279 3.40759624368142 2.66452715100821
2.66405685183069 4.20989335688876 2.78151723788192
3.01162684857827 0.764043888388947 6.51409754362313
0.515776018523004 1.12830754547997 5.68656067909689
0.895427791072243 0.613123400296835 8.13261532024286
3.30520239229003 2.01699408760206 11.1117815871210
1.62998093676495 2.96114181094704 7.30139678766896
3.79887553817019 4.45213652123675 11.6185758163129
4.39287849380982 3.47992626259509 9.15019360950599
1.95565725245148 3.85911574571486 9.78934086166441
3.34865813989944 1.15693360380531 13.6035536452156
0.508533401580704 1.64588045625565 12.7423851283623
1.08300264573437 5.31410109738181 1.19160536399619
3.65445125845143 6.67432066986966 3.80089097142230
1.47977280756934 7.88099419637686 0.995333512419241
4.20378767408607 9.20210538871720 4.74802081339996
4.49756690954046 8.62520754724310 2.06863210356966
2.31457720239596 8.75617982057608 3.26749260763203
2.87587181627197 6.14756663839195 6.22827803821064
0.470867957405150 6.20068391871919 5.28138710704389
0.989443201176444 5.51350031511224 7.86489552342595
3.60029923885064 7.01608969303064 10.5369081965358
0.964377890881597 8.11097067845821 6.95878225394866
3.68386531824454 9.38810829143591 11.4349095106354
4.69772652215907 8.70003882126954 9.01821989279364
1.98567486000638 8.33369885166877 9.32689917453848
2.99711721368283 6.31765779374212 13.1498880349082
0.470740613667114 6.45074158399529 12.6840301339813
5.88454744635851 0.849193861281265 1.51331663972574
8.30760066363040 1.80804342226908 4.09878923106442
6.49531855136036 3.05380143992513 0.327138917322948
8.15375439259376 4.47349036060478 4.72654321374825
0.182069103109594 3.23627832221893 2.65068581760591
7.57490922440588 3.72620192334067 2.52993212010910
7.96191672868822 1.18337397599908 6.54634561558808
5.33906296996619 1.33068212501659 5.81605669642246
6.14159274629395 0.582259660602482 8.30703417533261
8.19058263991748 1.79564604173750 11.2223286273020
6.66454554429445 3.03296859549320 7.69730841785854
8.92598548895440 4.23643923071851 11.3425411909073
9.22539716099393 3.36664904239986 8.75840720935210
6.71907195258248 4.52841692936373 10.1683892517575
7.92660894275480 0.690344216051322 13.4704378589744
5.57899055869007 1.16143723525165 12.4513707034349
5.89617675765336 5.53009008082316 1.24349551866244
7.94441233823006 6.84829484339533 3.99064548628117
6.37230161256202 8.09794540204483 0.361598721166323
8.72222339554525 9.11709968699256 4.89978220717112
9.50520018871929 8.10873277440134 2.48975368030611
6.92752699334093 8.89527033885978 3.05357934595783
7.99101185470027 6.42240909802584 6.59562644498972
5.45177576750644 5.92038330352057 5.46096835229335
5.81192881136284 5.40524267173145 7.91128965563281
8.43637096159274 6.82966044213577 10.7190710171354
6.00271760976520 8.01487102056012 6.55211458674218
9.12373788933875 9.21150377531054 11.6804713153335
9.31315215284068 8.45057907186808 8.90876923895319
6.93251111619637 9.02454268444141 10.4605771331954
7.95074376866896 6.29484197828093 13.1784178533985
5.54623528989362 6.39860196350970 12.4038977467586
7.18414780935864 8.02409314881008 8.45456109323057
6.42433326406974 8.59101824418975 7.31645556316114
8.14480405939774 1.30845934907274 1.61253975145277
7.40463864092108 4.55106399157429 4.03468682236277
3.15294863182698 0.508432859228056 9.06382064928177
2.72479816219860 6.60506655905638 10.2450397786548
0.635575836586347 0.583281017103340 3.49632438093790
1.54473607951516 9.60634269256868 13.3351071062083
6.34468030671922 2.44465751477531 10.0453865016881
8.49675100082791 2.73674803465272 8.44759233362581
==================================================
Total energy (eV)
--------------------------------------------------
-765.131362982964
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.481512192983380 4.44375644141834 -0.412199381862419
0.403813748151497 3.03271270361460 0.731612994315939
1.05904044733401 -1.42359243463470 -0.242777747692821
-1.14259290623317 0.865863610900970 0.363313452696062
2.11563643406292 7.766695811381859E-002 0.116568399262269
0.339983220817293 0.699637818471221 -3.48701744203128
1.74439695432675 1.42481393602429 1.59281496709898
-2.05514859959173 -1.65809937036796 -0.348070928164666
1.60487916775824 1.41300470333146 0.718631128609689
1.15561942904663 -3.81548178957017 0.445092124436216
0.491345801853415 -1.02687732521641 -3.17663763309228
6.25431380460606 -2.55236019673023 0.980817354421000
-0.773470752108618 -4.40351219239275 -1.91190385780317
-1.76173766262144 1.50374248827048 3.07192573280545
2.71862458226770 0.309316143281627 3.764374829403479E-002
0.767810461448091 1.02457438940064 -1.99993058012139
-0.199594930710147 0.595184962644754 -0.286094032381123
0.189894591393046 0.296161798634970 3.89510680204123
0.434730471091147 -0.269797634094876 -0.694686792419831
-1.47659992124450 2.59212813498019 -0.908290505264149
-0.895064069105276 1.30302697670949 -1.99944478095433
-1.04967028418307 3.15989674221831 3.06242110440422
-1.65800423552783 1.61176237726486 -1.23236220245190
-0.976817562719983 1.93159336301412 2.828119500852217E-002
-2.51857507409574 -3.88878187458809 0.525806551077805
-0.782655949315212 -3.27924477260546 0.749284578858255
1.59416045035392 -6.955350406119010E-002 1.35257108181618
-1.11684765373270 -2.925448208757175E-002 -9.259958594473529E-002
-0.709771100183090 3.106266215524442E-002 0.475446009378424
-1.09625853931884 0.264664118239476 -2.09613435885176
-7.07056128728515 2.32008302844036 1.79663878374262
0.351715095862887 -0.748276038843239 2.31225691640384
-1.31071519904235 -2.73717216557984 1.47523130329082
0.112975327386368 1.40104012983605 -0.975422299588731
-2.447084733152771E-002 -1.66413936711882 -0.665726663189954
0.831682445346439 1.78294394341263 1.36453268114518
-2.01790577563622 -0.783906036440475 0.692324552332665
0.248530933030043 -1.85399976211428 -0.307909617125888
-2.42849351074595 0.640790105299681 0.718022594447488
-0.392689734169287 0.240710409766280 -1.65454836633654
-0.308401450334080 -0.571395878491883 0.776865189257677
0.913950371361501 -0.886398296284804 0.828258505455792
-0.377578463221194 -5.611870216357801E-002 -0.365165555054328
0.874632482362142 1.02964378459722 -7.192811700996202E-002
2.00925443148615 0.464429314672724 -0.992497182742719
-1.79690773354399 0.428319076597096 -1.37298111023112
-1.13300597941235 -0.797931940867647 1.28909378357308
0.481226559838001 -1.60111836772272 5.470927481722954E-002
-0.705054405491165 1.20259615031813 -0.551468120958313
3.915490200983375E-002 2.22470562704916 -1.86659355497015
0.125831500416042 0.833971002447512 -0.175553835153394
0.640073336929927 -3.66992153407556 -1.60351829134063
-1.01293313732254 -0.719439025820682 1.04122454088449
-7.21674795920734 2.01119021032196 -0.362523787119678
-0.815842998585580 1.39668211460773 1.49291910987878
0.354621703291217 0.655740056718667 1.27237097132862
-0.324372694070497 -0.519714696734782 0.389271897258620
-0.722381720670812 -2.45818737263585 0.820682720782877
0.335215575926902 1.04342800294552 -7.559539905184999E-002
-6.410655198648851E-002 1.01238668848392 1.23310827793419
2.49341782993448 -0.779808666302530 -3.679606856916215E-003
-0.176799164366986 0.348316810919487 0.308320174353967
0.483488032033558 9.224189613201289E-003 -0.601716127620078
6.384209276209092E-002 -0.419412614615840 -1.50342445665133
0.612518136966694 -2.09883041396703 -1.90106094443251
-0.474760864694448 -5.718799260417422E-002 -0.885578333384060
-0.147207617114599 -0.333736251402423 -0.921124566232763
-0.234125587277837 1.45812907522628 0.715294484314761
0.143068612259183 -0.396368520446505 0.209034517371055
1.30345857491229 -0.849876360872172 -0.838451391946542
0.752149298647634 -0.848893782782459 -1.14911913963978
2.68820140385164 0.918855995185143 1.72083075857159
0.979823027617898 -1.21286402099537 0.784847654725472
0.541565374523663 -9.202798739824704E-002 -0.929660256538230
-0.213846706501556 -0.962137887399316 -0.377337211814046
-0.498536924670316 1.28476998574334 1.35787399732153
-1.10557028149112 -0.663672124873260 0.775781293621257
1.23103652944586 -0.287163574643158 0.209640559793346
-8.357719038325208E-002 0.284189871790063 -0.247427605919446
0.154463897490795 -0.201151044166127 0.345227136029467
1.48582674966858 1.55131391519375 -1.86318657995823
-0.152979365515333 -0.671516089593538 -0.210890071240998
-0.210802493479382 4.18052639143456 2.59428295312140
0.161808825443358 0.325621279169041 -8.704335023974016E-003
0.605169557318658 1.67247751541224 -1.465085064314049E-002
-1.37643468371723 1.03176965240266 -2.86005108796197
0.386540988518745 -0.718785439240674 -0.353822557451717
0.428443780609521 -0.206374855689032 -0.557588597629961
0.398650113227507 0.358260696469634 0.619804622265985
0.923836404085784 -0.922759396557938 0.639886921394779
0.250488279441242 1.09217756916014 1.86454761962950
0.970935020730292 -2.50794082823323 -2.64804740164411
-3.50305710345224 0.238096086694507 2.46424722162905
1.91044716066903 0.148729234287165 0.431285716411542
0.717136619548309 -1.37487809307126 0.535684212745411
-0.810815223036086 -0.311964611892462 -0.814555711297583
1.21958372140584 -1.26324277527686 -1.07128636001194
-0.676821359650942 -1.90816641140287 -3.83209028089720
1.18778139426781 0.866952573697727 0.975242303998816
1.64229413247060 -0.443834039170063 1.16167614277863
5.278200417368630E-002 -0.802647960426414 1.22554134852375
0.927797990231268 0.705212238464068 -3.726518988597212E-002
0.120168042856818 -0.354043586633338 -0.485594714328410
-9.055984380080783E-004 -0.253120120998734 0.376177151232198
1.66121775020485 -0.209745654509771 0.190435786074431
1.47448087306982 0.844288416363282 -1.13856859473138
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
8.70681790310569 -31.3967917377968 6.89310498204577
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.59231795468935 1.09540236094517 3.24634778383684
**************************************************
Configuration num. 19
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.316935487222265
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.87050058360320 -0.141096640117713 -6.624360389961995E-002
-3.298658774243783E-013 9.93876989262804 -3.513147411444096E-002
-1.677817397973892E-015 -1.022009068619439E-014 13.7452806048369
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.76671101902345 1.28715282259585 0.156892958348382
4.06157166040827 0.741037759504325 5.24177490364738
1.49961541545668 3.82398207694309 1.82857311046715
3.83071833696596 3.25751875207152 3.45674473099305
1.57605461005791 1.33273583434338 6.86720707692180
4.10415228993713 0.984463326602091 12.1190919265237
0.972310805994508 3.94667813684208 8.43149400226812
3.35148697989618 3.53509083144907 10.4076971752991
1.55885859727742 6.53238133980435 0.143392351672810
3.92109996181054 5.70292302988613 5.07516359357692
1.08572707087408 8.92568516020590 2.17419332843705
3.78847358844064 8.24601463495433 3.49947995323375
1.34266276471618 6.45444882712823 6.60518084688570
3.95096677813331 6.05635923116573 11.9222252725735
0.787456540635255 8.93229455309551 8.29804110106334
3.35617283129918 8.98985440647177 9.85767426494086
6.55807371907982 1.43214515036577 1.028633652888893E-002
8.88663885917771 0.724435556294875 5.29370903493012
6.32188422345286 3.91737902579785 1.61254538821033
8.67131039354594 2.35964962086310 2.59233690010400
6.55129151388415 1.40712632656600 7.05618951713253
9.00959788621027 0.710126283494937 12.3130789641517
5.97830312760533 3.98758679415737 8.76816595683192
7.88301385057040 3.19352110728923 10.5893499427762
6.50525187264904 6.50158864704301 -1.201333176887668E-003
8.75284225425129 5.95626311734136 5.18793618662513
6.02757679633502 9.02734528430584 1.65959351168824
8.31411595864955 8.33325711527735 3.55909782487417
6.33099271500815 6.40710087311295 6.74450077622791
8.94784210396147 5.78561988208918 11.9278083700338
6.26824986123814 8.90443093599356 9.00892785183334
8.46440217227692 8.38535255723407 10.4307499966608
1.32706920703274 0.444407781853172 1.57237037874532
3.58676446502742 1.69736688002214 3.98104289623458
1.82723842454650 2.75610985828683 0.678560247653823
3.83953149892644 4.14540147901822 4.84972748396805
5.10559678551977 3.42516230163486 2.48407552282679
2.75559385590062 3.99085945410352 2.66954045919136
2.91951655221681 0.716481971407912 6.39391090424809
0.605194060380261 1.16593353773530 5.63194228690551
0.782790815256387 0.639011553462276 8.13738947532452
3.32428896010754 1.99830711898532 11.0515849977949
1.56631917298475 2.93579020138758 7.18538657690404
3.85221757513180 4.43989175950333 11.6558534985779
4.41458815006795 3.62432763312185 9.18000653683369
1.97361035448667 3.91183917004199 9.73038724505338
3.31979086078572 1.17737982448010 13.5548353808763
0.519779626955013 1.53201238424489 12.8773468440082
1.19541571208854 5.32875827586787 1.15750111350185
3.74953350502226 6.62868332653147 3.72232908365626
1.36767228824887 7.90225432037409 0.939516790947080
4.43443255017761 9.15837897712509 4.70802634457281
4.57228326784559 8.49414921793467 2.13337902913391
2.23237011631615 8.74602700296332 3.31704977758097
2.90077628063404 6.13363494053566 6.26593857099116
0.484100950477484 6.23904426149318 5.27087805143958
0.971398975807016 5.48062229331752 7.89266003102371
3.52019760286249 6.86355657302185 10.5484806100884
0.866132583190106 8.02861887794080 6.94592621144917
3.85226371600121 9.37306679896636 11.4878034688481
4.72762266415622 8.60860953939189 9.11774832713302
1.92320144729241 8.25939139560987 9.31894402005662
2.99768233243739 6.36206510284847 13.1573656570593
0.537147780010899 6.35941976973060 12.6449411338108
5.94188358405893 0.712671964772006 1.33865299065434
8.38662355777184 1.72008047573748 4.05191065692978
6.56897280359096 3.15788433223683 0.183904713676118
8.34148024326983 4.48296652291052 4.82370020056818
0.291941655096427 3.13344771766407 2.69216860763633
7.69004059217113 3.70633991329099 2.56384973272479
8.04622131827368 1.20668193989372 6.55567110317109
5.45288180716903 1.36331721098171 5.89471654723429
6.19061361299352 0.480240809401660 8.30984401646217
8.27235495178508 1.68712899478204 11.2087860803130
6.76081947129990 2.89237684671118 7.77535598125381
8.99125506267952 4.21304234197977 11.3794827083860
9.23898493430407 3.31912467200394 8.80432857306435
6.85823092832466 4.48875897137829 10.0748168518560
7.95403600825900 0.610364618267470 13.5877481870645
5.68065169790913 1.24793993674464 12.4020476779259
6.05040188889340 5.53565162208375 1.20016383385869
8.08756585586495 6.73876219310971 3.97471164185125
6.50556567271221 8.24836612704349 0.365338058068549
8.77809293281247 9.07041230645158 4.92484123575510
9.52258270989767 8.15895103699471 2.60864656957397
6.91261092816686 9.03509315227336 3.06222761434420
8.01837576058693 6.43894425417848 6.60053050560073
5.55100850819470 5.89239597449375 5.41931462316774
5.80359617498819 5.25781387656705 7.80839088052128
8.63010625226534 6.72071013398269 10.7725712384675
6.01495829156916 8.12948037626180 6.54998507300921
9.17848229708411 9.06238468588153 11.6731130353143
9.14591331233338 8.56601119652329 8.99131234951745
6.98895396252400 9.12660784321741 10.4811697383781
8.01857154733551 6.35296008855029 13.2318203758408
5.51239083838459 6.33398056815516 12.4327622783411
6.75117158520339 7.68357520951845 8.29891929616183
6.74860728752740 8.35912690263361 6.10047125983703
8.67307234379254 1.42351470401806 1.64627191039874
7.91248551092283 4.29061164666828 3.96265219345317
2.76075691808237 0.481487065820355 9.81918716533164
2.69261806890443 6.57971051450312 10.2073676088089
0.600371836672815 0.728620587013136 3.35990685292877
1.92629974375036 9.62228455212840 13.5381147804037
6.70879183362191 2.10831258757738 10.0988560538341
8.69909139917028 3.03194487676641 8.06292148923182
==================================================
Total energy (eV)
--------------------------------------------------
-768.991415189706
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.19671959046040 -1.34048419918159 0.139753068077347
1.37179325795938 0.127245617113093 -0.300964199924111
-3.83664236911399 0.679289155322106 -3.26084085340954
2.36065295595880 -1.66458514947144 3.22057175402757
-2.13108056631474 1.92351464278590 1.35375857082330
-1.33112349969181 -0.963548084891625 -1.17171179686513
0.374810397850796 -1.13145805311571 -0.678844370625638
2.20034984216854 -2.19210618508820 0.755001991921692
-0.916323023698988 -1.25610413464991 -0.910492405046520
2.42066949460132 1.57810407472551 0.174211715876980
0.417238612123784 -1.56656989852149 0.632355933898806
-1.16654618733547 5.731194267834663E-002 0.358787809563660
0.182857787843441 0.688143955646319 1.06650042875107
1.95852640385811 -0.660553417772509 1.32408043375631
-1.56131341984895 -0.840909169139305 2.29056991509073
-0.912580607927573 2.08918608517918 2.18250904959794
-0.504417374198509 0.758212713524161 -0.243956583372242
1.14121345099638 1.39312770349656 -1.80922644133232
1.13753858110508 1.89572285637170 -0.413288258997048
1.03823924018079 2.83836110466429 3.44396224728976
-0.678294112642663 1.56853855472157 2.09312665822100
-0.470155508238494 -0.807818197137588 -0.996459689843203
-0.340669536482222 -0.680233123671684 0.483442542661882
-1.22103685177269 -0.491075595227786 -1.04232379347919
-0.332904286045232 2.71580848750334 -1.72645439632274
-1.50382446873357 -0.398228221483629 0.398332305529431
-0.505829507564333 1.51103460511675 1.17534143695839
-2.60880497190915 -1.74431692968140 1.67474205380494
0.572343860503264 0.185068739957312 -0.505242519084177
1.38540022407426 -1.32473286246720 3.86991322519020
8.616426699329721E-002 1.52847189944882 -1.00121414892025
0.104976030198394 -2.26712147310157 0.819420658621897
-0.986827718715283 0.547075051835617 0.233994126973582
0.414219854625163 0.528306141843069 -0.202062604387246
5.465405866904788E-002 3.10789283381442 1.05434433880387
-6.344307708875059E-002 -1.95280518857814 -0.717158152489683
-0.182127037506623 -0.739875983327109 0.653869034954942
-0.252792024334211 1.56177919209290 0.398027829257470
2.30842918897562 -0.885890703586456 -5.721708190516021E-002
-1.89641190794051 -0.407929750332687 -1.82279079285418
1.12165832719934 -1.45478389689216 -0.285264440522557
0.716083996319483 0.906026533746923 0.285027524037300
-0.386217692638657 1.37921673683912 1.89411682442933
-0.442519656836750 0.739700079795550 -0.339813582648877
0.937047441071747 -0.285606138061794 -0.323938572155187
-2.43976161683680 0.340202457198736 -0.665365390653889
2.45273120491729 -0.653298037676413 -1.29134332972660
-0.501734600101651 -1.06151867608542 -0.960283573634528
0.159641366530450 -1.80427121230166 1.31740562207628
-0.241196563946335 1.757603924484046E-002 0.776742675442769
0.602481485286459 0.337535270176082 -0.403176958910535
-0.930772962781241 0.406080417712723 -0.285535774890767
0.238318315814569 0.157018558300451 -0.875226278079613
7.468625040049638E-003 -0.279231397178095 0.254077482282487
-7.781845574995144E-002 0.667617795940897 0.165279734202550
0.415584892945407 -0.411440455405921 -8.011298085490626E-002
-0.212593296222318 0.120947833352415 -0.476938160858946
1.80229249073507 0.567830237036340 0.964148985216932
0.901772440147266 -0.348269621259009 0.294426783395905
-0.100498729808132 0.398585541869709 -9.781760503496055E-002
-2.09432687405494 -0.745167308672431 -0.285071663004923
0.227943260003511 0.326825937912774 -0.392504576410598
-0.179283969950595 0.731687212024056 1.16990191530414
-0.413246170202399 -0.416052476182192 -0.953161197230897
-0.250506577132848 -4.151228350392893E-002 -5.524240947799208E-002
3.888214148058078E-002 -1.52986122352602 0.924241946542950
0.203559180335647 -2.25516870980508 0.413621771747359
0.129430368584976 -1.90602908724112 1.22859726039792
0.681092816313265 1.09855871856563 -0.108213680541046
-1.22662786383218 -0.368187219944060 -1.84413375717819
0.757998995042547 -0.859529459354049 -0.121070518105916
-0.993028823185957 -0.185440194744768 -0.857428910235688
0.651588723988381 -1.74917004477583 0.402242236940448
2.05919719324301 -0.104737013273586 1.23737240788157
-1.03513713210907 0.478150068609254 -0.173657320592726
-0.757417751704420 0.128394537348488 0.947453178081554
1.98398851955013 0.568918508172951 1.05097869257471
0.530143079184694 -0.600260424895251 -0.233197694669845
0.651731784116396 0.637313086524328 -0.816087971666446
-0.499813090128679 2.210190647623150E-004 -9.471676054277473E-003
0.406239215974942 -1.32675255312909 0.991171435723636
-0.854018794622468 2.65809924911184 -1.37862657972376
9.349533295375782E-002 -3.29421035364602 -0.359782272280161
-0.532715624900501 0.987285698605556 0.649911624676798
2.35379809041696 1.43481839561365 -2.39666757013863
1.20423501587269 -0.760823662794174 -0.698836106211114
-0.669637350365874 -0.576110638488569 -0.121041505576437
-1.29533194891671 3.123297398548523E-002 -0.320957040297864
0.326764734431507 2.73531969011935 -0.691677516740873
-1.45997353798557 4.06616552629214 -3.99686202385558
-4.68032899042146 -3.08053378328757 2.86798899680844
1.35437264480666 2.94078703901236 1.91850265301248
1.66395106713942 0.446871578411933 -1.40419139462982
0.121423529916141 -1.24284122483584 -1.09510806014866
0.147622062569821 -1.72532881956295 -0.432249550557670
-0.941693707311106 0.194363603373739 -0.149824392945976
0.831305133334669 0.411585271615586 1.52874940821837
4.62057979158211 1.81647573431076 -2.93242359273189
-0.578044236448325 -2.06340829765229 -2.46778804688344
-1.050532890377505E-002 0.117882832907584 5.369493186342610E-002
0.714100619540756 -1.05006164493255 -1.15145228858179
-1.96453945669501 -0.604127528260988 -0.948798061948189
0.463204757521213 -0.258022083518409 -0.898424116903484
-0.425372026191142 -7.855358744647332E-002 0.205459272656576
0.598202435267166 1.67515109202381 -0.208847907652690
-0.917588907198496 -0.345488761935910 -0.904090540607377
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
12.5064823824322 -47.2121161768505 15.9457819443033
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
9.20467453476857 3.27384305712496 11.0930419002882
**************************************************
Configuration num. 20
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.316935487222265
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90576322127500 -0.184486145737797 -5.256997632293055E-002
-3.416865053337117E-013 9.94556703606412 -3.916996724710466E-002
-1.722284430793403E-015 1.840123549522838E-015 13.7472426058104
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.80681744540648 1.29420299695244 0.154587837157355
4.14609537998285 0.793286803262774 5.17322425774742
1.39873687053687 3.94039923383209 1.68135772916383
3.88733631984849 3.25978908268248 3.47009129587685
1.52440891748908 1.44241835810404 6.81328999735086
4.09195009171912 0.999805469024859 12.0611907925100
0.922903973891273 3.92990095967121 8.49594899686654
3.38181623898913 3.50426398383344 10.3711936219848
1.48018686587343 6.53303527291836 6.209571006530035E-002
4.07120655317784 5.68014913651876 5.12885753166007
1.16042257751411 8.91714288576254 2.13336311529465
3.77151212610717 8.22578066030341 3.57170750906045
1.37301541425400 6.36711054282487 6.64053970711538
4.00470475583771 6.05840826641953 12.0446250616506
0.717737147215595 8.88595702244890 8.38580847793495
3.34955615567707 9.03088514475325 9.93160726300677
6.53502123915719 1.49869241932013 13.6603856986222
8.96163336078004 0.689233464229419 5.29105994097282
6.36701953693927 3.94845634725057 1.52518662756659
8.74616772255693 2.44260938080130 2.68595793096346
6.56126507716479 1.42275508764806 7.12837599357715
9.02184850262999 0.639950918387629 12.3889900312476
5.97199022927201 4.04652608435009 8.71461437881038
7.92143756318216 3.17296773283358 10.5862111661415
6.43805840990339 6.63573018668110 13.6839539490161
8.76100645127019 5.97894604572356 5.17276745344620
6.05885236634046 9.07320753794126 1.66513447769358
8.33603101863505 8.25084156397410 3.60839713562747
6.39462236006922 6.46054989524441 6.74110997356877
9.00707772018849 5.73906446000498 12.0197367626435
6.27151880120852 8.83351455618290 8.96856571669390
8.52057895167056 8.30775137710851 10.5165855435610
1.37248401233363 0.417569388278302 1.50607651418387
3.73163074049451 1.61815082401542 3.82569966214683
1.84063475176411 2.85444887133579 0.599509645529880
3.95725790298957 4.05888275960274 4.87791978128644
5.18647330314468 3.42779173956640 2.44081890201636
2.70246424511867 3.98879538886678 2.58775309424713
3.00470286160812 0.780320551875102 6.46071550207113
0.648055259417219 1.29549613284646 5.50551915807814
0.873766652459911 0.584367837827802 8.14871381744051
3.44799786328852 1.98709367963342 10.9185102403041
1.50165392189633 2.89529236919253 7.34956875721844
3.72984458799649 4.49189252049674 11.6308191657339
4.48747768739040 3.61937488729897 9.21519714864162
1.91520594486595 3.94968900979901 9.75313013934568
3.42188401628745 1.09512337030743 13.5302286947001
0.534490801946787 1.45178504379597 12.8873141967017
1.20339949253943 5.35436356572576 1.11673693599146
3.71167838467625 6.62660906303885 3.82492938624651
1.40575865383670 7.83524364574498 0.859841516696585
4.42432480767117 9.19650372999186 4.61618988863991
4.59058648340095 8.40833103678333 2.18581897315897
2.20258626120136 8.66340389452231 3.27555529484532
2.92186743950993 6.25231077190619 6.31118121161380
0.474459613096641 6.13052009190679 5.29236129224928
1.08888130261511 5.41522565746714 7.91598670486764
3.41677472901104 6.79432060445903 10.6485599277415
0.915199561306040 7.90093408743597 7.07838644090093
3.87919599434456 9.46672241705345 11.4757469687712
4.68331776117940 8.42513621059302 9.18839465169018
1.96193045439583 8.25987604520873 9.27113338993291
3.03257212441285 6.53360971077782 13.2812228208062
0.635533091179276 6.51796694488541 12.4100697699820
5.92185480463839 0.666900141865005 1.22522010786865
8.47871512052501 1.69262789568250 4.13966198048426
6.67812419605011 3.10142921032717 0.142315614533852
8.45614304669091 4.44940978342452 4.89292878083599
0.395092000982917 3.14057574488197 2.72279033155240
7.70033821591911 3.73327218554899 2.49087562696355
8.12035237379158 1.17414174207597 6.59246174996523
5.41636853167341 1.40366491848057 5.91185747046115
6.24462439539897 0.467224582427474 8.42727670771829
8.51977536433246 1.76277968298868 11.3469938969346
6.72622754051790 2.87691584222281 7.86587765275306
8.89235978029813 4.26654811627743 11.4736898026491
9.29128198131694 3.19678168993750 8.86346315596148
6.88836420488935 4.57224114192604 9.96817312636983
7.99952601181920 0.659596503721606 13.6262655557601
5.58890321129289 1.34605786989658 12.4182778250481
6.24227308009570 5.49516234137739 1.23415635237057
8.02365181452800 6.74988030410454 3.94945643832820
6.61571222148330 8.10147191313369 0.459061632941907
8.73651221203712 9.05068580105053 4.91931894516419
9.60915404790512 8.23707010584239 2.50723979043407
6.98010987857000 9.03772999639559 3.04091212707157
7.97164383500119 6.33622144341404 6.62729463517536
5.65799831889091 5.88111050128315 5.35426533066247
5.81072794574205 5.33287188891065 7.76938186180071
8.57297716383936 6.74666557416293 10.6037058237987
5.93348742671954 8.08553955336492 6.45290257532636
9.26091498481594 9.16775649501177 11.7568265701934
9.12484433324533 8.50159526376942 8.92326053112517
7.06375796595344 9.07499374601343 10.4255836099938
8.11151874913548 6.31551943510824 13.2294869412234
5.50351458121091 6.37816408240405 12.4152145329546
6.76874090645036 7.80230790319577 8.07270815955444
6.32923293043423 8.65892438333749 5.85986708297080
8.32603346742307 1.43994208211989 1.63769522823487
8.47437654919571 4.17807612421162 3.95459013218150
3.22548406428084 0.472623477342157 9.46514586135634
2.44620817378738 6.93329011190933 10.5220829259015
0.871616435768879 0.708390066731545 3.33326326207418
1.69323061928551 9.77289672539180 13.2115727301015
6.82213237602226 2.25611589267562 10.2971219476716
8.82810913100523 3.01103711303627 7.85834390157153
==================================================
Total energy (eV)
--------------------------------------------------
-768.815993792461
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.266151451998903 9.654948156651953E-002 -0.281918787536787
-2.13672306087925 -0.948545576749069 1.36724839210706
1.30590327692252 -3.81927968595618 1.54373571677620
-0.408535483143163 -6.321574185002522E-002 -2.17637492194774
1.61532526411979 -3.96931336127117 1.98159364250819
-1.63485435180311 0.502947464191084 -0.254763004687702
1.27965374048550 -0.524271752449937 -2.679907574977418E-002
-0.267162092033124 0.740144759494233 0.466253229512448
1.56490770500820 -0.737238658393805 -1.87735608068250
-1.13541653299719 1.09990229911111 0.525057474488473
-0.345088637457721 -1.80353757538977 -2.02669663515547
-1.41805939867580 -1.09376162847932 -2.48692778688106
-0.606836742493349 2.08840901200699 0.400437955915530
-4.22090111984473 -0.455849241427195 -1.17657428177178
0.624020645077589 -5.248396975839256E-002 -0.779381892570943
0.929522656605030 0.213213749339344 -1.25078876572018
1.41530813230773 -1.69373487679761 1.92776227977158
0.520430367688462 1.23746959905552 -0.362384407638262
1.48126506841814 -0.639990291122818 0.885370498856143
-0.910429207148724 -1.23793597100348 -0.288173117971575
-4.093942212663538E-002 -0.125691992262738 0.814933570983375
0.604662334525115 3.16121654987325 -0.407911911341887
4.626408210715532E-002 0.880825086012041 1.21648951771909
0.112262485264570 0.908767093443929 0.165735948256824
3.82916698178802 -3.76086856488015 1.15050880041543
-0.904143437389742 -1.24937405343039 1.41227672107908
-1.57137886099872 -0.628040782170891 1.57004284746724
0.207548719269958 1.89727171708660 -3.64865546394170
-2.03900127020693 0.206944661051348 -1.61504659577909
-5.355428906715819E-002 3.69311832185523 -2.23403369633513
-2.19505981970441 1.58106079952514 0.877179575215789
0.606314748851430 2.21742815204638 -1.09344915507984
-0.401818810769165 0.732778517912011 0.489090208620380
5.502509840811168E-002 1.56122294559389 9.092504095032819E-002
-0.172212680368445 0.214952077997074 -0.719371647249687
-0.322842157013653 0.347582520780375 0.102414898164510
-1.60483570190505 -0.739821568525950 1.21529799549117
2.22073865917845 -0.223771067915019 2.33729729597478
0.242652701073893 0.674078382847216 -1.55127814481115
-1.74819521149862 -0.891143068438065 -0.950089668768766
0.518631179852378 -0.895083968596028 -1.56144398298676
-0.108245455122154 0.247778464562965 0.925839400087008
-0.174465031399209 3.03045724117797 0.823570418685987
0.465910265392921 -6.654305212970558E-002 0.501246721343921
0.228582583189580 -0.125710664192490 -0.855833324049005
0.505340928770986 -0.869655319263410 1.17316833016541
-1.03883080475650 0.531157493693759 0.164365506056496
0.348262655750965 -9.927602181016872E-003 -0.230912150635116
-1.68556421291848 1.47666743684136 -0.895245539871885
0.117644277700804 -0.486733366223902 0.783506931783293
-0.518551497935121 3.68537682854437 2.26342558787546
0.188275812670771 1.81299027338456 1.95467045113352
1.68479620919134 0.868191342079841 -1.47138484579509
1.68221445261420 -0.389085182605952 1.65942395125117
2.93075293004720 -1.21531438762890 -1.71462055566593
0.417604814982994 0.712376662700516 0.390431478655022
-1.21979517287086 -0.145892164052112 -0.227545075459174
0.327772561834720 0.729407228072322 0.729342655934681
-0.115726337829009 0.128361080808264 -0.323625522537566
-0.747068654789637 -1.87541280824635 -0.641883966052391
1.22004581606550 7.849650513921005E-002 -0.369464053200039
0.576480324820469 1.05862199137664 1.96303468537976
1.08743489633785 -0.966809396966861 -0.280787609722439
-1.19549730449988 -1.46242516632399 6.763804583614705E-002
-0.226422357036667 0.323770445335947 -0.356571957859468
-0.388591417351971 0.410396494591662 -1.46043133422991
-0.332900507539288 8.674995012306340E-002 0.580481498255858
-0.467139364602621 -1.71955759393317 0.407270383401453
-1.47180479191406 0.894885857825153 -0.388305133330560
1.07277881607885 -0.600693174381394 -0.154014136035512
-0.976304360260651 -0.492304523804564 0.383815432971802
2.58852698279062 0.273270028063379 1.18672919510272
0.303246162743185 -0.843836931051687 -1.29663154312404
2.990950981647873E-002 1.02342686132265 -0.753807186553279
-0.366988679981043 -9.987400210037493E-003 -1.03777261153137
-0.230461444388866 -1.70306705961788 -8.906746872936987E-002
-1.19162024372519 -0.100158241222337 -3.05885338360459
1.27350538258221 -1.92921996355444 0.243889704737242
-1.75634703674890 0.515953144501492 -0.316012648660793
1.30526281020957 -1.273716047532873E-002 -1.47121414713025
-0.491573626429481 3.09165412709414 -2.44990439634246
0.116593303724763 -0.584229438833377 0.227459293332934
-0.717910396914825 1.72226203116483 0.934392957488024
0.505454500353464 1.22140632826828 1.67297641211124
-2.46054349028567 0.470341696042913 1.36564925601483
1.09004002644491 -0.747422296672657 -0.684484288892667
2.57535022588109 -0.208531657028981 -1.32126769893382
-0.199226667684420 4.174550693631770E-002 0.649500515541767
-0.245821857828350 1.86620585062402 -0.434195026382703
0.666719746040316 -2.61941481701436 2.65296308645736
-1.92514092276149 -2.64947529643908 2.53747797715346
5.830581647841616E-002 -3.28494068001229 -2.08209585293268
0.294772970930961 0.514307104606476 1.61318448186382
-0.180201639626951 -1.20793514458160 -0.638684875215294
-2.49631488560721 -0.380675446469476 0.613205803991369
0.975019993656225 0.338789748615659 4.591347740052126E-002
1.04943419846923 -0.127734348372410 1.52952453303503
1.50567125352031 1.46380115189243 -2.44478203448098
0.803449945727372 0.664055160857196 0.799448872336186
-0.607799339793767 0.559238307459403 0.299158389882721
-0.404112629624269 -0.496659296988077 -0.381527169867387
0.240496936736161 -0.680924449299784 0.193327693496735
0.231482867306059 -0.146619610144141 -0.804406142316979
2.711555503149604E-002 -0.589901539915258 0.442113423995732
-0.567921703993527 5.785599619010554E-002 -0.524957714566708
0.693900304295748 0.348379686973231 3.60681358336052
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-20.5989950559950 -4.59459591024019 -15.8011674748368
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
17.2992009880524 12.3514274002933 19.2240675033950
**************************************************
Configuration num. 21
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.316935487222265
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.94252306040831 -0.222136954644304 -4.371706936807853E-002
-3.392187710701790E-013 9.95359502292933 -5.047083060009595E-002
-2.165407887520659E-015 -1.012017039743532E-015 13.7441280321640
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.87860422042809 1.26259751078680 0.127854833823084
4.13987776943199 0.877384023664430 5.24012991331971
1.48363833562901 3.91341220896380 1.72969734740277
3.98770550643954 3.28853235437461 3.43665397593598
1.53231510654138 1.33499046541698 6.80467460422770
4.13439422250044 1.00016537116478 12.0231335454516
0.934989719195561 3.83064701903909 8.53637885403547
3.45957750817620 3.51859414704946 10.3552642871853
1.52229210452835 6.56817843059505 -2.442165798142575E-002
4.07379538974531 5.65232506401944 5.08881741512271
1.12572396686399 8.97436463853950 2.09597704314330
3.78153775843305 8.25431936731543 3.46326742498437
1.47660051374810 6.37685503978554 6.67916142356878
3.90999348768294 6.05060811338723 12.0672582515725
0.759768291276500 8.82635327106782 8.37217314978855
3.47608636843294 9.03724137145253 9.83837020036675
6.55483812106793 1.37704881650782 3.849724421694600E-002
9.01776243268891 0.727296612327411 5.26927813271352
6.44780572421734 3.99915232938310 1.52254242677898
8.83948126929594 2.40616724444693 2.74891773528604
6.58316346965782 1.43370823494512 7.17356183256839
9.10127708314208 0.679651747894032 12.3437334404312
6.00179265291016 4.07525345706180 8.69827156914559
7.89325959841670 3.23607800093606 10.6424986750872
6.52301322922126 6.60820772044017 -5.758693578746496E-002
8.78588451760170 5.89071968607819 5.16440452973155
6.08203680787677 9.08591865522050 1.76771329189219
8.40190809786832 8.27492641377563 3.53917014665892
6.37650924133784 6.54060916807976 6.74406471292581
8.97175455784808 5.85989751068702 12.0092524731706
6.28213467393513 8.85279101512931 8.88766063540177
8.63489861831754 8.21408501856139 10.3980058453165
1.39173659724267 0.479801729912393 1.55256393207709
3.95032875589186 1.73373141651518 3.77780112230316
1.87288267331843 2.93343533845963 0.472075512898019
3.98848166208357 4.01824645000036 4.85024919105059
5.32295608508564 3.36470413885333 2.51366853782632
2.81698649142871 4.02666235976853 2.67622621051741
2.99323349574546 0.894066244150719 6.40319577406655
0.617156625113905 1.33296468660048 5.43427439029369
1.01388633352993 0.436429701613993 7.97938659014793
3.57725121112255 1.89182204610604 10.7585094106836
1.45873569285413 2.91588200759017 7.30883566620629
3.68080421894863 4.46250028742038 11.6094530790925
4.50929077528339 3.53416095728181 9.18549179418123
1.93914609932280 3.80487861535409 9.77102944513856
3.41846822505585 1.07048706740723 13.4565219422590
0.614932812677088 1.39034598113349 12.8665920593507
1.15846224066495 5.40230442872446 1.16031239652179
3.77120663046229 6.68369277381909 3.87319344149157
1.37600996338120 8.04306533460159 0.756110129424303
4.24745894829123 9.21039172845665 4.71544367859023
4.66888917371228 8.38951422841637 2.11011721005693
2.21619282472606 8.61101112379426 3.27630759089171
3.05521069834889 6.19384426630651 6.18166726985264
0.516795889051189 6.11712224461699 5.36507970066908
0.958600336357255 5.28722524137178 7.81725510621456
3.28203271941488 6.88400194368755 10.7718599481600
0.984594053741928 7.83195278057421 7.10896122955051
3.81886841000109 9.50969766131291 11.3958735172687
4.78299426252230 8.30481973958371 9.15880787668776
1.99841389507561 8.32129371829068 9.37163976458035
3.10316278372905 6.55320283280157 13.3345700593096
0.615954805856636 6.44684368074293 12.3369726077687
5.89957538752790 0.714157539331865 1.33845371629839
8.46834834495906 1.73309043481115 4.16793245806998
6.60227385558913 3.03017236568016 0.188354051983150
8.45536305974307 4.29776632346834 4.84452412900214
0.376702258174644 3.26114545417058 2.74909111470918
7.78350754810827 3.75039253874266 2.53604615121026
8.12737408670294 1.15004070200746 6.63794604285891
5.55760903410566 1.40000265295887 5.83667366662561
6.29176146620193 0.454927560271441 8.47259800352294
8.63092116956312 1.80155974560099 11.2740107340178
6.57764752008313 2.91550468772010 7.75446524540535
8.84872305038595 4.27081748605865 11.6477607182579
9.28747727139452 3.36778032572852 8.83782875134264
6.88553661350902 4.37168905201549 10.0155102526844
8.08146735669783 0.722116618292242 13.6785173792846
5.74344544839622 1.24953117158438 12.3366404703832
6.25080185427426 5.58760754350322 1.16213965556742
7.96491547181976 6.73093104173426 3.99942528403055
6.55175550768966 8.16224515462810 0.546156083957653
8.78287798009633 9.05228018480954 4.93264654998990
9.53908278029795 8.25057400095449 2.44151573371139
7.07580673375251 8.93230353005455 3.00657041237329
8.05284835526242 6.32806462882286 6.54092791647158
5.64592841647862 5.85686151278608 5.36386389811283
5.89909945457979 5.40147806330660 7.82801604575634
8.55602789506141 6.68222777494434 10.7159760449874
5.72999184557386 8.11541305365931 6.31409230265139
9.33429067928697 9.10640882157874 11.6182524526466
9.21561952204927 8.42324948584493 8.93380868006618
7.11565711668591 8.84001384070303 10.3350947925811
7.97548205710259 6.25939786001923 13.3373659026241
5.52587710274420 6.39601411981068 12.3548388572887
6.70693848910471 7.66057615942508 7.98437871264174
6.42286841618830 8.51541437355274 5.91318814522754
8.45880274638188 1.34532202240570 1.71882044675490
7.53538658204009 4.18787548301480 4.39593912453574
3.69929041979142 0.445349361010059 9.17140010998610
2.25380812313499 6.82285712714244 10.5990316653457
0.846156295113538 0.727628711557379 3.29012620523334
1.84995632347929 9.55931936202254 13.3298455549903
6.55675265691707 2.31824277762268 10.4845029834067
8.73577612153373 2.74727323770498 8.29957976862014
==================================================
Total energy (eV)
--------------------------------------------------
-770.156924678082
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.53544191402518 1.28856952956766 0.666405446026801
0.258798377889423 -1.44544373102993 -2.20202153246104
1.16298604713559 -0.752712614123626 -5.587893793423176E-002
1.12575833708284 5.565324664139422E-002 -1.10508136660357
-0.180817355529956 2.93653535767178 -0.962722377239397
1.32691584765372 0.855878354106562 -0.978226490065536
0.980233357010607 1.09836980739108 -1.94626569351383
-1.46651561914941 -2.49048506923095 4.836048005296636E-002
-0.579577465850951 0.251707518921168 2.67498298757299
1.14604402162489 3.177118369423365E-002 -0.984162467773690
-2.204636398058605E-002 -2.24452326423400 0.851145768701645
-4.106074160742589E-002 -0.611697539247201 1.32541456288915
-0.343250140349475 -2.11103417847271 -1.04276182080166
1.62418305107978 -0.293785805098878 -1.77336038097579
2.05524854446905 -0.411066665180348 -0.329775296260410
0.474632885713011 0.907628051162113 -0.945151245938056
0.573026307266513 1.25183338592172 -1.78069799330938
-2.12612301080370 -0.229108975144815 0.733461373180195
1.33531024585088 -0.934971355096163 1.66806853143919
-2.29673940369153 1.36763175141721 -1.06355396490975
-5.941323309950013E-002 -0.824710385677144 -1.41340520023967
-0.277761439304779 0.207639860415676 -0.594518095018030
-1.60109616826138 0.118301675611672 0.703758077192369
-4.679966623561872E-002 -2.08762893192975 2.15054043366243
-2.90511525295860 1.80830189627758 0.558182022686092
0.500943986327290 -2.22891218189325 -0.491935434771798
-0.781106071368344 0.230333918320268 -0.881102835979821
-0.472145309012027 -1.98325625710061 1.80985415104574
8.119357519968215E-002 -1.00761357347725 -2.65616863070962
-0.829610302405183 -1.67732673269099 1.79529243217811
-0.596540223497356 -1.07048327107191 1.28358519159994
-1.60878486984526 3.17608745735463 1.96961358969818
0.114254674574734 1.47876102733116 -0.130440034543115
-0.893266897871970 -2.55145358381425 2.16315948129075
-0.118514883960856 -0.542070000236678 0.953714995508049
-9.275330812534235E-002 1.63358099874991 1.33684883394511
-0.346525400579394 0.960649450803924 -0.445715249570328
-1.48524165062719 0.305802503304408 -1.16034642893735
1.58545501571187 0.145578863181626 -0.871534011928508
1.10310412134682 -0.570814424732963 1.11324251064756
-1.35628183512177 -1.86005799463789 1.53907341669775
-0.349506949276062 2.02957114550840 1.66442030489363
6.852670108334016E-002 -1.82353308973370 -9.735554673071295E-002
0.669147025115187 1.52031296233241 1.67891087011521
1.64652419358282 1.39389658739386 -1.76056269886183
0.282000254102636 -0.180800491884955 1.01328568015223
0.598309718942618 0.652710631099546 0.253268238559571
-4.113296997306218E-002 -0.449186496952498 -0.602385498304185
-7.531970889608335E-002 1.13747013397764 -1.53455601949970
7.993442719480368E-002 -0.118016401619227 -0.993064181131746
-2.366333979503098E-002 -1.54515529053894 -1.01066566637932
-0.170559734706587 1.81253065794282 -0.500175602042629
-0.944583089957756 0.632451872647034 0.711935176204158
-1.61736854811558 0.448810841137029 -1.26362590471635
-2.36878833435119 0.220312435312269 2.60701793335477
-1.26833808513210 0.255188377862289 -0.545550316187760
0.710403673533637 1.34316095115371 0.130708184178814
-1.52819606833891 -0.158217532467538 -0.171284795144274
7.045886875438775E-002 1.45791628917861 0.449258390929499
-0.577653866840455 -2.44644389665871 -0.690614277174671
-7.328583344252149E-003 -0.441165091526531 6.229534866089030E-003
-0.342239651793722 1.48993653091437 0.453787412296222
-0.871655115774432 -0.567549312804344 1.13222935728760
0.111657222472245 -7.330862090357960E-002 1.26717581920061
-0.236628353991655 -1.49363169663397 0.885582746649602
-0.514539813477866 -0.379171090642474 -0.492646972868135
-7.261198714526246E-002 0.154915571120921 0.542148741912276
-1.41768151335355 0.606320037990908 0.141331260767141
0.589481881507814 0.322683564231043 -0.671501917466588
-2.584889208909321E-002 -0.812828634585135 -1.75998808596045
0.106822192476935 -0.633765197737613 -0.144843200397690
0.855194297608143 -0.446847003818514 1.68731806494978
0.235511946003075 6.284645619479083E-002 -1.53406143017360
0.129119535135045 0.344305292168647 -0.669460526034959
0.689958716809357 0.118605699988330 -0.215135388396884
-0.741378033051062 -0.233180914923799 -0.487070571886632
-1.55187063102701 -1.03422175243988 1.29761731650528
0.733505595853985 1.85388564734418 -0.678373919039912
-0.223760274711149 -0.291377354298287 -1.86788774319413
-0.585363429269620 -0.712859324378478 0.823379480836987
-1.02875873519145 -1.43107081710600 0.688785241928179
1.76845234444732 1.33654819586247 -0.485581869775693
0.305032531850818 -1.29237788341843 -1.68411602930951
0.359850026022880 1.41618041656794 0.296275231890631
1.71585294005357 0.779626636257881 -0.720694067106182
-0.988712382141819 1.25275802308101 -0.259043500203633
-1.61847454922670 0.955845869140486 1.17051662671315
0.963710010227979 -0.130118002462546 1.43052661178485
-0.352359274117194 1.60828205838195 1.978544591037143E-002
8.987709052381866E-002 -0.819840916983281 -0.376313105948962
-2.97840688454401 -3.42081537935753 3.27767169886731
-0.340472771376408 0.245040719456380 -0.224191707325451
1.35049570332091 0.418672020289106 -1.11235721795550
-0.258210016650748 -0.348409254152822 -1.21925050934377
5.22989913022130 -1.02981007326960 -3.27234260260939
-0.985308962367509 -0.169088670770153 0.611235030595552
1.07311272385304 1.08374656585305 1.79758482533300
3.90899323221425 2.63402671760915 -2.67703998251353
0.825376551870302 0.913967825371725 0.872414710332922
1.99870200796730 0.264076655280835 0.811002196520308
-1.05527062199419 -1.18904123095629 0.164621568325411
2.50711029390714 2.877701454713059E-002 0.482995080712169
0.171021420933485 -0.229821212171817 -0.657023558103910
-0.217571830234827 0.286872189750119 0.685256425431786
1.57012895266461 0.283335197936397 7.851358586198293E-002
0.575256022602882 0.357702941928380 -0.306460041751340
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-23.4499239427358 -40.6071724216518 -6.49215976645087
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.78275113206844 -4.64861739689050 -9.35160328621109
**************************************************
Configuration num. 22
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.316935487222265
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.97500631910271 -0.253860206077088 -4.026758984699398E-002
-3.490803903764234E-013 9.96019246020112 -6.060031076720353E-002
-2.270666598659568E-015 -2.969502174743519E-015 13.7515933166287
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.92477712089736 1.28908544948731 9.758009216454105E-002
4.18421528534611 0.844725944855951 5.19883292215969
1.58647531380744 3.91940650679421 1.68659803734892
4.08614865502366 3.27447802090113 3.38692105900470
1.59416476427543 1.32851256688653 6.80540861907306
4.25093128210896 1.00461952756527 12.0583356902014
0.961829079723349 3.81167896197012 8.45335425867598
3.47801506724136 3.42973147799930 10.3154060671052
1.57553904661827 6.62165499993535 8.330941029378582E-002
4.07291217126550 5.61711747061064 5.06512640304586
1.06904024996610 9.05495752855443 2.10890516025452
3.73265764516397 8.17539490986052 3.52284803080818
1.38211301900727 6.26564608079871 6.65768463128126
3.89333155492476 5.98971629535062 12.0367009073846
0.927052884806356 8.70816989896534 8.33567386829485
3.50569724824265 8.96357721974065 9.86762257942224
6.59219964056920 1.34115894817943 2.918186157729927E-002
9.05093996166408 0.660280815489863 5.34010817745085
6.57870170287060 3.96636962620616 1.51632036507036
8.90102689650191 2.51701644694083 2.78987591139518
6.62368222632891 1.39319026382199 7.07899727924848
9.14096272103574 0.577217545901758 12.2506372906550
6.00618822277587 4.10707905542231 8.62578068589884
8.02165436328249 3.19838494456112 10.7413946306479
6.49372575637560 6.62333748580541 13.6805538897550
8.84215115015779 5.73306574348485 5.14858420731644
6.06638477806946 8.98917366496931 1.77246214535661
8.39869835023448 8.19937727113948 3.56631436534429
6.41345678312594 6.62451312613151 6.73763485365093
8.93174846036802 5.87402329734824 12.0603459985509
6.40113987528139 8.74350790857014 8.86925086536445
8.63898092241072 8.28577774296548 10.3624865178103
1.43521203369191 0.544214796935068 1.52248766710702
3.90663234536823 1.75246119941207 3.86457446627642
1.98891744403077 2.88610191405921 0.500003325197708
3.93232286917868 3.98467589996855 4.86504491528480
5.43056733679733 3.44587327949301 2.51116795486618
2.85656044731381 4.01861573904665 2.65539916603941
3.12325846712483 0.846460912329509 6.44436514064738
0.626186050601045 1.30193456416565 5.58782550789140
1.09230648426096 0.228749650752706 7.84034643988159
3.57392154274456 1.96401972045446 10.9155073521852
1.46356262070519 2.93166368984180 7.24908291914087
3.85264706452403 4.39966535337992 11.6621800965279
4.58289335189766 3.62129772731853 9.15677718645905
1.96809166196560 3.65628461010102 9.84097554424813
3.48517864537393 1.01927458669313 13.5052960071711
0.575852983788711 1.40720026462401 12.8171203160120
1.17992210305292 5.42228770206191 1.10848930529840
3.69893527614269 6.54628776628492 3.76510210583830
1.37267274680094 8.09197331212881 0.767424310097288
4.10916304990007 9.27562258453858 4.57514725928321
4.60350173263123 8.42328289931250 2.12180530157663
2.11200617878195 8.43477545876530 3.26232691189618
2.91413861904810 6.03406661648731 6.18263054708769
0.460012420116011 6.17627966555054 5.31741809910812
0.920649114029706 5.35264551137016 7.89711920192455
3.39745561415177 6.93151773686206 10.7302750181017
1.06399023399766 7.85243902297188 7.01784508300575
3.83044630518081 9.46325604899251 11.3732663095954
4.86074173298022 8.26067084495663 9.17877294328082
2.01292233540738 8.28488233380186 9.44995553891785
3.11174643080466 6.41667969012612 13.4108660712600
0.635005801561181 6.42253092533495 12.4253956329169
5.97743870302187 0.611950430584846 1.48153422145771
8.43008477337047 1.75765434556253 4.17442933991411
6.52069012597443 3.00344561808029 0.173686629746624
8.53349856929138 4.26695738680722 4.66791391673801
0.470955816995144 3.31414459602001 2.75208167040899
7.87048421804538 3.68472994178780 2.41811135752964
8.13806179276816 0.980695304049644 6.69892033799246
5.61917831426300 1.37610990662788 5.85738700526797
6.30196063003279 0.380286604712685 8.34325909272091
8.76244699666097 1.80574753202981 11.2328719026428
6.57124834890419 2.90718405836952 7.70877650370570
8.72413554154981 4.24249387040375 11.7092988892008
9.31877794209975 3.41883142172319 8.85286860371877
7.04367599718735 4.32263957003437 9.88228648771218
8.10759500344275 0.709918790924214 13.5076687097220
5.79274223799051 1.17187623451113 12.3712387922601
6.20983830483895 5.56309803547361 1.26533623728538
8.22269024309074 6.75565870467817 4.07375966108899
6.58461476245441 8.19876754528984 0.460050111788727
8.80785936910141 9.15678728364972 4.88910999503970
9.46360275736547 8.33698304412731 2.41008637863699
6.99310930980650 8.77092281995199 3.08298654429898
8.02330868230770 6.32225985277612 6.46363426944156
5.70247944672352 5.77794027883084 5.42122007204175
5.98082913897047 5.50221716695767 7.90429981164465
8.42593581768561 6.64804827266503 10.7523288702467
5.77081805489980 8.11446926372630 6.32045990197406
9.31045238728653 9.05571170845860 11.5484805648372
9.35698792563167 8.36165309468071 8.88747823756066
7.08685374118802 8.72873991856339 10.2906738722876
8.04587160932251 6.28976047947703 13.3003871824623
5.43478077822648 6.47064357434408 12.4568391629853
6.99431985736814 7.67865949157815 8.02985601749503
6.41301799538125 8.82089528292130 5.98677090816909
8.60316565991472 1.60779459899209 1.60284807545737
7.96063294209567 4.53312399969600 3.91608122646115
3.18713295602806 0.331312661142529 9.25777755322700
2.45414734844791 6.82980713083180 10.3789929853412
0.831154481995895 0.520783598131221 3.24754243136776
1.57901819365974 9.66849888939490 13.2477365510933
7.10203833606767 2.07745544151858 10.4023611703590
8.85304572455713 3.14065810651301 8.05997938482294
==================================================
Total energy (eV)
--------------------------------------------------
-770.456892385842
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.06221001763503 0.514407806699368 6.999915855565465E-002
0.257221329806301 0.158048387392230 -0.157991713352106
-0.481189869499071 0.128720052468189 0.205801877312163
-0.302762252923109 0.958174381851397 0.452157022872404
2.28017079691940 0.116722335612112 0.958906074000200
-2.59906494447740 -1.92796676748729 -1.18360659509931
0.694574322824388 1.75134389745071 2.84730441194191
1.26433194146096 1.31815256532985 1.38980253125175
-1.73300611698196 -0.224641636766446 -0.468118164478055
0.755858880642385 -0.332678744558990 0.733559665882173
0.131994114806962 -1.49414540182420 1.42298560082168
-1.63289498247051 -1.11339115303529 -2.77381837433335
0.492989769651257 1.69668773134539 -1.34583969825501
0.967044267384139 0.815885172286630 0.206438708972511
-0.945944644356494 0.311130009528753 0.522919793790606
0.642751845301786 0.418804425701945 -1.26332450649194
0.582258969949628 -0.105578131857394 1.57940116677248
-1.54588914266374 4.65176296685814 -0.800589255749911
-1.53413596897105 0.446007328622658 -0.237666015519572
0.740559989999259 -2.19894521577383 -0.449040470908543
0.245001677960686 0.702068758206244 2.58026606426490
1.325912144160502E-002 2.83774163596814 -9.248620147032373E-003
1.91821182020219 -0.440383863191647 1.64271437270632
-2.24881201811503 -0.645128618783180 -2.47233316022625
-5.938346249088867E-002 -0.169634739073130 1.69896674176610
-9.065841875421701E-002 2.30951716521817 1.91534506306517
-0.331262281443823 -1.472392294746659E-002 0.160508704221815
0.332114448329902 2.69624116726979 0.871594737834184
-3.994439601192579E-002 -2.96706595140309 -2.04021616672522
2.59262171214368 -1.97810258648422 -0.937435746027417
-3.76925440397195 2.05836600921756 -1.43246803705777
-0.680588959251511 -3.62570264717770 -1.10529423265867
2.406085519037649E-002 -0.178280703688702 -0.294049543459561
-0.206244487269546 -1.45025254601847 0.245293982650957
-0.391846966393017 0.374451617339921 0.111401106179094
0.632369383025945 1.26633016815964 -0.124606537907161
-1.28411831780138 -0.284855021518803 0.886156510993899
0.670543086381570 -6.019509916008745E-002 -0.476954452829367
-0.537237690838459 1.16817176637521 -0.404113504328457
-1.29773365972377 -0.242077966917871 -1.99623102231166
-0.330366204493161 1.56634659108054 1.06093399146039
0.650084294005291 -0.827701613368506 1.19060687876236
0.665346076471202 -1.92782500100272 -0.317923527898343
-0.504683972549270 0.354059937945479 -0.937771787806732
-1.72946298481050 3.954789478463856E-002 0.141147354019148
-2.39222858535201 0.651445120150349 -2.32025407553405
0.578549313437423 0.359570979007863 -0.735548568208761
1.83686196470212 -0.632235746489961 0.253774363058530
-0.109239014693643 -1.11167339809674 0.629773514354341
0.922950706790047 0.590488477785463 0.593407385307309
-0.115216885187626 -0.582310466375905 -0.528445966303890
1.20213021334285 1.04366176737212 1.55680538758669
-1.13419452784591 -0.300780946063779 1.08535322350083
-0.534329512635381 0.615350243445739 -1.04822350554072
0.657637562971745 -0.166925326825416 0.496267826310988
0.147361382349926 -0.833340988340574 0.311285308825172
0.479335415680422 -0.316048517035613 0.500918320241959
-0.665108246262626 -1.19676549358948 0.711995876062320
0.685997230082948 -1.85852145622441 -0.512656612520288
0.653503076885695 0.654486627258517 1.22584743515141
-0.282503878288052 0.530557722302988 -0.481854534667080
-7.709591950022979E-002 -8.168376123845733E-002 0.425783577877952
0.302520776114732 -0.331062322107307 -0.768978242906780
-1.39182864835774 4.683452844579612E-003 0.714035856805067
1.00310327311769 1.46434771061661 -2.60183743117389
1.19316120930571 -1.36743875499223 0.542051634873662
0.567033003071277 -0.366354917781076 0.544335220783303
-0.348542045211428 -0.643063184648258 0.421647405223888
-0.494049667082068 0.255503467149580 -0.556737428490480
-0.100757885548626 1.95654083407646 -0.716138668136926
1.23443660057768 5.150556429545778E-002 -0.955198468090945
-1.48450720758152 -1.25339404191843 -1.61587518146325
0.214776406441103 -1.76521071872029 -4.723537827945338E-002
2.04520100379411 -1.59031516078033 0.584172377415148
0.666239831446557 -0.802227644223252 -1.10417239714877
1.20142806903421 2.00871618287554 1.64440807924660
1.50508227986079 -0.760947766886279 1.04512605623176
0.195739758781333 -0.166282265550290 0.131030573157072
-1.29464900870794 -0.343148902422566 -4.843244494307132E-002
0.685699107687103 -0.400125172561496 0.175837184929859
0.664220338192896 0.239295009691716 -1.86765892422557
-0.178469893321115 -1.94251639240111 -0.801559288800266
-0.107928566603113 -1.40888598923353 -0.644918337889486
-0.542338214892517 -3.40467726426972 -1.23276521901592
2.07811503285836 0.610475757098900 -1.36585845877533
-0.777513297815814 0.380600062113984 -0.339127331623056
9.079987999461137E-002 -0.108546653818313 0.688790150159240
-1.57346099324699 0.638429961952958 0.564125068464825
-0.520640952115447 2.81229802819323 -1.05276304571050
1.19756065748909 2.03131587887111 -0.778154315150618
1.02393439136332 0.911838586285255 -0.145087900196117
0.999895248733306 1.22649891744923 1.38798082720939
0.330449739036775 0.180171384143900 0.918055799345428
0.994338181064605 0.851391704767263 0.807420090926415
-0.768872693201431 0.133384106362665 0.940299328685922
-9.536069589379558E-003 -0.463443470205984 -0.126235008733226
0.835061554849837 0.246736355298734 0.749904064212482
-0.873367218306245 -1.34864465307840 0.491393474752106
0.626469339448486 0.197934396112255 0.980231098962539
-0.591915450811822 -1.05185936207577 -0.483001472815580
0.594238744150544 -0.658825524059736 -5.905200519157235E-002
1.06503138182590 -6.262159401806244E-002 0.576027762574638
8.547834269934286E-002 -0.198715135484842 -0.130245370404566
0.199104352160961 0.149348502924936 0.664064032683605
-1.40500670794107 0.540631858015107 -0.449882993495675
-1.18985457492980 -0.290226716479089 -0.529204422907837
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-21.1361503917395 -28.1481640901264 -8.25862770804753
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.9900403967453 14.7278666350071 14.0054805035039
**************************************************
Configuration num. 23
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.316935487222265
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.99899345029580 -0.278328396855327 -3.783752801757872E-002
-3.537783880029969E-013 9.97582031571355 -5.486301916507191E-002
-2.272888549551167E-015 -4.162061998318259E-015 13.7648246658522
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.86025567158347 1.21211490762444 3.328115635049459E-003
4.16761042215878 0.829298512355678 5.16512957324603
1.64779678899138 3.93316327859705 1.67820063037646
4.07134948652213 3.24678788717684 3.45639971032367
1.66186579699914 1.41115154613836 6.84384572001056
4.17272587624359 0.907020204566680 12.1719813760289
1.03870283320526 3.88930542110025 8.50766740531476
3.49090460568249 3.42892226750047 10.4143975264213
1.56835954011162 6.62015955328558 0.110597312116999
4.07641921812269 5.61185854575934 5.13726124739055
1.03422923062812 9.13635353237641 2.11735300419746
3.58579709492489 8.10014950129047 3.47931979452844
1.39161814542535 6.26290980426864 6.64442551169438
3.94935022082233 6.00886847649117 12.0436027831289
1.03092464038088 8.72508464323441 8.34389718900891
3.62353391638678 9.00255810663857 9.92680321327647
6.63298593827379 1.38694774000724 4.023338305483529E-003
9.01310604857300 0.741745904092491 5.32601026024809
6.52162824338759 4.00933912472434 1.56412949350132
8.95294836252819 2.45710103158418 2.78778078981070
6.61059559211941 1.37079594448070 7.07758205845910
9.11085791156399 0.621703084582157 12.3128060759333
6.11709980175063 4.11399506565271 8.63020937937224
8.05698872515631 3.09266391435235 10.6298600106558
6.47447114054551 6.55099314386000 2.407967770589004E-002
8.86812960612249 5.76274856576278 5.22909976515579
5.99214792098042 8.93513558214686 1.65340741934690
8.38469716932224 8.26659752288855 3.62596904629826
6.43966493468022 6.59948201902177 6.73041117470439
9.08012042388348 5.84457874097076 12.0739386072485
6.43405027354887 8.69768867671125 8.78237593381936
8.71657018844836 8.24526863462315 10.3241962253948
1.45846552997032 0.531055122094654 1.44378226355400
3.87836223304977 1.68173842213265 3.87282477745668
2.02572127634793 2.87988787156603 0.557999312577689
3.93033349807547 4.05913483864499 4.88736768107681
5.38149222344898 3.41463522502386 2.56735821318411
3.01283256555984 4.08071937985532 2.55722022156996
3.20440620987787 0.909589712005781 6.47540297568968
0.625685152695203 1.30897236084308 5.50570616909032
1.07087000082130 0.287342452397187 7.89871273921204
3.56388288955068 1.93402591018253 11.0865533114271
1.60350996754143 2.92527749418443 7.35647107114653
3.92066203369772 4.37168473502742 11.6259695890409
4.58850062342364 3.67074988377271 9.16713324224835
1.98244014968252 3.62050238193945 9.76093180115255
3.56443979879909 1.07609930349981 13.5927008481587
0.490725501658961 1.31180319426487 12.9696389771642
1.40979431066839 5.37440302430859 1.09770337014379
3.75292023222703 6.48275993828234 3.83441258428955
1.35568273747864 8.08425841240757 0.669811108274856
4.16751956467012 9.21343117095908 4.50545101828453
4.50907908635437 8.37666763271202 2.15934226792092
2.00947201885784 8.27901325515193 3.18830948734822
2.86679634748890 5.95065923669674 6.12022867769142
0.425922574547197 6.09785565338962 5.36872177428065
1.10148521224721 5.41431944651987 7.96816207598630
3.44561112126366 6.97413692007035 10.6812142839875
1.19557940923935 7.87213029545830 6.95176199118511
3.90136865076477 9.42839480713820 11.4750768212980
4.88601551379098 8.35855429867186 9.13680835517332
2.04737368178595 8.26962885196316 9.56959310044171
3.14876833610983 6.36959228938372 13.4072011176248
0.650858691638591 6.37901424806222 12.5123417203841
6.05021080037077 0.599668597342443 1.33516738337472
8.41594680067914 1.63042533989372 4.12985816494010
6.57116836637575 3.04431827019990 0.188538293506129
8.51053607420018 4.34607896586471 4.62607112257422
0.519285757750382 3.34152271472988 2.71411609610247
7.91013530819763 3.74089723449868 2.38201240326837
8.12827655208655 0.968576861103320 6.70239151114463
5.65574794254102 1.26738576946677 5.76576811819790
6.28491450311841 0.293706743626193 8.19068929484290
8.91023715902278 1.68423508222166 11.0831345398553
6.68359218932269 2.96544011789200 7.59451488636573
8.69571837454606 4.28830229260417 11.8284056128293
9.37249336059302 3.34236745012121 8.92111267832332
7.23357198238366 4.28614051361555 9.79139328255953
8.06138644808484 0.634086525011052 13.5448682990385
5.80541176463880 1.05706276452353 12.3427992905250
6.22493532853684 5.59866976620966 1.30913810670638
8.38725497684929 6.66874561907258 3.88604287455342
6.45009811649357 8.12848644741267 0.327268601079231
8.77702107800738 9.08142859361253 4.87888522578863
9.45649738330282 8.50182659166565 2.32546822298529
6.89094400732416 8.72798052503827 3.06737332188544
8.03101663952176 6.29648982810976 6.48480613725755
5.64527878852532 5.84005889365048 5.51704263410086
5.93607438745451 5.55211358155369 7.86178202259378
8.49876355893304 6.70888412894163 10.7343704427301
5.89233286368153 8.24094056098716 6.30451004345080
9.34966643189052 9.09750512916769 11.6543772936430
9.56354783327850 8.24925064091980 8.98547605186775
7.19065361140139 8.89609930769334 10.3625216675624
8.00927970549458 6.36837858067635 13.3019696604802
5.42880329215507 6.44971862091548 12.5849418875792
7.00382498318560 7.67102752700649 7.95725440025146
6.76004198775375 8.82170982058318 6.33035662684427
8.92343772495001 1.42690970601618 1.87914354752780
7.68398887149145 4.26823608377680 4.14536312196455
3.15283330885778 0.342180087356966 9.52885018293320
2.53650864460955 6.97951307753789 10.3928741258388
0.867973408137345 0.397950230725934 3.46966784539758
1.87039744220186 9.75800091507772 13.1787252055799
6.92087944433640 2.00629180790664 10.6875419918905
9.00138809461230 2.81166721358585 8.19720829252769
==================================================
Total energy (eV)
--------------------------------------------------
-768.844725988089
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.73251911683213 3.85176523127527 2.88156868801456
1.66082766983225 -3.28140482818461 0.486361918582977
0.912349705980918 -1.45957862378554 1.37531151346150
-1.20114429962945 1.40219385795724 -0.230046600109229
-5.890448328764844E-002 -2.70037597922896 -1.15548048681748
2.61828241186523 -0.324385883909112 -2.15429229552460
-0.636597976265258 0.403367556679697 1.02488569191302
1.05116003710129 -1.07918106411836 -1.29043985584295
1.10586237315327 -0.905259989020106 -1.09429908386189
0.846422605704953 0.787490996658175 -0.360040677045103
0.317094117617619 -2.53743367227551 -0.479497186941042
1.70366983284089 -0.561069519749719 -0.483621182917546
1.19839869429565 1.89944888185387 -0.937048820704690
0.263109381039711 0.524161960421234 -2.879296896788897E-002
0.266805845608444 -0.222186918203251 0.298038227450746
-1.85375701941526 -0.684606612740341 0.133555106272314
-1.29938587864796 -0.462813352903506 -0.411676010092218
-0.214102530312549 -1.28212034807738 -0.232388397334626
-0.173259047576452 -1.33232810609848 0.248053713839185
0.703839124343466 2.64154730529255 0.340324197208146
-0.614178631071454 2.02894274199902 -0.437442381520808
-0.549876298247738 -0.619245889016885 -1.90314530675815
-1.21349391469678 5.557331292939958E-002 0.224305775041144
-2.380300171450922E-002 0.382130943190014 2.17396331376664
1.58711820828029 0.412780526209271 -1.25468073372082
-2.23359739613985 1.53945980452518 -3.46165668118102
-0.431252521374991 0.778235812531571 1.99808764189145
-1.26312885518957 -1.57079279694782 -4.64248501640445
-1.18759197172991 -0.287986456515280 -2.29697164100301
-2.91215883922535 0.692446306102616 0.444725565408477
-1.89849476499078 3.70888327060536 3.17935606221636
-0.472729122282019 1.07279538570319 3.95470177339398
9.829456304610706E-002 -0.691269319614847 1.25072795103845
-0.733069077917040 1.18018659776722 -1.18975673174260
-0.620164982481561 -2.23376280218323 -2.03420239889511
0.649073380773145 -2.31263790276427 -0.575489908168701
1.25701563948878 3.953964947100663E-002 -6.201569554605425E-002
-0.457515506227808 -0.745418598963580 0.401195765398448
-1.72934703550919 0.971821348457166 -8.063106387777144E-002
0.295657970016553 0.132255033329530 1.21678907154722
0.446863028895484 1.49822869445293 -8.397417346332060E-002
-0.426097536576042 1.39954757175001 -0.874942538002199
-0.429489747897815 -0.156129471488999 -0.448276745973266
-0.315790174706736 2.78945140890808 0.977268965483099
0.147349440789836 -0.120166664698450 0.353968399220489
0.658634238898906 0.316289140417373 1.32159811522975
-2.26680035384164 0.227073265396705 1.63945858249695
1.36905458043278 1.12962103362381 -0.273200958411092
-1.69836353405013 1.13097829810107 0.301857474798255
2.117848280532468E-002 2.14694785915624 -0.820123200975192
-0.539617890183937 1.45561149854691 1.47352736305302
-0.607501739382868 1.62638681955071 1.60520891057360
0.482780011367604 0.419081237396552 -1.20505032893403
-1.19904583056526 1.08516795674422 -0.602260080061851
7.761080619085876E-003 0.391228920243312 1.76338601877671
1.42695592625258 -0.682441380191552 0.738782631811848
-0.605537119936174 -0.634317597269688 0.808572113357026
3.05655349515154 -2.14144431203196 2.78646931494299
0.207427887730604 -0.355844658832385 1.18254620779581
-2.708468369684446E-002 -0.909553505335053 0.323107250656462
0.413899985514106 -0.293368125925452 -0.608685095410843
6.739829530941641E-002 1.42049035937659 -1.53358494353895
-1.25617928887089 0.197511764864189 -0.740205714248153
-0.805726002586208 2.486248959971580E-003 -0.202268354290486
-0.217668100594488 -0.689071520008139 -0.114557896476397
0.453977347533306 0.888556544843218 -0.276931036568721
7.163100896061379E-002 -0.303679669190966 0.690007040688810
0.355470737973401 -2.02804559183107 1.62372335569540
-1.71185319012601 -0.129829906702362 0.524996821814770
0.549684799518207 -0.983829878362161 -0.407069538543889
1.97455586601421 9.275665127372894E-002 -1.10713440105649
-0.430915367019240 -0.290565438980486 -0.134698102843830
6.561785533702945E-002 -1.92568020046872 1.65943793661567
0.566449677205749 0.796587494230284 -9.457800218595709E-002
-0.318786303784216 -1.27328150102374 -0.255844923283312
3.166129325741755E-002 -2.20125048240028 -1.61865120575663
2.08829126917065 -0.300737709939316 -0.179400170109968
-0.439701446946009 2.527076892970282E-002 -0.292614580235282
-3.853111103315960E-002 0.818778956702669 -0.413592352731681
-8.678141033113758E-002 0.413624450415051 1.25478612418733
-0.105106248772419 -1.09473259125803 2.571120314315994E-002
0.333464615996066 0.487214262086347 1.13872989376807
-0.328753189775057 1.09051324923872 1.47880916800438
1.02033267231625 3.02556725438625 3.15505029430614
-0.236521901846586 0.359616822101364 0.883363675125333
0.620431457031347 -3.603499670373417E-002 -1.00191373431946
6.978707068177498E-002 0.551620526909796 1.12286264091373
-0.683648306559282 0.210641778752961 -0.512673836232197
-6.031777394145113E-002 3.211788611202462E-002 1.70517595448667
1.60076141641712 -1.40354870587589 1.16311201066282
2.92912041787098 -0.726099507972424 0.822942325353971
-0.184694130850546 -0.693593495768063 -1.41430729945159
-5.300936950935638E-002 0.412861591996325 -1.21190916617685
-0.361054269805035 -0.542079607096644 -4.12811265806522
1.75691318931226 -1.10849047088681 -1.01204048006081
-0.675529414307919 -1.21835291435413 -1.84375620966688
1.40944622932618 -0.178592583337956 1.02196876472345
-2.06148442457499 -1.29514681239646 -0.488455468060443
-0.289515305865666 -1.36439217033399 -1.69978871742906
-0.542400498109500 1.106338822448110E-002 -0.332945916734970
0.553546023005549 7.699736833251598E-002 -0.880451689335974
-1.59342992153573 -0.370767892472307 -0.280680738172083
0.238402954360086 -0.251027953420064 -0.622686535996487
-4.674033717214997E-002 -1.37953548648114 1.300908036050761E-003
-5.828072835374996E-002 1.55145192309904 -0.354665798366777
-0.777917111076246 -0.256696583105268 -0.283160724026478
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-30.8750855292979 -47.3311410125927 -11.0534657781378
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
8.39746092452862 9.34996188468805 5.43395665034208
**************************************************
Configuration num. 24
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.303197526317947
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.0052779543003 -0.296927924064039 -4.569290004583253E-002
-3.594989002386724E-013 9.98080873828861 -4.287183384089089E-002
-2.744511499917225E-015 -9.797104601991860E-015 13.7709294491939
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.86417137881947 1.28849095876048 0.213645158777401
4.17069802896207 0.744138072462038 5.22347464328455
1.73940004673092 3.87717485253989 1.67850531214658
4.05939671570385 3.21632561500245 3.46851341811258
1.61884542087533 1.39789143403560 6.75609732354848
4.19620107546097 0.870405220307010 12.1748104260022
1.07395820652235 3.87495057182840 8.50701512194462
3.58836757894667 3.41308674542178 10.3638800153355
1.57746220437617 6.55947795907930 6.745440059992322E-002
4.11677067625743 5.67013936653553 5.18588434922931
0.924985807129144 8.99797428325291 2.01092738371382
3.51678930462827 8.08577548078774 3.35368930462316
1.45449377136358 6.35438693336773 6.59968628229654
3.90077567626225 5.96446397062169 12.1183592539369
1.06201891361237 8.81098740686195 8.44017744019715
3.55382249901480 8.94201345041147 9.92235114986795
6.54495304164675 1.35454269854898 13.6817776135099
9.00424604540790 0.792420738739127 5.33680705790491
6.49833178877080 3.96372958270751 1.58275667058098
8.97503548751361 2.57817366223034 2.70070793172409
6.46446793207981 1.43012975857709 7.09367515193065
9.12563093454934 0.671420707038773 12.2225911281314
6.12632917014484 4.07829132865791 8.67607435159260
8.08812247029799 3.13380877622259 10.7198604754570
6.52411597169036 6.50096159515691 -4.525093667918355E-002
8.84351304856298 5.74184829542633 5.12021585171745
5.93097228902360 9.04855222775196 1.70193412331010
8.31913458096725 8.36811148017880 3.50563095279414
6.42264187585126 6.53480127013503 6.71153308445861
9.03163940578878 5.83844751177531 11.9732195322456
6.38299660091237 8.73511797242034 8.87854086741861
8.74994729650743 8.19338044836253 10.4733615725738
1.50710578505521 0.468913640742232 1.50605325710949
3.76634644436533 1.64865006166226 3.89244540980676
2.05390655250157 2.88982020783737 0.471570262987962
4.07952431689165 4.09521990115101 4.91841153767447
5.37060558060638 3.44825011157371 2.54495965976702
3.04172519923642 3.99156951360282 2.57868981338580
3.09852888642721 0.936797344610940 6.45557350160302
0.577230721617806 1.31820537395651 5.60630538198231
1.23080818479781 0.452962432985227 8.14280710542085
3.68289470488451 2.01671055316717 11.1797904771779
1.59663296916432 2.91038873585253 7.31323554598789
3.88155419181257 4.48196199486194 11.4792500386520
4.62875890781593 3.66774847607971 9.16899616035835
1.98154122748078 3.51932326600148 9.76695101506519
3.46867601963271 1.11746806383252 13.5724390827053
0.553014510491126 1.33506438336651 12.9923162142505
1.33979731903477 5.43528010686488 1.20973695965036
3.73916407065198 6.58511780594541 3.89949510310912
1.33043414236884 7.99961582697991 0.715726823472884
3.96766550251994 9.19279506819313 4.69680794432311
4.43852729143082 8.36464902564997 2.07829005595689
1.96236457247346 8.42910952110721 3.15072022350808
3.01391793254998 5.96988774568435 6.36132379914585
0.445699233757552 5.85405821857872 5.45423746662315
1.25216747124320 5.51393505036409 8.05056142716447
3.59409198073754 6.86883365434836 10.8152558176274
1.28314889147475 7.88748971652029 7.04495111170210
4.00821575322563 9.36536092956273 11.4711414209805
4.80238677237456 8.29245220623385 9.06224429416474
2.15127166860794 8.27739414029610 9.56125673405009
3.13932306378379 6.44481557535004 13.3875843068168
0.596670981055492 6.30632104505368 12.4606355073912
5.98068627310779 0.593529444040616 1.36229473036978
8.56972653475870 1.78134906851989 4.03265277034103
6.54939223695251 3.04352249560965 0.252144318760275
8.47049558878357 4.17781518844125 4.94611248361251
0.488992777953704 3.50007630323914 2.73292223018149
7.87398275271770 3.71459734357864 2.37565611839875
8.01777401084657 1.06379874296170 6.64374804752139
5.61884933773899 1.24238983520700 5.73247521930261
6.17047743752201 0.232222280909912 8.22395149954769
9.16102998844670 1.77128349828504 11.0316419077229
6.62618531126242 2.91650345157261 7.61984275069662
8.78560244036396 4.28970337540382 11.6864691784273
9.54092812964139 3.25252717860904 8.88447740703822
7.43303935965973 4.17889824477018 9.59334495546839
8.08852952862681 0.672517421749702 13.5087621514519
5.82643473273122 0.890131741012384 12.3620053355326
6.20697918209733 5.60074183961459 1.31847760850102
8.56106082788753 6.81159670305074 3.93298234696694
6.19600420530694 8.05530562786466 0.332947717088795
8.72226212051546 9.16198993403639 4.90684428724957
9.31149983725826 8.66736157307538 2.30352386164823
6.85647676999988 8.68495574838807 3.01007004476641
8.07072220070685 6.28119607816211 6.54135337911054
5.58402863505194 5.97649789832825 5.43632697360631
5.81937109743266 5.54073754039703 7.94412191584323
8.70084617522881 6.67245145093604 10.6547321573522
6.04124799388753 8.08323410818301 6.30639057743093
9.29700662881533 9.12761039212857 11.6401738439220
9.58759530635003 8.33244814320744 9.10037246649376
7.35102799829484 9.00108239029659 10.1729610047721
8.10521152089938 6.40104005776173 13.1965117303287
5.48090052791580 6.28244129178259 12.5255894009757
7.06678017448659 7.67631576859615 8.19785934889697
6.87024505390740 8.68214924727550 6.17683363375499
8.72078928624813 1.74440368864301 1.51957720033177
7.80090568328131 3.91053548818063 4.20626957261079
3.69829895532409 0.293091453210527 9.35127014129723
3.06968676357616 6.41340624020204 10.0224968630004
0.923832867359323 0.461944360603126 3.57483635347736
2.02393165382562 9.70008175545567 12.9165902303612
6.82983242250845 2.37798217762935 11.1930941889000
8.82705527766288 3.28456079939594 8.19690616006866
==================================================
Total energy (eV)
--------------------------------------------------
-770.692362217716
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.212030061875454 0.570577728331949 -3.06800205755690
-1.64409218358288 -1.05320487745989 -0.958822220952583
-2.29644574484874 2.00274525806717 0.987889328218493
1.34640778192607 0.177669331954763 2.59656551784116
0.862153246285152 -0.554142860628370 5.01565214675033
6.953497292923533E-002 -1.14073470357445 -1.69744443544171
1.10670091433165 1.96541992165589 -1.32658561627147
-2.81049442301504 -1.24161448891532 -0.594347491661058
-1.47701184562142 -0.841017648691584 -0.943270611091599
-3.75384624532593 -0.122251263622967 -0.531319625028618
0.963625034946158 -9.476552877922904E-002 -0.408939803416118
1.52497327936801 1.67214539754937 3.32438223707844
0.881632593161802 -1.43360186434267 2.50586974414694
3.63648898793499 -6.273598861181091E-003 -1.56971921272518
-0.704559281584449 0.339349489671250 -0.516264005727498
2.76259159763767 1.07988597513272 0.176834688756965
2.53467874307600 0.463389440849918 3.40250840441605
-2.44442748896491 5.354441356211360E-002 -1.14261832389837
-2.437083864899534E-002 1.36835336112465 -0.149468185779508
1.26330481443200 -0.617768854688761 -1.54352246150393
1.70047348815893 -2.90893617350025 0.557808700249281
1.67024921329284 6.468622534478067E-003 0.740129076396068
-0.912014804367101 1.32625982413114 -1.87750432796014
1.16880781630716 -0.786980420027309 1.46073080422309
0.276093122628412 1.25462181992030 0.310390942908551
-0.199819061947959 0.442083374242950 1.62786802107640
-1.12125012851759 -4.49095280628562 -0.999815722723389
0.908558030251035 -0.886379559099359 2.29372931535808
0.941081537698145 -1.10489647438546 0.111176617582494
0.628841683767819 -0.762944552747207 1.79383416484090
-2.07715656883601 1.36966347449725 0.339081400239238
-0.308782796124043 4.21760177981244 -2.16652176927676
-0.824966322244675 -1.61522666183990 2.15549783725245
0.376844208093875 1.11742571121673 -0.239256956363419
-0.705920340196590 0.585938255187386 0.399218131924282
-0.177161535155200 -2.39523421269234 -1.81289158178123
-0.619964867702749 -1.05290204062637 1.49100697807920
-1.53999990342589 0.520334157106234 -0.645753999863708
1.42302445399029 0.122861172670838 -1.10950313969738
-1.55910874547543 -0.477736191158738 -1.64168642953926
-0.250769483964142 -0.678774843128184 -1.47027798310493
8.688514553611679E-002 0.348420384562039 -0.968090226468292
-0.218580233327359 0.573372171785984 -0.514653918690504
-0.322396112412508 0.918820685101378 1.89805087169774
0.596715844508631 -0.544348791074991 1.091837547231886E-002
2.59153238571774 0.164937456520281 1.84600178336887
0.206554763141094 -0.580322058297782 0.564619476812627
0.666338429334893 -0.256422732865265 7.754738265862109E-002
0.102020084232910 -1.21315547122202 -0.129578776810133
-0.735955403002313 0.437222913529241 -0.858776451159824
-1.01913652842509 1.07307446125108 0.596685936680859
-5.411863233462274E-002 -1.29590543043335 -1.82037155209294
0.696684970908634 1.34556759240457 -0.293142536935818
-1.39202585350963 -0.109631260333560 -0.194652412669251
0.531906221964390 0.405565492999860 -0.914374811715094
-3.368777979292645E-002 0.776770000394025 -0.181175160729781
-0.856496051971882 -1.92869271501889 0.169419091815263
-1.81441746580966 -0.651993249339581 -2.74296382455393
-0.628890158328684 1.80366294278885 0.932643992215450
-0.926118627638953 -5.827681816333005E-002 0.416259848053635
1.37470104630851 -0.787681767675748 0.403226024614896
-1.86089802943144 0.218493702767967 -0.903835961990345
-1.68295278275693 8.530639682224769E-002 1.36272486748411
1.01029665756427 0.440815968709977 1.38672205840647
0.452252096937834 2.13108744933294 -1.84399724647950
0.261727220204932 -1.73445150970227 1.83238398600592
-0.236384256022370 -2.40667401334459 -1.54276660069988
-1.95328842316380 -0.441846035862039 -1.74533908718739
0.264421265748571 -0.391405450753648 -0.653823040260665
0.172527048675370 1.46491558986433 0.695019386556134
1.50483915221069 3.523528152699089E-004 -1.27485527648963
-0.236769827271190 4.198687689164417E-002 8.195972294915194E-002
0.416881263496556 1.74240724822270 -0.995868391967498
-2.01608932516087 1.32849097305347 -0.756557681822437
-0.839504543590589 0.806051869741435 0.262479803033813
-0.418801797215796 -1.48407453149720 -0.155389920800389
-1.06449745141401 -0.367173189639830 -0.282261592406730
-0.614174109883724 -0.102605077323535 0.734278307951795
-1.49264081963143 1.27717228544122 -0.839871745314583
-1.26657118303487 0.393395944840299 -0.309356037649596
0.973137090580833 -1.51663378738455 -0.998029178947165
-0.312314100506397 -0.553213302624250 -0.192232410191098
0.924209461582962 1.62562408383576 1.88031713241930
-0.141116027496145 1.20354782098590 -0.388537471457301
2.36759511188091 0.335415604387728 -1.67756397870941
-1.22877796784653 0.571686494446950 -0.679981056829440
-0.315239814275028 -0.307495142429009 -1.05858554020989
3.74242297937406 -0.210171438559569 0.857533138730024
1.03641618398810 0.243850667054020 -0.245592745176719
-0.438559596086795 -2.66097594031979 0.407520315267908
1.83360220943779 2.17041032761596 6.905232253358455E-002
0.761056876842459 9.574114714623869E-003 1.12633985113456
1.56886160377053 0.324137553894072 -1.47357575559787
-1.08127542641482 -0.683259532952817 -5.616730310692804E-002
-1.21440840368952 -0.341342279109337 0.628073375279446
-0.525607058503624 -1.28610015780287 -0.839609784433198
0.736479475014366 -0.555255907937626 6.779637288636467E-002
-1.63414171491034 -1.25976147535933 0.347584544949028
0.555032308741504 -0.416118893131776 0.224096649000355
1.14522860138870 0.849880667626122 1.64974545225276
-0.792296776557359 0.274001223985277 -0.147804337441356
1.37486014890686 1.24743142661944 2.22438221786004
5.011610069165728E-002 -0.124552023744099 -0.495505477213336
-0.377665530685222 0.158963678031170 0.633527368622893
0.719665263248301 0.951797586868866 -0.392473420058759
0.680080569569512 0.115607678873884 0.325194039350204
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-17.4033811719408 -37.5790154708531 -16.0390248384552
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
8.29421237505204 9.41725997390814 14.1472577769566
**************************************************
Configuration num. 25
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.303197526317947
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.99605416430234 -0.305078745015464 -2.819179205648678E-002
-3.693667684353062E-013 9.98542591819717 -2.579639208358492E-002
-2.767316621569714E-015 -1.061790730385838E-014 13.7729571231230
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.92289934524746 1.34655296597167 0.246426758051082
4.05962701923345 0.690236247158259 5.22022798927280
1.66330658368526 3.97580212031161 1.77424352633624
4.13061656583649 3.16372724259723 3.58061354036280
1.64324828701931 1.32538189336868 6.89672250710613
4.20674179842370 0.795715966199980 12.0764259726534
1.17007602702072 3.83819029145950 8.42926967198542
3.48093507739802 3.43322976333217 10.3590779797685
1.48421397559766 6.50536809319771 4.867980564141817E-002
3.97737688498129 5.67053588940426 5.18486488620858
0.884734319235937 8.97751084738227 2.01734087236612
3.47820835966274 8.23354696714390 3.44243498431378
1.48341212077282 6.32036603511715 6.73535246759066
4.00994755781650 5.91910768610950 12.1719494840463
1.06958434591800 8.85255138173918 8.42398098422513
3.60598472569781 8.96127416031306 9.89100517212068
6.55139328057234 1.37728705279188 1.304543685996794E-002
8.94078702581502 0.806026666577300 5.28176056843042
6.50153304039708 3.94688762008419 1.64311456503196
9.02004668477805 2.51176364727208 2.54062605584769
6.50911869347357 1.36387597780550 7.08062174931738
9.19515399587257 0.708612332372586 12.3179699468276
6.08619341741488 4.05074551007778 8.66572028008164
8.08003061995348 3.08662905136532 10.8505531423374
6.49183318573610 6.52118362290034 -2.867655293865599E-002
8.83942742946697 5.69700825904116 5.09062764264175
5.87845113834543 8.94574554389381 1.63941871499648
8.22859935132818 8.39592551997579 3.58365421321850
6.43436515395992 6.49442546438504 6.75736104707694
9.10848912852176 5.81372565017373 12.0786264266547
6.31485551291136 8.91209589001468 8.92476248941830
8.76797454936702 8.28111526789469 10.4215759663670
1.49663251463369 0.506188254001485 1.67279764224252
3.70746042973781 1.63610539100289 3.98843416046027
1.95183304777910 2.96807792625945 0.335521354084275
4.13428214382764 3.99365952457728 4.90374987948693
5.43637361437894 3.35971435425358 2.60030544301965
3.01089223093874 3.89024308541046 2.60902991704754
3.08814093236083 0.934125004171327 6.44637351462262
0.547619410496763 1.11181739972500 5.60615834892415
1.42223633681553 0.490995880570385 8.16271008554057
3.67918263245829 2.01214992753545 11.1215253524104
1.54776114643878 2.96455184590121 7.17754028567477
3.69446629856337 4.47634116015313 11.5651490932494
4.59921698638649 3.60734519794886 9.18999393856850
2.00030809101168 3.45202772420001 9.78829384080987
3.45900674752934 1.08929155375779 13.5547023013734
0.600394162844547 1.30026206190262 13.0488229839190
1.34139814968528 5.49033162815175 1.28485218957045
3.70439160671915 6.67407334770246 3.85594069674129
1.16625455949217 8.00450689176460 0.721233917307179
3.86720581479593 9.07718161939907 4.72909327526517
4.43473302658711 8.42728374923814 2.10270602044105
1.85033939912800 8.51985759077058 3.22343592472850
3.11238091064089 6.01039499430764 6.55516665945871
0.457487248247503 5.89687782153014 5.44302415876442
1.17484158025683 5.42208084482576 8.05460516792476
3.60584773965107 6.94270783138691 10.9097393816250
1.32406420015428 7.89192526999805 7.15842971387021
3.97184364670779 9.31805529876605 11.4554898794172
4.82939056783746 8.26585710697939 9.14631221779261
2.13144900675357 8.29610713510732 9.51158446540520
3.07254985297440 6.34442897513105 13.4546496766615
0.618046585877925 6.44061470064698 12.4984307770731
5.87532409747906 0.638745302278044 1.29356078906977
8.73864177019927 1.77796078880008 3.98204595554660
6.54456737199141 2.97887552245059 0.346797790416031
8.42402484937791 4.12679630836437 5.05369540753414
0.486555612294884 3.41615132796138 2.76210982918800
7.96180045920898 3.77112170285049 2.41953177365987
8.02427929918925 1.11233746118647 6.56877289709261
5.45076705435989 1.21516832573464 5.89110241186828
6.09493506618523 0.418756901058002 8.35206201593662
8.99092276841185 1.77765873112618 10.9431200008984
6.39947697067828 2.85723684628175 7.60904337454239
8.76461953581572 4.26123653765136 11.7546028347377
9.58415967116048 3.13740719275207 8.71982633397172
7.36319786738643 4.13097067616255 9.69129233648004
8.11118163045160 0.820205633835706 13.3972734160211
5.84050680579891 0.942483006543227 12.3891247929773
6.28786573741219 5.51555532401833 1.21108390913559
8.45468515747924 6.79686555376200 3.97585158084977
6.11432536298639 8.06336573225985 0.422170296793963
8.59062698793618 9.26676274695007 4.91697339318421
9.24640984612263 8.66802986198519 2.19843862807072
6.69120094647417 8.57443816988337 3.00635158745785
8.00095525959742 6.16276021122373 6.39853052109577
5.63133390206644 5.93078448909881 5.47425635352019
5.94564464858710 5.61013889689894 8.06672533714138
8.84890719666436 6.60033834120924 10.6409296024681
6.23356739082270 8.21640697355505 6.44387562343150
9.32134099075867 9.06862444931683 11.7495826268279
9.59502378201262 8.57474356322261 9.08435345888383
7.34163729155949 9.03559318037856 10.2143209217612
8.02723578519254 6.33046110630686 13.1983116493704
5.57742920265403 5.94430491501320 12.4993543463895
7.39085319948961 7.99077285339843 8.33174720284772
6.91481599681998 8.87457172882544 6.06609161558790
9.31591571009788 1.31775293470749 1.68806132501890
7.78493123803011 3.98646163190080 4.30197668854014
3.56561722739463 0.309120805383206 9.05780411506832
3.09982117228426 6.43887495432791 10.3626834525988
0.674515910852728 0.611861189395090 3.45438054355341
1.76003926755098 9.61790409628460 12.9413773532144
6.71489606183582 2.67883693872542 10.9929971934007
8.78792977935296 3.36429770600795 8.18775500608989
==================================================
Total energy (eV)
--------------------------------------------------
-769.941395316597
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.00422819436916 -1.20864722167586 -0.340616715940692
0.711290784645845 -1.70001395887581 0.650224922498008
0.309270604782328 -1.85575809820817 -2.08708220148238
-1.20420387946221 -4.006603517896085E-002 -2.96265034662784
-1.90369542805535 3.09117952932891 -3.29246544846177
0.218200444415038 2.37596719867264 1.43973674271079
-2.48021803519238 0.454562067391277 1.34287779659898
1.66410403654367 -1.43290191702838 1.02519790005007
1.78280396845469 2.44744679210476 1.97732786990442
3.00398724083651 0.362807101111910 -0.566024999951791
0.323975294870572 0.678400050052315 -1.10737346142644
-0.430281374364181 -0.949492206802497 -1.27915318554010
-0.732602959414252 -0.303014160028041 -0.398725969592272
-1.11280161031767 1.01760840340034 -0.261731372072075
7.072082341956082E-002 1.22274660027025 1.26604780304020
-1.51576409617327 1.38645686744062 -0.852996572987033
1.19113838156307 -0.461068841985608 -1.37125644225127
1.45302552440548 1.73326968509810 -0.973961954951824
1.80844831064600 0.952171054780931 -1.08239519815830
0.106199133123668 -1.42949187033876 1.33466249324725
-0.539350436742946 -0.111966594922650 1.21366982556187
2.09815436228746 -1.30643418209706 -4.60093212818921
0.496280620270310 0.812470414286589 0.206472571691227
-1.31540389851292 2.21680313520130 -1.08620761705412
0.906123789387372 -0.310467707214365 -1.33890010873831
0.222755780421512 -5.506711582273916E-002 1.87857525926508
-1.40633395543539 3.28522602828333 3.15997245664312
0.983008527005600 -1.49474700431085 -1.87890299420095
1.39823664975109 1.32923231313495 -1.04855504193880
-2.88191069987452 7.624126129686584E-003 -2.08480746870951
1.77541358033887 -1.40736964187035 -0.548211820061968
-0.271868372993043 -0.727186935301500 1.20619423201966
5.867409773663863E-002 0.221799018908849 -1.14243776351154
0.474590983019050 0.918788912876726 -1.72707280049429
-0.758363994807606 2.71534710276164 3.58060151720356
-0.673311995362569 2.87113926397206 1.92989787950042
-1.82708054082267 -1.01425554621329 2.60089878145277
0.685289333227454 -0.343137090968713 0.770710217024448
0.498215914134857 -0.223462663959103 -0.290094234672085
0.857481754082454 9.956048862384641E-002 1.81706117335129
-1.98434237506865 -3.15624221386426 2.46627008702021
0.275919810525108 -0.888603328329527 -0.159001569215241
1.29171520106373 -1.76896326561454 -1.43025106039366
-0.423827581427385 2.720667401811665E-002 0.171341355786101
-0.150207557197579 0.553605727843216 0.411954122256225
-1.17339836164456 0.751755418990162 -1.10744452257320
1.08509155228511 -0.907448714764316 -1.18611256140496
0.126440919845595 0.128451642565538 -0.679010532239608
-0.910212132733493 -1.06403475767311 0.336951027705486
-0.549492107893153 -1.90719995850360 1.41866447610155
8.854295188905224E-002 -0.832834298598760 -0.326237295586220
1.12013728986402 2.63096735301848 1.22858028422073
-2.66280150214110 0.613434342463686 1.23573385562961
0.976322697017120 -0.941086383219146 0.489694813928395
-0.539259529801764 -0.115340366990884 -2.07709700557312
1.72951713865393 1.14362507093766 1.42297566322891
9.539574278132536E-002 -3.501915939149789E-004 0.235316529628278
2.71531482791779 1.59389111708327 3.37454811628624
-0.681390947911234 -0.167833520963413 -1.18358181689182
-0.391309022957012 8.038335991274602E-002 -5.019836281323154E-002
2.29599846890434 -0.815674058874194 -0.682115003961335
0.503965804922099 0.353550374197716 0.666363581749882
0.619055860264078 -0.176885658105834 -0.733705510839831
0.278529226686543 -0.818877114114767 -0.124609361275986
0.825146313642456 -2.40638913132786 0.786906599105275
-1.09329197855485 -0.879522154974913 0.705372047576955
0.219806390268514 -0.567977947867156 -0.949231494401038
-0.864870591255531 3.731687931599469E-002 -1.76222488191494
1.57530686503343 1.40457770674501 -0.727134589870349
-0.288967934399076 -0.240103814264704 -0.884332958112917
6.450534738685296E-002 0.129122430828225 0.138396456817619
0.213271995606465 -0.933344770387543 -1.63116161712739
0.643307036870238 0.333067758876744 -0.551001346333255
1.01937162862605 -2.43173146518136 1.99179443423049
0.433026872833620 1.45450800904624 -0.206951473760831
0.836948928234185 -0.138038996461438 0.950072720514177
-3.875564823174447E-002 -1.780699064796406E-002 0.470770024989983
-0.115805400761349 -6.244517406925983E-002 -1.17608991243473
-3.86340962882748 1.12002744955212 2.97965398644761
-1.59239441877535 0.119367166741419 0.206728617210538
-0.103798512509961 -0.977910972655703 1.11871538286466
6.377732148432828E-002 0.859920647825811 -1.11703021822740
1.97118240762870 -3.05512520292487 -4.02146753230301
-1.07387316647569 -1.77872191158043 -1.24806455071329
-0.712489165235163 -0.196408503251955 2.07224755468224
1.96699689532550 0.611033796484991 0.475523377305013
-3.705865756241252E-002 0.811337710496314 1.50806830229220
-2.42349260323249 -0.431826302033417 -0.312258175052352
0.167591176429236 -8.407901517568639E-002 -0.329067578942597
-0.193261503034230 1.90341554422485 0.589498172399410
-0.108828425465629 -0.288041374055887 -0.100904296088220
0.171368957321403 1.40055295167144 0.240612950387702
1.11324203179206 -4.265917696207215E-002 -1.51081139683551
-1.36040745348687 7.813358243842357E-002 0.943442168941634
-3.097937569210491E-003 0.531133064336280 0.609792046734422
0.428366413430638 1.05056526576979 0.857291581010793
-1.09149526688289 -1.238613354178259E-002 -0.193808073994702
-0.702572148527981 -2.04477172167237 0.814386566812276
-1.11411140743491 0.786174315301056 -0.447908921751746
0.522991891681934 -0.306235915459430 0.732265399742200
-5.280800655590339E-003 -1.03657497171518 1.35818321186451
-2.82357683674500 -2.24687896560830 -3.28242877797279
0.254051284859841 -6.578643349578552E-002 -0.331452937733384
8.135354791721879E-002 0.197827201931860 0.852668563153873
-0.601600089923977 -0.910859282551976 1.50444776282267
0.888282216013773 0.180632854194465 0.104295878660285
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-16.7690859486925 -54.3136900414379 -4.19185778124878
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
19.7104741219122 21.3297466415653 1.45485732535743
**************************************************
Configuration num. 26
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.303197526317947
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.98639558487574 -0.308819224252761 -3.379569983756698E-004
-3.787795223351810E-013 9.97803092814622 -5.175086397925703E-003
-2.755716623212714E-015 -1.064245893747296E-014 13.7849666755966
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.91400403743000 1.34332663608795 0.258972624390916
4.04782650519930 0.754282007971037 5.22566875656370
1.64447570307456 3.94869845561420 1.74180242194044
4.09280528571125 3.20311069495488 3.54648462565694
1.59249533595039 1.33303810049032 6.85208993800569
4.23134196203218 0.860615261565773 12.1172644597759
1.14334920317963 3.81526001292041 8.38215645948230
3.51191467076008 3.43268061188067 10.4586060191382
1.51474624078463 6.53721397581340 0.114557105758765
3.96724029889523 5.66826163884231 5.19615911558581
0.854953495645080 9.12126522602606 1.97641666871231
3.43367666391849 8.16506238395188 3.49698131546902
1.47562882068612 6.32153028294278 6.84512448377235
4.02811726806226 5.92418370064051 12.2326663266348
1.09151418837724 8.88488124177753 8.45626616420220
3.58985874033146 8.96209732478039 9.82209453120373
6.55853752462923 1.31455095793813 7.482028024586622E-002
8.97299886848421 0.820386300177309 5.19404510635886
6.58584829990265 3.93034665890747 1.66829107564561
9.03071977539869 2.41233278076165 2.44408635517926
6.54273746748402 1.38426579921198 7.11725769749808
9.22114832612220 0.615598557518670 12.2787312960789
6.02057351475574 4.09725004795241 8.66449554089565
8.04289608356340 3.12457184356854 10.9415031446232
6.56586788327050 6.39433349459689 13.7727017532038
8.86407624612119 5.67123516823932 5.13115499676768
5.78406204983945 8.90284931526043 1.80061906280108
8.24818889021202 8.29431203517778 3.51024270973779
6.45907718225063 6.50840775808765 6.77307128985314
9.06985388488997 5.89381660373955 12.0970144742603
6.35677744925037 8.97818861748025 9.04363745486265
8.78555988778209 8.34039779238337 10.4629359447506
1.62693314673086 0.534829197387563 1.53872386666008
3.70993159600991 1.68688008630082 3.96469517871859
1.82648091102862 3.05500765903145 0.573187900332634
4.09076791502502 4.08622546671897 4.88996746810563
5.46389204338252 3.29530071070620 2.70441118594005
3.02099259441921 3.92464726623871 2.54289953435948
3.06657551896273 0.897751225088112 6.45247933555969
0.532752141549169 0.835248255669739 5.73564578429543
1.43581220967520 0.431396706927508 8.18715076126286
3.70526355705506 1.95251388047692 11.0532636097423
1.68915102858445 2.90340384565914 7.14108593100851
3.60917154104145 4.43023022671734 11.6972277613841
4.53307416497342 3.58741568037725 9.16914368191662
1.99582277778107 3.56327006631429 9.76526414178652
3.42445650194924 1.10262615862911 13.4917611665827
0.514915529298427 1.31248032313805 13.1050143668858
1.25094150922904 5.45131816621105 1.24383328550507
3.61742061013178 6.61761276294045 3.94129922343642
1.13891549630092 7.96994043193505 0.787110102174694
3.84946086131035 9.15638575173725 4.76504679677196
4.28579562392217 8.56273214377558 2.21480295814903
1.84463676131462 8.49659240100405 3.19820320096189
3.07065637179137 5.96514018245250 6.52008401679714
0.471086088474766 5.89283991070596 5.67511729898660
0.902008337309843 5.36299836254390 7.98987073766559
3.53835096088803 6.92028148919646 11.1049626266904
1.25239241191384 7.88335840124336 7.17892464146140
3.92318826745696 9.40225318184116 11.5450873172186
4.93287776826483 8.19764907069813 9.21327919674093
2.12346991075209 8.29505100725980 9.57103506401092
3.00304326102047 6.16430069045664 13.4495735296348
0.617754164386083 6.42106441443012 12.5024401529936
5.95928066912826 0.506631410596546 1.37092504303216
8.72574700027866 1.75625669191066 3.93342519917249
6.57612663919600 2.92603070379676 0.327650907869876
8.41854159697647 4.11828806688098 4.99537166816591
0.462737051519619 3.50249809169206 2.76046847347110
7.94280802895961 3.69024783830612 2.43350062603458
8.04890929420318 1.28013227010309 6.46831223740345
5.48595324342033 1.06238489070910 5.89731317583908
6.11943035535113 0.578163476027822 8.47869563335450
8.77808016233991 1.52628806806051 10.9843412318946
6.36345092300228 2.98789777364712 7.50219772171198
8.78856877886662 4.29338324232524 11.8648521547621
9.59908834610762 3.08837417404947 8.64906040197053
7.33521290517500 4.15495245347929 9.69682114750904
8.02301567096535 0.858223305756638 13.4972625911759
5.65654994617692 1.09120746973008 12.5470487848774
6.40140536115602 5.46671700025213 1.34082696796633
8.44486245619602 6.80194026033359 4.03902199259100
6.06662452298422 7.85621549790945 0.511267833600480
8.42107838245695 9.21033692220314 4.92701429030173
9.19524026831382 8.82969296792403 2.35975434870009
6.72504077951177 8.53359302713194 3.07996325647857
8.05899842565373 5.98894495791337 6.51869468760395
5.41027790153593 6.00996379053234 5.64342671381301
6.01030471538049 5.67621257737866 8.08380584017909
8.87052533188563 6.73821769759422 10.7671109772694
6.50677463867951 8.11505146295418 6.49767906808748
9.32778795766661 9.04471424435940 11.9076167505884
9.54484469890071 8.72197352720827 9.04902774335414
7.25658378981029 9.03851516787099 10.4360544048373
8.01929976129434 6.38092082311034 13.2750564420952
5.62895953952101 5.88817568543182 12.6027388671886
7.23001504254891 7.85496824650471 8.57935605538390
7.41100780934827 8.52655197498344 6.16487488743588
8.61153290308662 1.48483711724686 1.28099983787334
7.89340833325745 3.63887480696777 4.27461647367010
3.48788817660657 0.262279124064170 9.25131486720584
2.60158305559631 6.72198382863056 10.7666938305889
0.513582721431246 0.423810393286229 3.59501977176768
2.18453623126758 9.70425003853549 13.2060108098456
6.74906482756842 2.35114956976714 11.3118026760613
8.88706065090120 3.36811432584898 8.07906944991508
==================================================
Total energy (eV)
--------------------------------------------------
-770.417943315577
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.23753899969334 3.68496718618399 -3.78400494798025
0.887831552657472 -2.21570622334271 0.247570337942631
-0.559804213723060 3.90591073118694 4.13921331058849
-0.612269004425239 1.07546311846302 -1.23485334945960
0.632865041317350 -0.539982763177272 0.191934523804505
-3.50814773785240 0.541624359667581 -1.86436237499571
-0.109575118727594 -8.086424705784420E-002 0.810698990584520
-0.844673070020699 -0.618839903302071 -1.72655358869281
-0.802932273254122 0.300070981618981 -0.432347077590490
-0.501691415125194 -0.194049934987158 0.509540951703179
1.56495346284380 -1.67113449396866 1.80617924813481
-1.27672638223020 1.19887649421684 2.17185474327685
0.491232336868284 -0.415532047024400 -1.06205702423286
-2.767746298555507E-002 -1.99706842692783 0.729730653174406
-1.15173814063274 -0.633515697668516 2.207016782996363E-002
1.66583409319564 -0.265285384931352 3.17458407168602
-0.712315584695062 0.728269857192935 3.929051118741392E-002
-0.337802286577026 -2.41462306328077 1.08512593330651
-1.97435836293948 -2.58788000709259 -0.129663213156091
-0.277670819942994 0.907957132850835 1.17506709792716
-0.947171556533223 1.83888243081304 -1.00674962509084
-2.60615847238340 1.28085754750037 0.608652087356161
1.08153281619347 0.503695079010707 -0.509252150159355
-2.20641585237645 -0.495608935206565 -0.792177234293861
-2.10552574133725 1.33231214805207 2.89000801148192
0.603396848951677 -1.10993641691036 2.42489216159236
1.07528732883739 -0.957412460397575 -1.47261710546176
-0.787544997031003 0.855939586528167 3.14852773073164
2.08323868487586 -1.19306596898565 -1.26554071027865
-0.690427234032812 -1.19800221649304 0.683516288405232
1.28833130070760 -0.757062344795735 -0.155577194449408
-1.14107247567801 1.17261262122111 0.733743365287176
-1.56010526123194 -2.26730564985014 2.94212092789063
8.718517763573515E-002 0.380602983948199 -0.804865770206726
0.782630650448758 -6.25763548032747 -5.48027575303268
-0.584573742070592 -0.236943312396314 6.458477146833130E-002
0.659186845395609 0.308720066614120 -0.209786187542277
0.782906025225375 -0.127617965901184 1.09698565572701
-0.177070059753969 0.300062090454048 3.577064417331188E-002
-1.13005541343022 1.08058401052213 -0.457745204445794
-0.538088084581563 0.901168289931658 -4.475472143636942E-003
-0.158770425637697 0.152193085713872 -0.330325346052777
-0.223513258125445 0.914323022051274 0.216357772663350
0.654228401559732 0.470010812217755 0.311971479518134
0.553370279137481 1.02681517164174 0.994535931376267
0.365297336414849 0.191346886090185 -0.204883213164230
-0.941824745402922 0.610777081971027 1.35169232856554
2.49105575367815 0.567444669441900 0.570184339103733
-0.817909328094050 -0.580820858232591 0.855169409160466
-0.629993218115620 0.194343374417157 -0.776452633812002
-0.342320652671906 1.32478754813640 5.705443413806521E-002
0.372466795564064 -0.134560969784970 -0.766288289550812
-0.400787492055646 0.188461370479951 -0.710881698480039
-0.863257389344789 -1.843577767208393E-002 -0.669147201810496
-2.03029382536820 0.375651008328659 0.150092443348237
-1.14223302047421 0.637586139323769 -2.77330541489611
1.37225523641404 0.185257181414018 1.50700228280886
-1.40821273150960 0.873909023129467 -2.41784693103511
-0.160292491389242 0.945552121877861 0.444666572220913
-0.756187971213341 -1.94640881856604 -2.67597663396975
-1.02963392493491 0.846190223428267 0.319769608859371
-0.121731123262783 -0.442547340691199 0.422350498204173
1.32201453513147 0.775715034925326 0.745650178433883
0.866508873908007 -8.793635933662461E-002 1.26022727667155
0.148303541866115 -0.783306747271633 -1.274593396245163E-002
-0.175189701546724 -0.446403873493293 -0.564408352454473
-0.313882337690616 0.869546540455543 0.887977640594299
-0.651808047549313 -0.711137320328411 -1.59662067492915
-0.691960035462715 -0.952764752493177 -0.549994504427359
1.99069132149657 -0.617704061671843 0.211155610061003
-4.359967236313495E-002 -0.246147103652642 0.450099756777327
0.975556028871385 -8.394367553686725E-003 -0.153889783687351
1.06693289134801 -1.75224790300475 3.477736144196120E-002
1.10725311844321 1.78533885032838 0.231143363547200
0.318295450587906 -0.309677481347315 -4.848511962176837E-002
-4.672025736247217E-002 -0.999234062184790 -0.481492273276397
-0.437384136304659 -1.46730057581179 1.63872429098862
-6.083001266218504E-002 -1.41444794235362 0.740760837842299
1.98650180934395 -1.31383082199282 -1.67573131027690
3.99285401176222 7.921922424174933E-002 0.914847163836645
-0.266754879085893 0.588688946669481 -0.654568074133849
0.757116204729771 -1.13931021975845 -0.693830632580549
0.285596029799527 1.27249154667394 0.565981815104052
0.473461784081872 0.607306775235350 -1.01116000312380
2.51546430569496 -2.631597529224742E-002 -2.20256505813757
-0.659995589348450 0.153428293756191 -0.877136274080438
-1.56668153461850 1.35193406668875 0.451181171494315
2.78500105275720 0.711833901297349 0.350151569723272
-0.616097186992760 -1.20606752825639 1.22823566740108
-0.529908487959310 0.998493903725468 -1.41913035170465
0.956462716212995 1.46783073605664 -0.350036467824411
0.222045975464041 -1.36777471118231 -1.81399051131756
0.166821312874124 -0.981803220452182 0.994342283623953
0.446402529227431 -3.297437934099202E-002 0.346331773088957
3.53393960968924 -9.319343993447318E-002 -1.21434864921777
-2.27200664298888 -0.150463853260726 -1.50940124691050
-0.155396989162208 0.541371829244807 -0.473218289233636
-1.68370004058107 -0.933549119959405 0.435870163692604
1.20394511431647 0.745414553646331 1.19566645245998
1.04008384744536 1.37424913808810 1.12923747464163
0.157933990217167 1.06143221552411 -0.632203933992090
1.41717304961200 0.330290856895711 0.556208659702039
0.452331007194746 2.040966578594416E-002 -0.471541856002258
-0.354766990614199 -0.143540951305318 0.320710157539963
0.780570018715385 1.55542165897814 9.838308361965821E-002
-0.539203705382661 0.467568863992005 -0.608191417499161
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-6.45264409484518 -31.4028790126460 4.21159091494208
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
19.4489476192272 -1.32882958780921 -5.88368171327093
**************************************************
Configuration num. 27
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.303197526317947
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.99006945296609 -0.291362057726963 1.973613000065477E-002
-3.858777081874630E-013 9.96476857024689 2.239468716295306E-002
-2.765660129071314E-015 -1.073771335767399E-014 13.7964685224207
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.84679752403994 1.33938005667141 0.190468933515097
4.06411599456564 0.745580321733836 5.23469197793551
1.62927878094580 3.98175026118793 1.78620599089131
4.10350293735094 3.23900582021772 3.50849848835976
1.64988665965094 1.35857343245143 6.87321245514154
4.18230356765095 0.934291636926956 12.1839035622609
1.12187856733980 3.81369304364467 8.41109650913730
3.56082727052329 3.42033643149709 10.3704373626305
1.54501912205314 6.54697760227690 0.171219031807343
3.92407981496337 5.73911875799679 5.27188401838103
0.951857092305778 9.05779847225928 2.05234078267913
3.37676971085441 8.17133126639759 3.62152410786343
1.36344454695875 6.32580280088256 6.78933170285071
4.03918223173803 5.88748986184016 12.3064359842674
1.01407109276388 8.92776154434093 8.55942362134218
3.63817987246445 9.02151767446214 9.90668512721276
6.54246229659701 1.26353176490898 0.172383691777632
8.98756589809246 0.722532715965126 5.17217177233435
6.51721926710411 3.80253336287731 1.72070958667577
9.09087005996090 2.48771213274773 2.48232782399651
6.55074281076023 1.48086129958876 7.08358806329053
9.13470595699750 0.570252549186181 12.4211760392827
6.09622770970186 4.10969374322441 8.69093703713005
8.00355321051167 3.16924840935448 10.9924170907950
6.60097645126418 6.31604189572627 0.136456324229440
8.82961131977614 5.63323431581295 5.27488071062631
5.77905674776795 8.84384541578959 1.83598742871489
8.25277217011965 8.28097481875363 3.51650059195180
6.53737608897529 6.49297705240913 6.82544040684766
9.05232889718590 5.88160122474357 12.1290952822145
6.36309637671626 8.97586382117483 9.15822749484748
8.78264374273495 8.40687445686799 10.5636954978731
1.56197128588012 0.496878120268379 1.63426413504855
3.59795362513605 1.74104727610746 3.99753967772966
1.88252673691994 2.91981016462927 0.657309017995022
3.96453028744575 4.19069611982205 4.89677302737330
5.55739037277020 3.15761719657188 2.79408354092177
3.07564724500978 4.01051682940303 2.57621759047948
3.07620444855480 0.811711547590372 6.52682341063989
0.508193281650148 0.976724409708630 5.84952725365532
1.39658614974288 0.471896464313053 8.20559010140664
3.56428859976587 1.97890541771626 11.1303214352827
1.75409208859844 2.98522816926528 7.17220488756378
3.54131998543276 4.51514396407791 11.5951302572614
4.56394178422905 3.59521344447819 9.15869754448154
2.10117249369398 3.61928988234303 9.66095348435979
3.38466667679930 1.19981576295356 13.5799787039965
0.478061675429494 1.34571836989359 13.1395971327346
1.17655427231205 5.39061784713432 1.35815353308813
3.49700458123555 6.56822685099117 3.94176178087088
1.12049425403457 8.04157610236770 0.761244834237351
3.89595183272444 9.13493922966683 4.81933596825497
4.26309629240381 8.51086327251752 2.22261113256821
1.72774519090506 8.39734007119562 3.26935972040936
2.91148578190167 6.04230179781086 6.60289171675440
0.457413697652633 6.04358919064096 5.54392850304430
0.801052237232527 5.45050956109423 8.06328392731860
3.54698363375951 6.87048773264906 11.0464492454996
1.19008091969489 7.93208683356061 7.32701270666101
3.83601106850900 9.38707976019636 11.5419742011282
4.96052971703915 8.22819267737441 9.38239674917010
2.08595855004025 8.31412930956717 9.65058304793346
3.05390589322817 6.21275793222283 13.5916191660352
0.671274794736185 6.27444248255127 12.6105463723994
6.06175665178173 0.415828131162227 1.45517250541150
8.77559261819922 1.80010565258968 3.95980720549945
6.67517999310593 2.87019657846356 0.366100987384782
8.40295165501832 4.07853666260301 4.99993190702894
0.504694807877132 3.44889323822633 2.81638673618255
7.98741624962951 3.64635109935672 2.41161187618572
8.13424735763176 1.34538102687980 6.51005435519838
5.55907982784465 0.979231405975313 5.82888862551458
6.06764144705382 0.621191909351875 8.55083769272104
8.93856994702986 1.53577659898561 11.0189199913784
6.43765276285083 3.08408973802709 7.43184780006051
8.81831935507252 4.24693109092009 11.9381483795239
9.54172344426573 2.92515005842229 8.66804077494993
7.39268824450573 4.07448960071336 9.71759668751032
7.99511204851043 0.683246330730595 13.5420136718583
5.69991307905691 1.20187805670634 12.5671074634975
6.40601830270129 5.39770739346993 1.43974737822279
8.37721006267946 6.65789674154030 4.05360942819865
6.04875141048362 7.73430292988204 0.666088275702424
8.41913905764407 9.23926826514233 4.91922827255697
9.28065640153534 8.98027326772829 2.41202212289131
6.73040057765744 8.61829962238879 3.09703489609736
7.99153989377072 5.95052817912315 6.56179819582653
5.38709549001420 6.13272015991991 5.77231206285991
5.93656210323865 5.60253649916992 8.09525176605378
8.84188598062645 6.82508061514429 10.7000007012132
6.58138483449896 8.07119761827085 6.48663871183466
9.45044463209327 9.00246111225373 11.9208113814631
9.49729380035891 8.67658568205261 9.12734220036390
7.26668320971469 9.05216427630276 10.4773023420169
8.24052386125542 6.55944490632029 13.3893250183982
5.66687951470917 5.91442890654630 12.6636074348775
7.13210654001680 8.17813901305276 8.05921297272351
7.23651152287615 8.66313612680474 5.83089131147216
9.30242471931343 1.58161132125396 1.50805789016711
8.29413714619608 4.05930932986643 3.98788339182826
3.75182044264711 0.371327524415678 9.09058209752906
2.58642964381359 6.66887285054612 11.0192961959240
0.140027329866680 2.893191932028730E-002 3.97956555509882
2.09080102144908 9.54645566874678 13.1343165642202
6.69944777724914 2.70248094710720 11.6554222833522
8.70392269225927 3.13393903314347 8.09744631453978
==================================================
Total energy (eV)
--------------------------------------------------
-769.398438809523
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.40769381795640 -0.174223399792661 1.72633104395734
-0.141898362781329 -0.521948039937033 0.852826374401742
1.79072559474764 -2.01482963150868 2.08336680828213
-1.55455027766048 0.793229300804554 2.35911739139759
-0.606483403172815 1.14391420176614 2.03029349190784
-1.89626550547851 -1.53931729367043 -1.34348169791687
-2.77849524332965 1.32447658209589 -0.415212108305582
-2.25151526041287 0.152868613591315 1.28578452613845
-2.27609577096587 -0.404572476445361 1.03872459321396
-6.708098603573492E-002 0.262346386945612 2.03569455995523
-1.14780418640280 -0.654980870831178 -1.06533145783155
-0.471567667035159 0.194057456607901 -1.28993969226062
-0.521506353542247 2.29639529954728 3.83561802747116
-0.624989073997074 0.318850477186507 -1.25889889001906
0.844911166150751 -0.833399051945271 0.433752739201023
-1.88524820863416 0.358471194790796 0.365175788482914
0.745842914400521 -8.503704803390658E-002 -2.02696172275794
1.10119991104464 3.89686688380388 1.90632312797458
1.91339138413815 -0.221601271688663 -0.615510968246429
0.622905919105257 2.793093759913464E-002 4.25287636091799
0.204759369107242 -1.09474699730251 0.689979027894686
0.606477634012455 1.08336689865080 -2.70515513792396
-0.365425090084886 -0.673944908397865 -0.823740629794638
-0.196794755541146 -2.44010756693300 0.303505356050058
1.61555291473279 2.15624940473083 -1.19600480395916
1.11212891321239 -0.917368141479925 -1.01716820436214
-0.434238095761082 -1.72484072703103 -0.551673364317106
0.246680497227474 -0.928777721964301 1.69236647741324
-1.86622795280410 -3.213413632570418E-002 2.474567509523640E-002
1.68748099273309 0.583769410787169 -0.951851715164990
1.00566153828179 0.952011348206100 -3.04418930393430
-0.430951652009367 1.03779247174459 -0.802852743738429
0.413108512977272 1.37667151965010 -0.886250017037346
1.03267326028412 -1.526806917259210E-002 0.144166706995893
-0.140221505557255 -0.766608486457614 -1.47750781735420
0.623594942049885 -2.00601117254099 -1.08214210558334
-1.21074012673074 -0.137258446649357 0.761978886093359
-0.487055567230768 0.175917612451134 -0.962556927483187
2.02400048151041 0.189204138967878 -1.75615520512452
-1.48246207884591 -8.110605583251247E-002 -1.86971412085180
-0.473037400030905 1.14617530179859 0.304401798064261
0.439959522619164 0.767130554275409 -0.828550466538101
3.958859322885598E-002 -0.896341494138554 -0.754482280252443
1.10120657898577 -1.04225241642644 0.559134765822347
2.70891246060074 0.663719747918691 -0.126818178254932
-0.383046597686241 -5.525769073214525E-002 0.609975992633510
1.35680058364506 -0.465578879463567 -0.231610960875895
0.644801426386433 0.164235425190282 -0.233353019648888
-0.584821122955065 4.12479462082059 -2.09569689146970
-0.103217413333509 1.28911872990243 -4.941924562292514E-002
0.277875120915731 -1.04714639218173 -0.193338474705122
-4.104396624471794E-002 -0.177894476904908 -0.808464301985921
-1.76310506551977 3.530965462658128E-002 1.55495118150545
1.99904193352636 -0.609001647568304 1.56334701627019
1.89186611773985 -0.555977115510940 -2.19626736930903
-1.45494610336511 4.205237152321593E-002 -2.11567972317905
1.04739630454806 -1.76156051959784 0.142817323143105
0.544562662075691 -6.356315816268135E-002 1.10931650909552
-0.244908146043356 -1.70816063936796 -2.15120710922476
0.602651708748969 1.62092634715662 0.566231196528077
-0.431635999566342 -0.360675616266879 6.585380821990271E-002
1.55981921843023 1.32182598711439 0.552272698099726
2.13893664395756 8.765984688769943E-002 -0.242033201628903
-0.932133158100921 9.659690515545424E-002 -0.369142478190123
-0.498459466268668 1.00960210334359 -0.755732709098830
-0.349770605165253 -1.65772724906757 -0.166543517198480
-0.785233595482348 0.849887445953460 1.27775868387597
0.158610225398580 1.35224354152867 -1.81253224120439
0.845435820777477 0.680542358338659 0.148921201745710
-0.254153665730133 0.789744311798297 -0.606986700480777
-1.44059505022061 -0.996022816926230 -0.294951138146653
0.579466456726667 0.690782335822427 0.199820308224591
1.60851266948454 -7.253367329796973E-003 -1.84974516146941
-1.46365849160349 1.97351317478395 1.50429502185596
-6.094777963734668E-002 -0.358688978129808 0.398511780861090
-8.359950917998620E-002 1.00414847298878 -0.357421856185626
-0.429640527446004 0.396237012265615 -0.316583211193631
-0.625720887179294 -0.632205707626058 0.174120587285427
-0.589442088612134 -0.333460281453010 0.421609536201367
0.349639400346031 -0.932085106780664 0.616089243210970
-0.281870678199300 -1.31179675368924 -2.961084743171281E-002
0.315291727646048 2.34498802182356 -1.32432943403156
0.595654904463661 1.30713445881593 -0.171420431981908
-1.48078061180980 -3.14768513197022 -0.800291535416528
0.442550196132006 -1.73646092493546 1.066696662241915E-002
1.01313689936279 -0.888265867434711 0.730002414236933
0.897286324773266 8.293245019879562E-002 1.67542239537531
-0.548669465120835 -0.622588237145721 -1.42946476086928
0.610248692599805 0.863521044515857 0.590753487970379
-1.836383814556205E-002 -3.56868087817614 2.53265402850631
1.06655717090386 2.74932712437979 -2.51826949405039
-0.254115132300884 0.833678781235644 0.175004792408977
-0.532618891301306 0.155826878919240 0.745073606103912
0.730464478343021 -0.164174426362091 1.48053041778996
-2.88445773007992 -1.22664040527362 0.642838047213098
-1.24444452908922 -0.399949278827739 -0.318394809815648
-0.216488058419429 0.903858103122031 2.38250077584377
-1.41505948224326 -1.99716457524876 1.93801583591844
-0.288783909364926 -1.72118412914393 -2.27914362314979
-0.175974343244362 -0.517508050303340 1.33687977253616
-0.464633360442953 -0.993881654131322 0.701361860205590
-4.057590688204411E-002 0.344895074539793 -0.510683731327503
0.640175996753118 0.529683962441325 -9.460066083338513E-002
-0.315510587861302 0.240556546368392 0.205410629956319
1.14717481206883 0.616723133631998 -0.556069060606404
2.49622191835810 -0.198645157109685 0.992794622746755
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-20.7867752402871 -39.7402458443095 -17.8230617477676
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.5135328201574 17.6754152302570 3.52274049363248
**************************************************
Configuration num. 28
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.303197526317947
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.99342993220755 -0.266805234632037 2.614585354923113E-002
-3.804356250169476E-013 9.94870043164940 6.584133302045699E-002
-2.669645667108852E-015 -1.099856029577326E-014 13.8023938421289
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.74870426996186 1.32616120916589 0.252823348760411
4.14274497957833 0.734598348812319 5.24104661221929
1.63833201087726 4.00624376019504 1.83087710526193
4.01640925110030 3.29769285076795 3.64884117361354
1.66419798721097 1.36567653544839 6.93467506696643
4.08651601123072 0.897431786608466 12.2394215446137
1.06332675609749 3.80679281669292 8.40132361402605
3.51303474648977 3.48737817553846 10.3746317503496
1.49913581822911 6.50714186348868 0.195337363867825
3.92687909718779 5.76765274025333 5.34190172133779
0.934642423925466 8.95553931294279 2.05534102362867
3.37438173270669 8.20225903685615 3.62278929693190
1.29515375769297 6.43472310992562 6.86625551962239
4.01714181075578 5.88632104474125 12.3398472609662
1.04435395667042 8.92796704648108 8.63392664353558
3.59500209675946 9.12669197499618 10.0412794813180
6.56729552971872 1.29031641354245 0.114952074774449
8.99249866924655 0.777780087711773 5.19699222459914
6.47964257871287 3.69725509413346 1.86596351330563
9.10351759060206 2.44983165494634 2.63551680146558
6.61200256829311 1.50140579799635 7.06829810020908
9.10319331374262 0.670142936759773 12.3178693948977
6.12629235760789 4.06765221977891 8.65923527865601
8.01064201230731 3.11088134560282 11.1217243640244
6.70590845984318 6.34956517747683 0.233009284688046
8.84340212490808 5.58979626027891 5.16838465423536
5.74444287194841 8.72578234891036 1.87259444940908
8.22591641891975 8.24938216785412 3.56337823215853
6.55743840291979 6.50711666113976 6.83646076354567
9.12140760417109 5.93441963835559 12.2003078496596
6.42500221131557 9.09988795138263 9.09995894482739
8.82536302313797 8.35618005541262 10.6428794765377
1.38233306157779 0.509475257640117 1.57625860788019
3.59724018924425 1.74465632331071 4.04336399517568
1.77293555313036 2.83867190366922 0.604149763195040
3.90196766832980 4.11678230390877 5.02648852427580
5.52526406960307 3.12056626208800 3.02904735134475
3.10133822509648 4.08868787265703 2.57631311011604
3.18956222396347 0.907526024932449 6.64671960227905
0.464408101926579 1.24412266212354 5.84152086288300
1.38050810918636 0.537161601862524 8.31459783604812
3.66498234706727 1.98390537356229 11.0492690529573
1.81802457165088 2.95487798481587 7.17705049545417
3.53438773879383 4.54003386367275 11.5668899141257
4.74401739961189 3.65911056728662 9.24988790471026
2.09386269987384 3.74832491543572 9.59154961539305
3.41199610794676 1.18177258530335 13.7073050245535
0.383835016424544 1.45026434356870 13.1708893566336
1.13049207033441 5.54665352027049 1.43166179446535
3.49321287760823 6.63800291239650 4.04095264276475
1.07778911397136 8.04832678297192 0.634540790454948
3.98889164096693 9.11833141834891 4.88800222932064
4.14693096889590 8.55232751348354 2.28603061563529
1.77063472810104 8.34949028567070 3.35503940738203
2.88358392891357 6.24880763715663 6.46176109712941
0.531645596732081 6.09748952338885 5.38557047898074
0.929628506568765 5.41562784479397 8.05656028313424
3.60400302155310 6.91695737460772 11.1217441666172
1.01833723198925 7.94723120519973 7.26536518828355
3.85080297358883 9.48636720722629 11.6341013781817
5.00010806599520 8.38471709688237 9.58127161668587
2.15461768936212 8.45957029788981 9.75214578997066
3.16837336049505 6.23762606407870 13.7105266825030
0.646719262895651 6.19146819803968 12.6096878501737
5.92367709130700 0.429464217034644 1.34815308805524
8.70840977730901 1.84425541025625 4.08799073763031
6.65807351869386 2.90385900894814 0.435978319671920
8.50541030276710 4.10938283791114 5.08473919455573
0.477937177090684 3.61677217052934 2.90144717004004
8.08267096584906 3.70804806219925 2.35517199598331
8.09950672963518 1.28791542738587 6.47978281695683
5.64795919646868 1.06999125006198 5.86214178615506
6.13856815136624 0.569782361119279 8.33981434778151
8.93082733738915 1.78231758744076 11.1857285638217
6.42356201951794 3.06829040908536 7.38993269996000
8.80810001023429 4.30017851881110 11.8932306468862
9.65438469484343 2.83967404067453 8.74454000240622
7.47653535423119 3.92942532650896 9.72540959939487
7.99143338190952 0.562358295346385 13.5099782825379
5.71463621955806 1.20542851230932 12.5388631809460
6.27248644878375 5.27313573211869 1.42281277576827
8.36856522231965 6.68850769100674 4.00847825885872
6.19612437356123 7.81669614980971 0.626587091188123
8.34592799738320 9.14450114567733 5.01922926462969
9.32998048413790 8.74153895555731 2.43424712430895
6.69269667896370 8.57415360800695 3.19814167864362
8.09535347093273 5.91076250698561 6.66318520781522
5.47722100899123 6.01451254640998 5.78305853357057
5.94273848518452 5.66808750625901 8.20267304693515
8.96797912857518 6.71194556704365 10.8520363927416
6.45637516901007 8.16696831711429 6.44579553008185
9.47438253540503 9.07551758594112 11.8938102268939
9.49782767200891 8.58225352523161 9.12895797440288
7.24034597244216 9.06154485722934 10.6673984261528
8.27134057915192 6.50006121682546 13.5374795824541
5.65386957078204 5.86336546643455 12.6342072120628
7.12690254917982 8.17784296037864 8.24834438970732
7.38153285206247 8.45076637385210 6.20244637430641
9.46676523055895 1.46064871820959 1.64026546184176
7.78269978965897 3.58478387669698 4.58025085993520
3.54944437525256 0.373169081524637 9.16582472987995
2.69996350667022 7.20526692404430 10.8822884279932
9.74894570034311 -9.456036423691072E-002 4.17953145986858
1.78810129287542 6.399694956970792E-002 12.9068188737660
6.74223773093420 2.44072551498179 11.5604942200004
8.93319026585605 3.04363427780059 7.98247911493551
==================================================
Total energy (eV)
--------------------------------------------------
-770.026447246924
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.978909351032981 -1.55315097715067 -1.80066491543851
-0.296520464135239 0.548421935233213 2.57347341178323
5.136194728811161E-004 -0.689158456700494 -0.500709637204017
-0.679798251703556 -0.792905895677903 0.427059829296249
0.521156364410431 0.633075359629285 0.137851011361683
1.90200161822608 4.48824055552615 0.571441369715013
1.28316863027186 0.507760240769227 -1.73013469850109
0.399946604629955 -0.966404466038895 -0.815546109237392
1.15865292608602 0.616521855323249 -1.05289363498229
0.657966945410819 -0.756499739650506 0.261605170476255
0.492158367762644 -0.934151564406341 -0.931436269814110
-0.365383359901204 -0.476846589479403 2.55653566687258
0.545198736326056 -1.50475814948809 -2.58452968406306
0.387313714965304 0.632696354829739 -1.02054394251006
-0.114808036921273 -0.658901313256483 -1.16797123803995
2.92425597404941 0.318908656549693 -0.138980865771627
-0.155710990687841 -0.948311465359892 -1.00780226707676
-0.139470730594771 -1.10959500493346 2.77163179859691
2.43651179905501 1.24942795304096 -1.11516072549341
1.50577399099785 2.06052859305227 0.760654873163251
-0.534848740336935 -0.378408855193769 -0.234496802676938
0.788569941680348 -0.684372238661167 1.47691036624715
3.07997276916982 1.64704805690437 0.550594667545510
-2.38753273161063 1.83982760423446 -1.57331274358647
-2.18553306706789 -2.07628406301153 -2.67191478252765
2.26386563625986 4.32551589846607 1.91482820177213
-0.516987601334694 3.00000636423210 -9.110380347511042E-002
0.670832823825779 -8.432215478446230E-002 1.56103009447617
-9.920068132729837E-002 -0.447354402887939 1.34394544925614
-1.32847084628625 -3.72015168001487 1.42802244125033
-0.734876126785308 -1.72623612931592 3.20615170506486
-2.68913028495147 -0.245013527685525 -2.22039684080465
9.570675378618554E-002 -1.35971709209437 1.74358447715309
0.505292391705645 -0.195707339272149 0.182449660309374
8.198602515436744E-002 5.88793605230479 2.92914787736576
0.151646423856274 1.52736179550559 0.329005443445172
0.288927453716798 0.622532128240686 -0.392572972736035
-0.429381334735732 -0.446807156699441 -0.665471566764660
0.694420203605047 -0.579954469127154 -2.61129417627149
1.10788278302665 -0.725022890487391 8.989459622278910E-002
-0.818119821650899 -5.976030303895170E-002 -0.608174885351320
-0.367598576715716 0.729341188029837 0.212739243061013
-0.813463296428124 1.18607909380391 0.619505662131098
0.483555485018444 -0.360100921136665 1.40551058801621
-2.89365024677880 -0.811868933961842 2.14459653586695
1.33245402745544 -0.657924471710068 2.04569234170102
-0.597952682486626 -0.532148807810170 -0.446869277905531
-0.285013051810447 -0.415998866208170 -1.17801016371584
0.495370444365486 -1.42154878795872 -0.144491610648634
0.839347410387852 3.059523532209031E-002 -0.565722347216526
0.579940623580045 -0.169597116851460 1.18852112144110
-0.610629774714388 -0.249528103003559 -1.40861864845567
2.07313918539117 0.224631891614024 -1.68601768777091
-0.735925712980678 1.07229032818893 -1.09829510626552
-0.324927456759146 -0.202154171045710 1.00446985617207
-1.76632108193171 -6.800707096916114E-002 1.10222344100338
-0.391687358360932 -0.503941349017064 -2.850663145501633E-002
0.280143151911321 0.585605128045744 0.448662532106774
0.292411452477859 2.08129335580267 1.51930969235587
-1.04436515560603 -2.70689476424237 -0.744830306971727
0.127281524552626 0.737845423835855 -1.05295422528186
-1.55965350068852 -1.10592048986820 -0.216369821467871
-1.62394245423960 0.188084596239076 -4.692943327479573E-002
2.49587116536675 0.429203086813137 1.48119592961491
-8.495955690685264E-003 -1.52261724340246 0.452737275723511
-1.22461782013810 0.582181791679875 -2.06968901593097
-0.787469965199507 -1.06384370243567 0.763094610337274
-2.35042011923038 -4.43727470554204 -1.94064210203632
0.390774594292090 -0.998064602947833 -0.316936822572512
-1.45243823198285 -0.936356059390060 0.125899165555099
-0.123249533918724 -0.299063052595207 0.695472968718810
-1.84980397241626 -0.268869667524107 -2.16921559190586
0.971060704986790 1.03101592008524 2.923501601389954E-002
0.696793746929048 -0.736575600849764 -0.820878856720854
0.260047989832801 0.496622363710811 0.308216198092580
2.466249524589111E-002 1.36141823836968 0.887760706776463
-2.76108274326473 0.330169656237880 -2.14090637679981
-1.44160161211666 -0.526644375498603 -0.683345528055211
-0.670660468711272 0.617263119956360 -7.038323952776375E-003
-2.03048201872055 -1.07589901970930 0.164257109832143
0.223001946160582 0.543649544860140 -0.205988472967663
0.169259033154350 -0.399023041075077 -1.975309557677678E-002
-0.146551317680503 0.430460248532492 0.558830840288354
0.289083065860677 -9.203480031535446E-002 -0.576324020440159
-1.02226193322777 -0.632753519901847 0.779134800642835
-0.504907241287298 -0.358735865188181 -1.17625440816264
-0.423670683124697 1.38246488658679 -0.933361275774500
-1.56100590676617 -0.852341945073433 -1.88153368687673
1.37053638636983 0.244488212121926 -0.580000873728539
-0.925257891732229 2.28549655822344 -1.42544989759575
0.521913091744859 -1.59112322195743 0.144937649054953
0.933440782612000 1.43084566709920 0.831853495673543
-0.627369623026180 -5.012005438075522E-002 1.94848119463903
1.67518866963049 -0.703321211324645 -2.23512828541655
-1.02493152075181 -0.811088128247871 -0.462089220781907
0.698973852714193 0.800624994392750 1.94405139801877
0.700057487751910 -6.997797320051741E-002 0.659977816647369
-0.502686174155593 0.303581898557594 9.162290131750962E-002
-0.773283882623504 -0.141780510733243 -0.242311239846732
1.83075318774144 1.38103245736516 1.18967059203263
8.814261081745323E-002 0.388150637709979 2.966023740602930E-003
-0.155096546953878 -0.853871039077636 0.377325712727726
1.54230446171085 -0.317401777849924 -1.06222336611760
1.849937385754696E-002 -0.200410023787640 9.388701149280398E-002
0.547394791636042 1.14940554947407 0.110020342425896
2.02054482485905 -0.617593361289562 2.37288995645435
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-43.7299067480646 -24.0624270414132 -29.2175568943143
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
15.7916584293171 7.31236677955050 -6.18078580545032
**************************************************
Configuration num. 29
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.293615271501153
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.98333863644484 -0.231096240772001 2.662043349350045E-002
-3.911415210066323E-013 9.94021656554221 0.117221997339276
-2.513634542692801E-015 -1.200420624960456E-014 13.8072626329524
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.76340103828047 1.34545818084956 0.179700576978144
4.09653832592276 0.790671405462070 5.28646099877408
1.58121149807876 4.00214798530762 1.92829578530798
3.90143881584710 3.27407438081004 3.69802772820572
1.65375937392660 1.38090095508535 6.90990113223938
4.11830820629309 1.10254932329868 12.2606208268018
1.11908431596360 3.81798947174976 8.47180526853020
3.49183483840515 3.53655286037659 10.4064449660921
1.57071045321047 6.51484684470159 0.216718884571000
3.87123296102662 5.76207889243979 5.37388374532334
0.830623692286453 8.85346483692848 2.06314657026992
3.38747465204019 8.26814308730274 3.64152414662414
1.19389206582121 6.43326315435146 6.82657386423567
4.07689739754890 5.93026640243350 12.3353696532699
1.06149095562372 8.86218524212864 8.72211861497527
3.69507954882476 9.23167221475656 10.1509583297789
6.56017063731333 1.26471137976487 0.122031842798832
9.00482333628456 0.716000452891987 5.34651802832933
6.57108744738060 3.72364443080555 1.96450169492807
9.20075295111753 2.48591221873033 2.76311541036962
6.49781211261523 1.55402283043590 6.91413071561450
9.14692827536538 0.744488214872138 12.3887140839471
6.12389330160365 4.10724099478352 8.64246203847857
7.84039540150397 3.24425821419217 11.1180879994224
6.52616347201724 6.28447117657845 0.154366604961975
8.84466797535482 5.68633050139289 5.21591408353090
5.74290457012046 8.82234163252529 1.89369300133051
8.18834572056673 8.34091409137779 3.69618568895882
6.51737198325745 6.42400434829309 6.87991590053955
9.11168494870073 5.92711294287776 12.2919513756420
6.44661152343892 8.98840066655580 9.21718556679866
8.75916526744238 8.37216817542057 10.6411048271875
1.35629211716052 0.439669438581351 1.56612396444673
3.70683261107559 1.76533447433632 4.06190211807745
1.78685171255297 3.08041071084166 0.664650865006189
3.73983711537642 4.16195467898988 5.12411061018197
5.51508981583809 3.27275754477341 3.09349811496591
3.04619322778279 3.99132910022962 2.55665637477156
3.15963701853246 0.888873679899859 6.52271528353673
0.519967466706495 1.16807582509887 5.84660141143712
1.23008131617006 0.544054315504486 8.16135121707511
3.68215338140627 2.12123957983832 11.1257464290724
1.82171558359876 2.95534213623979 7.29809543111326
3.57614180312894 4.51868260820626 11.6843052515168
4.74088861681309 3.61647817259811 9.28810792058961
2.04320980865098 3.76137309224244 9.83356651590588
3.41427268596587 1.23355302767047 13.7144139784409
0.345158154966561 1.63458875622305 13.1461964803952
1.20374163810166 5.53937709798275 1.49748710212014
3.55624136093208 6.68956569457657 4.03583839791236
1.03835667790267 7.93610256519310 0.710476960714265
4.04257629808564 9.17980407774138 4.80142208819122
4.22012981245924 8.43262500125134 2.29783647310840
1.82318001901606 8.54366459928477 3.34042274035545
2.80679001868051 6.38735239447638 6.52087451707104
0.450560986464679 6.12617272779934 5.49004892548432
0.837163412227801 5.39099129456340 8.03572608911378
3.60562961139113 7.00210470200877 11.2571702665859
0.876058656565813 8.00238560009016 7.30560046307344
3.76584612767530 9.56744412183203 11.7571872042416
5.03742526561248 8.43834902784024 9.62573029952654
2.21043052874809 8.48120434518756 9.80314352365481
3.15066374353386 6.38410490967218 13.7185977440365
0.750757371212901 6.22981408369974 12.6632856673254
5.88989528279670 0.427554331703105 1.39089235599630
8.61848349222640 1.79117894507993 4.14511899322533
6.54714676600215 2.82512800839861 0.549462676028728
8.56993363713141 4.04287851124463 5.19053367152550
0.458004533443628 3.69262835870053 2.96142436571844
8.13095965115667 3.71860689160973 2.43410428440133
7.95361475041149 1.21980358775456 6.50309066103507
5.55673733759771 1.13970325008435 5.71040638887741
6.22209948809563 0.555680699972322 8.27005127615282
8.88513954226040 1.90189275879302 11.2005020385584
6.40048262316752 3.20024039249720 7.25113295085917
8.64621111403791 4.46889888525231 12.0129646006302
9.63529444746188 2.90017148282135 8.77718107457295
7.43898317062151 3.79124183721586 9.57755424126178
8.00528655389637 0.595609366137668 13.5937766537390
5.63359280171360 1.23698332774414 12.5942811909385
6.19394000293526 5.29264019334469 1.41056129973428
8.33002994059432 6.71932937009594 4.03571609923009
6.26108612067222 7.93463143702500 0.586413589782514
8.38721559015521 9.13684719206172 5.09860333480297
9.20098879748368 8.54719212022570 2.43004512838137
6.69099336038638 8.56922307367679 3.16018591686118
8.04139737043095 6.04627713857373 6.62924324945699
5.41370029001069 5.87636256761678 5.77246613561670
6.02333372693769 5.63484811880779 8.20862466772561
9.03006469247669 6.77610998873010 10.8805984478667
6.37664414886241 7.98533604010450 6.55268488959133
9.45542246776555 9.14861797454559 11.9421448407781
9.56196325605635 8.63303346104779 9.32490907506156
7.27520392780107 8.96877824641052 10.5751212557454
8.19027222074519 6.33497994604172 13.6400639601459
5.59351198374161 5.99455696338916 12.7511569914909
7.16927571812684 7.92695100030756 8.56190134301577
7.01932459346922 8.66771968266750 6.38005560658943
9.04329086182184 1.66858247084463 1.49819969892285
7.93493026462844 3.77140542915430 4.55499977537804
3.78855058081732 0.434744705683354 9.19358087596073
2.67801855738304 6.70014567211583 11.0767604659143
4.366566277909315E-002 0.852926140115955 3.44412349964474
1.83245069478241 1.054843889425408E-002 12.8666533152329
6.59334180961317 3.08752564897212 11.9221742165174
9.00162557830801 3.42316151188870 8.46400383097539
==================================================
Total energy (eV)
--------------------------------------------------
-771.859537793858
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.754619783391120 1.63192567827080 1.22294484260964
-0.225925388314862 -2.59710323288497 -2.65426726772694
1.53350930910219 2.33596471532250 -2.38359154920835
2.60303667520571 2.88569148499028 0.129141226382531
1.92978180176900 1.07082125438453 1.09659107508810
-1.33631292042950 -1.14494378207788 -0.159008744866665
-0.774438120768255 0.417931552441629 0.335876574312444
2.27564169266427 4.932577519930370E-002 0.264444990329849
2.809599226387616E-002 -1.39024417260904 1.01233250157667
-0.914103271772867 1.57312946174321 -3.202404998475328E-002
0.733875498950128 0.148166105375106 -0.590093810325079
0.198320056342762 -1.45024718790798 0.912158631432507
2.33950101753251 1.39502956203589 2.11268204303213
-2.91273774147489 -0.372737373464801 2.06951433994261
0.129656098570156 1.55697356881571 -1.97381761779812
-0.581569822718673 -1.64339554493917 6.538579603266886E-002
-0.649812548522874 -0.653886710978610 0.858117858811165
-1.84050430724779 0.588081573959198 0.365680394569213
-0.436931701223791 1.58559652321574 -2.02716581014419
-1.94112484481146 0.219074074386704 -1.12985039449926
-1.03231020060203 0.907097339711302 3.66812296427909
-1.64171984866567 -0.582223701834416 -1.12891724660987
0.696748245879211 -1.94353891107827 -1.06755091933724
1.34800851481843 0.828703743846753 0.816704231952384
3.05541792051080 2.92660452043210 3.51464554556034
-0.953688806320497 -0.258273691519952 0.624845110091530
6.586872249917897E-002 -1.60031618504885 -1.53534262933647
-0.489021513348973 -2.47729329870462 -0.694227177759492
-1.49656257075369 -2.995477043409202E-002 -1.66515933307295
0.945667819184257 1.34370974326043 1.36973233976674
-9.464074428534651E-002 1.92236437713608 -2.91042248694745
1.14022414348706 -0.337639283124359 2.60035809691540
-0.236741905837909 0.677344341778843 -0.964876291319416
-1.30516686413312 -1.26297374249184 -0.158334603805527
-0.508116207623819 -3.24455755489815 -1.32866107060647
-0.432514211112416 -1.06667398105977 -1.60901553339524
-0.878307010860959 0.325814950163129 0.602115431603033
1.08487503930873 -0.226679943322805 1.30588939323743
-1.89823548378762 0.297812377349589 1.18404709076335
-1.26036893776541 -0.568485892020730 -2.31101596733236
-0.197999050422339 -2.36936603209390 2.11891783766904
-0.543412741143915 -0.202064927950212 -0.470385457954452
0.309239067377316 5.921549466927005E-002 -0.402401513228219
0.939778819984100 0.855446657568310 0.846585319176476
-1.74455411520698 0.197066453703821 1.32899520000230
-1.41078034144379 0.145095186611645 -1.51393110296202
-1.21029400984090 0.442789980340125 0.194876775915355
2.69773242571957 0.166704069512917 0.678897453238933
0.252319852203062 -2.109992761873941E-002 -0.742911507006931
7.003650906538263E-002 -0.597023442620471 0.691638434504415
-2.216916344514450E-003 1.91329560976964 1.32984303846824
-0.321079572730968 1.28182143403981 0.622811261272431
0.727257480143362 0.640845272659581 -1.44138455961821
-1.31427646856553 -0.167673158167663 -0.213519343082019
0.762286049517266 -1.03490581924122 -0.390091853937659
-1.42550516782403 -0.421243769240508 -1.97433178681304
0.350901809958546 -0.558597160071039 0.154206396181708
-0.755312894577785 0.442096367436499 -1.35476142603125
0.794987453478136 -0.651492689128920 0.815263026663044
-3.873802270656504E-002 0.171861112243164 -0.220627628336096
-2.31275479137641 -0.634512735973080 0.375907338376355
0.391402385106594 0.278131130984500 -0.471906982500105
1.42016452238387 -0.888338036569563 -1.31796805583990
-1.25784728583646 -0.404941834944527 -0.710092545990233
0.350151031865444 1.33496829002584 -1.04767584735118
0.452014884867726 -1.00451479176888 -0.539541171000300
7.417409505414359E-002 0.381943025065554 1.12625613265681
1.44664563869388 2.16534244302527 0.594760512187094
-0.194560179393850 -1.55147130027425 2.25940538151812
-1.25780191834307 -0.249758835122975 0.569948444065120
3.42548432840085 -0.877250965710803 -0.976277120926708
1.19488156247583 0.269156009750564 -0.175860676692094
0.532828769738745 -0.701902560431440 0.259772703026210
-1.91635243353231 9.587279674365889E-002 0.374579035965546
-0.519796568307430 -1.19314775834491 0.743655076697950
-1.15572493598987 -3.67193324631009 -2.11402035517036
5.73108556577750 -3.30962369067964 2.04235913923051
-0.269710110916353 -8.332710309601367E-002 1.41123827903672
-0.296626382344756 0.456206144896769 -0.902860658575413
2.33282138546948 -0.398713462814383 0.151927569944094
0.489244324716254 -1.08743699711722 0.254660853963258
0.370125766294362 -0.512588113090592 0.676463789204932
-0.444976999553144 -1.47985094578846 0.445337529080551
1.54133254001154 1.43632031761029 0.151156327692704
1.07994849313829 0.765136541789502 0.505325040496594
0.549632459937734 4.404868084738763E-002 0.996933254517300
1.42313051403285 -0.267891389135785 -0.525580727747611
0.950443307006727 0.140928143290749 0.522040464155446
0.106465886547377 1.20537086416525 0.793686386778150
-1.09435450748406 0.160749249332425 0.931589437121762
-1.71780682465616 0.566904298389403 0.170160830764144
-0.341043283178153 1.15138527686010 -0.203825817339549
-3.265349086259731E-003 0.498392678803182 -0.958006129859348
0.477212030905942 0.925102760559479 1.73762307940379
-0.943509391930152 3.010534597978544E-002 -1.19619888536368
1.809401822238317E-002 -0.738749039035248 -2.14697380321965
0.423503988158084 -1.757164744360784E-002 -0.385122045213969
0.866583887166724 0.150242555380858 -1.151444222058805E-002
0.488915770682003 9.624381405415465E-002 1.00292193247798
-1.35263764551217 -0.590311641382852 -1.15379155807448
-0.374635797816738 1.01193494088096 -0.335576733199471
0.346040631477619 0.699791530394953 -0.332794459538434
0.363344415115467 -0.100798046053378 -0.372216342915691
-0.162796929461170 0.161318157649208 0.664576309546881
0.438159864677680 -2.691842502256525E-002 -0.652669622431504
-5.11089242605785 3.62825148240264 -2.15013694466589
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
16.2512329853231 -36.0242001756838 -1.97091021603262
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
15.8975618640670 -2.24667115440038 15.9855251507958
**************************************************
Configuration num. 30
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.293615271501153
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.97875392222745 -0.189772970337293 2.655327877054665E-002
-4.010225865031431E-013 9.92908621201108 0.157963383431687
-2.274410846295752E-015 -1.269263460460040E-014 13.8063196353251
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.76011827057310 1.49149141247485 0.244402645580056
4.03502014263671 0.781887396535832 5.18088435538664
1.59252522657224 4.03428808597035 1.91590253730087
4.06728520330137 3.38639038665003 3.81868225354889
1.66758196904123 1.42283708160881 6.97475197291397
4.09097194181489 1.13400499854162 12.2688518760135
1.09430081322156 3.83870978526176 8.50593234448581
3.55600753380623 3.53752227397155 10.4609636157011
1.58243853829391 6.51335506754098 0.243886580156771
3.78389713648793 5.83202167307922 5.35650700311172
0.798927491327475 8.86842756346723 2.17200949450440
3.40232079761141 8.27458215767251 3.68401305926203
1.17819674108299 6.45335123841223 6.94530625097168
3.93953470484780 6.00550115487598 12.3896438640655
1.01716636881720 8.90276822198344 8.77145739839733
3.58488655779790 9.29042227296281 10.2558097487893
6.56941400814244 1.27226823058044 0.138579762466857
8.96173605077486 0.758535424019503 5.38210612819370
6.60672723418498 3.78895671767499 1.91309164443939
9.19889692443786 2.52613196774146 2.84305909867249
6.43592194090326 1.58366809896992 6.89933833826824
9.17031957932175 0.866969137124622 12.3503120005998
6.14277602867472 4.06281657488934 8.65177573278350
7.84082583654730 3.29369565026314 11.1233729851924
6.49242210013436 6.44142102070441 0.273624873783604
8.81530491604219 5.74183229405434 5.32347602982004
5.80250428298706 8.81641587230113 1.88431389529685
8.18457451083228 8.32952557511363 3.72099146813281
6.39604935805202 6.40482054236133 6.78368033625342
9.08112234296216 5.90203141560149 12.4257239218294
6.39738616247355 9.05372810261008 9.15217125226237
8.78175852705329 8.34100704726170 10.7549420006580
1.33052860470813 0.476807455664085 1.52818732180512
3.65784705050378 1.83614314149919 4.07999987383387
1.74609437579847 3.02557083502288 0.738903512810474
3.66258232600949 4.22295748751736 5.15344091710429
5.50594876398083 3.45965105178552 3.12425233942073
3.04400606325246 3.96663570686450 2.72013007295736
3.20325714358656 0.998589959544106 6.58380364817744
0.591554823662894 0.987574123497999 5.64579921844119
1.16392947210763 0.461739626381269 8.17009171057034
3.58743380687309 2.18582562981291 11.1908401158676
1.90301634039130 2.98730762750368 7.41835590350262
3.59341098323794 4.55223375381389 11.7796132015751
4.62568706210197 3.59001862225370 9.27504897022414
2.02413808833599 3.76404810953129 9.81562186629526
3.35247205809271 1.45146382205442 13.6359358407389
0.381464967007134 1.77762543714822 13.1329662237642
1.22125796584394 5.54042035975869 1.40588238229987
3.57127095508126 6.64482582128626 3.98095212191472
0.999699384370136 8.00692395504736 0.839209330516760
3.93420989340357 9.28842361727689 4.76921284053336
4.23333277526995 8.50971648094691 2.26286478444834
1.77190956190615 8.50605064061528 3.48716663680872
2.74455057165067 6.31514499893758 6.44115316592260
0.438060167316327 6.10127493605902 5.58248974052950
0.762320762279864 5.32773962063921 8.04060102066837
3.53201649920461 7.12033767474883 11.2281307052998
0.897241915071105 7.91795257865872 7.41679596542624
3.64501471556377 9.65365634215971 11.8403857704967
4.93067176771347 8.57252719299764 9.70140422194001
2.09063424110628 8.56039247199106 9.90811083211742
3.18920285222756 6.55537834423172 13.7444579357360
0.720795871918896 6.25634100576081 12.6553735262391
5.93671221283925 0.516630786957532 1.47869917753289
8.49600849150676 1.76662427799713 4.16328511145987
6.51477920675377 2.83506221458614 0.677816961850416
8.64749765713265 4.15406412629575 5.00080815575484
0.508170250380063 3.68021968205282 3.09792740647558
8.10241500940793 3.67196404170348 2.47215273303988
8.00811382690242 1.25310632029056 6.64477301014667
5.57966700144026 1.09990073719620 5.61587612019471
6.28102695636303 0.531034276751718 8.15909780938977
8.74163145958743 1.90309044261467 11.2357137216640
6.29884971477158 3.18888725285666 7.22594883724880
8.57075440480844 4.39034105441854 12.0323565418800
9.60287625511740 2.96992027319405 8.76981736763421
7.41133462777257 3.83566096410041 9.59945031958171
8.03397955572719 0.586510450364661 13.6007066839575
5.68328316099120 1.12480727677111 12.6276442273706
6.12688082930677 5.27357994754619 1.40708049002131
8.34611319100401 6.71746596120986 4.10752790670044
6.30015938636939 7.96062747635331 0.566926438028333
8.57151339770101 9.13950178886955 5.12565992601419
9.19238334554697 8.56829628096435 2.42900603420232
6.66495899398155 8.63678745531111 3.28408640623950
7.97769206638010 6.13346050414385 6.63492458507395
5.33554048635832 5.81941323942079 5.80219289429166
6.12191535798391 5.60978916872655 8.21149183196292
8.95560932665400 6.80776677413526 11.0743608640613
6.19107842386129 7.98011706563256 6.62172207212530
9.36894235232134 9.27210060022126 11.9823399346915
9.51600110737691 8.70349963039143 9.41675911261648
7.33950074490923 8.97406512754758 10.5803009888492
8.11561237484895 6.27570059656901 13.6014034311362
5.57026318385411 6.18606062849730 12.7344186762383
7.51826104670283 8.26390798731450 8.49286924744340
6.98625685159644 8.65177618098049 6.53470040160738
9.11857309870121 1.62310128991370 1.62897884694297
7.78951275371668 3.93625380102129 4.55735291264935
3.46559553258743 0.629690633003311 9.27382403803121
2.55396029546064 7.32593456368057 11.0865737846098
0.930881500849618 1.27871840010104 3.01163157827026
1.61063966753367 5.317146595135661E-003 13.3852357291602
6.49177056281005 2.77104722472990 11.4632182938411
8.71997573481582 3.29282005574138 8.52754071358499
==================================================
Total energy (eV)
--------------------------------------------------
-773.300605346503
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.21469060396009 -1.37891543843776 -1.64183531449797
1.00644978656857 2.24305821664150 3.06612754866787
2.19604785323301 0.854250701065271 2.92495518425264
-1.66707271571536 0.364935939748322 -0.997917281457858
-0.207726827398885 -0.352207447099393 -1.58052933101575
0.761192692776509 1.967415690885425E-002 0.807975624635613
-1.61988694364471 -0.484888229378948 1.10311765890783
-2.57643635237982 2.94541932224420 -0.467330890725837
-0.769373134491199 3.42688397901446 -0.853197131085985
0.459238730790763 -1.40062040406883 -0.154244652029936
1.69341181131352 6.366069860946351E-002 -0.138576911597353
-0.710979285039488 -1.93141036063439 -2.25963230885180
1.66051707639122 -1.87349676986973 -0.669090403298998
1.53485850163654 1.62162395354600 -0.768103130489021
-1.70766963412492 -1.61621044687432 -0.830318149154402
-0.526481086591225 0.167674039310319 -1.08173494066769
0.915072882463421 -0.207157639983547 1.63051844399608
-0.770707407599080 1.05871929539423 0.319368070449287
-1.47479634214219 1.09556184854280 1.71292980735935
-1.22320542835247 -0.653281486608461 0.526174040098100
0.856469688528925 -0.893001997275385 0.761840744975319
-0.759110920553866 -1.55726436029059 2.13891841273816
-2.23617798686652 -0.390710138526498 -1.15924055829238
-0.669537216412453 -1.52330060846082 -0.336956785151574
1.16025244497367 -3.79979768515991 -2.02245737797374
1.15514701993509 -0.385318991159889 -0.815081656006398
-0.545720114648064 1.51797996371680 0.809086515052656
0.792410963530037 -1.31612359602873 0.956243125107801
0.971342794388958 -0.124292832213682 2.20867764696814
0.647851613141104 -0.772605019402086 -1.90044857803729
2.02372198006317 -0.533612088432286 0.930653125554905
-0.174869633693273 2.26509081815893 1.51235985995217
-0.383248813929319 0.942982349182850 2.04001405499070
-0.561230883207164 0.696207676916845 -1.10746038403248
-0.203429121492725 0.324054515005170 -4.164425670744044E-002
0.147046455236110 -0.610580805945675 -0.323461699335608
1.80175896154112 0.142333018804766 -0.118898951365286
-1.22409059405476 0.660950068234847 -1.40638827344126
-0.627738718794616 -0.510558546946447 -0.839452317421634
1.10299318944158 1.16766814995749 1.69894860724255
0.673526868464490 2.50980607811102 -0.943143123518360
0.416348821287649 -2.03275247856881 0.361910537526394
-0.324859722794138 -1.56998511921951 -1.62490084540587
0.533515951598551 0.213465502759988 -0.170108613737246
2.35475806860572 0.991402180539905 -0.574502514628595
1.24940302155270 0.151822245538565 1.02172883446460
-0.459226298231479 0.124466439607654 1.11675764337879
0.846094819895837 -0.344869133020301 -0.629233812111618
-0.248436063340716 -2.07741330415709 1.49372883492289
0.158138122118296 1.69179511154657 -0.161679437921239
1.39841040223575 -2.04945235626059 -1.08292900167461
-5.545020551618095E-002 -2.63271767408306 -5.455267067670566E-002
2.177235538367480E-002 -0.152830051717254 0.376995050940086
-0.440378448179563 0.247291318145114 -1.14534490580818
-0.372064669650764 0.605622103466175 1.73746047886658
-1.45861766574062 0.105317273135503 -1.04987714664903
0.570489586190725 1.57172590678399 -0.100209614623967
-0.927250707605797 -0.525152063851842 0.181599955813231
0.387138990015861 2.25619716362254 1.89277143283303
-0.109808919394517 -0.999642394908774 -0.330393575058423
0.756755876551215 -2.457369901569963E-002 -0.998136010431230
1.17592889532047 -0.299962007221105 0.205362501354689
-0.863052521647769 -0.890534774161351 5.314889113917852E-002
0.199444866138650 -0.510360180428826 1.19872610503557
0.235892625764389 -0.991467789223199 -1.17515937502186
1.28108013331411 -0.647400178751925 -0.888536946195996
-7.715467776554093E-002 -1.85504852954803 -2.39177399996046
-1.09149647684774 0.497851817492281 5.846852279624121E-002
0.351183779354494 -0.896039482623604 -0.541951863281736
-0.794198249240608 0.977954001338297 -0.129646927619520
1.63391118289378 -0.356402076841292 -1.39262366549956
0.244729412688199 0.165961011734691 0.222833307610457
-1.10543220664874 0.498415761475285 0.869340114132509
-0.993793180592724 1.37957427719687 -1.39120381240075
-0.246376727081729 -0.544389493862227 1.11800027601465
0.611385152845253 0.353311386402277 -0.231255863640248
1.20634981424568 -0.615882531360158 0.151682166959882
0.521996931515606 -0.140837054576981 0.731651448628055
-0.649974212966368 1.45932606678557 -0.539483085012083
-0.963843846699600 -0.135797448057930 -0.983440322454395
0.824313623604278 1.63789377215331 -0.601329512260988
-0.285321667109768 0.927164994106980 -0.576301012822880
-0.593857183392149 2.45152096296375 2.33807236600958
-0.169654836567817 -0.102332086655721 -0.835118793988463
-0.715576996809362 0.698602785879867 1.54961462033481
-4.012244651857173E-002 -0.541275182148732 -0.637633320725517
0.280770816496856 -0.148436538151234 7.111879897121252E-002
-0.498634681448540 -0.195123705738182 -1.27014892018816
-0.502934397649617 0.761112634527290 0.292321907664784
-0.506888049105595 -1.35272837958815 0.357603698692764
1.03349659602417 3.24216898667064 -0.375007987397853
1.04373396102650 -3.238363630149310E-002 1.631962029075686E-002
1.09605120405929 -0.372361032268564 -1.32325234608379
-2.97076086717483 0.822688545162716 -0.510663167320389
-2.06355526698903 0.916598735166137 2.13157590260834
-0.939385885681882 -0.691140024650016 -7.900425047301489E-002
-1.32107256068110 -5.163159376496596E-003 -0.237959315982287
-1.88480554291907 -2.05772796557878 0.264399151452261
0.399608842963511 0.331076906448725 0.725204793600695
0.674007436978348 -5.280370177107821E-003 0.429350621815378
0.164140700339070 -0.592207972381918 0.484122993388803
1.04945779536322 -0.766013923201538 0.207007318284398
0.301184125342975 -0.724511043631181 -1.19953600486115
0.201812469407985 -1.723506513559158E-002 0.399010759449948
0.311935708528622 0.709904718245939 0.536712223973922
0.410175777696544 0.307962695248141 -4.028817461227218E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-29.8784136694315 10.9848060588726 2.78434189668902
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.32475890757130 -0.267699342214002 -2.77622100407451
**************************************************
Configuration num. 31
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.293615271501153
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.97224077788613 -0.157704296081450 1.834046995608942E-002
-4.041588148768129E-013 9.93845542202580 0.185715216449474
-2.259602873334546E-015 -1.290239839861765E-014 13.8072942501303
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.72020220439375 1.47703573060286 0.202980214755857
4.05780424490844 0.769578159684318 5.21306025420333
1.63253923681302 4.07756441560036 2.06922991966852
4.09053463978021 3.40267283547621 3.84691591141382
1.66543450370599 1.35706498376051 6.88395749040789
4.08701432068876 1.14179447467474 12.2872382122910
1.14125428178565 3.83354472217951 8.49906555011928
3.56899918162566 3.64811385886687 10.4874773010803
1.55273284514710 6.57793733484097 0.265812225623409
3.76192971858422 5.87179323186930 5.36193594056619
0.917610508237266 8.89166841045712 2.23170943700716
3.39168119654137 8.23427626587363 3.52918421800337
1.24582034151828 6.45454718536763 6.91615047083903
3.97583846522793 6.15165402770146 12.4289346325137
1.01186974640257 8.90724028711033 8.80368624084972
3.47878832633986 9.28429125103165 10.1688451448324
6.55981733994300 1.28862387733708 0.173120235519184
9.00589452822379 0.784085229243254 5.39208225307165
6.55077476986935 3.99247804074612 1.83196544713150
9.07461498820484 2.57685317083467 3.01292380388702
6.52613223167848 1.56397444135189 6.91107881190327
9.08907349200247 0.822552611738260 12.3952580374299
6.09714225244525 4.07157691035096 8.61997804483937
7.80266317129147 3.27320070558899 11.0920688097097
6.51869488040619 6.44341807268391 0.162720368655941
8.85318829531819 5.80216112288462 5.27446795270815
5.75379248792879 8.89657093718965 1.97406529913133
8.21012303649722 8.35658697380119 3.69524112035755
6.34946924530661 6.46475244250054 6.83192645580354
9.10018722265070 5.87657551099661 12.4822100589184
6.38541188324735 9.10080655391610 9.24894821645663
8.76108020995425 8.43247716908258 10.7964732257898
1.38730094304294 0.451433809121005 1.56581197921705
3.61432491986087 1.84609696403955 4.03936493785584
1.55771871593502 2.97045082209223 0.861467686287156
3.53097425556859 4.21992560211960 5.15644909480282
5.59958533376471 3.52683470147965 3.17428668154692
3.11531661110385 4.03922749000728 2.77094507876764
3.22827565713125 1.17057599721502 6.55765114306383
0.634116173064175 1.02305164104284 5.72867665144172
1.18650886010622 0.429196249361804 8.11141358518106
3.54482390575441 2.19354969734216 11.1215107366363
1.90067823663828 2.87766780723665 7.40145684061879
3.59454057184726 4.62102528931920 11.8073733437437
4.68288263129162 3.78515394392554 9.29523363088397
2.08523498408837 3.76347158026279 9.84920858263849
3.35459689926031 1.55225792060198 13.6756517347866
0.493094759684317 1.73813777191075 12.9696781679862
1.25524645532325 5.49074040798960 1.41112308931643
3.47763701789945 6.67796056088945 3.95167477601976
1.11284473514882 8.03341982514382 0.811310115566283
3.86181681093447 9.21892593468905 4.89281873823226
4.19093608753097 8.76688618333728 2.23227715216717
1.80285484811049 8.50467796857220 3.52398046661252
2.75521233757602 6.43017418292935 6.48329844720748
0.423741744420920 6.06641936404046 5.51800542603018
0.733768087987380 5.36171795030908 8.00574946823602
3.52049083686855 7.06251128233811 11.1207645278989
0.908400953510077 7.91031773054250 7.55928978405671
3.61023244898840 9.68664253261315 11.8108567563561
4.89105141941104 8.61071046487520 9.58445996391814
2.03788847092708 8.57910669184671 9.98798171259822
3.13712146920119 6.65047590657084 13.7312618576928
0.755372829522800 6.21753671043136 12.7490664308490
5.96742326795501 0.521636944548806 1.40692028644327
8.45423307387979 1.81634560651633 4.28732677514703
6.56529850764662 2.93756715832705 0.492432398809598
8.71979123858743 4.22884053817903 4.77112720646957
0.489148258635716 3.56262100223919 3.08037695217823
8.02645837594111 3.76980534157067 2.44937107750656
8.16071376486481 1.33385183420707 6.62674086986816
5.69398524588371 1.07287718590453 5.61327794073011
6.27561437181056 0.647364168549692 8.24057098260043
8.75237160976169 1.91807365653974 11.1951592653432
6.23729334941357 3.10507630010252 7.32243713412851
8.63312810157936 4.41694247130761 11.9696473833136
9.68751406693630 3.00017731410222 8.72635285540779
7.40165454208614 3.85795882706332 9.58849874119673
8.04349503434498 0.647386161890189 13.6040233283604
5.66132683113776 1.12102354088015 12.6452323546382
6.11101357355404 5.46562558468163 1.39348935920811
8.28040178124107 6.74984631866758 4.06486939033157
6.41605761382226 7.98900770110198 0.785294236943866
8.59757313641824 9.18103382775445 5.17221397423672
9.26551048796854 8.67744477703108 2.54602768370595
6.62032211110325 8.63982936268945 3.32133152041741
7.97634536656523 6.13085021928748 6.59025583984351
5.35809264892180 5.83299365278475 5.75471084195315
6.03319674140227 5.64577985176236 8.15772875887074
8.84788808718201 6.88163311917198 11.2246144160958
6.00556725879281 7.99044940985221 6.66881121228754
9.37238399588516 9.25785266054495 12.0226292039745
9.39719050582457 8.69496442677550 9.41190156092395
7.24236311674221 9.09916306258939 10.6042842002366
8.09402143177397 6.32603279220517 13.5919684113986
5.47266754059243 6.25380291743848 12.8040227287678
6.85973379134025 8.03166697772178 8.50793448154155
6.75596824018487 8.60779155978575 6.90788593724332
9.12509117478073 1.92634233107646 1.67776844054152
7.87939752430462 3.88312904308339 4.51469548577255
3.63687594243750 0.494007211479746 9.11164809515946
2.59544013097991 6.69456852554544 10.9370385531048
0.250852814700201 1.56189834044581 3.28144282866916
1.72818093302571 6.935624042909423E-003 13.2762683880054
6.51299902195905 3.08214176636398 11.7647662034460
9.00518793682572 3.46747905324896 8.40774999601332
==================================================
Total energy (eV)
--------------------------------------------------
-772.484378718666
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
4.651295726864896E-002 -0.164114070817665 1.53506658424986
1.51016465580612 1.52834257935402 0.333796048450349
1.20315990531279 -2.48049612226422 -1.01617718427299
-0.256913311089881 -0.435177345317648 -0.618314311408620
0.984037160554700 1.28295414361395 1.61265152023214
-1.01859076142538 0.869954173995563 -0.822579551736523
1.14179439845111 -0.288667252452759 0.143430794725623
-0.637892289764927 0.294961881155365 0.272714046457682
0.560183083960768 0.516744808147267 1.23478188743883
1.24406944827614 -2.09767853577335 -0.639470140295437
-0.971940611605496 0.930649887512899 -2.40401585695597
0.468175994168798 1.59436191064267 3.51801715870372
-2.37187524739145 -7.013305430429259E-002 -0.125094668095392
-3.00983270011797 -1.45217605989534 -2.25979572196052
-3.45052037563099 -0.848800747073843 0.660534867143580
2.81554288160082 0.331761334086228 1.47929261431995
1.09050528154352 2.12979088861846 -1.19367497032944
0.127643257386143 -0.925926838090102 0.356019479174131
-0.243632596151777 -3.41326503403227 1.09290207930945
-0.136038125217601 1.72757205866794 -2.41271387835616
1.24932929607320 -0.846189049746200 0.798112673505278
2.02792837503015 1.42326553982271 -0.615745088899737
0.495513682499365 0.895777453706728 -0.260117293500536
0.706450038329302 0.400789831687561 0.567733375857570
1.13542977300918 2.23555168536755 2.03719610688933
-2.07983367742482 -1.18308817215228 -1.51173541988851
2.37696441235451 0.329423214003499 -0.816158727375570
-0.995579864305521 -0.583270251886363 2.84950524642247
1.95128307181365 -1.63214423274172 -0.427490090185554
1.16302687679279 -0.491173135672637 -3.17295236027809
-1.35239120487599 1.85314516090359 -6.434987291376829E-002
-2.25619675546515 -5.623318951090787E-002 1.55222061249797
-0.274046709407722 0.776424834873032 -4.021274213589664E-003
0.946615640057138 -0.446829159722176 0.450397831617959
0.527930709576248 1.02447007696005 0.862054516447325
0.865230405716708 1.24169126737597 0.430539662432243
-0.100761529283314 0.366558426278652 -0.356528948035217
-1.95539054734039 0.956259686606759 -2.44125365871826
0.865801153465900 -1.84463529806539 -1.14585909042509
-1.17861136348685 9.128742989353539E-002 -1.68656027310440
0.493730425491238 1.66702511989629 -0.265877368160047
1.41896386579435 -1.36615432790417 0.902056293564862
-1.05335787215032 1.28405302950847 0.107772115851922
0.935226478955182 1.43923434022636 0.803310795220968
-0.968595874015066 -5.148730714787846E-002 1.37882417790342
-0.971665331324070 1.07439373643201 -1.17482998602316
-0.274628394011186 -0.397802517100279 -7.779100229126418E-002
-1.42310789206592 -1.30907434708276 -1.29744090408164
-1.229174620036295E-002 0.359265068619650 0.664772825151401
0.969585095446808 -0.129382214197774 0.215483567633727
-0.121273910534372 0.137936394228684 1.43446838803913
-0.404284568972333 -2.09453508213302 -1.89488181835685
-1.35254370635116 -1.10596979256390 0.281897318963668
-0.901835638386329 -0.155011858922771 -0.836261461341201
1.98529062140336 -3.481495648311300E-002 0.182472053073952
2.22447354834496 1.29686781807499 1.22932203684357
1.33196257278175 -0.440299967659978 0.325137365978699
-0.968287471762896 -0.953797263821792 0.352957211210044
0.622713131552142 -0.938505239114530 -1.04549100704437
4.378241590591651E-002 -0.872181587410849 -0.950175969111648
-1.29467697205158 -0.260898216202017 0.620062975767366
-0.614659623376831 -0.663331791810867 -0.445933926921026
0.289625364264744 -0.666473265780671 -8.378220373747421E-002
-1.84934000408410 -0.750849280133905 -0.888174528525218
-0.484079228584683 -0.641079841502517 1.17292317350142
-0.474089605588673 -0.144284215586365 -0.932497115807352
-0.471343389768828 7.592355115665987E-003 1.09168410158738
0.905110610206402 1.43309981955643 1.78372234416381
0.822959918273022 0.838142844515552 1.24192526878478
-0.154588065527841 0.224468414170233 -2.976353049775176E-002
-1.37705079968241 0.101978990124903 1.26302985434934
-1.41648024999393 -0.154201560343662 -0.355447143893535
9.195451030516442E-002 -1.31002752001277 0.828651002786324
-1.31479152155647 -0.144053066707720 7.257342874989096E-002
0.173407422334230 9.794887553559760E-002 -0.401339183222576
0.211509293200840 -0.492160253792519 -0.401993798728819
3.51788987115565 -3.41139665242068 2.45440776491465
-0.121298592165018 -0.256718285461698 0.394031933013885
-1.28536500150890 0.856731772647482 0.557793428691397
3.699549376323005E-002 -0.264414750703239 -0.536451414186870
0.125761888694181 -1.653095800070540E-002 -0.158680500867422
0.275848098665432 0.837342131093461 -0.234203113203319
-0.821435831449987 -0.712737007092797 -0.278616066812332
-0.149594884855979 -0.380175820496971 -1.71098136557097
1.00349875611578 0.430223213131465 -0.342568960785285
1.04854086902725 -0.103890217153205 0.406289254725574
-1.06943274767963 0.297236236724521 0.303760391140566
-1.51756804844936 -0.122503505727395 -1.46606985780201
-9.667915500714086E-002 -0.818353608829757 1.66503427852677
-0.249564658450897 -2.825697900507440E-002 -0.553044756838286
0.678641083223732 2.94960958612573 -0.404655177847000
0.808468682040362 1.07605622025910 0.845128779574247
2.99897982157781 0.210189459074754 -2.53000650102964
0.726814564794982 -0.134987948519728 1.13475461361719
-1.47525394299079 0.275480744055735 2.07386955503380
2.26245363442844 1.587896843641073E-003 -0.766414472641777
1.39265156337145 -0.887549853654866 -0.497066616553485
-1.05527887848617 -0.702779917189314 -0.613282325578630
-0.157805109102415 -0.819795329016502 0.196485783569875
-1.59798900516848 -2.397486978959725E-002 -2.807712418861350E-002
-0.775022941825816 0.680601749313404 1.560703413250417E-002
1.19713873422006 0.839696116648061 -9.831421908553897E-002
0.980614233731872 -0.990070405325453 -0.776298456769545
0.107706023242456 -0.102938871512855 0.193582259686193
3.870968219555887E-002 2.965762070909441E-002 -0.104645913970471
-4.64294562478304 2.84461143769727 -1.81430165657466
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.342513633966856 -13.9033732941723 9.30642812820815
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.65010044618510 -14.4015714942802 -3.94951069809970
**************************************************
Configuration num. 32
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.293615271501153
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.96821306641682 -0.126099683086961 1.330154847299463E-002
-4.088152684200876E-013 9.95135360107299 0.215365807163189
-2.111266076112023E-015 -1.255304272100785E-014 13.8134710426419
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.71927019518386 1.52031404304341 0.258461816204572
4.20358796865285 0.752547992535330 5.16437330500051
1.62792494722351 4.08288098773221 2.08551166280014
4.05004371680129 3.33949200039267 3.81995021542717
1.70572150136255 1.40463386942837 6.89390009393054
4.14551688679922 1.19031245085928 12.2429954719121
1.27539143082970 3.85988508026253 8.57883581111521
3.57085378517150 3.69095843803494 10.5724367763509
1.58539973874927 6.56711546692480 0.346726918095334
3.77860537868549 5.79897099609718 5.34539975255583
0.914289685986366 8.95686223021899 2.15146351920417
3.35438719414133 8.35921681709066 3.67028705817289
1.26181745123820 6.47383713129852 6.91310098303345
3.87872767818171 6.13534734136258 12.3902037428794
0.927180284461468 8.94586996753986 8.78175039143721
3.51366745213873 9.29287587152081 10.2544189812545
6.55083243389412 1.40089786921263 0.166404195424975
8.92445803570790 0.841326753870035 5.35247215649137
6.43884387374670 3.98520246424479 1.89921190743788
9.08223602556138 2.74149493105800 3.02942610179955
6.51180605073973 1.58949590022080 7.02703420513856
9.13435490023347 0.865473096712605 12.3222871669796
6.14603440288890 4.13799123177578 8.64601362800836
7.84477230697155 3.25667806790057 11.1917555385389
6.55032267547452 6.63100121658004 0.199693009493067
8.85634472847621 5.72757088715653 5.27691372288052
5.85505967421971 8.98029351473740 2.05188259546284
8.19441759277371 8.32957634748945 3.81641687788684
6.28723232544392 6.45083677269239 6.74360562981269
9.06054817250772 5.85490314775390 12.3347960943516
6.33098405594652 9.18199992640060 9.25102513541579
8.67640696873851 8.49739947304807 10.7467652759565
1.32059349856980 0.511739020191544 1.43265259774080
3.73106226226870 1.78742696568532 4.01512597881899
1.54944806391527 3.00204715268962 0.868171174211716
3.61901309671857 4.20622100257694 5.14704848998773
5.58484516062229 3.72357743131343 3.26671269271015
3.07480358500366 4.08473096934064 2.68736950758787
3.21947759010207 1.01034372206922 6.42824580904088
0.563469905354671 1.09678605013445 5.63300904069725
1.15555082736769 0.493025160950769 8.09553194644043
3.68159774189000 2.15879834809040 11.0838652057645
1.87005114255584 2.93725640985384 7.33864002214038
3.70825103872982 4.67048108857537 11.8585918558112
4.61697802900312 3.86833394128139 9.36647281720641
2.13479639392865 3.79511116278941 9.90439952448207
3.39310785830859 1.63864105026720 13.6658411124818
0.575176108381392 1.52994690433992 12.8454006804629
1.24841784318743 5.53361929041850 1.42785860143776
3.55506588262982 6.70561361374340 3.89681413707660
1.10609162260491 8.00635859393003 0.877527302997417
3.86943858598688 9.19122331175503 4.88471491294187
4.18832961184217 8.74776450785736 2.24532595214545
1.72265405925907 8.53295946238894 3.45893654730134
2.87160605391923 6.41925983449629 6.60502724011469
0.490256167399631 6.26462480315426 5.48080040604246
0.948177635342409 5.40895152993330 8.06742395798546
3.44146159928599 7.09616236170312 11.1593433855651
0.977560261414067 7.93449391000426 7.56869970259184
3.54834851537844 9.68144188803762 11.8284404213168
4.87883317447556 8.64354039508792 9.52927259027687
2.11191727579859 8.51954403925753 9.84304293741593
3.09727176582963 6.52672944158548 13.7312325152824
0.630533098469540 6.12003011244481 12.8948004306425
5.91518919196557 0.545936799295960 1.36513166652310
8.30968149566681 1.82448806680437 4.23430790905219
6.38454401958257 3.13270431815070 0.374998317625734
8.75729013413579 4.24825632704863 4.65533753484549
0.552809756956505 3.67842516808700 3.22579500738129
7.90383937151330 3.85963866115648 2.52975866476965
8.11427791378351 1.30681142951933 6.72343563549973
5.64680323964802 1.12525948308880 5.70192775910145
6.22144789058532 0.728317965060968 8.38279072673802
8.64116780987733 1.88740949512845 11.1506258968817
6.20796545428783 3.14481888566462 7.26388715830206
8.63437435220602 4.46620494115453 11.8898469107436
9.74662127816847 3.10235248559241 8.72898922397496
7.46552921360066 3.81995014801994 9.59093924277775
7.95941955083853 0.667311152700726 13.5749779120896
5.65732139102367 1.02089896478810 12.6121277478776
6.05134981659353 5.53981197923785 1.47750108485239
8.11498488244599 6.78601800169982 4.15321014949898
6.36714637698113 7.99827658088725 0.959658860393772
8.61410182631329 9.26399599169252 5.08934427150143
9.32912880805697 8.70385424676206 2.64109388331736
6.69652651601583 8.70811092130581 3.32669531136919
7.94685737660761 6.11493924717771 6.62313178826132
5.36825128471982 5.79563307790220 5.63715302140703
5.97999028413006 5.75475545931061 8.21045186840299
8.79270040095217 6.91097721328152 11.1683345241934
5.86293734423711 8.06877136889011 6.64982951101938
9.39835023057664 9.21362122529034 12.0899939022386
9.43873753941170 8.77329928966034 9.38217267293226
7.22860874865118 9.21681425286915 10.7069215240891
8.10209556647624 6.44730428815438 13.5693287082569
5.45513382550027 6.43690743392747 12.8330831764136
7.38586764182935 8.36506104464574 8.37848456618717
6.49834280800890 8.84172187755565 6.91648057264390
8.66530825314236 2.16570528648025 1.72433005411116
7.82866272758468 4.28992188524894 4.16624444001829
3.33608296357973 0.642754654252007 9.41560360035770
2.66017740363396 7.15635464456095 10.4878570621774
0.150263496300691 1.74506810690276 2.86105228395519
1.92046687719442 9.83144682013989 13.5830287166319
6.47756252853666 3.21112175852858 11.7243049501733
8.96261104924688 3.68549304091314 8.51131621272692
==================================================
Total energy (eV)
--------------------------------------------------
-772.078548335110
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.47056047087752 0.534894878469082 -2.17990778568905
-1.98232487672100 -0.622583258862656 1.02196171831355
-0.907236601895164 -0.105822537500240 -1.75383195991913
-0.184275226574642 2.91040900320416 -1.73670230466239
-0.865970535890304 -0.514969093473280 -2.01666936487691
-2.97641463984298 -1.87705008215429 1.10499081881695
-2.14265029950724 -0.118171936179890 -2.31603489551774
1.04879025675741 -0.732671016683543 0.457508989630911
-2.11163653481133 1.20127137558124 -2.11077791707491
-0.631501745876938 1.78698370640647 -1.26025165087000
-1.84511103875837 2.796526355073104E-003 1.036481206623406E-002
-6.040756137134547E-002 -2.73725011898008 -3.06546662864717
0.952662080541978 1.00074945696107 4.679508687166711E-002
1.94432020429341 2.38762958796908 4.684580742117121E-002
1.46071282146937 -0.103067850161545 -3.342452729098838E-002
0.409298869736321 0.148945756244579 -0.319324442688447
-0.622283885604530 1.04006150717559 -1.42678407434365
0.338855274795832 3.846527023169599E-002 0.944962158918055
-0.651489530837120 1.52081833446281 -1.98553597296211
-1.33971360771454 0.192923511097188 0.714380659829340
1.29611078531000 -0.802646028470230 -0.297847554446039
-0.655950320740025 -2.72116020420728 1.37413263217593
-1.84127651208046 0.209547204522629 2.450123940116705E-002
-2.12785547336218 1.82498744290036 -2.35745328069156
-0.847828426893494 -2.72201371516426 1.40708443265942
-0.269296969394263 3.01682154800458 -0.297261802220120
-3.64435052680463 -6.009112592394163E-002 -0.425141564715343
1.45412248671247 1.81584822773635 -0.980249772604701
1.77125683847505 1.29584723878635 1.47499753325370
1.34884766508051 4.62543734523873 3.11585572920458
3.07753978941526 -0.209450510198917 0.266447430645384
0.586858037602814 -0.419580646067995 3.33995685937280
-0.635466614540599 -0.454771459736619 1.68769376149297
0.332433168777798 -0.112182014708097 -0.787983397060462
-0.446723424228050 0.754888279266820 0.401655514493096
-0.385628998378879 -1.01262498924250 -0.249641608860372
-1.83245018948039 -1.45825791176806 0.528434584924175
2.03346762783596 -0.935276097037151 0.901250920374206
-0.804811972031452 -0.343330314040121 0.323923546006111
1.05540207457479 0.710498473714352 1.00082490184002
0.370338515151840 0.762042684645526 0.120566446036780
0.338352412477884 1.52854455130729 -0.493176121531564
0.230719869622140 1.07057634992703 0.651359100612832
-0.117752012988618 -2.20655503442769 -0.513746848839390
2.52474954929042 0.460331848126041 -0.743017193513377
-1.01173121060535 0.572621900571649 0.185870808838393
-1.32860543874405 -0.764802370636493 -0.646715070926534
0.645652975942133 0.566265744355734 0.452637439994427
-0.320052069573897 -2.88728036192735 3.45679754371868
4.486023884333145E-002 4.855762955361163E-003 2.15832310482815
0.410585963131014 0.254700435603954 -0.444391147466855
1.15045284470641 1.48821115627680 1.47275986256552
0.246867394901332 -0.249355540926109 1.75274251678655
1.78419116460695 0.141150226636251 0.577182946168386
0.880674293811710 -0.737320200873194 -1.38814308744578
-1.23867147372008 -0.491289028065426 0.630457771745862
0.375220199775227 -1.01619616340879 0.572973600783361
-0.478580237534584 0.188118567060871 -1.00033986884414
-5.544102458789756E-002 -0.992211258239177 -1.57636663542462
0.931761053498638 0.692024763762061 1.34453818029379
-1.64374383262122 -0.409728419426755 0.664107120574913
-0.789734891874323 -0.189529743836023 -0.476322003369472
0.823336227735349 -8.900272343702315E-002 9.161501332113710E-002
-0.528268259686435 -0.161636093189513 -1.03439768181608
0.360254667951831 1.74164156733172 0.339452404381122
0.686957527803083 0.855905128338527 -1.44405708732666
0.280043966471512 -2.22721909617994 2.07204863187598
-2.46198600815659 0.773412944315519 1.05379896188961
-0.194399798393604 0.215410204399796 -0.121925051202937
0.875511044326777 0.360528774759605 -9.721613281050712E-002
-0.625087575430909 -0.519827147861578 -0.362091082802811
1.46772297474428 -0.233143296071516 0.465078292973251
-0.353017156032849 0.208226376831385 -0.141696029234013
0.348194535418850 -0.914569280286353 0.241909568693401
-9.751682804123181E-002 1.81254498064829 1.67056728284280
-0.183810995041688 -3.51163402455657 -0.778823414893765
-0.556996770028016 0.489727793386808 0.326335392948408
-0.943088414658701 -5.363574747395863E-002 0.361133530950298
1.52128869742790 1.61560043531214 -1.03778536277282
1.92465437714804 0.551466435881334 0.614638881011214
1.23263982649343 -0.228066378096742 -1.42000976240881
1.22282784496037 -2.12950027412457 1.03051105219482
0.684203415910389 0.267279425919067 -1.67858031101452
-0.275371811852818 -0.302158709127287 0.588921957182145
-1.06388598450158 -5.291273864626243E-002 0.335125111618308
1.05876302353095 0.185934428203502 2.27043191090174
-0.358186339658037 -0.467263740181819 -0.801206270976159
0.323349924797603 0.117494177966797 -0.318927589821865
0.396074392540085 -1.29089408107648 0.130493014325000
-0.316155446148519 1.00953378835707 -2.05188278187849
1.54616524257417 0.783148805863767 0.330686915410549
-0.485548496979253 1.62301736607301 -1.09543636300456
-0.804534524628038 -0.127125601957487 0.322565000035174
-1.39283403398558 -0.248020538577253 -1.38201574477950
-0.499601190947513 -0.691847363204804 -7.381652299466385E-002
-0.309562362474938 -0.211272552016299 -1.00473155858998
-1.36051181028678 0.670160675180018 0.926410780579253
-1.19328980109916 -2.39123918133105 -0.814034278194707
0.588849448047113 -1.04096147547563 -0.766396308963166
1.49641219190431 -0.376761224555009 0.659510275166922
0.168251986068675 0.127706249594111 -0.544535629424241
1.00087133288446 -0.490826563811247 1.44554023857808
0.904297074599058 -1.63897327997842 -0.701770475843524
0.151248140411856 0.201855632473740 0.188201733986960
0.218009606291189 -0.225348728740349 0.256013363788141
0.990384551294963 -0.742213173559148 0.587216823526345
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-32.2209229471849 -8.34496628161486 -12.4945534379319
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.7353728901061 -5.52133647007203 1.25869335327324
**************************************************
Configuration num. 33
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.293615271501153
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.96268168595628 -0.112677561915391 4.794898870569192E-003
-4.133618259815007E-013 9.96131989244127 0.243807012038045
-2.051850519334860E-015 -1.353999255073916E-014 13.8158287972263
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.74082138011603 1.62104460430127 0.191049222351063
4.23934009357305 0.779168378797629 5.20455954399357
1.60755457444660 4.09030422656584 2.06594118011169
4.00086541636678 3.40803579126685 3.78396804697512
1.65318176358612 1.47183915913307 6.84252953630916
4.06942292854244 1.14442217189439 12.2650513191846
1.24722406115175 3.87654648584844 8.55499186180180
3.61101125908785 3.68831836072394 10.5694663899094
1.54719617816735 6.60770511567925 0.337819243801493
3.82421025121116 5.80674359662669 5.30319538108971
0.810716243737833 8.99479566665299 2.14607498967154
3.34413706077693 8.26024831112035 3.65761715974408
1.33483404235274 6.54435353753380 6.97415484761685
3.91446136021871 6.21590892826240 12.3939055092441
0.941458880739426 8.96112451940000 8.83482260678518
3.55536280740535 9.25917609768308 10.3719840268984
6.54185639014631 1.39779194182753 0.107489306709013
8.84908840766323 0.966382662401961 5.35922378296259
6.29921563625517 4.04222819020362 1.84596197360515
9.03812284407933 2.80849514346091 2.98339085804681
6.56089451471205 1.75243820715965 7.08416138985906
9.16643278655779 0.844857832767477 12.3266226433447
6.07041156378143 4.17074742755853 8.70798277749595
7.68990664522272 3.31972348105643 11.1945082480662
6.50894631086118 6.58291786977252 0.279141308594199
8.84539569003657 5.84822398062658 5.27401826644787
5.81772404787408 9.03120950364550 2.12391168493421
8.21573979757885 8.33814923569797 3.85978108347189
6.32083039295920 6.44916345783003 6.76528782432429
9.06169218850023 5.98899407314156 12.3440608066802
6.32407958296669 9.22645581945951 9.27673479052159
8.58240535997980 8.55704211331902 10.8449422725781
1.14322106286499 0.573645214942127 1.42183051109712
3.84267627407057 1.80928195852194 3.99140903402666
1.50588433727762 3.12363314695801 0.794525925862139
3.58746225982008 4.19961907124829 5.14906667843734
5.43616960880134 3.71437722303991 3.18365929136486
3.04952099430467 4.07153341431000 2.71010517567212
3.09989807770305 0.868136796450350 6.38472034225125
0.518667262036730 1.22635260826004 5.69494850471965
1.19629287051420 0.642634501419009 8.19494310506350
3.82835975283194 2.15282691869042 11.0433891100657
1.97431470135942 3.05295586492106 7.31259620795356
3.70558052416521 4.64272878496893 11.9536726491384
4.67168001558600 3.95247265640654 9.44461890250156
2.12076681463223 3.92872234441287 9.90359311062230
3.33391154429746 1.75977568778552 13.6091871447078
0.608669822295732 1.38378090801065 12.8414081162764
1.18834232113149 5.56769170756611 1.47163054050182
3.69219608213501 6.70371229104095 3.99146045880779
1.13677756299073 8.06606852200470 0.860120231339140
3.87239606719791 9.21326644626558 4.89471963157705
4.31165591905383 8.82905535706475 2.48182093276533
1.76540298065217 8.62355519615769 3.44721987706599
2.87839337907475 6.37334061101197 6.48729502958904
0.419410736207266 6.37890938256389 5.67591806599618
1.11355848385709 5.38479753938960 8.09640947618063
3.43786878034422 7.13012014714345 11.1057399177562
0.908969302590073 7.88656264899017 7.60761609499406
3.52430541663555 9.66901015492359 11.9891788682543
4.74629034451218 8.60163855455836 9.46649732262452
2.10691197494239 8.43021585252612 9.74953284458556
3.07883111283107 6.43514140663640 13.7397899850134
0.600723043949344 6.24350387679383 12.9115050755007
5.98763997522188 0.642312171367474 1.41448436622737
8.33374530582306 2.03380858919351 4.22859638574763
6.38148751584611 2.91855888733100 0.506054398824948
8.72526991762020 4.30777804155329 4.62665381705141
0.572628976287207 3.67638006255018 3.25034036415955
7.80475003499557 3.80728571329266 2.41753481093779
8.01625487307316 1.23630388106558 6.73728113430031
5.68109201811360 1.06227909928103 5.85803954284543
6.14633519404885 0.780585938064729 8.35804376602754
8.64813364788055 1.83446121402293 11.1838594809535
6.24003868135400 3.37074749966745 7.29028407144032
8.63868231427846 4.43771850371791 11.9889966078456
9.76757726260065 3.09228773315216 8.79296821297926
7.38415882872871 3.71267083071028 9.57925350299709
8.02539006250437 0.761685314918738 13.4496718362046
5.70592308494256 0.893186629512107 12.6658532431293
6.03136289389257 5.53130619930968 1.34323285730516
8.09258578248684 6.78132561321871 4.21149723678516
6.43782723442240 8.00851032444694 1.03008275299710
8.66978283757181 9.38014086759491 5.10288298946061
9.23188565275548 8.65594968077415 2.58510956043853
6.64714910115109 8.75410676642195 3.52958276909398
7.88900555820647 6.13992681015270 6.57737457386438
5.42244304315725 5.88362251711403 5.45405226885704
5.97566536440624 5.79366558527275 8.21577721970120
8.80861758290560 6.95235546366996 11.0670394288118
5.87227825095500 8.05394723483819 6.62485191010579
9.36637156637576 9.28477913111900 11.9990362544689
9.34069548789168 8.82640798216075 9.37655571791153
7.10006190059955 9.22195541562315 10.7234708534218
8.02462768853894 6.47273564849107 13.4956512542509
5.42161125880904 6.60473750289466 12.7953395653123
7.15045129568303 8.28632463525153 8.50095963314717
6.53732714064814 8.69814429842749 6.71978454738860
8.65013004568485 2.56617424199405 1.39427700853558
7.71027878451360 4.05438791576425 4.62780005698864
3.50295393156477 0.809027437020892 9.72496471308006
2.71962366393203 6.92977646771693 10.5592834044899
9.70543688583036 1.51024326536268 2.71162825363404
2.17596551536678 9.58291609787334 13.8478233989563
6.37147890141994 3.26707124840253 11.8453111430765
8.90745947155588 3.48565986904606 8.48315355149595
==================================================
Total energy (eV)
--------------------------------------------------
-772.120321876322
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.35711147308622 -1.49895689455527 0.957508817623729
-2.63679931620957 -1.97837689358903 4.973386023090704E-002
-1.49215489308095 0.666224144172509 -0.341244165701050
-0.922637684465656 -0.589443197911394 1.02844958867489
0.796012842228933 6.485709581856679E-002 1.07306196699116
1.59506325718371 -0.481971688778072 1.41350073483964
5.188419311765217E-002 -1.06331326010438 -1.21847535208639
-2.32215191989856 0.369320973567699 2.03113361292507
-0.839310268347378 -0.220141169072403 -0.105301906112159
9.724238466465765E-002 -0.463300702703296 0.854302575790656
0.622574065031524 0.701084448753222 0.408224090086592
1.08180944947284 1.63775115629687 1.62456003771274
1.19319857843238 -2.21772977631131 0.361913438108538
0.289557775018365 -0.707068596371385 -0.894220981861347
-1.95190570984469 2.33969822972018 -1.42304441800677
-2.08457349697368 0.483090745275829 -1.65009122180295
1.72921815591789 -2.04472501655414 0.158112166788875
1.70638864573018 -0.395147765810107 -0.176278716422292
1.68918316220453 -2.93785697154399 -0.300869110175958
0.467712350354332 1.49444344641058 -0.986773130727589
-2.32938700409804 -1.78792498654129 0.350753324909597
-1.17001863755280 -0.935878218612282 -0.325966264424966
0.244785238682591 2.28394963649528 -0.871553652687535
2.67994988225356 -1.15431151070776 -0.349555038594427
1.158823314654354E-002 2.46692710808284 -2.82944286642934
0.563974132125939 -0.651438357973305 0.836613625502832
2.35839197376580 0.647610448343934 0.461306544363527
-0.783956217303142 2.91476533629716 -0.321421755884713
-1.55518161301279 1.08647949476169 -1.31172283678814
-0.741756812974822 -0.518765515228017 0.104350761093791
-1.79149952849274 -0.176882247258890 -0.571864146080710
1.06562374537765 -0.507158148190871 -2.40388235075694
0.476016842770295 0.612488982927779 0.114013396845288
0.326460608124750 0.192474218629501 7.775049109795271E-002
-0.183782613699863 -0.837291154593786 -0.590005937007637
6.356617069853245E-002 -0.168213022430300 -0.178457428931393
1.46452766074862 0.200125385768060 -0.919990131654919
-8.304958436028005E-002 0.279463542107066 -1.29238169771795
-0.108784806641211 0.712219787502247 -2.929035829126199E-002
-1.07217226029490 0.516349690005695 -0.357386389432524
-0.122161289472597 -1.85293044838431 -0.211401732080915
0.238109683601997 1.37312621077021 0.276596641202029
-0.582482024677560 -1.05254804172595 0.114651103401130
0.357081547663561 -0.451244946572813 -1.30439955978154
1.18186058122920 0.228915527376945 -0.815159297263662
1.24462513703537 -0.533818935883218 1.26393409837645
-8.717681953547142E-002 -0.688285123746494 -0.640397104525611
2.64541085481450 1.32908191581250 0.624730681564863
0.174244058794638 -1.25516372287810 1.94771573786762
-1.53557334258277 1.07929617658536 -1.79529754103778
0.140103033584903 0.274416276467833 2.506513884027014E-002
0.502290692542087 0.533216695311646 0.220783291581076
-2.45318670827546 -0.949635198624581 -0.938499071980341
-1.969430053455810E-002 -0.506675737687720 -0.887835412654574
0.384249628654732 0.298353245344326 2.017535515958419E-002
-1.86542225600242 -1.02860197361920 -1.91388322244557
-0.435952734867082 1.70178889142809 -0.583078050641179
2.97112153302767 0.367638226311827 2.75418658714823
-0.253798407919570 2.71208202813531 0.513343630254888
0.155243623698840 -1.01578793062155 0.199300025528843
2.25671978629462 0.768781460391620 0.335079608405263
1.96603020237285 1.16795555366380 1.83588774966399
1.774745188552257E-002 0.532666064022250 0.416205666573805
-0.483058898529010 -0.277619125976005 -1.48947800603820
0.100985993998733 -1.46598841692345 0.956815795424150
-0.700664623395195 -1.40297534272256 1.35286354018496
-0.802123201061365 3.40467615825785 1.36032597349777
-2.58608101562895 1.26592187585710 2.13820577355930
-0.847980998180283 -0.241773184839893 -0.778052376659337
1.916195775000035E-002 1.26428349804074 0.312413324467843
1.73602788154950 0.473987371331948 -0.511152009448233
0.192133957898061 0.814325894439519 -0.337535727828896
0.259450712777811 0.225670572418095 0.800766446735456
-2.22934280428415 3.32587234576161 -1.02344645741889
0.325202077506145 -1.84594019031545 -0.230047200529881
-0.241867744157296 -0.315772504746109 -0.851186301373333
-1.09567419850715 0.103549786818996 -8.983353876721596E-002
-0.530616214527619 0.343772972874350 0.940361345070924
-1.10945830289900 1.06457552160705 1.91008402819150
-3.19629316778429 0.685730940144047 -1.88531037049845
-0.532774736176787 -1.54573009721265 0.777017561516243
0.876201885686227 0.631732295015522 -1.05044201846344
-0.227041616942906 0.326796591497022 -0.326706535281353
-0.380820233094892 -0.926825692536979 -0.487213700527901
-0.551145885673406 -0.254392044338859 0.658802693259223
0.897094228337059 0.243244721635674 -0.686366408484971
1.02723368516095 -0.774044365271830 6.620354729902636E-002
1.98358764912268 -6.311655489212094E-002 2.57459653086885
2.914231605912558E-002 -1.59866288269223 0.758913895219423
-0.465537884936154 -0.172263067044245 -0.239219646551650
-1.00070944151417 -2.47708332155345 4.458132740706982E-003
0.681308535732182 0.851109465833859 1.22468443936677
0.446839115410980 -5.067562094021129E-002 0.908894752411976
-0.334925319699726 -0.283905764908661 0.136243570369875
-0.997842429371346 -0.201767848786952 1.00673935334940
1.48273673858538 -0.230684399179544 0.624645834236455
-0.153485618788863 0.287931951384931 1.339041334573251E-002
1.60680542391751 1.53002392247553 0.132419496652773
0.999558048241281 -0.864659663310168 0.231400281351981
2.27779278356899 0.658032331284507 0.106276475788046
-0.253806634976079 -1.98522040494341 -0.691821396712215
-2.38018109501339 -0.751121094571012 -1.68023966240715
0.802902539847112 -1.34368032181554 -1.29775904396933
-1.107094697301546E-002 0.653509017681003 0.139250644929970
0.175341010941041 -0.147456506872696 -3.485098615478320E-002
1.16221062390827 -0.313366205595704 0.605310067193488
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-18.9457452047223 -36.1035216172706 5.03575089039585
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
7.21092439003509 -12.6435614319698 -5.32251941136859
**************************************************
Configuration num. 34
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.285052099391589
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.95539373718833 -0.109851404220189 -5.859290237885613E-003
-4.154890682560043E-013 9.96278480633046 0.258575747095576
-2.051387328143185E-015 -1.329804953442449E-014 13.8125119722144
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.68176963374751 1.59571500812619 0.217418543811889
4.19071588997030 0.760625644213277 5.23241376525615
1.55992618842046 4.03994038046108 2.07936312407288
3.93760424453446 3.39853285452529 3.79089742264847
1.62195071160013 1.50559367154178 6.87058722047688
4.06987082592588 1.06411101495991 12.2818792465356
1.27635725004264 3.84981895409351 8.52183661081866
3.55657067311379 3.71058342604955 10.5762661521177
1.56982689333327 6.61041584948742 0.298502271233366
3.90239820931977 5.81343304560638 5.31281546452413
0.776719206204659 9.03437670722489 2.21125719970854
3.32776942103507 8.27168788429717 3.74840683242809
1.37015328051574 6.53755295281135 6.95015459418742
3.95387771160663 6.22156609300518 12.4158935034825
0.886992522173554 8.97445970449665 8.84750569897210
3.49957739057415 9.25776878859562 10.3949134533174
6.55055493772065 1.36840618233157 7.823656261018654E-002
8.88556267707953 1.03804640397844 5.37123058994256
6.28828932952468 3.97691197610433 1.76055129332699
9.03634914119139 2.91494523969655 2.97655325008471
6.53864862108805 1.76722608004615 7.09842536321761
9.17309732953881 0.859411093118617 12.3011766571969
6.04931459602871 4.19411158261451 8.77363529216414
7.67979329779507 3.31690010965562 11.1465930609519
6.53365286868888 6.54462784685590 0.240913482064877
8.81556414010228 5.88337602379510 5.29434911406761
5.84656829712050 9.03923356459058 2.17394764139726
8.17553697510860 8.39481695561097 3.83569444217911
6.26611383518232 6.43258225872064 6.74931012240093
9.01928841168140 5.98625218824330 12.3672324388974
6.27336379805034 9.24320375972018 9.26283104982770
8.56677603110172 8.56839100003160 10.8123608566765
1.06044287271824 0.619913487328658 1.42791294029339
3.84374636317333 1.81541511884800 4.01479215877272
1.44562912145326 3.11244158999983 0.718373050372065
3.55513724426663 4.16983254579238 5.17047724458532
5.38788790679277 3.70651130748200 3.04737486060033
2.98039114306368 4.03312167976074 2.69947318790748
3.04432297008628 0.869838877858491 6.36308926863607
0.460324362681100 1.33946040587823 5.67108662715814
1.19359163556014 0.716613231063044 8.26729588705956
3.93842481644774 2.05387596808399 11.0260625735725
1.93950034079832 3.03927042085515 7.29183149264198
3.67772415113637 4.70989053617597 11.9266359063387
4.65933321163901 3.96217116567036 9.47335123731983
2.08977232423486 3.89484800465202 9.90662102356489
3.31303663937875 1.81394067884293 13.5027034520819
0.742627541281273 1.48302327862718 12.7313991621011
1.11026497664824 5.58542771954382 1.49582849852807
3.71659024676429 6.74094375552072 3.99478211824026
1.13154733058860 8.12118720867125 0.888830061468290
3.86138531997917 9.25940525299693 4.84579055978328
4.30956418652078 8.82400516830953 2.49079276070255
1.74616163843639 8.66315031354960 3.37213281302663
2.85169663492534 6.36607411393560 6.40237378082397
0.313302780137484 6.36038720965049 5.77089002473733
1.15730499416042 5.43138010958684 8.10713698746045
3.48475883484448 7.10786643218668 11.0885133906237
0.913807791598389 7.94020301772135 7.67167340547647
3.56055211606201 9.60014114115527 12.0192753256580
4.78124588490902 8.59974646274343 9.47966987236360
2.16705399707285 8.43028378461761 9.74933750336058
3.08674553677736 6.39733547103848 13.7620544350919
0.608208797775405 6.27609916250711 12.8648775750468
6.02664099691572 0.628777419607590 1.48101597519158
8.24619172347004 2.08787474668409 4.27558889977449
6.39534650521435 2.93687931048758 0.605244574074395
8.65670364805340 4.33465779771315 4.66428586000901
0.552819650704356 3.67183535498659 3.24829765999109
7.75237195830758 3.86447058625333 2.39100263733689
8.02627741538308 1.29194191740799 6.70124234552448
5.66184771119112 1.04942388536015 5.85112158121121
6.10571269669384 0.876206031266647 8.42989901898983
8.66494257739510 1.93153280883196 11.1796533828898
6.36177521511788 3.36383845609121 7.37628597177957
8.64953890509892 4.46174261152816 11.9872576489268
9.79895483775603 3.06542279600206 8.79707340083148
7.26328058876103 3.64766488584459 9.63405800942760
8.06184989410475 0.792620095885974 13.5512689827659
5.61867706657413 0.849962949259949 12.6382850826353
5.98899345494127 5.43201208261481 1.29771554675490
8.14771812326315 6.84859750518935 4.15490084834208
6.43732024650492 8.04375358407892 1.05692485849776
8.68376915096453 9.40973756040277 5.14312521957020
9.17192942318173 8.66273197780267 2.55574860510623
6.62733127274030 8.75973980138024 3.51943191794683
7.89644768752693 6.06505341480567 6.58042323945824
5.47678365775987 5.89992992789833 5.48411454048718
5.93450487962131 5.73453736670976 8.24869740745915
8.75378784203336 6.94947218331901 11.0429020385587
5.87451472471590 8.01955180348395 6.67420271340577
9.37693709047869 9.33831101300326 12.0116991785004
9.36048115096845 8.81174453088435 9.37149155731719
7.04018434371884 9.19984158054357 10.7744417037120
7.94772078347068 6.44823528234406 13.4454473728204
5.49529030396113 6.62918913455388 12.7466219241974
7.20407208287040 8.35992171670533 8.54915184537745
6.52200475793996 8.68656533574018 6.60185544695930
9.14915761208760 2.40349256604989 1.47204278504661
7.69404385315527 3.88886609998222 4.69899519844453
3.24799998331031 0.682285851673493 9.50447637033697
2.77694511983176 6.90967665324304 10.4721067058249
9.55393780100901 1.48969634049730 2.47618584715466
2.29202405225724 9.66729224772336 0.271357119123762
6.36042941748805 3.25016274007516 11.8905898533458
8.95625187155130 3.31583338423123 8.43020166337905
==================================================
Total energy (eV)
--------------------------------------------------
-772.134411651623
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.12388661051869 -1.74931658550479 -0.814216083508100
-1.31371017187229 -0.403162151234345 -0.593181326810086
-1.60522643677303 2.25050891226614 -3.86758964320627
1.90178315204533 -0.163403675177170 -0.936894162808807
6.814063697142976E-002 -1.57857209382485 0.333727213153050
-0.646846589178844 1.19279627939291 0.440095860492879
-1.02695810738462 1.20795863370100 -0.290455698322916
-0.183838798659231 -2.52682183673019 3.06581843635582
-2.99545482520265 0.821691245110972 2.58672350320653
-1.78851125462183 -1.42188684080692 -0.904275009913225
-0.622352423532102 0.324369233776432 -3.18105441589294
0.658413486041992 2.07377545414064 -3.22607125087832
-1.19609013994487 0.625656095499321 2.18454848592935
0.383737329871067 0.423981596678171 -1.35359809255166
2.66958757329338 2.91211867853699 0.522669595587970
-0.602884109350989 -5.369435799735845E-002 -2.11266759391625
-0.583917603384649 -0.954619260413700 1.57693733401128
-1.58795876687680 -1.62903615384205 -1.70195286340403
1.21896567097412 -1.12758488239476 2.49227280772039
-3.08981576510886 0.864918354735421 0.572635739278602
-1.15656857358678 -2.39225986104722 0.208327465278245
0.701962542651043 1.67326097486794 1.14952248398571
-0.282917989123391 0.887342160109612 -2.21455607544864
2.25890417157551 -0.434067868910343 2.81406932895064
-3.54200879233353 3.23846776561374 1.36099041574999
-1.50877471511516 -1.25787282881337 -1.55640126077713
-0.511365432588948 0.220109294879439 -1.39108225833507
0.537394555361879 3.14177890261853 0.724410952556068
2.62653646543932 0.403016760923512 2.33518505030797
0.689325820857705 0.134254109116017 -1.65765212543164
-0.547340574653778 0.687224408810098 0.781939234023546
0.537970319434589 -0.265930734432544 -0.278091360324686
-0.501243271658727 0.387255742538676 1.30875858572326
4.269099644326090E-002 -0.397772646619693 0.358789239175668
-0.216431009359533 0.979720374661786 1.76527810838454
0.835831680864156 1.60659728100595 1.357318704157399E-002
-1.56260517286270 -0.579776411396017 1.76532504196599
0.792304058570836 0.159953469414246 -0.405309512728335
-0.689823365054263 0.557156501090900 0.516771839752354
2.77867977458781 0.694978987439554 1.18713355097062
-0.517633444187389 -2.27319321598612 -1.08588493259338
-0.694786208089423 4.08622404017655 -1.23138731448514
0.339951427703091 3.635004086368611E-002 -0.323338693624151
0.194824274830299 -2.02879302254115 -1.51910227830624
-6.938739043001255E-002 0.147987863650796 -0.420053822689496
0.918815910445589 -0.502166282171200 0.883904232871401
-1.24451561089116 -0.561037029022897 1.02205702974137
-1.95700879089500 -0.446855182368988 -0.930711846591913
0.963571162492590 -1.50937679166561 0.969017142247133
-1.08098576359605 -0.555788665129609 -0.330691743850051
0.431214696054856 -1.33018807613584 -0.552540171293686
0.747378285624126 0.887147849362801 2.33987760065790
-2.53202959622307 -1.21088441710504 0.117226976339572
2.50355035890392 -1.33815719944006 2.60236343091047
1.30798090494211 0.530384164820939 0.100624423763066
1.00676273803764 -0.188441516561653 -1.40363542873393
-7.121742984748407E-002 -0.492114973341552 7.293114249039344E-002
1.49819057322081 0.133644163922921 1.91337381574725
0.722857037554106 -1.29368468842013 -2.89621404285108
-0.286998062294499 -1.48517411938123 -0.768848959539741
0.240156338417476 1.08807539522131 0.721392789606528
-1.14752899314154 1.09906857980163 0.310044327025953
1.15754379641713 0.525985779611628 -7.948410026365282E-002
-0.800103872955657 -0.143574858455600 -1.11914175141616
0.671494247316402 0.327888153071264 -1.05652991397163
1.02653622552356 -0.677653262309118 -1.29566016626364
-0.499878227914834 -2.42222369238467 -3.47235399153229
-2.09713436152175 0.494793458085281 1.51090149094509
-0.796110303229664 -0.513502342263564 0.609117975685871
3.01236168693304 -0.283190217693818 0.958078559896212
0.122946983324657 0.568208666969206 0.959408060402792
-4.017705847438695E-002 0.749405433494430 0.240822363106763
0.556627802077715 -0.655368938787782 0.213193774739882
-1.69050160958261 1.25214270664330 -0.135879170176997
-0.552386669213900 -0.986550651068034 -0.662757467625884
-0.879067888308730 -1.38023528003497 -1.43718149808605
0.320219268755439 -0.193182748178483 0.566745016244574
1.19768953749134 0.604223626663551 0.388189784363976
0.272254897369911 1.09823246112040 -0.314629098641266
1.54635767674918 0.750416352071306 1.04572010941527
-0.149673301993669 2.41480198494100 -1.58464443597023
0.981179629663728 -1.03471731526345 0.522982709333622
0.287593311803994 -2.15998575492441 -1.65774855296468
-0.594032999370640 -0.651041581019182 -1.10684274789113
-0.186751100053767 0.291543062197229 0.568174322767460
1.51358575839230 7.304290488039097E-002 1.67222948436696
-2.17204940932078 0.390485204374281 1.34707656112338
0.274540304815477 -1.25047805531998 0.333565219034012
0.299045415744375 0.774034443995529 -1.10394195893784
-0.204001125624494 0.154662112804814 0.420734660049942
-1.31762955728900 -1.70699813040732 0.375403824985726
-0.228880676264946 -0.950900511027951 -0.691127882784048
-1.68099395423632 0.235176895443323 1.72833761332059
0.588139144231317 -0.237782890292141 -0.849507680395693
1.65376752210649 -3.603165390334481E-002 0.825419588456512
-6.284721137788492E-002 -0.530954232443702 0.412574201655070
-0.206548874305579 0.267652850326409 -0.357355166980419
1.55894880002586 1.46225440559487 -0.241733378735037
-8.133299997245665E-002 -9.487200847743218E-002 0.361503945223267
2.57167748334443 1.54748313687694 0.157574646373769
0.417793854585470 -1.27421341055329 0.405747936304664
-0.800309090445103 -0.366474122781141 -0.340456800540932
0.610946830385164 -0.859377521482558 -0.732405239660392
-0.145547369244129 0.886935071080992 7.260996266498503E-003
0.801732493986172 -0.115972639856973 -0.264877007031999
-0.536911423503610 0.347789034377917 -0.274168851863848
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.969642031631086 -46.1252528813501 4.74038615831376
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
9.96337386073772 -2.95909009179542 3.84680129273932
**************************************************
Configuration num. 35
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.277391274655786
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.93900140835731 -9.165843953936650E-002 -3.112889458320646E-002
-4.149656441133746E-013 9.96645997646897 0.278440467782082
-2.439276890772665E-015 -1.774400047164984E-014 13.8152746348782
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.69870226380772 1.62258357553293 0.176675929604006
4.12611132469712 0.740731428843585 5.27320895052579
1.43511548417746 4.02413673304005 1.99729884346459
3.89897845298405 3.40723263498634 3.70178846488933
1.53447232620527 1.47600887516218 6.95449417808638
4.05021686994967 1.06213171544630 12.2151459880575
1.28878086625969 3.89362474118746 8.52847172041716
3.62405673256139 3.60156402161693 10.6686173587259
1.52566271724663 6.69867799424989 0.416508232600129
3.90452376410841 5.82579145818271 5.28867316294250
0.775842139652409 9.08401018356314 2.23397757395244
3.30834240359803 8.39255222303992 3.75061341402450
1.34569585479388 6.60256600244679 7.03194495321535
3.97681995444442 6.19740617417391 12.3986017169374
0.996789326667195 9.04581488573419 8.93495364528878
3.37332654875162 9.22683547535404 10.3760765999809
6.51847164842195 1.29300034460838 0.106892173828753
8.85000564566144 1.10240125073223 5.25276444969472
6.35471516100932 3.93482392551935 1.79978959833799
8.91101952208738 2.97506609312714 3.02104493643109
6.47970497134894 1.62097595770612 7.10041910848462
9.16453715654827 0.991751313056991 12.2985495125309
5.98600302626862 4.15201335782014 8.68523560962605
7.78653495295480 3.29019500815659 11.1414123267324
6.39942885974235 6.62891037918201 0.264874672036445
8.70946992523510 5.92600541407885 5.22315617736858
5.81161212267312 9.01497780939184 2.18560826929975
8.24983894871508 8.52711865119135 3.89423981606729
6.34648709787841 6.49735307543132 6.89866018463374
8.96748486038499 5.93349585422672 12.2794350349837
6.19515314617013 9.30761970034158 9.26862154905744
8.57133248513443 8.59912561702471 10.7380730526219
0.996394948541994 0.810380869719281 1.66274396037537
3.99720751666567 1.82105243921526 4.09791133188129
1.46972247679488 3.17860252109319 0.635436399498847
3.59980906707829 4.23339357003283 5.13210510046170
5.33629501519303 3.64446278330549 3.08540304151988
2.86798588509601 4.08090615444925 2.74683203377756
2.96150855386677 0.971374825567290 6.41134134649948
0.481040805216782 1.46267921879396 5.63677516682992
1.08046287924594 0.541794458257004 8.19143468389577
3.95151109356150 2.14052630662496 11.0718916329429
1.84139934495221 3.02829067211599 7.29963281222651
3.71813558392493 4.71230233007792 11.8898734759303
4.53053677720892 3.96967224019591 9.42197770379341
2.15558597373198 3.66374203077910 9.90154170461346
3.19965774205989 1.78512313063758 13.4452876245607
0.655236317674616 1.71892438784834 12.5976969022634
1.16097803708432 5.63301522744126 1.63374635162825
3.64860774792589 6.76592700276420 3.99621806231498
1.23162701792846 8.17249345057473 0.970654932761784
3.94671517678729 9.28671083770879 4.90799762051402
4.22671194355396 8.71940033848207 2.43757800774282
1.71753644745311 8.62901229405496 3.46823555833955
2.87560984718235 6.48692200112964 6.39074394239720
0.304956143153620 6.28279137905783 5.78460141115653
1.15854847992202 5.39072589809546 8.12526742558590
3.64636065912964 6.96008070898103 11.0298980086783
1.01106762065278 8.01269888819457 7.66880544041605
3.58874326732612 9.51341700482846 12.0332271305251
4.71198193849206 8.75700008188104 9.60905726311794
2.08057487204603 8.41555494116930 9.88345634121045
3.19121452272850 6.53741060740627 13.8853570444938
0.594295595762976 6.32058764354796 12.8083205064469
6.07969560179022 0.579606470082340 1.48530353736456
8.24323804142301 2.08825318469765 4.10045302683984
6.34172360545507 2.84027273994237 0.475163014991576
8.62298591862019 4.41419373489672 4.77541033938239
0.502194944243334 3.71520729912803 3.30034898637598
7.83353718392848 3.92918023431686 2.35208285941674
8.08897046172188 1.41269870574994 6.70885579046502
5.61444507262955 1.15004214451242 5.85501496252947
6.18607116335194 0.977194190071337 8.54319879237505
8.66812650423162 1.96394208084922 11.1989016229028
6.35180144857167 3.30463643020196 7.34659487541127
8.61911676592202 4.48807102768804 11.8591161135669
9.77019761335973 3.08798774142825 8.68742721515364
7.13692283801191 3.78137261011481 9.70637637876959
8.06426754755659 0.870291880571630 13.5787168531217
5.58718385323178 0.879938635406399 12.7093539695450
5.96040271766102 5.38160782487874 1.24024239976090
8.21241194409158 6.95371474520966 4.10839044413221
6.42983919835139 7.96664223610916 1.07746941236005
8.74718843089153 9.50855397098004 5.12644702797949
9.24973249715093 8.66115095580017 2.58423547468813
6.68674684138811 8.84264269246582 3.54316314227666
7.81769386748049 6.05102166945119 6.64260347854793
5.55596344339246 5.83978506517217 5.57479178637750
5.90176161401839 5.71338078457501 8.23954150041332
8.68561159870336 6.96131165177673 10.9900686448349
5.97259128386372 8.06124139633865 6.78922128441968
9.30726243366673 9.37575097131083 11.9360026689219
9.42692189317290 8.88323049786219 9.42684009194715
7.03677584619005 9.06984048127884 10.7578083370457
7.89416286210004 6.34782468094069 13.4611515283386
5.48192632089544 6.65941956139766 12.7185757374255
7.27937603284064 8.93050673172478 8.24805119936715
6.68483674062791 8.82167623694811 6.64691430580580
8.74568522776099 1.94930062227803 1.63785518802006
7.70009459151593 4.01265473273592 5.00764138865579
3.22656631545692 0.646361933299747 9.59279438445569
2.91895797281307 6.70994390147667 10.3872413423840
9.79971613144897 1.82011867664337 2.38018351365501
2.03828518846787 9.92170716731400 0.569650804934263
6.50141323415170 3.11644834654330 11.9973440858578
8.90094828114909 3.43590498843918 8.17462548651213
==================================================
Total energy (eV)
--------------------------------------------------
-772.629480595493
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.35114313815835 -3.79413430899259 -1.02067757309595
-0.952073414362778 2.20807941493802 1.16556807976926
1.46634739888116 2.96329547464500 -0.201867670795759
0.426289724669936 -0.660806250582037 2.89689131233980
-9.829316667431509E-002 1.01231322526163 -1.72365837012823
-0.575258359072532 -0.911042852054862 2.62173367278841
-0.378276622303725 -1.99707615449028 1.78231638528012
-2.13485904730089 2.69378633687057 -0.773670429604266
0.161814918003588 -2.05229870385668 -1.52111111480328
0.430911269575047 0.119632186075278 0.539782604709049
2.87396542115149 1.82261115592536 -1.58717668633719
0.636797764701045 -2.34801113953585 -1.08737364108843
0.414093872984720 -1.85505405080331 -1.46809691528689
-0.785029280652080 0.514836236488084 2.02018351547610
-2.69062613752674 -2.79741584863709 -1.25989688387333
1.37035533374902 1.28999544528635 1.93080306954986
0.730276958917324 0.153371296862348 0.354570352905197
0.702653496982874 0.403581388553326 2.55419227437120
-2.48331706484937 -1.19305197151053 -1.33691084137194
1.57224876039985 2.39067902093313 -1.16067861371991
1.70877134417893 2.69979247173518 0.893370821979347
7.986422860061453E-002 -3.99232084055458 0.973682574319544
-1.51162499884026 0.464007938103681 0.241465372795192
-2.54193544969984 1.20571569907484 0.568808690266516
1.16861294396524 -2.14510796960149 -1.90570124283893
1.52374400245281 1.63058340654607 3.59650781260499
-0.241652645823105 -0.842032684366946 -0.136102861617874
-0.432089004469084 1.26933488577359 -1.37144208932109
-2.38413314228192 -1.18298446856442 -1.31719068104842
0.200192537708216 4.33059070577935 0.683992898714618
1.93118592046217 0.699137776056050 1.38762673548640
0.679689789761377 -1.92853150351559 1.63606669890423
-1.29030629020406 0.628001870822544 1.18488286228738
-1.29614943824392 0.796162192520167 -1.14272348977423
-0.797937119566131 0.511404845259046 1.42773402296116
0.347099044608402 -0.298540221746271 -0.917467780720943
2.73964596172308 0.428469778737228 -1.83986271678644
-0.827159113633933 -0.503287797027383 -1.81849456983036
1.39654516053504 -1.04003364686276 -0.577452154446920
0.224976804103549 -0.120489844286072 0.614789360856423
0.803195492212819 3.19824862871658 -1.29903473731342
0.663789331521896 -0.990905944397477 -0.321258144821002
0.874298370028189 -0.637499132757980 -0.582268436280192
-8.263716823275728E-002 -2.79178118171428 -0.235364334205238
2.09845880860821 0.270603696173858 -1.51428469309121
-0.460572598079146 0.227375727993467 0.411632875658604
2.27536085651737 -0.104397552970142 -0.954953980090103
1.54261446055377 -0.613185660484542 2.49866228121050
-0.130211920402004 -0.501528585449057 -0.686602077259562
-0.574831171530012 1.38583725123929 -0.559844775558392
-0.591040428692814 -0.227931958048826 -0.255041028084819
2.361156988164911E-002 -0.982974686157929 0.704326565889835
0.337709280363170 0.423600534374638 -0.445516732699690
1.14254869583031 0.148357992693587 1.01816513810501
-0.336313170046131 6.511081553306300E-002 0.975025674840181
-0.165490628703664 0.341269353901793 -0.366286089712139
0.163751875320577 3.04470665583087 -0.489908641550670
-1.48640449559586 1.39454022847888 -1.69298209932877
0.218589193860034 0.508147140405149 -0.514384683850878
-0.303931692575530 0.445409571217431 -1.10545295406419
1.51443597730565 -0.158226896992055 -1.38824736112232
0.109627294780672 -0.549309377930429 1.09491059239288
-1.59953340146334 -0.157509932808492 -1.77732678904935
0.476969767694861 7.733800059405670E-002 1.64363507795051
-0.233149182000521 -0.543499742426522 0.136647443896949
-0.889107252343549 -2.61814921978098 2.31481494511283
-0.183798493207027 2.49863756941839 2.00933736444758
-2.69377199140116 -2.72948516505886 9.079373486783317E-002
-2.08803329381504 -1.21585038539846 -0.958340942052769
1.04812634971824 0.865171502780794 -3.747243363949571E-002
-0.853568132323727 -0.454438162287590 -1.19055457937434
-0.744042275514444 -1.31604400040052 -0.227737785983631
-0.827671676805366 -1.14898393332989 0.704325911733534
-1.66159121335291 1.21067987668063 -2.76549173725442
-0.489222677808096 -1.83661617502887 -0.789578659475106
0.233073722849299 -2.47830428184760 -1.05008667170769
-3.51404963889559 1.17108203313920 -0.762035752755423
1.91028429652914 -0.278170938346540 1.21399854312146
0.993493873051466 0.425261635005375 -0.604902216574060
-0.479653689125749 -0.387356117029668 -0.858883069835358
-3.468767064043059E-002 0.649144716406959 -0.379982634872936
0.339379916625945 -0.930538396420720 0.601180470133375
-0.555734382357087 1.98808696607200 1.11946489903443
-0.730472218256749 -1.26581994717990 -0.812944797098128
-3.00010433236663 0.323328053441206 1.23748617668753
0.571229032134393 0.250651058117874 0.528041171516925
3.20424191255811 -3.562931407052149E-002 -1.34472911540900
-1.32436134015743 0.502844609253286 0.908457306080790
-3.401337458429521E-002 0.820396028245389 0.392543660849180
0.125710528197165 -0.111263491795859 0.521511279240347
1.33411823992260 2.83850046105367 -0.441401500451129
0.310425590239303 2.29928978262953 1.83886330152630
-0.520759922800243 -5.442043485737062E-002 -0.457548439747548
-1.65479423909088 0.660998449751377 -2.24163289172690
0.304230823269615 4.601060786624837E-002 0.610774448177219
0.309077057403543 -0.139023822499243 0.615020776525974
-0.756733996919032 -0.305957200997427 1.08102126658221
-1.90608123309628 -2.51826311382656 0.357541868434745
1.05786470304435 0.460829558115212 1.21280244784836
1.77668748090117 0.886720852152964 -0.312281720637960
-0.350027801727666 -0.311913637565502 -0.175194280681604
0.898072193493031 1.085186031138430E-002 1.19132793346698
0.337042187883123 -2.11356858723517 -2.10736921263513
0.175957419444912 1.39588624483271 -1.18411556289412
1.14282670926458 8.209162897108591E-002 -0.747715926352063
2.95937856720477 -0.975985227215467 1.69996547151678
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-13.8100007727793 7.09008287149857 -14.1157790993259
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.80361876115825 -20.3740516806710 3.83706750740403
**************************************************
Configuration num. 36
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.277391274655786
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.92077092997011 -6.874074976965384E-002 -4.217764736884839E-002
-4.127420763014561E-013 9.97895017471196 0.288294556019425
-2.527953825395770E-015 -2.040108471955320E-014 13.8127065169065
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.59013666013220 1.52311868368071 7.813606814308363E-002
4.07943222366182 0.824018054232995 5.33673214255513
1.40017916937604 4.24202283488778 1.99345992067767
3.90985340230156 3.48761851356628 3.71378607328139
1.48374634352145 1.55599764267586 6.86099267750745
4.11464881548574 1.02419595414667 12.2401820220280
1.27836554939269 3.88945503304396 8.61301212518848
3.64582294655293 3.65234472792075 10.6240519109702
1.53527284893683 6.67164008647574 0.440096097320768
3.87695633262852 5.88648613182928 5.35927388260689
0.859961516178185 9.21459915984831 2.30231510969726
3.40176111945401 8.41663903124700 3.73127854574863
1.32983647620552 6.59983751653742 6.97632223193983
3.89975032084289 6.10851174164573 12.4656137172869
0.942314861867011 9.01435626087967 8.89871785073030
3.42904722764176 9.14822547006222 10.3982078812514
6.58553067135175 1.36223953057068 0.133225087965102
8.84300964161402 1.11243383972731 5.35528136924399
6.32793533775349 3.93459776835064 1.77264836292594
8.97176918849125 2.94170555480990 2.93654986985922
6.49584713689396 1.63551866462157 7.18519810385024
9.10531231172758 0.931264457925519 12.3554387130321
5.94284011341737 4.14041574797522 8.64692906115419
7.77088202825760 3.34053554869154 11.1899818227126
6.42919185432881 6.58083181954119 0.220244081145609
8.70405163547783 5.95873162834726 5.31214121628208
5.82941393276757 9.06821264974314 2.22233877812550
8.23738773891025 8.58642785653401 3.81449297978431
6.27325033508945 6.55098249700193 6.93398785721218
8.95792620510431 6.06764247200037 12.3921840729365
6.23792325381957 9.36058262775054 9.36917364210870
8.59192654346721 8.50330195671287 10.7501425041199
0.998680147197187 0.821277620161575 1.60531351091838
3.97108899419448 1.87952704961979 4.07181803485531
1.34660053444873 3.16240295707786 0.777565084553945
3.67467313028329 4.26558281393868 5.14808155260161
5.42888806838384 3.69956866314798 3.04443496042971
2.84988599956024 4.11319358006865 2.59635217545044
2.95521446503848 0.931865095466460 6.46765841671099
0.485622964913060 1.57991061905226 5.63553356496946
1.00451263385720 0.484914695113199 8.02854488562862
4.17876819093876 2.18376327795490 10.9677803456730
1.79577881828858 3.03815059570949 7.33594560991802
3.65840674864912 4.44313022785784 12.0823875116671
4.49631388929662 3.94233636388205 9.28244551483953
2.16911630679695 3.57859566311993 9.89089287530649
3.15649983694512 1.72716916643715 13.3547410784738
0.500849787038887 1.74014324766390 12.7890734935248
1.24918374465649 5.79373643226509 1.68474716034040
3.81091130470842 6.85706131102302 4.08440508490143
1.16698661600394 8.24948981049461 0.996157289436674
3.89444777124086 9.31419775432031 4.99466620642918
4.20475004494998 8.65944137100483 2.34388639480848
1.79700213489022 8.72322051959424 3.53955780720077
2.88960459741884 6.58241590964287 6.43111683204311
0.364075789677360 6.26893876772194 5.75229973544906
1.09214310015477 5.44042341615103 8.16790217261186
3.63458258528737 6.96276879490392 11.0068759189812
1.18822814464841 8.09343251583170 7.55109795154355
3.63719726291527 9.50657463174000 12.0017421555127
4.72029040214007 8.73023237652696 9.49824320352644
1.94017345239715 8.45013334466631 10.1022111931227
3.04414730288845 6.61092175927192 13.6968888685257
0.579671411320987 6.34013712875382 13.0079209104893
6.11022297089395 0.544219565906419 1.43269784333231
8.13912215034164 2.01388426034796 4.15230591778103
6.21447955197343 2.88734601848834 0.515230923131765
8.55285414272154 4.38233724337925 4.84123560634146
0.319777495445578 3.86343991664421 3.22269291360080
7.90952615242807 4.02173436372102 2.27094161620115
7.94574161415241 1.29669745096097 6.69392090896705
5.53364532867528 1.04701962564805 5.92321179662572
6.14312497945447 0.924310176037253 8.64613232309294
8.62535308293890 1.97966319191126 11.0573624568758
6.16971655542983 3.22960528508430 7.32634434977580
8.68286364773512 4.53269557758345 11.8590366052636
9.60987151788030 3.29629850577523 8.61499775056042
7.23556666269278 3.95240733660985 9.79137245394045
8.08315839446884 0.961160645613303 13.5943047366824
5.65250718944591 0.967079740166546 12.7644928575011
5.86239364327366 5.36753323273589 1.12063445744242
8.16402226934519 7.02399707799248 4.16865781930627
6.39035850109716 7.98857188577680 1.11938240001214
8.73942742077547 9.53334698937122 5.12000708815351
9.26062742201230 8.69625782862857 2.57667237120882
6.62524391512164 9.05484923198745 3.65460772226587
7.86865081204005 6.08114123317369 6.69264161906327
5.43698264935790 5.90279542162680 5.68098010381270
5.80373313821795 5.78516403687432 8.31714189131814
8.69291084833265 6.92948277550171 11.0724915123987
5.98880637155292 8.13801136021498 6.81099111251566
9.13471892910397 9.50392953792211 11.9533453956338
9.36620657804501 8.89513714084487 9.41365793832935
7.07776752701395 9.11224497992195 10.6939028537037
7.89797349831396 6.37216333356418 13.5726343037244
5.43873902409865 6.64016442893336 12.8080280820248
7.12757872398238 8.54205325338751 8.74300442647819
6.65816584799269 8.65197735179241 6.68312930283146
8.78675498610800 2.17781782603703 1.61113641197021
7.63740648937111 4.32925213848170 4.77208774475155
3.09422124084305 0.432712427750733 9.46452982971129
2.74040699096089 6.77154654271482 10.9522021957236
9.67537665437935 1.60691627131088 2.35235325912113
1.95282239501291 2.625880392999999E-002 13.5947305845920
6.73084546095323 3.01219761576425 12.1935111301016
9.04167824044565 3.94893169368653 8.19330910700358
==================================================
Total energy (eV)
--------------------------------------------------
-772.743410553139
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.58157391813179 -0.146508304364641 2.31442263892635
-0.823285388694701 -0.368041638900138 -1.33316767487885
-8.898649814498417E-002 -2.83797364261866 -0.285593707969031
0.545779272466118 -0.422083749490163 -0.547317321339436
2.36207517893652 -1.92839815106052 1.80208197044552
-0.269244932585521 1.81464719989669 -1.06725348860079
-2.21929568944115 -5.165407824108731E-002 -0.983957097269291
-0.779001677777914 -1.39499674535237 -0.169580803963578
-0.975431824838561 4.85957625726417 -0.569825978291133
-0.441254037061227 -1.070800160625385E-002 -7.020278212585217E-002
0.859562045773660 -2.03823068756467 -1.78832011736766
0.221421508179468 -0.556950259994531 1.02823800955488
1.59281293151614 -0.883002945176826 1.49893087869054
2.67514989709400 -0.463350563630415 -1.70694782196694
0.806101035002562 -1.80561831040818 -0.281598819745141
-0.636574130480263 0.463826036896861 -0.377979930618950
-1.04423935727560 0.440496276887644 1.17752895123870
-0.622354397962796 -0.649572509444413 -1.17791662782713
0.538784970016853 1.11541517570509 -1.68640390270151
-4.82539139964347 0.385830420155001 2.55624996849406
-3.17133059791053 -0.679665821774831 -0.302639670986726
-1.74711707973199 2.18528844777793 -3.77850723640294
1.74264161176237 1.96402731157787 2.16388759436337
0.325143891512865 0.287381998019403 0.676026584945373
-1.54303483292602 1.60142081388172 2.86090731894026
1.41775817499170 0.577368809882025 1.825902905346899E-004
-1.02275344137807 -2.63442884882166 -0.319588946449017
-1.31324859665745 1.59396702544151 1.63442177200606
0.278757995870442 -1.41160430090554 -0.156978655351294
0.473987876775878 -2.58810600591991 0.202790940018363
-2.25984091187239 -0.837244752973374 0.551117445767773
-0.689714396661263 2.23925960783205 1.40014323941178
-0.884316401666470 0.556237575989415 1.01208359888866
-1.11242947762531 0.752910721237686 -0.248670266284788
-0.282904267491332 -2.118962680418346E-002 0.152255155263069
-0.516716793958178 0.199018954262893 -1.11652396260548
-1.53923204406615 -0.267193965285689 1.51943213380024
2.92497748179483 -1.11724974051288 2.20941311024031
-0.741990476147907 0.574211994223732 -3.171308819752359E-002
-1.71855933532191 -0.163797490509970 -1.29585199856622
0.343583508620627 3.06364738364615 -0.978975390162110
-2.317196248618527E-002 -2.40178713312009 1.75481850290223
0.839351969180426 0.506871871797735 1.284279017403503E-002
0.398134767356159 2.70033055736158 -0.459322373628328
0.157370733397319 0.449429642178983 0.347190626659472
-0.220567727114067 0.542474840957485 1.47651984051032
0.703772999819333 0.620176942929532 6.247729798543582E-002
-0.288066423911976 0.472821575386750 -1.14141284668058
-0.872798977247676 -1.01952584967480 1.41658719900612
-1.19882795461581 0.594298143944682 -1.37128256437270
0.703415350721079 -1.55492021774470 -0.510256556512020
0.174021073673802 -2.800134797096916E-003 -0.495851603266162
1.17759766160442 1.22649571429454 2.678558787543683E-002
0.357290286448063 0.175178372195167 3.405280205954205E-002
-0.566881647499380 -0.843568882757957 0.652279896042427
-1.28419719870346 -9.391724520065821E-002 -1.26469760268239
0.830561775464220 1.62633640498243 -0.588593669258210
3.02641138448183 -0.694616326007161 2.07883126404295
-0.696424519016136 -0.134544212984915 0.618619621523883
0.539529030665088 0.818019083925469 0.102266149186878
1.00248635591714 2.412638196725740E-002 7.159781856242851E-002
-0.548312443407296 0.200856085496469 -0.684546151772751
-0.479706205268176 -0.187094559236299 0.684255098207119
-1.41548179634438 -0.386566163674116 -1.17008615935899
8.385388315202259E-002 1.31530752866767 -3.561429692975309E-003
2.01119371745477 0.665543829781622 -1.45705252099013
0.521827770511477 0.716837897288808 1.07490523927710
2.52751436605014 1.49183732453236 0.700233959872656
3.14895681914496 0.703230928991748 -0.711162992156490
-0.616013916516693 -0.566827924148248 -0.285492264139824
2.01355479589806 -0.242063742872038 -0.212983089471512
2.03568858789098 0.565915169770915 2.11679457559130
0.375089769327942 1.43511104940293 -1.53125099910367
6.179615426350133E-002 -1.28243927982506 1.14498277693451
0.422222961824968 -4.231609231784400E-002 0.116682063032825
0.711996134260500 0.798901748894197 0.699186717049439
0.942015656793159 -0.251496272125005 0.832916591708386
-2.53284239021864 0.255735988887263 -2.36729153689609
0.596077021213021 0.128026590910591 0.879726524129224
-1.62993901017765 -1.20351210460594 -2.08392011105422
0.490944795954637 -0.779652649718790 0.847050594131853
0.567267020200179 -1.56096598915307 1.15457397552496
0.217606149307814 -0.547592680910022 -0.250737003820805
2.742543738325338E-002 -0.629919581182710 -0.472481708009693
-0.975185824294875 1.00631701977992 0.374207206463941
1.45753511111482 -0.937939710026539 -0.445791441687126
-1.15187944602363 0.893745626063482 0.485434726516232
1.65435414137507 9.672795628050769E-002 1.30430044017559
1.01434621427390 -0.304781076933487 -0.785371223998249
9.775183250427139E-002 1.06239220909168 -0.464045917029396
-6.82802850726244 -5.47045266058419 1.31040467672576
1.02816585573951 -2.43636907229492 2.771691579986135E-002
-0.489679404087511 -0.821031565353540 -0.228170906175320
0.229415728725537 -0.202285027344771 2.37984909891218
2.44476267453947 2.220948436181333E-002 -0.489178274001088
-1.92551207828318 -0.597891395680947 -2.04434336643472
1.07898869692410 -1.23923719049616 -2.63763950633319
7.01497340964943 5.65241675132003 -1.39203486640924
0.980042937787009 -1.13363454643757 0.182601303904696
-3.67510253595734 -1.06983411378991 -0.295487022746202
9.022009428326318E-002 0.659601031166683 2.470493801008897E-002
-4.10254692169279 -0.292624736743327 -1.41963982394477
0.496326042975657 -0.946759126750487 -1.99353172616474
-0.661559217130172 0.247514431921534 0.293870437189955
-0.147872368235792 0.530523821132673 -0.594950903395048
-0.353671641684938 0.333939228700959 4.513830950721595E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
23.8202265206534 -24.1409513298778 -2.00514112198352
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
15.7612522972040 -15.1512168670195 -1.00627337776777
**************************************************
Configuration num. 37
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.277391274655786
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90735422426384 -3.765040912598064E-002 -3.517718062870508E-002
-4.183849925342862E-013 9.99068229164645 0.288274452020811
-2.593923715414647E-015 -2.496043608281645E-014 13.8085730833587
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.61176082557461 1.59120516232128 0.217378356154692
4.03276056441434 0.881417255241711 5.28665913971207
1.43105089574451 4.23868701870270 2.03655986431930
3.89523840913808 3.52360781451367 3.74932060033164
1.51974239014810 1.52700212797965 6.84051205734670
4.10486171820101 1.05892327385735 12.2605996402649
1.18251752003357 3.89170492699441 8.55972321359190
3.61047661631544 3.59259581142731 10.5456357260299
1.47516587311400 6.81620682874468 0.392286666614487
3.88361081343280 5.89944930519754 5.42990054110689
0.889678415982551 9.12772926906202 2.26331359944690
3.46218713035092 8.40224637828601 3.85624757949908
1.42425209610666 6.61689185738150 6.98620229436776
3.94782405399620 6.02934979539368 12.4290059666765
1.00509033984106 8.95868802679089 8.85910580089554
3.51037605334414 9.19866021442096 10.3951103156470
6.53954427734012 1.44094868681136 0.202835171247654
8.78551148358038 1.05505103713716 5.26451698990140
6.38891801106630 4.03354669122656 1.78223350117920
8.89703434071734 2.93533711922601 3.01126634837224
6.45352285149334 1.63611308860034 7.20407488367657
8.93502597639719 0.980528327415522 12.1943111720104
5.98063202047328 4.25003820424669 8.73111235862944
7.75929102551857 3.47594782326108 11.2097508927772
6.41714076979639 6.66806010458506 0.208334269900048
8.72181994201664 5.96366789161360 5.30330850620918
5.80669770749551 8.99286440463051 2.22404886742170
8.24113916410622 8.66560845158972 3.84807676807914
6.35687804886684 6.52917160700200 6.92481424065206
8.93886835207964 6.01621844745840 12.4200851817732
6.22772606661154 9.38244625647718 9.43630581645491
8.61251951899424 8.53379619508838 10.8445940526225
1.01931250937860 0.655951167594441 1.47234400138593
3.81387182809137 1.89594821006529 4.00240411919856
1.25712594203137 3.10469769042617 0.875543157415409
3.65517760547490 4.33335689199317 5.13191574430498
5.37966180697700 3.78216695798153 3.06936792311360
2.95111040046993 4.05308162649994 2.56744210400932
3.00933968012409 0.941407607105320 6.50953480878798
0.427797538139176 1.52437718222036 5.62126378975636
0.941866715598317 0.503825352368940 7.99894117805587
4.27405521354323 2.11242603856774 10.9563411722925
1.87939968689955 3.07026753856237 7.31421606503448
3.51987643508351 4.52136296890573 11.9951192764987
4.43216010624703 4.05529108254773 9.13168886355760
2.11818203288969 3.63765190316087 9.92723938994654
3.10176207737456 1.76253100477588 13.3304929451144
0.420388020890970 1.66867099447655 12.8248092035039
1.20560760775427 5.85712014205892 1.72899225680931
3.75832415071884 6.89780240453946 4.08974091114398
1.15780797125135 8.21291266838581 0.990551017961307
3.86561715411147 9.37880873809799 5.03692044380016
4.31031797267923 8.64029568823893 2.39272562074997
1.88778411336193 8.82601283799933 3.53822889428201
2.97176084280789 6.51650443113507 6.58791704144471
0.486173138211333 6.26660132205240 5.68681515026395
1.08926052761699 5.57223222805084 8.15336431713916
3.51662530510175 6.91327272944432 11.1779513234678
1.09385436063074 8.09922518497547 7.57392897021658
3.72337216437917 9.54134470934546 11.9719361634344
4.76801747653946 8.70035414205992 9.41571164945585
1.96276182428283 8.56311990437615 10.1726218802861
2.92104909807466 6.62405341167810 13.6572880889442
0.414789340303670 6.35263184252967 13.0485363078870
6.04400371964626 0.520900413876821 1.49920424825837
8.14575083544954 2.00018685330865 4.04528561843035
6.17940194354746 3.01890832243472 0.612419143886401
8.42561337902573 4.42216461954772 4.86691907927399
0.302618062513643 3.98740949993492 3.22905029215784
7.93127150071826 3.95613351491107 2.16465042216734
7.97756693422134 1.16771456715231 6.72647382631057
5.51717290266608 0.958362051177441 6.08843278241329
6.13520134800887 1.00653134556701 8.63420311968046
8.39433855868965 1.95281483317899 11.0219664651105
6.09801247456408 3.23530552448829 7.38896529502569
8.87121566774822 4.52160166487911 11.8492510648489
9.51315910552360 3.44993328897659 8.71221583273104
7.20453768647886 4.06836180603038 9.84862993828731
8.08279862456333 1.05438077770696 13.6193941451083
5.71974679237938 0.997603687957660 12.6806568351759
5.91432228233719 5.38795741971707 1.11347160983207
8.15795989197621 7.05927098974811 4.23473156598572
6.43780489327063 8.05020311104025 1.07695902229479
8.74269331127045 9.49533760990821 5.13582767453994
9.20492400263336 8.78652431827884 2.52255131332618
6.62259890575121 9.03428950638425 3.69004972084197
8.00811444884394 6.15638198959018 6.87204914427256
5.45153739381363 5.97300189725612 5.73107230162223
5.82579095255347 5.82726494067338 8.31165769942662
8.74382560524916 6.99546027475360 11.1650775681998
5.84735751810735 8.08811703080925 6.84606465336314
9.19230604131890 9.46699231814207 12.0682968987005
9.34800425516746 8.82187420712169 9.36049765502378
7.08170491943814 9.15801980171831 10.9202169024355
7.94325079802086 6.40493283722756 13.6503299735708
5.35695143090081 6.65994927148699 12.8127169487442
7.40767360729818 8.86223973069310 8.46259573135878
6.56574803805544 8.94731619368337 6.65688047621796
8.97407293016113 1.98004965866137 2.01240066451895
7.45825203081991 4.15128773162062 4.57710831751875
3.17915172583386 0.609453423670650 9.64353767287837
2.82432808713985 7.04648598293529 10.6729773587875
0.306321309326621 1.67203601109220 2.75322284769393
1.78911941652105 8.369758411785180E-002 13.5262699768179
6.48149764389551 3.49582869990334 11.9596088997859
8.90490269413207 4.07991407839306 8.09031285676124
==================================================
Total energy (eV)
--------------------------------------------------
-771.233666640994
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.28791167519800 4.280619005355522E-002 -2.75784654920918
1.83115973569044 1.314671814164170E-003 0.667597328935219
-0.408495917164688 0.558792703584863 -0.223774399259779
1.51877429331678 -0.440738185294029 -1.47251995648781
0.273945381238747 -0.607174632110675 1.17533940259365
1.31445979092245 0.712920007145609 -1.09242876054522
0.712520695047828 1.93447646931529 0.308189376063389
0.750389945106326 -0.468624321791941 -0.153315482387784
-1.68546067585631 -2.95412251464515 0.482570848969053
0.794238002244553 1.10995823173814 -1.29760381549222
-0.223895491898718 -1.27890794235709 0.713980938483908
-0.815144492704601 2.18396179536572 -3.00691180742358
-1.52995454870835 -0.261408921512032 7.572645464562365E-002
-3.20002805340468 1.15490614535361 1.24448363135468
-2.21997540580610 2.24109463671473 2.49450372358351
-1.07804428979552 1.69599907729477 -0.784414946818089
-0.509298238493820 -0.581729382497321 0.730374536371957
-0.306305986630206 0.998916106525856 1.88099597688056
-1.81326714381728 0.529385929606516 1.51146415920281
1.47150924516387 3.74854156313241 -0.416975116406081
0.421158776517960 0.443652749258957 -0.169454011164439
1.90581250108654 1.56565201641568 2.57229587004281
0.327245013315453 -0.121060295729571 -0.400436822292525
0.420570673792312 -0.536734313424760 1.07401941939479
-0.361633861777856 -0.368532294919954 2.16516555025527
1.69307179231273 1.43529125096383 2.17824312680290
2.77372545865808 0.836752999628900 0.155597338006991
-1.39468648811125 -1.33212086705766 -0.498634307614177
0.720635343197014 0.988667599543765 1.36804098888516
-1.44195853217058 -0.193241167441279 -0.137867550916410
3.73797779246415 0.285442593151892 -0.943053692603255
0.186727350646372 2.40737189457488 -1.11008607263571
0.245922709196487 2.06611494015800 2.09360328103627
-0.111838281976312 0.213826711677819 1.08676370649781
0.541123984782076 0.269054482780560 0.239416641061127
-0.664773415698050 -0.464406621409277 -0.313270801618995
0.798272179557526 -7.549892862267803E-002 0.652755068552816
-0.430627531318498 -0.126030274909744 0.430050290855398
-1.30656138546324 0.702069667529992 -0.147333470048406
7.436212561225447E-003 0.173988221892129 -0.420821888042455
0.991767363673738 1.05311987952798 -5.879301086703482E-002
-1.33267957565902 1.24556164238150 0.392286687856827
-0.927889387840809 -0.387223812666386 0.299050469597676
1.30428438712767 -0.961561603458641 -1.14919145717460
-0.842274201578431 -0.820909865670192 3.18238186141076
-1.90374848758555 8.954500912366475E-002 -0.809843293891024
1.19324940409383 0.286634522048948 0.321450202410503
0.479083269512252 5.209373068753759E-002 -0.486616750012637
0.354169019778719 -1.58818027261988 -0.627851096798421
-0.381665280462230 -3.16357807509531 1.45975254783527
0.157008882598109 1.59974446245592 -0.145068630939863
0.659162457681090 -0.384074610555769 -0.116065867168250
-3.38898474229450 -0.286019949163783 1.92805884205865
-0.336236604027263 -0.273090710305486 -0.595682517815062
0.394018778829258 1.286926924812599E-002 8.105283248530590E-003
-1.90306412885976 -0.281599510055043 -0.837506083657714
0.484755535321063 -2.49218282682521 1.32890912570567
6.42208107246452 0.352551571517597 2.34961957909287
0.985131911894447 -2.05390684787273 -2.37247684000135
0.499527023392245 0.615904253139649 1.16500701017531
-0.959956758089318 -0.114234976230315 1.20820377519128
0.281150684154767 -0.153868562662262 -1.55984313526446
2.90661384146321 -1.19983170505940 -1.35778079750159
3.49063662346521 0.617637867996398 1.18821551555459
0.360222600256224 2.04317232010059 -1.41015657038088
-0.405006451874339 -1.46324973625896 2.85612584043040
4.020149412020844E-002 -3.65145412664404 -2.13510532907695
-2.54263497994374 -0.834703833937341 -0.581063071308630
0.451896175628227 -1.39332015146952 -0.152922325418211
0.261687672135256 0.378642060960387 1.08189840260292
-0.148597088451542 0.888574457300299 -1.12285216254946
-1.51230473144855 0.243709985825209 -2.05962778320779
-0.183236144179104 -1.60744180199581 1.87070991146373
-0.671324735553901 0.977625049163757 -2.373675857925362E-002
1.25972850956966 0.521748104918006 0.420766876776838
-0.765037290305015 -1.26854168691328 -0.211482593321556
-1.32457611996556 1.61239027440616 -1.79521087552986
-1.89930574000836 0.797381669647557 -3.13719616153503
-1.18666555905454 0.493526881759871 0.102139226469758
-1.68372906823725 -3.255065370694392E-002 0.430663935390804
2.663215417753632E-003 2.07432468840774 -7.028554157694748E-002
0.655588098474442 -0.446188784841091 0.493380579288922
9.519370940147201E-002 -0.770529795544186 -0.474616452815973
0.355196172058450 -0.200261204988550 -7.700329569827767E-002
-0.289820752751159 0.574270684795315 1.39569692595939
1.03709959314084 -0.759352978015497 -1.06215661532817
-0.887083367609362 0.282271729276113 -2.18701757803567
0.751835413377653 -1.23933001704158 -0.543773666505922
1.29242716012607 0.129793997735310 -0.439003123395224
-0.563446492669250 -0.527376345832437 -0.620449967239694
3.37403744216157 3.45673413278976 -0.713213208886132
0.821278806832362 -1.47014965378387 -0.677354483686304
3.101720024789839E-002 -0.648320455577381 1.95408762040474
-1.56146775401751 -0.209450777166859 -2.13732641133796
2.812839055597853E-002 -0.324678588441688 -0.910916313368939
0.936836062501145 -0.209914532682389 -0.727485465644554
-1.82682892774165 0.281246906070726 1.06902680146977
-2.86387719957963 -3.65043346319792 0.796067521137656
0.932751988266223 -1.86108042230502 -1.95706468332128
2.02879443566456 1.08539195747322 1.10610972625241
0.306044178808924 -0.646344676592719 -0.450975419071035
-6.48755694578818 0.187690157028044 -4.03958938089781
6.049479152289255E-002 -0.831911404736041 -1.20832043927822
5.994499254187379E-002 -0.194874191218700 0.101330875223621
0.432748930523823 -0.215274933558662 0.526456072668841
1.93284637997585 -1.84558728748936 2.07381351285055
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-19.5988629751786 -20.4081085359230 -22.3584684709739
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
10.9794985285237 -3.83370790346446 1.02731182836866
**************************************************
Configuration num. 38
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.277391274655786
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.89218724473071 -1.107058648480891E-002 -3.233256316001720E-002
-4.206234741806434E-013 10.0073164294716 0.278056149256277
-2.453787503529019E-015 -2.440742209408207E-014 13.8024445094831
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.53103600222724 1.73479969643393 0.147654683827268
3.99023964474438 0.910482146945775 5.27879518525962
1.46319275743705 4.31632426780098 2.09315844565645
3.90240448976558 3.48021863726224 3.68307563249321
1.51114211497655 1.43543898123359 6.87477169874554
4.14443160069441 1.04649049985478 12.2213458731088
1.12711173002769 3.97795678165127 8.50319415809095
3.59617553309325 3.59702066464191 10.4811127696596
1.46065021729500 6.79726024370710 0.437817233026202
3.92916453286214 5.92814742967237 5.42681697766572
0.774078505416596 9.03075151421336 2.28900810225109
3.44144324325521 8.41754867250725 3.79385973666070
1.34585194812520 6.60747238919550 6.92042396603512
3.80250612245904 6.10547449371258 12.3773403940550
0.875487288260540 9.04317652663274 8.85565846202985
3.47375849736900 9.36274735875081 10.3496075317076
6.51344543601947 1.43777274495245 0.235344282695743
8.75460054953836 1.12320310354421 5.29096392332082
6.21092011668838 4.03314126498446 1.80714317039089
8.94573332887289 3.09641130194432 2.91707443106353
6.38834259380891 1.68060076847927 7.19750430121796
8.96099329079740 1.04281481905596 12.1974734458121
5.88618458495381 4.26240846072587 8.73254725783937
7.71992702326132 3.57766544770742 11.1665116046693
6.38848219565678 6.73268528517919 0.195469219867041
8.75687676252212 6.02095864599575 5.35926307431139
5.85053973053738 9.01789755156157 2.17154309872674
8.20874738806642 8.55965018066794 3.93834979584076
6.40981016712059 6.55857633792270 6.97380891496177
8.99207053168765 6.03256893108593 12.3481133189153
6.23569463351539 9.39508706668365 9.41896632956730
8.56812104275087 8.64754159042179 10.8370631304097
1.18628081558049 0.606044097246574 1.53480830614129
3.63767183793405 1.92322384279588 3.94872255139466
1.16880053213766 3.22711330622606 0.830820381844831
3.61915572829207 4.32780472148202 5.07196587422837
5.29292492816409 3.95793064344313 3.07643255819936
2.96867255030972 3.96217827908716 2.49628014864918
2.94098794370515 0.911124092374895 6.44415656578391
0.416257838622516 1.33506449918681 5.60507261665182
1.00318246398558 0.626828046292891 8.13307031234510
4.19757199367691 2.23058180025819 11.0770495116461
1.68136850269501 3.02428296835710 7.25588683646766
3.55279892030275 4.55125932969331 11.8322094229063
4.38043858705552 3.97096147551777 9.14163075565342
1.95410224159116 3.58108561779138 9.90761621882289
3.17302155258784 1.77261507534643 13.3886529003240
0.491376053598419 1.62821637160735 12.7443878834108
1.26652374188979 5.77736139476885 1.64521768024945
3.51819433081038 6.74056801238793 4.08862412604383
1.27654463779888 8.31658775025075 0.846871650552037
4.03399154134377 9.33024588961422 4.96097220630782
4.29908154889572 8.59540526232884 2.47168497333719
1.85145257818205 8.87514382193480 3.50506700916402
2.98591595050214 6.51850700073251 6.67764680424585
0.385656179365679 6.33105804119704 5.58359112344877
0.987118907671980 5.52381944878519 8.13449839169831
3.49551954197945 7.04377541851125 11.0109034475944
0.875806302375101 8.11297248216316 7.50649361512409
3.84659558382732 9.54123259550532 11.9929850924125
4.73774055556533 8.71569695742901 9.48190660248946
2.01546071903971 8.65913544136899 9.97044382310279
2.87758906696522 6.40543470198769 13.6398043880637
0.457189705707327 6.46911259662258 12.9928425445626
5.90527651154565 0.556536915127589 1.43949757457151
8.28245695070972 2.08520185969968 4.11725157223719
6.13666321450860 2.94421660533906 0.583534304238888
8.22152642399847 4.51131621220366 4.79459681425347
0.447748017709112 3.94050980581368 3.27142737455374
7.82636357746245 4.02344998468496 2.12712147376547
7.85696337561244 1.17154490126476 6.70267433963376
5.46209603057001 1.15395916364215 6.04569375472761
6.09375405160248 0.962457685423101 8.63981804374595
8.23044767249932 2.02349261464810 11.0082483458663
6.12851307266898 3.19873137327174 7.54594466775373
8.97238565946035 4.50460026679719 11.7518452598505
9.38493067858467 3.56416794889317 8.65141678675802
7.16155012990100 4.13654219091931 9.70373404676206
8.01387442599052 1.21333116653039 13.5084526350658
5.71635638056674 1.08601872345132 12.6828571228554
5.95893996063450 5.49099560330990 1.18268468522333
8.28433104250229 7.02058203537626 4.26659371530090
6.51253070320317 8.10210569329343 0.986083837754581
8.84780476558902 9.50517322577987 5.06433363538620
9.08202802935314 8.87902481628486 2.56561713281177
6.71478515964254 8.92074550142819 3.57320438304383
7.95060146650223 6.22178505982248 6.76431033103941
5.58173332263982 5.80415205409365 5.78398497700126
5.97176709881924 5.86436080652097 8.40691711155581
8.75873275682287 6.98696736029001 11.0608004539306
5.82511401208593 7.99422047593184 6.82468317887176
9.26882411895136 9.44554067032906 12.0206605950206
9.29754411211396 8.80657199351183 9.46514368870505
6.93325071475042 9.05921790945198 10.8004093879692
7.93619098613391 6.31618009039868 13.5050481340067
5.28373263480629 6.58649023331076 12.7607539131787
6.96550256850795 8.67641163682028 8.55765681409206
6.33177583604870 8.81979159596310 6.86328723415837
9.31724533487095 2.27458663039168 1.76583348828369
7.26103530505662 4.56107670757214 4.78214088372793
3.45989205206753 0.611451706261015 9.16729979062523
2.56265023663238 7.16271848639962 10.9180898743212
0.280964931429988 1.38035093004812 2.35709795134361
1.76798055131575 0.205311324663658 13.6210685314014
6.66365425440031 3.63996114925856 12.3156804648618
8.93158883264365 4.21565539023129 8.14528822518892
==================================================
Total energy (eV)
--------------------------------------------------
-773.076757183077
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.78544303251407 -2.54341839336429 -0.408723628646271
2.06158945394219 -1.19314036702223 -1.79559438254387
0.738605007541584 -4.20031000307705 -1.77349586657863
-1.02922490898312 1.48504857779367 1.14044398038273
-1.98119011262183 2.41067458214961 -0.995293066218505
-0.152893991954646 3.01563349905996 2.05923952560585
-0.694983724275737 -3.04445105894766 1.56018360683584
-3.40597537363347 -0.135916165829665 1.18299109631960
-0.867069589188208 -0.853081738023015 -2.27908950727856
0.771270377904015 -1.60460917498880 0.596223936114229
1.68660838264538 1.47381626515246 -1.99023084438188
-2.00045598217386 -1.34703431164848 0.135453329648916
-0.174241191579531 0.584595456118660 1.57833961143743
-2.937513703109127E-002 -0.305335724282341 -2.18342135546580
-0.247485956174169 0.397936007830559 -0.273038918301606
1.13283130517148 -8.792376473632740E-002 -1.47879306091495
-0.855080137010353 -0.274612202888651 -1.86786690677255
-2.968881564614201E-002 -2.41331634894730 1.18881536258140
2.38978142207585 0.812231221383665 -2.60166710492532
-1.35528728989138 0.565056692324025 1.09646831578733
1.05424436336682 -0.708942222657710 2.05596092776180
0.372051407695795 0.909364610010177 -0.552629081515717
1.44377975010122 1.10856478434090 -0.113658397176887
-0.239257002077676 0.370566768982447 0.697971236925123
0.616626073364925 -3.61270766920402 -1.41321637327678
-1.79948517585705 -2.77303402117366 0.497470227438933
3.133888571262461E-002 -7.472083245041393E-002 0.277982739801901
1.26677353922962 1.48295734705891 -0.846546816361447
-1.43186885236395 -2.22085830515556 1.60011228710142
-1.37636571685349 -0.829386674193400 -1.94517573575456
-3.27526402683505 1.16954451779234 0.124061104476209
-2.05017113784278 -3.14616537708236 1.30449631723336
-2.79407269522520 3.07564828705985 2.15681839976512
0.922277311699400 -2.07956980117247 2.11581336135700
0.643947690909140 -2.668248150716283E-002 0.314071331546231
-4.775552445709959E-002 0.279350592949870 -0.109293637162176
1.16519068430599 -0.993220147034320 1.43633957384426
-0.630073624190658 0.439744422959960 -0.304559888967921
-7.499318939421543E-002 -0.295968960421676 9.982717866774070E-002
2.10074991053006 0.697248823658699 1.44353466742712
-0.520691632363033 -1.79742538806101 1.22667725261157
-0.424146332637320 -0.754314062206525 -0.982190874751388
3.131098928285403E-002 0.273854063219386 0.314896005201565
0.741238716599038 1.07831312026639 -9.742748009806292E-002
-0.376508583533259 0.352910710533666 0.570074811944970
1.03782662412597 0.468078186208308 -0.569333404394767
0.236863974487774 0.322265954961159 -0.149744807563377
-1.99883033170136 0.937483007945823 -2.02090776159630
-0.896044253747312 2.06604091355940 0.602622946928343
8.787523924189729E-002 2.16623009802908 -2.289796683833764E-002
-0.854435691449930 0.328847656548852 2.34590488568625
6.038023509921283E-002 1.86092407974824 0.980826969825323
1.27558717370460 0.282551150910812 -1.46721137251019
0.595132971976238 -1.38869808159347 0.456007037089671
-0.447685422835057 -0.436282271514034 -0.962819045301383
3.27735922698720 -0.237275589774540 1.32905293816130
0.909710707284385 1.99054123453418 -1.41125453013617
1.22360743725757 -0.842985640051680 1.47012277344209
1.08665218826167 -1.22611064877431 -0.552791123897719
-1.03502008376377 0.366926532847251 -1.63940176278991
8.148520713225084E-002 0.443517262726557 0.528402749035482
-0.602137381217753 0.377735992880729 -0.269118125809306
0.961907476272427 0.191957610205653 0.234128417596716
2.76190592976195 0.337878080088261 1.40658467547537
0.395659614970659 -0.364230487475614 0.679452811085901
6.696854408023139E-003 0.973929807025066 -1.75372135699888
-0.593105587796904 1.14937579655454 1.43475347012901
1.73968592973628 1.12090364362537 0.722267525037790
-1.38682624078353 -0.489146780607701 1.05287576795805
0.314530480027389 -0.510692831048658 1.43825542725304
1.04800762793444 0.470532297204934 -1.39785225365584
-2.88691149343404 -0.644462286054904 -3.02498471343173
0.325419742381104 -0.842458926136974 0.228400723656351
1.11988843081176 -1.40205855636829 0.914122547510545
0.448914821618529 1.34485843770301 -1.35777586543570
-0.467719810180049 -2.665643579082985E-003 -7.434058276908234E-002
2.52227101304371 -1.21712079583490 0.700920797248223
-0.246765151662798 -0.739252475245173 2.07102696086237
0.467595874125259 -0.638463325313934 1.23565000559965
-1.15125758207924 -0.906224394074689 -0.184594119294658
-0.454086033558371 1.06610328176122 7.899966222409580E-003
-0.847948574871175 0.579106291251349 -1.47975604453725
-0.556007278320013 1.06968350388885 0.623319066495895
-1.01827257758693 1.03915389420560 0.910785457297030
0.910124510559881 -0.497789600917856 -0.114429236832829
-1.90811594249720 0.179199858772072 -0.856883540956936
1.48871787937823 0.260782352476090 -1.813235419881966E-002
-1.96246390858991 -0.123651252139957 -0.904677609864256
-1.445034878212142E-002 0.199909418199539 -1.29775734175441
-0.834062388379650 1.80061400846041 -0.303450021964332
-0.263478174396218 2.69203812365666 -0.677625076100292
-0.284859917198255 2.58314057871490 1.18946986039939
0.996858242375039 1.04691269374243 -2.04493121825717
2.53959631148466 -1.202947035945237E-002 1.77306073040053
-2.73262219583534 0.790653147243667 1.08502495833480
1.83881340202258 0.457984086853474 0.874384688746784
1.91309696685325 -1.30665059633459 -2.19851252300145
-0.119540722356409 -0.143584496276093 -8.575082211451975E-003
5.442287401085708E-002 -1.01000707660745 6.948261077438042E-002
-0.957458182101747 -0.162525098625396 8.261530253804593E-003
-0.495437909432330 -0.295116079069080 1.36527801461301
-1.80806131460156 -3.569563560920555E-002 -0.563376191835254
1.22816288672680 -1.21774085342173 -0.893973075616203
0.432180286911378 -0.225774307139048 -0.257758569847409
0.633382878356076 8.312493126431061E-002 -1.40870908830328
-1.25827567298502 1.15011017235036 -0.630039846521896
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
2.46172245584570 -26.0954261200113 -5.80604893928216
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
8.40446736513876 -20.4576371278520 -4.23146019293769
**************************************************
Configuration num. 39
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.277391274655786
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.88258527839042 1.844787286217964E-002 -3.180239530327410E-002
-4.316505021264306E-013 10.0237519029379 0.264814150860073
-2.191887680710922E-015 -2.343541437859839E-014 13.7939379157323
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.50076935260550 1.79089097832211 9.742634376689863E-002
4.00178581471434 0.833814421462181 5.26106977389342
1.44499007066918 4.30026546837446 2.00011737940261
3.84449752430470 3.48122384085292 3.71996210231363
1.43781763364197 1.48298712674549 6.87268525319183
4.09758217295143 1.20840138918417 12.2663824692575
1.06428683397040 3.89017240839014 8.49888726575090
3.37956090909708 3.64771740222522 10.5286914057040
1.44943303858711 6.82185897806093 0.429925717494152
3.97038337262638 5.88123779932830 5.35964563604382
0.888518573932186 9.10767113157578 2.23556420588598
3.38615120305043 8.39209110425374 3.73309954547938
1.32891318663324 6.64001671221457 6.96135386413371
3.81084750263640 6.25060036283988 12.2465734072082
0.831665605762334 9.11230210962143 8.76272863439686
3.38441680394582 9.34801284909108 10.2553429765353
6.42789745458150 1.38179872992150 0.206150900042170
8.76478422403332 1.07901121253194 5.28005826852837
6.21810098874834 4.11047664184636 1.77818943661915
8.92230146180893 3.08377438097557 2.82220348348346
6.30253383377642 1.66149696748522 7.21577329183840
8.91337845191262 1.19114827114138 12.1485039371999
5.82944948483501 4.31189514684982 8.76574395511214
7.79033985113405 3.61246542100799 11.1204523503101
6.36208565779160 6.57636884543485 0.164516987700210
8.73325459543849 5.93338345909696 5.34879328238253
5.87361633422965 9.05449276740895 2.21118771131816
8.28242828705137 8.65465721139618 3.84320175424805
6.36994707495555 6.54859895943890 6.96431425084749
8.98556282537593 6.13828612468266 12.2287868060362
6.27659929533056 9.39404764584237 9.31536592858975
8.52954400913837 8.64375015736793 10.8358413903965
1.09414135398497 0.743393407264546 1.52680823504758
3.55389911360803 1.87249885686566 4.03070569865562
1.10069972231421 3.30636351089128 0.783877784667214
3.51171303667497 4.39118274028038 5.02437727633009
5.36922689269401 4.00913044320424 3.15695578131479
2.86297750338107 4.02990575429125 2.52490375443131
2.88603803714209 0.872745239971582 6.38038323274956
0.449207491817822 1.30289392330353 5.69887319510590
1.06739862273175 0.666310148096135 8.28849719674114
4.04222634897345 2.30172025078496 11.1166349270251
1.59714220092080 2.96526842333637 7.31158249540277
3.79456299589341 4.73879689980191 11.6281394199718
4.29846284761544 3.93610575341897 9.16611916553609
1.93745127170465 3.64533200557887 9.85094968582608
3.13759155124728 1.76893436734347 13.5263428652816
0.537115038312902 1.66923898440029 12.5984050699957
1.22758494603821 5.96861190110103 1.80005091454731
3.38729052247051 6.79456683425073 4.10836804179889
1.31895988062221 8.35940303404992 0.857193298095382
4.06760408135450 9.38215445266554 5.00853338614775
4.29627633432116 8.72465427951500 2.43138550057240
1.79968824240422 8.71851234000286 3.47308528839687
2.95322449454503 6.49766190080749 6.49402850957993
0.427290503414957 6.36948044490277 5.64385377450744
1.10528879470629 5.45403290595057 8.12500883735497
3.47589911215869 7.13536132738698 10.9624770383411
0.867060141257997 8.08350156240762 7.40386516202279
3.74781241400271 9.74528665761401 11.8685324694568
4.77677390817735 8.85585824147489 9.41337910125059
2.00364955493201 8.59644594864840 9.79981853983294
2.87915544677937 6.46039234820297 13.5645068574015
0.497165868265756 6.49956361476995 12.9340914315394
5.90003794602557 0.546747312488851 1.46872712003459
8.45256575675721 2.02914860720574 3.97522033607582
6.03632113242058 2.93293789328579 0.632579292288248
8.23405185571707 4.57197433930563 4.81294147919393
0.329186487062469 3.89624893569483 3.23999907121094
7.75083754914705 3.99003211515710 2.23096662946406
7.84960943718619 1.23210541924837 6.62161683002683
5.36906658193843 1.30277758617517 5.96590560177924
6.08223685309277 0.914432606359632 8.72160345046761
8.29527657505148 2.07864377210041 10.9496213564087
6.24171553361088 3.28491537461377 7.49019343611523
8.99937462589723 4.55379661128008 11.6032826556499
9.41137114132190 3.59520525176556 8.64091526687102
7.07140728560331 4.07279929677649 9.76344125252311
8.01309691867976 1.30683080894286 13.5524650371531
5.60849473125349 1.05612477942311 12.6255759015926
5.78771149654881 5.65766824735542 1.33544584227573
8.22960954541512 7.05547574651840 4.24460810252932
6.41354729424746 8.05640587892966 0.989218165618857
8.79087749956103 9.58591462009787 5.04912430370907
9.17727846256694 8.88826786209275 2.54387495881238
6.64444985460874 8.84714906570551 3.56779073021254
7.92169547955886 6.27569996855563 6.73087555256595
5.53989999097337 5.64329508007190 5.85211554804977
5.99523937597156 5.91621163252434 8.39505065738547
8.87445253299687 6.97309706689752 10.8743755234434
5.91858446191755 8.14342028027743 6.83788486671446
9.11796200476303 9.63494457434459 12.0197614841549
9.35350200234874 8.96807634594219 9.43669439854439
6.95282150376412 8.98001641696532 10.8712609068943
7.75069969967360 6.34838028985587 13.2483117640690
5.32778085426276 6.52134644273701 12.8048976863363
7.24809535066924 8.94783254355620 8.29438097166179
6.68272232035758 8.66271528015790 6.59019254642224
9.03815819523046 2.21111187516858 1.66788828200786
7.38648470149667 4.35910175464640 4.97594049721568
3.13307511275973 0.760978225549350 9.56966595275425
2.65058089531387 6.97368525383045 10.3512084328897
0.190719039329470 1.65063939341356 2.25031153304756
2.03756684055963 9.89229388718317 14.0087848923765
6.64481465324200 3.72110337227891 11.9414890405559
8.63902192163356 3.83511034272237 8.07235046165805
==================================================
Total energy (eV)
--------------------------------------------------
-772.698289201220
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.93178049104599 -3.40636974311428 0.518330677233583
-0.810293093514652 1.38199598176858 -0.328850599490813
-3.08792961533875 1.25157541715275 0.976023515710800
0.742593940892592 0.374658228886428 -0.956252586772329
2.66353560230718 -2.34910544118758 2.00315484891470
-3.40566852636789 -1.28486635020081 5.419209327081537E-002
0.320860229257548 1.00473043284592 0.348825706633880
2.24961271753948 -0.199758653007454 -1.17272007009636
0.210086550270340 -0.556649122332150 -1.04671885505814
-1.35387367442217 0.934019067392176 0.871282639348001
-0.614295838192994 1.89968073567968 -2.14590774629607
1.07622982646267 0.718912621357322 1.55808650462706
2.22955962021064 -2.65937929276712 -0.103838552026921
0.972908572716710 -1.00295025230225 1.32317511270002
2.14763341051641 -1.12113685825274 -1.07141670915314
2.14211980638569 1.94066302856051 0.754307901836095
0.147462257120677 1.80592767040165 -1.21881672139141
0.518873899452834 1.35926727996122 -9.724219736070758E-002
-0.772180106665465 8.564610551340654E-003 -0.423344619338085
-1.20101333832913 -0.912412258454655 1.01553219010191
1.75429507197710 0.578527229944233 1.34088234054312
0.810742796252560 -0.939005689003034 1.31235351862896
0.248748456660194 -0.532103902676786 -0.450628103515051
-0.471436712346943 0.199193759133001 -0.594612894296861
-0.227617464896962 3.38744741713476 2.20900049633557
1.53869177938974 5.11124464546056 0.260406095344374
-1.00572275162191 -2.41587063660303 -2.66277858797439
-1.77901793467740 -2.35977910764235 0.791436464119506
-1.36347508121569 0.421824493608349 -5.506886730959219E-002
-0.143018668832500 -2.64943006035810 -0.621797566538319
0.374211073469140 -1.85886881518651 1.75953340136499
1.61591129156062 -0.593181269181242 -0.282102745661390
-1.42722664856514 1.86720793123636 1.08200644166934
1.09622743746833 1.21468950604056 -8.069742759759449E-002
0.442957890374034 -0.938453589499147 -1.34273153166395
-0.127769114336117 -1.77106727943344 -0.360997228501986
-1.92413242839351 -1.89293390482075 1.26710330799438
2.91154397353185 -1.01458964107485 1.14047009250017
-1.63236481223510 0.485724288251047 1.30217608013932
-2.09144305965030 -6.854755864442087E-002 -1.67338609299243
-0.192440696451478 0.368499525482678 -2.03220362094594
-0.884966195161335 0.810456556254006 -1.03347316326386
1.04057110341964 1.92614598072317 -0.286858317230609
-0.840028255088195 0.436626457854167 0.991823373485707
0.884559987275460 0.517081746689377 0.100270904069799
-1.27841051912887 -0.171744530168226 0.614985499533613
0.439230865210631 1.09331230493483 -0.578509039824745
-0.843194617309393 0.660343020721196 -0.332861989918439
-0.130965643541820 -2.13801583361313 -0.494965037843380
1.68843654073687 0.826601983229006 -0.402197171020024
-0.847968389272086 -0.777156618100009 0.794369275764735
-0.977155799317272 -3.24174005677947 -2.78993586696997
-0.795921797273933 -0.345495805520987 0.445008653657011
0.886548275340934 0.124035301314432 0.929260243567996
-0.809026088332083 0.160139333732334 1.32692354591806
-1.23147210550758 -1.76377921180025 -0.664344944963671
0.680641188203559 2.21154620178125 -1.05585717365191
-1.75159632188539 0.935733963169647 -1.91690629439390
9.635272534927095E-002 2.58705463224989 2.01786262865923
-0.644448040814675 -0.286592645737765 -0.463912221089835
-1.91727941862484 -0.577056921457322 0.518811322398083
-0.408074594060597 -0.501979823772052 -0.507080440146770
0.587160748215599 -0.110076030158975 -8.012488142855012E-002
-4.883134371985227E-002 -0.188607692229107 0.872872759735332
0.797192659590002 0.736621244565370 -0.128948434532010
-0.619774995012323 -0.509834094476001 1.12362621639234
-8.844277317117008E-002 0.762865728165516 0.568723990659880
4.83641955294124 -1.56653503507405 -1.36304731500040
2.18965224867068 1.13769963484407 -1.03539205034394
2.993078724228256E-003 1.18283977951953 -0.153977433154956
-1.09167712913520 0.564983464274042 0.104247518482957
0.301649451910782 -9.594266499944544E-002 -0.135664842341931
0.415985279702785 2.97743817920610 -2.31094151273920
0.324021647392477 -0.643313934224762 0.177158596200935
-0.129785443757027 -6.509059951962758E-002 2.453634197769061E-003
0.595895742660873 1.66607622330484 1.30680304360751
-2.23010682937940 -0.778566007646510 0.283708647321098
-0.544256113773762 0.350025452651454 -0.628940607219838
-0.344918569967163 -0.271609012925884 -5.997837710668438E-002
2.47643830644711 -0.208913443263012 1.78101892014332
0.950890413721202 -2.78291064140891 0.560858134655019
0.593254214563662 0.515799702909430 -1.126937104401207E-002
7.988028402462245E-002 9.853685039639304E-002 -0.121695004603159
-0.641256921574743 -1.09227234410442 4.384281287942415E-002
1.13273420148522 0.416193554776724 -0.903706030375507
2.05679578113592 0.491902628231211 1.21768802074104
1.15750083119886 -0.102238165316779 0.116224979820482
-1.01783167985306 1.31115280959076 -0.668080052575171
-0.660606986143319 -0.644776792121897 0.373626714629935
-0.924119800704414 2.90315151915589 -2.344111384708753E-002
-0.399671806626246 -1.62446952463752 -0.265271602781722
-9.363401200363491E-002 -0.502250214447768 -0.412106695318911
-3.12874204060784 -0.193007111516358 1.60438638082506
-0.649092295924168 0.469536106731183 -2.39968528293979
1.61637366352936 -0.485230529403117 8.418883375952883E-002
-2.45794417816399 0.226378676370576 -2.76568076618283
-4.168039797318086E-002 -0.186638598734147 0.747309022593762
0.560794332688859 0.666663424145984 -0.402068604336129
0.427190713482352 -0.731858594390460 -0.518798375310231
-5.48911377181536 -1.50115045839796 0.974694603764642
0.121189841715577 -0.853954537555707 -0.347346605909511
1.70581284563422 0.320239700776380 1.46326269117042
0.715467636362058 -1.46505873384512 -0.691666806796195
-0.237537665552730 1.76912591093442 -0.512500812710936
-0.691343609050947 -0.124886123345707 1.46314070692038
0.982423339384293 -0.136720487849592 0.692893368856555
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
7.41221884574071 -23.3594167870861 -11.4569672222763
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
15.1270232541440 -20.3282259458966 16.3459561761708
**************************************************
Configuration num. 40
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.269679939334385
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.87602396391810 3.737249252550123E-002 -2.344567931806046E-002
-4.337500820828881E-013 10.0326891166983 0.248484996059436
-2.100860698042922E-015 -3.097385700069138E-014 13.7783662107454
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.51820665166662 1.71695712169890 5.643474383284426E-002
3.98258120945368 0.853903493337724 5.23890799261763
1.31858734514739 4.38766713663000 2.03749709391097
3.87756532614650 3.43464882371316 3.67984294364322
1.48842162237046 1.43480579326363 6.89242233471688
3.99516671158834 1.19143391633442 12.2868073805144
1.05792928097962 3.90123172116357 8.51330008465999
3.40433970610171 3.67183168442930 10.4222953799150
1.40480385143503 6.76110364761111 0.436864143385519
3.86958318768646 5.87786940095468 5.32582567865281
0.949971285982140 9.18124186812399 2.21159179456138
3.40160751276240 8.40664447110672 3.80004418529219
1.37437745188345 6.60350928026206 7.00091602957703
3.80717940828900 6.17447431226081 12.1812804835115
0.823631755578301 9.10747648401837 8.66241323749143
3.35690488663325 9.54374579140877 10.2570120554075
6.42947969198564 1.38919857334580 0.203735141390493
8.74465745737257 1.08641902938381 5.27061778061931
6.19177732556124 4.11507938409490 1.82312457004796
8.89108412747898 2.95908595096713 2.77009277827498
6.30330791651060 1.74611059550573 7.17281696295366
8.89536002041594 1.20619892839546 12.2130298388739
5.83907182741607 4.32289904427578 8.67159251572548
7.71195720063905 3.65794809497044 11.1160771330861
6.25203802568209 6.63629721427444 0.206035844151485
8.72692681251317 5.97924544556110 5.31798881570040
5.79235281470820 9.00961575390895 2.13620606307002
8.24543112849847 8.60176386469488 3.78498028461084
6.30592174849467 6.57357286921712 6.90938202314369
8.94613983449982 6.12741754345662 12.1891161076848
6.20154821485190 9.43616233015864 9.41277520061195
8.53789619681641 8.70873060356955 10.8252374462081
1.03577141211580 0.792336148667872 1.60114992845977
3.59259786018463 1.84194937662639 4.03973428287626
1.05262188672516 3.28808327942227 0.680898828260578
3.44051225524327 4.31970520787665 5.01367778324455
5.40384968747246 3.73436279915381 3.32809471461475
2.92916444778434 3.98941858526740 2.43836129026819
2.83146132767549 0.852344027783238 6.32403633987177
0.435798649374019 1.41318477809798 5.66021767342927
0.993794877732430 0.701665045092744 8.26532430726538
3.93914059384815 2.28781434193384 11.1413398049925
1.71862079632759 3.07006342699737 7.28776086894457
3.73031232297816 4.67962029371470 11.5503203577207
4.34337658610304 4.00144522259739 9.21690183945159
1.89716937130543 3.61856440683393 9.95721143792126
3.15827538420026 1.75418507144522 13.5907747219701
0.468599857323061 1.75261592875591 12.4941409190460
1.20773709093654 5.99263414071988 1.87323875666616
3.60770503458733 6.81603713779261 3.95036911846653
1.13846139438550 8.30406360099992 0.858510128175480
3.94805068820765 9.33259072318856 4.98514878788020
4.24033796323005 8.80347133442772 2.38157964902744
1.84990028892185 8.75233159153685 3.45841545060591
2.86344888020323 6.60213120219821 6.41109449513134
0.396684044701754 6.25008079656879 5.71829269609199
1.34661511393871 5.51851322357253 8.15742952591159
3.48822962497358 7.27349163738222 11.0262545193267
0.968298572267372 8.20748152725544 7.32857139241152
3.60686561376695 9.83629423458301 11.7954762512182
4.66292694909621 9.03521182326625 9.43306767637734
2.02614934947792 8.67500397353896 9.73830675036560
2.91510583232577 6.52786904432057 13.5106805908972
0.417045430931712 6.48625650717157 13.0211113928851
5.96614943237121 0.526808874117361 1.46912233217634
8.40236929074486 1.97042310643673 3.96070064281646
6.04539836336400 2.99777610966240 0.708727893298455
8.09263087071979 4.40606426610192 4.93947052773272
0.287044117851404 3.93368869061115 3.17582726789982
7.78800840496383 4.06880717150718 2.27441093853911
7.79298316187380 1.43303209913117 6.56373327180816
5.29806069510965 1.33825270212818 5.93339863998412
6.13871303955809 1.06848367856987 8.68973267698121
8.31460790813844 2.14154326392308 11.0098396727677
6.35943574370144 3.37901036837761 7.41778407859388
8.98180942403036 4.70491066092267 11.5564119917466
9.29106403820196 3.54213927772775 8.69851484389209
6.86024221669772 4.02460344495711 9.87327011667201
8.00601589359499 1.23739708097854 13.5543316655836
5.59101416391375 0.999616121782663 12.5902120609558
5.68062706779494 5.55631030425614 1.34353631079296
8.27242760656244 7.08560621625423 4.22180349796435
6.35301884820998 7.97682884246686 1.06540228906839
8.72087127018020 9.53649391736014 5.08700755084362
9.27069845648035 8.87255971572253 2.46701148632952
6.71747670852169 8.77681960508968 3.57092570139067
7.96731154569792 6.31464384636852 6.72740999574920
5.45439890741461 5.65818723153610 5.75573296310556
5.95396247878093 5.93697779573837 8.39099649587255
8.84035794956531 7.15799395112107 10.8660614536820
5.97135038426299 8.13737323329258 6.76685352667253
8.93399659229041 9.72685394445967 12.0061498860036
9.23708615812833 9.04144011983711 9.43830226353020
6.86800781590604 8.94172895309783 10.7703350480421
7.65492286834432 6.39238320430658 13.1826081179042
5.29933909453021 6.53633960747009 12.7145935898237
7.13081088789634 8.94686240366913 8.27876025495713
6.51525676933299 8.95945961403080 6.54425994219250
9.12248009215745 2.00682016370068 1.70169149520507
7.03966056871098 4.41223434533256 4.72383086724653
3.25374077453628 0.764743016687240 9.37356321671022
2.48259933220316 7.36696782858098 10.5713654079009
0.236724975926684 1.41025866200810 2.36939470577526
1.64961261182416 0.140523957228591 13.3607535355455
6.82314937188522 3.66350595812176 12.2220152232484
8.85008437569492 3.76238422986631 7.84516425926161
==================================================
Total energy (eV)
--------------------------------------------------
-774.591561734804
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.532724094291778 -2.00867096255983 -1.41357883339006
-1.35281313121298 -1.19823092979702 -0.701375909275481
3.09824441422170 -3.46809841254043 -1.55128530602996
-2.41256335114273 0.412895511860144 -2.172810954952850E-003
-0.760773664391855 2.60470625912144 0.564348313304325
-8.655027528590085E-002 0.526485802867566 0.244789446769310
-2.309788964812579E-002 0.309486768818046 1.59401758018816
0.595621425272290 -3.14244464680891 1.08385812268702
2.39078960049206 1.43219177182258 -0.608635699737706
-0.760092401478478 -0.296101461793607 -0.648878015985560
-0.815555039821665 -0.701183171604112 -1.87962758661861
0.719206482446276 0.459024169895321 -2.07862025373270
-0.913489719357213 1.15301022049197 -1.55397096943195
-0.138377082070238 0.993620378797361 0.411464964308422
-0.832021115977852 0.300433533436872 2.72904171584498
0.261010301975945 -0.729504619511147 -1.48266721503960
-0.668996268293497 2.24244304522735 -1.60838968931317
0.712543778621375 5.619631074186223E-002 0.667287099225780
0.466512889330006 -0.921133534169256 2.43418043061173
-1.06298542638884 2.50411385548550 1.56565842914816
0.897490287942010 0.246273511552518 1.32492062913783
0.339077605620266 1.22709853772911 -1.08317668066203
0.121521379835312 -0.196072388405229 0.636713368296046
2.18800700253972 -0.624656193588572 1.50902797972497
0.458457402057262 -1.19373857682389 -0.754908509442162
-1.44316665420587 -1.04887241826134 0.181244986289362
1.24941046070906 4.908276794612271E-002 1.88373339797800
3.30988603348337 0.986623222598415 0.270634896640456
1.68465773040187 -0.730345713068285 -0.201060590719430
-0.946780723211700 2.55167311370362 0.372573154694649
0.611975044230245 1.20709485584266 -2.89564232010421
-1.86630937474982 1.17025794374051 7.055585912169508E-002
-1.41057320686622 1.67211950478897 2.41925844625343
0.179159409205989 1.22884345915850 -1.15132076666770
0.663181156855193 0.722411064536152 1.38510253878580
9.258431217182592E-002 0.278909792849975 -0.278465197408115
1.76906515800468 0.418430909708230 -2.01699900247701
-0.957648097245728 -0.112616883645028 0.397728225904027
1.931868124724375E-002 -0.373518490172940 1.08649212869155
-1.05010615846634 -0.335701492747185 6.106228642275860E-002
-8.042406837627998E-002 -0.497750237388875 -1.42439526301710
-0.669014313378381 1.27010491598495 -1.45430907976643
-0.265195384373874 -1.38709191401193 -0.176743094633865
-8.474297233417690E-003 3.05442788702015 3.01890022048982
1.48115532753074 0.351015221175052 -2.89533534877817
-2.62217042186677 0.231062973797681 -1.85616790851198
0.882417101583128 0.723734712182636 -0.206537914610086
1.17159426350665 1.34264155005630 1.16209066155906
-7.834043699928503E-002 -0.790827857275381 -1.02510779277698
0.694720268383015 -0.838036831263322 1.39305764651376
1.02895794800019 6.341168157409999E-002 0.293151374389384
0.578875667029716 0.188761757400629 0.102846621673114
-1.50156357152946 -0.504645212531524 1.44782256052517
0.261264375200809 0.151264580464878 0.588424133720621
1.82905378740030 -0.298670628876127 -0.386467884810339
0.364670735768646 -1.01392135396300 -4.934722122817731E-002
-0.903935063422219 -1.08457653739647 1.25924872108116
-2.98280386323041 -0.195632288087812 -1.38503906389273
0.109822899983099 -1.11032652961610 0.362360897211641
-0.549539103948414 -0.468211383896851 1.83182554279110
-0.115265171217163 -1.03674265961740 -0.253144285347661
-0.897148427883206 -3.613119480796374E-002 -0.240907439641363
-1.64826404301734 -0.554533868420132 1.23551933042039
-1.26456034133669 -1.00078706670220 -0.976187635374444
0.557504279962061 -0.190999944437720 0.182279621132046
-0.266659279511819 -0.131301601406747 -0.281510263028987
2.502494389444463E-002 -2.55336548558017 -1.39289254262211
-1.28426322498075 1.88648934977919 -0.209554204534340
-0.685013400598993 -1.20621060736718 0.399814910328916
-0.554513289417044 -0.201227436261698 -0.457267035514970
0.502735792675879 -0.727763383328700 -0.819283000819901
2.10398833097604 0.322309444823166 1.42583362113550
1.201702703575063E-002 -0.241948891505161 -1.14896691410092
-0.446138065947076 -1.203824327478437E-002 -8.522656838398369E-002
-1.12750074531188 8.869373546789107E-002 0.128944165530023
-0.869794087894056 -2.59923358308418 -1.10851167044281
2.07694720971469 0.890144695948862 -0.745356758896035
-0.670202291629020 0.822593250276943 -1.37485547351461
-1.43152296471763 0.344516408282009 1.71659973032984
0.745147540562815 0.371497371530159 2.20466309711585
0.881377035263735 0.250209531125426 -0.488692405215969
0.852847865007254 -2.11052783002153 6.918166666150687E-002
0.437454400022907 0.577705470902255 -0.670597084474967
-0.492102203327476 5.029067580325006E-002 -0.352422753219067
-2.02971327405222 0.306583397471773 2.14574590796777
-3.82671399019558 1.56000879859419 -2.72382338773271
-1.85335039497279 0.322622638597456 0.412338210649452
-0.207773110622160 1.80304093163532 0.828041880707534
-0.263187791550300 6.735428794624253E-003 -1.13244033756230
0.375625966656758 -2.02510091074382 2.29693507170793
-0.219699138116905 1.16122961618662 -1.01796609862584
0.682651400041144 -1.95482160898242 -0.269461947844659
1.95131625263577 0.777381039792163 -2.30652340255108
1.54147722459498 -1.271946411365842E-002 0.718537665830654
0.932792157051420 -0.299692210107423 0.763605479443221
-0.885224113019373 -2.795193965952765E-002 -0.687747839850228
-0.732632354743748 0.275564061572875 1.33496115543003
-0.704589121114881 -2.06436992567168 0.325906667101649
8.639458746182288E-002 -0.223571679458480 -0.326453312599621
3.08952313508736 0.245083878922563 0.769940370254583
-0.686681087103781 1.27748166385605 -0.496661257130088
2.97205481469393 -0.385051554901792 1.21398784525459
1.82404969712859 -1.50586889403300 -2.31343276056490
-9.835692319351388E-002 0.945650258808466 0.769400243076599
-0.668841343709255 0.192998561276840 0.977925230953837
-0.271379646277770 -0.193116480307232 0.391556692009485
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-14.5797282223990 -33.3755039561047 -19.2486709735644
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.45840282513785 -17.9189008335580 6.90279080581268
**************************************************
Configuration num. 41
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.269679939334385
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.87291020350579 4.876493279993453E-002 -1.536163484498135E-002
-4.317936468459145E-013 10.0351433798197 0.236010689134953
-2.230888544674876E-015 -3.556759452307830E-014 13.7614364984700
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.46444828820986 1.52787333979490 4.031894347636111E-002
3.95866679706270 0.815153269260304 5.25394450184745
1.42731522880309 4.20329127993980 2.04727616836266
3.89049834250998 3.38709685575233 3.62864666549756
1.54440797205334 1.56943129063830 6.86835943035305
4.01901795966764 1.20337512349193 12.3665736893826
1.09860248594005 3.93743317482924 8.51534442499764
3.46381836904225 3.64338779511789 10.3798116099728
1.44506628091216 6.77082951581712 0.471451164539277
3.82392818616791 5.83866157772916 5.24258245340925
0.943449692756290 9.12406987566388 2.21631920009575
3.43893443801973 8.37393109010262 3.72469037850385
1.39184669784559 6.57386256715613 6.88510085327905
3.75321927834146 6.16180980181339 12.1978365671746
0.857340844943262 9.13468753786490 8.67273344289478
3.28697768215366 9.73044598406671 10.1362051490691
6.39833876599307 1.38219774774199 0.301355773466907
8.75563185742365 1.11773613228958 5.25158378820995
6.22903399912468 4.02879299231369 1.83117768734774
8.81937523058143 3.00128846760030 2.80066812698330
6.37984548185703 1.80104494773213 7.14776433277136
8.83837778150398 1.14499275744139 12.2460119236785
5.88916020700702 4.36240564729057 8.63294041452945
7.79889925799708 3.68744096166046 11.1106275217082
6.21376235616584 6.65621045105226 13.7964758180056
8.67092356179479 6.00939212425350 5.29334295440154
5.75014161648619 9.01926163597500 2.16464341102795
8.26698166390091 8.66218897612097 3.75294487627052
6.28195675069971 6.63254400375043 6.79777744829871
8.90204187013334 6.17604702616230 12.2267148934555
6.13217999989752 9.61749147270850 9.30715007825532
8.53308741557378 8.75484357368112 10.7179562933845
1.08168463447010 0.848573941073099 1.61953245307301
3.67328443708778 1.85566060978239 4.02058481786320
1.04373244833237 3.30229705848918 0.723097534962850
3.28630031478195 4.30159887835899 4.86306347240078
5.43288916895318 3.51189214953481 3.16904509984196
2.97062458216028 3.94554685886172 2.42624259965044
2.92760467154994 0.935322628165195 6.45510071151523
0.430748210954080 1.42041688324504 5.61751084064620
0.990554583819832 0.683373762300854 8.04883304052374
3.85285745424522 2.27216451017526 11.0349604583714
1.71600204243454 3.06183032107023 7.28401025114004
3.60679791146989 4.68319434979540 11.6513670549547
4.40339254890243 3.96927749124649 9.01181248674824
1.81721894065260 3.61986861304755 10.0017657836691
3.22583017522370 1.71517234345123 13.6736460513354
0.426073478605778 1.93973688870380 12.5087811930298
1.21390824437317 5.77208937839593 1.75890775244774
3.85289810029362 6.83033597271195 4.00375149983100
1.11236295524203 8.28493374032641 0.787496111667634
3.99182564360340 9.32163313838729 4.88172235562200
4.09102654197647 8.75873339635236 2.38162713169662
1.85133328388857 8.76134000530542 3.56302632111281
2.93006943422685 6.66209673109293 6.32823780834298
0.407016236933912 6.05901391595809 5.65932508885167
1.43105758478065 5.52143839434070 8.18581975229471
3.50533180844053 7.21844911193019 10.9818297648676
0.939234603168881 8.13767056833565 7.35866772125221
3.55900193242383 9.82699309927480 11.7492881756338
4.60914975319159 9.10330142127105 9.41352843954867
2.04124080603013 8.67387997903739 9.68881421605197
2.84856408202224 6.46431687172330 13.5850887299073
0.323416841912068 6.42964151870962 13.0691650902471
5.98194888674363 0.565242645372681 1.58793652565834
8.22572150892920 1.95494377998771 3.92240385013234
6.03473136921497 2.88569564772540 0.656417923842607
8.19246816355405 4.48659900145079 4.98616019084884
0.284228076265473 3.89997477671368 3.20838976034578
7.75549561068327 4.10366914522283 2.26583429273093
7.81699498830697 1.60211666155232 6.40478351605076
5.34603810519154 1.35208432687420 6.01005591626601
6.15462289457138 1.21417523977271 8.59129900669520
8.17188036856794 2.13130790990505 11.0715355431112
6.34746375195005 3.41903797123145 7.38343529044099
8.98261402746949 4.72082443982216 11.4578969986697
9.40341219146203 3.66945720403872 8.66495066904311
6.75451803761163 4.02671041421849 9.93949372664231
7.96165338868810 1.19722180409943 13.6798586893877
5.55663199001449 1.03382715678067 12.7134918812781
5.76925831017770 5.43365479147427 1.20202867262917
8.35907157949345 7.06022372265555 4.13819576987217
6.15475300001143 7.97832122416833 0.969250396133261
8.71586737072420 9.59503290252004 5.05814636340504
9.16533913885616 8.91091938051792 2.47868552792694
6.71252273382272 8.88151994634720 3.39495037153705
7.86978182374477 6.31684931551611 6.66209347995889
5.37988096017763 5.85040762584905 5.75562400594862
5.94981707865236 5.94719369287895 8.22618564971226
8.91533240330350 7.18323347920452 11.0110220725473
5.88862651276030 8.20049431448643 6.60930527104347
9.09121342020744 9.66093697761279 11.9481465201355
9.27338325691650 9.11472541059851 9.28506129851956
6.94109405093150 9.05130553017410 10.7496506382794
7.67122741662129 6.38611244522828 13.2047229041815
5.26463398747788 6.52669322639827 12.5681705357502
7.01351188098463 9.11232442547871 8.29692433622647
6.62655928371859 8.69201503245341 6.75186944280804
9.10013326195268 2.05912971690452 1.81520807065580
7.32413538224198 4.23315624718896 5.14451581513352
2.98400512087062 0.951829648242166 9.09744712656943
2.65995433553031 7.03225985677468 10.7038661862274
0.254859261640162 1.34624648791059 2.25704882559386
1.39075750911023 0.145970671033735 13.4817773753804
6.60566556244932 3.62007881575812 12.1053965833402
8.81724047347468 3.71241347524682 7.97629658270172
==================================================
Total energy (eV)
--------------------------------------------------
-775.589399151828
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.469806461338556 3.76468392432505 -1.16523170318673
1.82078922109502 0.130984487535986 -0.217210142595244
-0.964275915955731 -1.28192268225934 -1.52068240054576
-0.686154569247697 0.757146420285818 -0.347870075782430
-2.20392868688851 -1.24733907848710 -2.17141351086751
-1.40511670695761 0.231693750246635 -3.41489629790159
1.18706747719706 0.960792138709286 1.46385281744774
-0.993577538016269 1.27389007361122 -0.580480332225241
-2.04802269276627 -3.00788115460437 -1.21241924784612
0.217124253441175 -0.937656527981420 1.09617292696276
-1.15475832263045 -0.211465342159557 -0.776282899773479
-1.02296763244656 -0.875444933672858 2.19656732803253
-0.503758653225032 0.612665509540436 1.04763752748916
-0.504299028566869 1.32980222964588 0.953215807513067
0.731803889120252 -0.352318977650193 -1.03859622043021
-0.682419742344944 -0.298787457338887 -0.529878381040635
7.601182715451714E-002 0.961532529983527 -1.58977336226876
1.27588725115817 0.981962370688913 -1.67039923968154
-1.21893434008874 -0.431955876694738 -1.51881000976760
0.328551061770240 2.61205185345781 2.68642258635305
0.429344727891748 1.77406271121312 -1.60138217601095
1.38908147370684 2.39945964193873 -0.285417210748797
0.952580316457759 0.495071119670738 0.235305888636914
-2.95255177050038 -0.214023325061270 1.92518287079842
0.330779878113304 -2.07821140261123 3.39478582326761
1.26383194556931 -0.760957398501040 0.622966216501965
-1.70780723586510 -8.508928426344213E-002 -2.29422043423106
-0.598507189521414 -1.09175421000601 2.55689061666816
6.961373771172286E-003 -0.189265350178271 1.26454834835456
0.554034816835679 -1.43488746702136 -0.411724932890134
0.639527942811348 -1.586308863161329E-003 1.42771907860080
0.966444855499902 -0.815173447229775 -1.588912381415508E-003
-2.20766287154310 -1.22994570287923 4.03898334267460
-0.432544885489781 -1.41309958458907 0.495284824494119
1.01184064010450 -1.79083245460802 0.244258581446060
1.49024793870407 1.56193969099696 0.981976883531880
2.530693691257061E-002 0.832466835052045 0.238194956472617
0.315200409095102 -0.532299773077069 -8.575279478072734E-002
0.323959822724161 -0.608095138450185 -0.411320871884815
0.680446690857534 0.256827221131114 0.338928841916479
-0.852338395899971 -1.25166116972039 1.09076703096297
0.900580789799157 -2.14189535147437 1.78590483592125
0.292913486796768 2.01273415139527 0.601272942804794
-0.185098384130811 -0.747513031377914 -0.593509997705182
-3.19383679198913 -0.493575835523625 1.79456379008852
0.907234404550676 0.283863002300363 -1.67999112333963
-2.14148974551894 -0.217886629658525 -6.131077078328336E-002
-1.00012266607100 -1.44586398740195 0.721588572735129
0.201772505814472 1.82899987037129 -0.451471119833693
-0.717697740756584 0.819662401761352 -1.75784011355874
0.579471131829396 2.26478700444705 2.75397647941858
0.372518446946923 1.68093207036672 1.44350885767470
3.25055924115673 1.19610706980819 -3.04555714762011
-1.58178253726042 3.530939040440905E-003 -1.61858338670591
-0.690837004432469 -0.591118926663463 0.293040713184786
0.123475154402705 2.915633759124525E-002 0.580797547365037
-0.518520317537550 0.565769338365160 -0.970880434637529
2.85329333983165 -0.197840648525957 1.77212051765983
0.315902184582199 -1.31085573024552 -0.216716342040177
-0.194376192892950 1.43652984240931 1.03903471665762
1.03385388115787 0.216972239979524 -0.376603042378302
5.731345360318896E-002 1.23939841866324 0.381015152383900
2.10148757063275 -0.329965123990881 -1.49571842841917
1.97267567130189 -5.812137912666641E-002 1.38005887152595
-0.645495105802901 -1.60565149174233 0.516601898755640
0.683371435575361 0.107150603107977 2.469250533831950E-002
4.784840989716084E-002 1.60305799742804 0.949001873193401
3.42623343632368 0.574893607914780 -1.03385708087790
-0.191437378861674 -1.51026118820179 -0.109586652168215
1.19347042361046 -0.360597689051401 0.105975052493028
-0.658657682588464 -0.478394650360709 2.12852008203001
-1.12129824488475 -1.07271780151344 -1.14924134339883
-0.168036577668504 -2.17253319473493 2.17646899471868
1.04843667273765 -2.29088744013626 0.277910386534642
0.106531025345705 0.380811557773443 -0.476411535615044
-4.400779707779134E-002 0.335723055050224 0.469759163074175
2.04262081711321 -0.270628701261725 3.28909114533274
0.669033088434028 0.803599071140512 -1.49037142080456
1.04704913401822 -0.598090157177526 -1.06764671634354
0.887606370558987 -0.664784007868990 0.264751052906007
0.396268186994488 1.41816089287172 -1.05297204874234
-0.114584557500282 1.17841669687555 -0.705686920153733
8.553809894247097E-002 0.904248867139362 -0.163681495151889
-0.681002782383093 -1.40741804624895 -0.741556407008990
2.79075858053763 1.20676334461141 -1.03427809578787
0.389832855926686 -0.533535780535087 1.65460869068849
-0.186326101343405 1.11878424742940 0.274134654019687
-1.03173975889577 -1.44604596057239 -1.44413476827162
-0.178521585118546 -0.203219703083289 0.858426826426747
-0.760606438508915 2.33199234321305 -1.75221600377625
-3.32410474916516 -2.79230544991690 -0.834647886695890
0.225024436856606 0.614244764169141 0.456265395531485
-1.71094452002712 -0.382460263558961 1.38762631902667
-1.39668956793295 1.12097070221441 -2.30575800114480
-0.518740381658794 9.260148497662760E-002 0.861028661204314
-0.349172426433272 0.211053311704236 -0.623598684290422
0.303996842973537 -0.513798259219140 -0.274317528725765
3.74571222819848 3.09976815821525 0.666036619711425
0.458745904186404 -1.17463900393905 -1.44311459398252
-3.02327419217339 -0.746340536890747 0.661689973364706
0.302489781832062 -0.628601474844757 0.982900301120116
-3.88955321138645 -0.181674947706837 -2.08465902573283
1.82798370400860 -0.554558374132966 -2.05329154418244
0.548979542399650 -1.08414695054163 -0.931852997064847
1.33692810503694 0.577808815744037 0.209950700734857
-2.66983264881459 0.169758754053888 -3.17628011364577
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
13.4541521503186 -26.3809746799312 2.71280418600760
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.90490247814169 -11.2249290358229 -2.08464191030828
**************************************************
Configuration num. 42
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.269679939334385
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.86825076476112 5.029032874680715E-002 -1.759146493166560E-002
-4.304766795121717E-013 10.0325029611731 0.226640516089957
-2.273699846458080E-015 -3.583741521308184E-014 13.7529736198897
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.37852057390939 1.47274660167799 13.7781320643770
3.98332262378267 0.766370679848950 5.27665352337223
1.40545534907861 4.08719767527042 2.06848167622849
3.87971111709517 3.38469407095928 3.66036815019398
1.41603281520198 1.54954438712844 6.79245451035256
4.01008886973744 1.24949336942322 12.3453437043137
1.15865374120564 4.04076529643524 8.56771324081972
3.41038669845281 3.67963737545964 10.3317331522496
1.43154190513470 6.67206721120102 0.352584780306792
3.82409973826712 5.83069661935176 5.18933544196978
0.939751928112789 9.09645624353217 2.15398724822076
3.34830842288025 8.35091854880734 3.68108461235961
1.40264069975297 6.55027190072288 6.81394594071982
3.74831579664569 6.25034011018483 12.2141288267936
0.845964742234271 9.08976762587387 8.60343165188440
3.27491174651512 9.75873400987336 10.0974060867232
6.38191474874615 1.38370747149813 0.345765915671583
8.67262829779434 1.16563346985533 5.19967465177933
6.27220315891510 4.01165838761626 1.75673164170272
8.88354948762299 3.08680237233094 2.85698889789421
6.35790392863465 1.81294059128147 7.09669345102997
8.86206340775134 1.15543203291288 12.2440329606878
5.86759547900218 4.36386895796131 8.65261567339671
7.69855392586207 3.65515281156711 11.1831553137243
6.25999825591771 6.62084438616225 13.8254589522530
8.72996557611051 6.03087022503815 5.28099496300845
5.75421094565745 8.98912881609871 2.03893000676484
8.30001628147420 8.66413649490282 3.79463622585621
6.22551721420338 6.63671335965555 6.76182287421633
8.92265791961827 6.15796828069642 12.1790896149012
6.10664660243468 9.57760905196349 9.29804291190798
8.54339939460692 8.75584997884745 10.6569994038307
1.06803615627098 0.681289059563429 1.66393314000470
3.61123561560766 1.81298721837546 3.98252254258917
1.08797519365541 3.20878583474356 0.687374603288013
3.35056976851206 4.37244893679418 4.79559641994179
5.44219114568715 3.45375753447037 3.03589543240206
2.99887559038604 3.88542851362495 2.47577290631242
2.89122224646523 0.904769132915812 6.49839878856104
0.376349502215911 1.41398728583137 5.60966301643656
0.963622319922789 0.607216507786570 7.98585142934866
3.87232266585858 2.24921620514249 11.0694443110338
1.68716122527985 3.13297114962157 7.32395453904919
3.57165724131156 4.60399955375690 11.7238066284794
4.35186610354318 3.90464097225337 9.07771522299515
1.86615283167872 3.63267436386578 9.97289132992997
3.18193878792362 1.72737089641332 13.6987397600409
0.379173026403115 1.81619221452472 12.5672259503881
1.18065758764933 5.70134170964807 1.66226977758840
3.75860282411793 6.77994830253661 3.88509817953424
1.21576382420523 8.30537082167062 0.788256275809870
4.01063783228717 9.32005021229834 4.87162932958100
4.22620757325415 8.75306186705714 2.33213734923520
1.72661249192902 8.72615219192483 3.54065862784400
2.87081803023335 6.63650500479345 6.26322526825675
0.434065804856222 5.98475955564861 5.69300877114212
1.32788716660667 5.60794862024720 8.10759990396620
3.49386501675311 7.19272936824464 10.9128727185033
0.937149066935470 7.98645152716074 7.43374948268596
3.52256196750276 9.76037845250060 11.7370325394565
4.57928657842127 9.14316873842428 9.37885234350288
1.92540721957800 8.82811770529471 9.69669129901374
2.92233520092260 6.43599369292385 13.5876465276093
0.291790054869230 6.47273207986028 13.0588070940769
6.00228868454804 0.543186319768498 1.67410306945235
8.20585905538623 1.97515322653246 3.86859276472645
5.99592015225694 2.86862174386264 0.675297249106507
8.20196931393160 4.46903027651527 4.86352260114460
0.395601093096682 3.78172123293628 3.27851405746885
7.78114861936107 4.10201505696839 2.27202608445373
7.82166361307730 1.60741221031000 6.48621572548388
5.32406401641125 1.26155159469535 5.99497545767053
6.10424187253794 1.20198323194875 8.63813388057815
7.99954432107232 1.99689273274037 11.1085631812133
6.20761716748495 3.42990712991984 7.34255437214842
8.85330285061278 4.74379281922880 11.3755499156460
9.39411897595884 3.69340228110797 8.57250354982396
6.80429732509810 4.16418422278609 9.88579085764447
7.99852120383039 1.19020332098801 13.6276427592996
5.59886964209792 0.875549104260952 12.6984704758528
5.89811444069675 5.44245887579134 1.04927399207340
8.30774884735985 7.04192635616836 4.06746867588546
6.05484704584985 8.02239235367836 0.816931028033499
8.61845566929182 9.55666523423442 5.07141549509989
9.23360057563232 8.99445360573377 2.45697080424486
6.72097631406341 8.90584842181303 3.36169234095474
7.85789934687570 6.40613843501537 6.64304276651337
5.34619872929494 5.78395555784744 5.67644538804223
5.86448770145596 5.87537611837763 8.11509421435176
8.89169685656756 7.20765071107207 10.9480798965062
5.99319830453296 8.23288467023622 6.62447263973227
9.16967290613368 9.61765347885328 11.9977906574911
9.20131625112352 9.07513686974787 9.23152636357272
6.92174874037091 9.16245028887345 10.5776257570450
7.72808935287521 6.34170604833193 13.1940563158002
5.28372978227773 6.59914956522472 12.4648212307806
6.87921727890360 9.03125203680935 8.19328683049457
6.68949114408972 8.83943077911874 6.30110379092467
9.13250437318172 2.13291860292010 1.67607163771922
8.01266021718933 3.84047481584050 5.66121683266181
2.92894968946668 1.13354911299610 9.34736655684438
2.64204522906071 6.95848392233329 10.6224856297805
9.66577174775001 1.44368369054933 2.07834729828025
1.88012673370710 3.942902306862986E-002 13.3629912614591
6.68273233583869 3.87390775896708 12.2830147081516
8.95547742051054 3.55093047128719 7.60750429020281
==================================================
Total energy (eV)
--------------------------------------------------
-774.870342475075
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
4.83197842008251 -0.423375057846659 1.56462514589203
-1.63899119503303 1.17678189205166 -0.763982283114739
2.70936778107017 0.853102918605758 -3.91649304456509
2.16755071728495 -1.93659702072607 -1.27597551909951
2.53862027455712 1.45798993765193 1.74541684451664
-0.907920448589891 -1.97601658168242 -0.929178914539787
-1.95554737057337 -0.272176014581140 -1.33158503811567
1.96534030602652 -1.24997656131138 4.88748854220887
-7.669513417774668E-002 1.33760253717974 2.68626119159209
-4.323742414698264E-002 1.64276693522658 0.585229356166886
-0.537470494279865 0.339829684964701 -0.604148948861577
1.40418751044266 1.13793123622440 -4.653161863011521E-002
-0.887676782772871 1.21249321757717 2.44455591506431
0.882781974848100 -2.44934847280182 -1.46523967009448
-2.17965186834613 -4.943346040191114E-002 -0.195217473565278
-1.35744614044767 0.824311325406282 1.30269173139484
0.610944324050943 -1.94865542417630 -2.88368830868219
1.54177789889742 -1.24389493288212 -0.311528510705217
-1.94560075469005 0.611453646657425 -7.194584014250412E-002
-1.36216446748060 0.522760953026768 1.82729467237166
-1.94712077751469 0.497326980839745 3.07587756217188
-1.15974997406148 -1.36346124909857 -1.24466698762586
-1.05088483328771 -0.733126240757354 -0.699095541581183
-2.67690491712361 -1.05320951987238 -0.199663342344183
-0.328638783379847 0.267096376722273 -3.15142958276255
-1.50949104726775 -0.890751990272011 0.728636777576682
1.24035294513137 0.597410114052826 1.43912403820853
-1.72304959637477 -1.18827475012641 -3.06320274460504
1.15517366749543 -0.121078834987987 -0.553088783556137
-1.17849030995046 -5.659374304823412E-002 -2.01543861080400
0.368150639548308 1.73465135338348 -2.44265089886394
-0.250264646520209 1.12299532694655 1.84125111359929
-1.32082116249487 2.16680671767768 6.210082350111264E-002
0.375475319776289 -0.723961359282621 1.77971354224342
2.587642078412833E-002 -1.03354793946384 1.45740432996599
7.062961124645772E-002 -0.448584554710706 1.85097905425675
-1.29448177094231 1.06731463102729 1.54277816944637
-2.82762570476211 0.558639565994372 -2.40109846432540
-2.603583749973408E-002 0.165922821224650 -1.53137424966998
-1.58874133843141 0.333421543628657 -1.83531598780629
-1.09129252772154 0.238051740700452 7.237343130785458E-002
0.125756702525231 0.929158356906974 -0.359688439288886
0.178417328093816 -1.84980593380892 -1.22985753556081
-7.222383966335283E-002 2.24662759356426 -0.566026947951942
3.435106779342810E-002 0.814858888733489 -0.808607061736695
-1.71881741312516 0.575897638709340 -1.14489979301621
-0.413857877345101 0.247493077677097 -1.20867400945407
-0.246842028166131 0.829826769635756 -0.807846319673534
0.181003499310987 -0.479948423220534 0.187228131276310
-0.759161350815055 1.02998334180545 -0.713255982644299
0.904219172686477 -2.38078899366172 0.341089433181601
-0.690722544582955 -0.806090785937172 -0.354447694002812
-2.79060022043951 -0.448619429165757 1.13191279966445
1.67360997472871 -0.818116805393464 -0.149237381838108
1.83542110758401 -0.529713202460792 -0.742122257956780
-1.05813886058579 -0.177722996392084 -1.50873012108540
0.362498237620264 -1.47572249223470 1.51662914133282
1.05168010778135 -0.252566140989494 1.01957407271175
-1.623243903096865E-003 0.222698954166825 -1.23040370025991
0.208796530995034 2.28520619613075 0.685413671636912
-0.238049729573248 -0.473670779728515 -0.606095120947020
2.22581655547591 -0.224190740632040 1.68040909852463
7.090547447591601E-002 0.144913025430890 -0.222485666174977
1.44808826349734 -0.616276593511677 -0.499323064255769
0.181103687720854 0.867866003154910 -1.71342553248511
0.706655925310715 7.944815810404861E-002 5.743571396301516E-002
0.364132501616937 1.28357852691561 -0.558707432719652
0.340414285444990 -0.374639214653992 1.73257541052988
-0.769578286700698 -0.923448557897534 0.666419248796726
1.72833245573778 -0.237356068834133 -0.432541145163547
1.01954240373842 -0.336343776088112 -0.336957960888799
0.965388319197935 -0.193911282111484 -0.365446180220124
0.481669652608265 -0.487434311205830 -1.14456413272326
0.809953660538635 1.48149506641344 4.542127922798850E-003
0.519070881085714 -0.297317899762976 -0.498228537253463
1.48128294848973 -6.297020851552630E-002 0.669516583821664
-0.922583899882646 -0.132494957103703 -2.14819420792190
1.40542590956569 -0.510156510741751 1.03741537448636
-1.31538882680375 0.104244155722100 1.44191548045164
-0.525249318633283 0.903331335253738 1.42404539740348
-0.383238409079553 -1.89150565270120 2.05384214764622
1.04732248110609 -0.212048466158390 0.625701361726523
1.12885106519213 0.149905888894199 -0.523374977679103
5.136127542730201E-002 1.71979205705796 1.54082291845117
-1.57356565953989 -0.455445006362527 1.78462724294906
0.967232665491493 -1.24387047334558 0.588130998448706
0.445673385145289 -0.171205769489602 -1.12007324062727
0.608672879777779 0.277707416887021 -5.226734116613622E-002
-0.484964478377992 0.815251138278516 1.35586762291471
-0.499387663070943 0.269470021888310 -0.243208135936277
-0.739081789386880 -0.230257182631381 -0.757525032057401
-1.13893899252752 0.314597754406661 -1.40554268173301
0.394467751422550 0.110724862254664 -0.429643158577591
2.02262573894377 -0.758834981600288 2.05348823663545
-1.37624969932165 0.378313880126761 1.33275829527864
1.64716403154465 3.009919246598535E-002 1.91254389645070
4.284680536192614E-002 -7.236717496072814E-002 0.343563341833776
-0.232990379728841 -0.620067895419535 0.169069763427909
0.180933425242905 -0.617826401954889 -0.192136749388457
0.145622807732338 1.74453920595588 -1.68035288976105
0.348825337053063 -1.33163974534531 0.152057922838909
-2.51282776782106 -1.691237257508965E-002 -1.60408636211267
1.17712577947882 -9.017077795716923E-002 -0.975497936372182
-1.34658341161448 0.984330778231994 -0.139637484076565
0.634731929103580 -0.277719377657044 -0.265254481487309
1.60670619605598 0.500963930426982 3.29588854069688
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
13.2639362603374 -46.7629373712395 -1.53695419783835
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
8.99849049580363 -16.3309841395728 7.91795768491999
**************************************************
Configuration num. 43
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.266103823429366
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.86112352588991 5.468098773187316E-002 -1.580469548035114E-002
-4.307793392977252E-013 10.0316270788464 0.206863096166990
-2.316607031092388E-015 -3.629268369615376E-014 13.7455007324118
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.51625730587688 1.39295934729960 2.665636494994532E-002
3.94030173717100 0.758326360670067 5.25825888253329
1.44947596557881 4.10860794272902 1.94827916426012
3.85176207460102 3.35071110788880 3.62583960206666
1.41645891124543 1.56792912882366 6.73505738604792
4.04140663547209 1.23919315897579 12.3185147479592
1.10437074330518 4.02472599647420 8.54905113166201
3.35530149461885 3.64023786765798 10.5576293730243
1.40855030403423 6.68934065355356 0.339216418918300
3.79095216450972 5.96534300428042 5.07046094432716
0.902501751046604 9.05145758546608 2.11600399342637
3.36402471473775 8.34502648572088 3.67067129345090
1.35014604509658 6.53725134903495 6.82042375814341
3.84027793175413 6.28745029351359 12.1492693526875
0.758554317338645 9.05538030504178 8.54294059262872
3.19800569525257 9.84441604327490 10.0988634542554
6.36864666069046 1.39457833913150 0.267443644874161
8.62792592843513 1.14860822188234 5.16673367616401
6.21290498683511 4.03568217127211 1.73122024612344
8.84736359500739 3.14365761321657 2.91099649817842
6.34351390588178 1.84672797916745 7.22203093730129
8.74988934266836 1.09730591528679 12.2006504586946
5.79570357272857 4.35035816264141 8.66371699397367
7.59621467008844 3.58184329365520 11.2131151600498
6.20845632087682 6.63320837841227 13.7891948521399
8.72434363030201 5.98376738003912 5.29960412856105
5.79296482693844 8.97331390975643 2.01146319045724
8.27490307791726 8.66778300209333 3.75293426578202
6.26720882849391 6.60343222871461 6.70830931088210
8.83100605683584 6.13469039360997 12.1048026884260
6.12053153137545 9.60667966123499 9.20011847152843
8.52571191634667 8.75495645169315 10.6221479680292
0.936366801823512 0.731333851365657 1.65991124897615
3.55698340459597 1.83978365630781 4.10829766099601
1.02661107951696 3.04380107115004 0.764568432602627
3.41748878312372 4.28528567616310 4.88716444524988
5.38576378946040 3.58082822795269 3.09804227479007
2.96964028437543 3.93881259144354 2.36675500292245
2.83311775902245 0.824729938989765 6.40471547029787
0.308307941464473 1.56361616263934 5.54171295142443
0.914058741863842 0.594635369246731 7.90777334859544
3.87427443126064 2.29135924816872 11.1451928825067
1.73079953170620 3.08327720992504 7.26171049207476
3.61485584289621 4.77419670696904 11.6660626213490
4.32724331747999 3.79828662072413 9.09300274170764
1.81970322784794 3.68917932301004 9.95155041575466
3.06489575205543 1.72037071095006 13.5411248441643
0.237349702823230 1.87296460660609 12.6383177713574
1.16184436211294 5.66482491945008 1.56965316924989
3.74026289584818 6.77062919008092 3.74386885655180
1.42966882745842 8.21765579930317 0.802133750747520
3.93637954680273 9.20329432957056 4.89308550893371
4.22343877485843 8.76614639628196 2.33347319886752
1.75795669700932 8.63994953567330 3.47238421840465
2.74998516829489 6.68552387159057 6.09133954832334
0.421270538734341 5.91232407047123 5.65218199402889
1.29959955320950 5.54192643272932 8.04122832319286
3.40276019340658 7.12781992843959 10.8259695274975
0.882669535375811 8.01030764372914 7.42080872472607
3.49643849830604 10.0447414350298 11.7299218576365
4.63816045799125 9.05915882620542 9.50031174006620
1.92915991753479 8.84626218739248 9.81230643153843
2.99350558852067 6.37204193443437 13.5193442355875
0.345404282131521 6.48037044451409 12.8778087097586
6.12235645666249 0.562085585849523 1.59581934801125
8.32540121177848 1.88514537077222 3.84108873719523
6.00491341111814 2.92379237772360 0.565546983923850
8.11812574689484 4.51241765501821 4.86120748849964
0.497274020216058 3.65961380929610 3.30287542330565
7.84891835776618 4.09757065659208 2.12557660650298
7.76541804717806 1.54935945833187 6.50330278524586
5.40850929249973 1.17159942659109 6.00914367450831
6.09795201802101 1.27181141301799 8.65624625480591
7.97192057063749 1.99845062536499 11.0499299433805
6.19371782419879 3.48320575647575 7.29065848563974
8.93360236076456 4.61551542162374 11.3919421704193
9.30577101936289 3.74855360942890 8.53753462779966
6.76590352012677 4.30772392985467 9.94000355748527
7.89594851921146 1.09082199540749 13.6149694098623
5.55569185501044 0.859379193553748 12.6486175957032
6.00237393490751 5.50133930956795 1.21493634789556
8.51617626557485 7.04455187181146 4.04693789175214
6.09962203463072 8.09124290488982 0.700819109166141
8.52299878016616 9.59168894090621 5.09766235050517
9.20108879351776 9.01115287887264 2.45083910991120
6.71902042113081 8.77529811502377 3.34322508059280
7.83125679892113 6.37181471522074 6.55896595060325
5.34998341787875 5.78205395955588 5.57096118165418
5.78321045829868 5.98267573630613 8.22307256020859
8.78374961591954 7.16357639011027 10.8727628152320
6.09703634347227 8.24846060755512 6.63090271246073
9.22019463834406 9.62644699088394 11.7794044494649
9.11338359578433 9.09835071764617 9.21883508093284
6.93605426855473 9.24777411189071 10.5871713250402
7.66855915803540 6.24283792582502 13.2609477268857
5.33449707740737 6.74138089269496 12.4526088914170
7.02421038862649 9.20108718100792 8.20293295320177
6.87752899720843 8.76270838405605 6.41651149304882
9.32324290077216 2.05667648405859 1.71615952859005
8.25933639882675 3.85576319385891 5.62656903301333
3.01682273216876 0.938444464144813 9.13488677368175
2.50012485020926 7.45069531856416 10.4414653996298
0.130575086712595 1.30037491744994 2.28306597511759
1.47292938666102 8.983188101834698E-002 13.3152864588786
6.95984176167107 3.59303614321727 12.4810181401571
8.75686643248366 3.86987990477174 7.85832781315444
==================================================
Total energy (eV)
--------------------------------------------------
-775.131691061320
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-4.51242197388313 4.16559485468886 0.517831759405899
2.14226390033719 -0.522108718846438 0.908051511550436
-1.76363497949120 -2.24176675198046 -1.01532171736596
-0.273387220520228 1.46031477668938 -0.557890799661915
0.457582224301038 0.471207381862135 0.255078575694270
-0.959753695304333 0.451526223597868 0.816221733092950
-1.39461335152054 -1.83758086030084 -2.10966832631762
1.24848206231852 2.19481717838996 -3.04227366648748
1.92716063620837 -2.02095803626051 -1.95986691050694
0.704121378855449 -4.78023560816407 2.37702719498993
0.793984361736087 1.08543169895477 -0.293214787872562
0.451786461839795 0.903587742677428 -1.50122821488692
-0.607019270176913 0.747859255467599 0.120697249804946
-2.38433256736981 0.796377842963143 -1.84068250970738
-0.262341641910831 3.07327420662718 3.95451347548864
3.05992801059619 -2.95438646785511 1.56621927717473
0.276776440907549 -0.818598465016506 -1.81419271593830
1.25575932949563 -2.252628711897148E-002 3.37476999706467
1.06616100914864 -1.31700349259575 1.71999803025068
2.20536390510106 -2.12381301257856 -0.986021452831710
-1.01221093371286 0.585760240110099 -3.11882466309028
2.02892029252791 0.415562188684826 -0.127196277112639
-1.23514305291035 1.20328579621140 -0.471470214577382
1.33760241654372 1.52925164785381 -1.54032214209581
0.860297033631994 -0.566694407160877 0.300866671235788
-0.353833732209940 0.535494285826885 -2.34193234265999
0.167193455754759 1.47599100776760 0.519302877223070
-0.227409437851513 -1.81584803927901 3.688728244227243E-002
-2.78623624499209 -0.113215616757065 1.69305828752320
0.489271615990630 -1.70794367121233 0.154770385976082
-0.130943282077897 1.21727138556637 1.64387874650105
-2.16726152854596 -0.315160651777813 1.61288077092338
1.14424956590977 -1.95352898212339 0.771273242367708
0.277993663777340 -0.681176109366737 -0.644192681823058
1.62217702114293 0.442265044630986 0.550394507908506
0.370315781281490 2.30199943747651 0.250927335139403
0.541464999313301 0.214547035159469 -0.674028307356666
1.49726707133260 -0.722453656359814 0.721075148589375
-0.665458047701279 0.200520647145175 -0.228321006092915
0.107027423023991 -0.336888713195044 -8.172040224228644E-002
-0.867998669547985 -1.05653933725927 0.645068075794414
0.509307295895166 0.785399291877158 -0.396933331534062
-0.681771776930625 0.198521197463973 1.10462683084417
0.298595244418666 -1.57914371209324 -0.238374613207371
-1.41381288290219 0.387952191012770 1.74898130772145
0.182470050390180 -7.524463656205267E-002 0.327115089702787
2.41502759515526 0.334727112554005 -4.530171841251047E-002
0.612099774319565 -1.27629454258524 -0.115776471770954
-0.294449488287427 0.353813525555345 0.222899170168826
-0.505101224546228 1.00748124724209 -1.73599225400027
-0.814297175361342 1.25200026001543 1.76514103539367
0.185303568101379 1.84784954368610 0.967257810267227
-0.528156545288956 0.316435883375895 7.975082506930013E-002
0.172265791944955 2.261221476137976E-002 -0.675845115341846
1.51793344345413 0.155923322302271 5.764027311607272E-002
-1.429003828916632E-002 0.200427643853278 0.232237115158605
0.499274423507229 -0.148224066814841 1.50389963248241
-1.36651561213345 0.403675859644522 2.509365625353042E-002
0.514113169233939 -2.39842307875400 -2.56800955249413
-1.91742810067023 -3.22630761174883 -2.23006193121810
-1.80464158208956 1.33532093390319 -0.300653129810636
-1.85452253084296 -1.253153829459245E-002 -1.66324211823278
-2.05916499721294 0.817794431734777 1.17753583039618
0.754717710065363 -9.559906769785106E-002 0.635719748741352
-1.17130385182365 -1.46672745168563 0.423458144624115
-1.48818272400803 1.91835644972792 -1.53465013284692
-0.366140180510526 0.815898942202203 0.287108604163781
0.890162536298232 -1.64237799800917 0.748763718806898
-0.554952652797411 0.819018202672678 -0.832302996192417
-1.43110598653186 -2.599704962833252E-002 -1.368657375868606E-002
1.43901342181154 -6.513517262496103E-002 -0.441340055985251
-1.78832476519578 -0.350157422102862 -0.648178652286059
-0.341086938843567 -1.83289369507981 1.82587242376080
0.274857121795184 -0.153300737203488 -0.288108332039418
0.473356329979391 0.137732213797990 0.820175377014507
-1.14699244034240 0.564662553790820 0.886441741358310
5.35802400002184 -0.794957597094649 5.43912356375617
1.03631963329459 -1.28429522645982 1.33806128778881
0.608662411536394 -0.383478316019616 -0.776993993117328
0.662438360279357 0.917489890932388 1.95478996469184
-1.66139770804297 1.69675301804009 -0.795713493126487
2.944948530025483E-002 0.422455023082195 0.795784749964342
0.572786365834975 0.634149515765117 0.689065249872665
-1.116902538319967E-002 -1.25845545335956 -0.504722209886700
-0.813903656182537 -0.437499582541889 0.625355474787505
-0.278147707911939 -0.565971096907753 -0.141558822966153
1.18036344776681 -8.104389010392327E-002 0.796164430499693
0.264038343167130 1.66487087840407 0.862229721407840
0.551877873240985 -0.379350050741137 -1.60007228656465
-0.840000955870569 0.778825479687241 -0.410559579936181
-1.36633364670650 -1.63492080163727 -0.394674170882766
-0.493309920552738 1.61424661100662 1.58066203844492
2.38020129615089 -2.093557378318419E-002 -2.78786589889087
0.857207027984247 -0.453160524214621 6.677441185531509E-002
1.34354041145517 0.131334359373359 -0.906633917885256
0.309544981366775 -0.600836129178406 6.776228819686758E-002
0.346983322128633 -0.495828424777243 -0.666473289443600
0.518900977483320 0.234111773354753 -0.201053029256308
-1.33469115662341 1.37018395618465 1.57238742950063
-0.555636025861831 0.982980738862774 -1.30593452080555
-0.258783230196837 2.00922977811775 -0.932501359438201
1.70973400760700 -0.700412472832968 1.03074940763697
0.511473769617517 0.268116879306937 -1.92290277621704
0.230115332699319 -1.95506538158050 -0.625758298671875
-0.960052465140463 0.469887854546456 0.508195415963168
-3.50018889319968 0.942115070597127 -4.62205714812323
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-9.11469453199155 -23.6535749709606 -6.75425292912332
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.38601636460500 -23.3216648685536 1.09052551495106
**************************************************
Configuration num. 44
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.266103823429366
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.84886940083398 4.938989806523207E-002 -2.179115125266727E-002
-4.288897170123442E-013 10.0315899944032 0.193936254221594
-2.417959465383459E-015 -2.651992810841594E-014 13.7371851554875
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.38382581126490 1.38740829288501 13.7176920773530
3.99682941370628 0.710054917242961 5.39419812427733
1.45420195104014 4.03861581858244 1.83304020904053
3.70940021800750 3.38637133517158 3.60660859782744
1.40421882657189 1.54826016224541 6.74477882556303
4.04026137775224 1.12025139239788 12.2269325246512
1.04213420731650 3.93969310053454 8.41593848646412
3.36345050014868 3.70855038063264 10.5086909868438
1.47283187056698 6.63650814970539 0.258781928748482
3.74555704832451 5.89047334675603 5.12934293558977
0.935945611578222 9.07435206621260 2.09783940401283
3.42906358033311 8.36097988140053 3.57776261691033
1.26338871406744 6.52708848998025 6.85340582181009
3.78828071612392 6.31717712414260 12.0993478124321
0.717413841727758 9.06794432927964 8.56827276918577
3.17940357344629 9.78471010149793 10.0778941968574
6.33544576863167 1.41108032043493 0.202255818803359
8.67264846334028 1.10058308377387 5.21614695748180
6.20786766236753 3.99403085833978 1.76692591749087
8.92680793121659 3.12580123508414 2.96777917445336
6.29657886625462 1.88355687209331 7.11645066469390
8.72884341867900 1.12722590419096 12.1932061834908
5.74715971119182 4.34970473478767 8.64831581947664
7.67090064031971 3.60050366204187 11.1730897950376
6.22311673572488 6.66374789439383 13.8142983082813
8.72651780396219 5.92893213729104 5.19945119215905
5.76878646852341 9.07762102882231 2.03380482191985
8.24375108174748 8.59963637209971 3.70374437005803
6.26312338489775 6.51184291915646 6.76945904860595
8.81600545424680 6.05142207033315 12.1040748686631
6.08082427869858 9.69378375333012 9.16355348747963
8.39322894149248 8.77870694972294 10.6389463428109
0.934761444063642 0.687469599249255 1.74006297466077
3.69920113780495 1.80115753689563 4.10628136804149
1.02847793644625 2.96033842038291 0.717115036365404
3.41268617916423 4.32019390478067 4.99941598690958
5.36064092737452 3.62997594520166 3.02975191748321
3.01070974577214 3.93433039093854 2.26480766347467
2.79696476419344 0.933700828594108 6.41729948896406
0.292346692141128 1.54289272074490 5.54353410255645
0.816037630737147 0.576886769922506 7.87574831992906
3.93880947040956 2.36341334072979 11.1982432959314
1.75359922320149 3.04665063816429 7.30984424078290
3.67525575772308 4.84754274313266 11.6587087697362
4.32085652891794 3.82112108264611 9.19899403995835
1.79422370791188 3.76277609563482 9.94914297891988
3.15757969770297 1.70698979010151 13.5048395860092
0.205450449169622 1.83428343575416 12.6515202883567
1.01892326514549 5.70168181426808 1.60042709741649
3.77757152811103 6.78319720921166 3.66682585233471
1.31669120186201 8.16100921382828 0.834370918620828
3.94352677063949 9.19951309578979 4.99564944535463
4.19636461881539 8.79915615159923 2.30048825064836
1.80357036491259 8.60674217610339 3.36259993756432
2.74096441591103 6.81266015101747 6.06408711603214
0.383234573221989 5.91770911646555 5.64547975349404
1.40632039847274 5.53726591916263 8.08515999441524
3.30979958026378 7.06022666268695 10.8233723460006
0.807341145256175 8.01977959135484 7.25190664585431
3.40024286385067 9.93210705631763 11.6167617844693
4.55959327845996 9.11302335183355 9.50352080867177
1.73461725743218 8.88209766557570 9.82068862472225
2.91786299812108 6.40541758213407 13.5009915484849
0.321722618102965 6.43456148307794 12.9091232256640
6.12763247857922 0.560238222956656 1.58682146175918
8.16317954888014 1.84826499163096 3.71634361567794
5.95975266394017 2.93901263727064 0.558965012704303
8.18712815017166 4.39029355736409 4.84439487328699
0.585441939097882 3.70034695620152 3.16263866818385
7.81542597340593 4.08065259100550 2.10967195504588
7.76271397702354 1.54404011312059 6.46599720800734
5.41117004348481 1.14590781091984 6.04370684228328
5.98878471605226 1.29487143267840 8.66882306646089
7.93263479361104 1.90896731475332 11.0214242264091
6.19652628243908 3.55017953162706 7.28938930587525
8.91660478674867 4.56562894585644 11.4792800995670
9.31529220126877 3.77594205470324 8.49194658475279
6.74604318646507 4.21323697635144 9.97857347968069
7.92467372048907 1.09363585750090 13.6298736992973
5.55346024536210 0.863279975003166 12.7107839908573
5.91311723464456 5.58389641820149 1.20668799505194
8.53571612658623 7.05873038838323 4.08534851850436
6.17796660616739 8.14480002663582 0.735654463721948
8.43973352758428 9.56219200249639 4.99898778696201
9.16832645218308 9.03665954769984 2.42967130747618
6.67808010093818 8.62153497224793 3.32693868683111
7.90779539782524 6.18507243210019 6.62814059368189
5.35154235402309 5.88555962482837 5.53519171647287
5.71507348754845 5.97963594315083 8.16534715149667
8.73792695764541 7.17039542003337 10.9113074318771
6.03170584082662 8.11373883899400 6.40875340826577
9.20619643148339 9.76235694403270 11.7666552946215
9.08652359021332 9.13581172864361 9.16572561866700
6.84789132955367 9.25559528518824 10.6347436821581
7.69043717266281 6.16890275257626 13.2179882057749
5.28274302919012 6.76637805678467 12.4372983137449
6.95438074336631 9.27146828825229 8.06444452895652
6.84391306517568 8.68799404447805 6.52125267180506
9.08811547396086 1.77042821617030 1.66298359067018
8.12384677223071 3.63399627583935 5.46603454734328
3.02965440067375 0.994369289281908 9.09549886794247
2.48219105004645 7.66291230408224 10.7177301287714
9.80464108479000 1.36022432121444 1.70030763844274
1.36906911027634 9.95252169913397 13.6915501101925
6.69648125857953 3.80601843125810 12.2273333192389
8.94064721480472 4.22231355739455 7.80032545336549
==================================================
Total energy (eV)
--------------------------------------------------
-774.175545706526
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.86338309129874 1.13961721141888 1.01592181994200
-0.444270825029792 -4.096178383052221E-002 -3.33034420895191
-0.787768133137875 1.85663853112342 -1.96444637722072
3.71564340817688 -0.392599524074877 0.674190877245103
-1.06980106858013 0.541466107484478 0.739544488827907
-1.74948416739517 2.70395172836954 1.69397117908463
3.03341662814381 2.02263015909380 3.54047281265319
-2.382555154648364E-002 0.446924668281073 0.711466712391636
-3.40249367119602 0.117394706391124 2.80552720560584
1.43762668203548 2.56038938474791 -0.906247121463264
-1.72636244567366 0.295102787833281 -0.155065344994767
-1.45494457476284 -8.903751517692406E-002 3.31904615307098
2.51163074246425 0.996874528475830 -1.78439108285430
9.310645332135624E-002 0.975128444094304 2.16238255882166
-0.875859385938200 -4.239476801306653E-002 -0.948623650357860
-0.380607452720033 -0.396459517045638 -2.94424755437688
2.44812963880379 0.225765900475758 2.39059024882568
-2.17096288318045 -0.484962700357874 -3.20463305331246
0.851865471802596 2.49714712689890 -1.59207330815794
-2.39939445320950 -0.869089248673291 -2.42618327005565
0.815135453578785 0.906306865088465 2.12882857797481
0.338159537737792 1.764322746308031E-002 0.789741082586947
0.389120369536076 1.22579354604072 2.06359798721239
-1.92605879748578 -1.60465330429088 -0.263630197624798
0.667555479365872 -6.796428918247888E-004 -1.46032182222593
-2.12492668692408 -0.182691137178108 0.943479776915233
1.17480329308341 -2.18792572475555 -0.196447657667652
-0.185628143926308 7.846954393503522E-002 -1.29810750440672
5.807251053728188E-002 1.03624652856094 -2.61049451988396
1.37321189933959 1.31458014938282 0.491832927106846
-0.599890130871574 -0.414434338239249 2.15124576839348
2.38217105165122 6.703675562369084E-002 0.899071252892367
2.87481266948444 -0.389082434893975 -0.868857168798671
-0.179352922727249 0.423697714178706 0.293516707143997
1.44044079265863 0.763930543827674 0.338133732911982
-0.499079854035376 -1.37243551408958 -1.93521073890352
-2.69706101804775 -0.526697265172814 2.63363264074525
-0.262987270377376 -0.379382205977965 0.549680580166255
1.53355575737793 -0.861066881981815 -0.381412210736385
1.74189125666574 0.539211884703979 5.133380578390805E-002
-0.207208967389900 -2.643919636190239E-002 7.896353828733411E-002
-5.097692932253232E-002 2.969202523348412E-003 -0.829273764386561
-0.285182745372434 -1.07336550816247 -1.05585549435542
-0.353861263302070 -4.56990951927349 -1.56788490110102
3.218830895411216E-002 0.830574632964137 -1.20101221150942
-4.135496987552160E-002 -0.451939678238147 -1.11067128109195
-1.78785657047383 -1.39957765496543 -0.189811749620771
1.04806415685654 0.328852219445086 -0.961470291509893
1.59148575333585 -2.06766480570673 -1.07574649067464
-0.492830136530435 -1.44148980067822 1.82714288100206
0.132386613231296 -7.496805814133578E-002 1.515228570557870E-003
-0.452655841980266 0.745181696577664 -1.20138301102638
1.15369543215891 1.60859397747057 -1.92838029753861
1.24630422515109 1.083317463305504E-002 1.05667633177311
-0.317788159071981 -1.52741931502243 0.807073032566749
1.53728892093894 -0.604865343747782 0.427719993357074
-0.444605806710590 -1.06967806204016 0.527361513844258
-2.86177562830746 3.13658970566611 -2.00702733994138
-0.259453076047539 1.34982013976634 1.86446170613476
-0.352158263508668 -0.914409478246666 2.00740194449982
0.865438102744157 0.276465125692986 -1.34081151009201
1.97846716393835 0.248301136488839 6.223593965599862E-002
2.19632626646952 -6.003901100507290E-002 -1.01452121001204
0.369269982338496 -0.483613100043134 -0.942102404955291
-0.565598303197255 1.19698430391085 -0.435179129834974
1.40024336452891 0.543099350965656 2.91782707399874
5.109410990770533E-002 8.105482041613432E-002 -0.215315269413201
0.817970510463597 -0.462854531442934 -1.42284023976670
-1.98343378055114 -0.833231794830898 1.54613168576208
1.63375244962695 -1.24066688313258 1.19447542649123
0.216120456663538 0.555265193677698 0.748313036995998
-1.53868554724778 -0.639414047648061 -0.812407626224421
0.488679365786167 0.198222801830025 -1.35339991894209
-0.190677810156708 2.85539228355884 -0.459260035078417
0.140617253696918 -1.64209226514865 -0.187362611559644
0.878658393431042 3.876088670652122E-002 -0.335739124679576
0.903336794262925 -2.34651497971812 3.08329059938898
-0.186024089974556 0.110667085969401 -2.37743605742901
-1.00579030137545 8.910709396088183E-002 -0.788773031580604
-1.41788681703217 -1.00204887769510 -1.94830465311077
-0.710722451967961 -2.21812719355226 0.983595001511645
-6.261689273189237E-002 -0.996433969299430 0.169597035567578
0.145759580478945 0.424071115179131 0.262354514089018
0.632183628560937 0.561826307569052 1.28797606036108
-0.264089252057547 -0.939942198769899 0.880450207710639
-0.819832302183360 0.251032205622437 -0.465212915366118
-1.03496010084588 0.186126119504373 -0.268263645218840
-0.246063362036809 -0.172662463207664 0.920771510669426
-0.115961823726323 -1.77477351823627 1.61399100319633
-1.00485729379306 1.26054472698350 -0.523448282456755
1.41127789407476 0.213175196774160 0.779324756330489
-1.12815207560178 -2.60834877836741 -1.24002555524621
-1.17588456098912 -1.02839973544720 0.829967872938709
-0.501402468980143 0.158235265954651 -1.75260365976860
-1.42980221301880 0.702010928150689 0.588991683625144
1.24898946858417 -8.541138726517650E-002 1.44325420932766
-0.305431887858223 -0.369231960958395 0.343629699980908
-1.03344801079780 -0.746783543385936 -0.240377071580335
-2.47332684986897 2.94226638082270 0.887148104061545
-0.178268650634442 0.819038854514683 0.150656090814444
-0.213802808073560 -5.854928000980860E-002 0.336816092546657
1.35423959849320 -1.54115214077605 9.066335986563102E-002
0.455658931954926 -0.316082836101206 1.01628453168438
0.424454391622580 0.573612188571388 -1.12961909219409
1.561017847324934E-002 -0.280930571692969 0.639468802102316
-2.62883282173711 2.23973244503682 -3.13419705418733
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
1.55486658996844 -41.2648345030074 -9.82094379444710
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.14207353810677 -9.79360897766903 -1.86843894801596
**************************************************
Configuration num. 45
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.262850124191845
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.84002713722431 3.912019587892587E-002 -3.215221043767073E-002
-4.271966393343812E-013 10.0281411218438 0.164498202836306
-2.519242148670671E-015 -2.524097395933756E-014 13.7297611395427
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.45354266226928 1.38395485505896 7.403277107629208E-002
3.98534320256604 0.704530932062586 5.35940231771217
1.47460922802149 4.05339862083691 1.85334862091143
3.81554337943704 3.35089458911318 3.61192480329944
1.36310314204516 1.50477679498886 6.78355742229273
3.91187769157703 1.12284662003995 12.2068649275993
1.10525940958208 4.06730192355032 8.52965336264064
3.33960559758874 3.68075322613129 10.4205587449222
1.38489694194124 6.56736734455486 0.345110842407778
3.74772831249328 5.91807569572598 5.13720177891712
0.944096499764368 9.05947844161320 2.08147733495438
3.56064706834056 8.36117008003093 3.60713041442591
1.33247981690485 6.61411399827774 6.78092567049734
3.69308282726490 6.34169649547103 12.0557410929970
0.652239566631824 9.16084845440209 8.53964669224691
3.13035521626111 9.71351213440811 10.0025699148490
6.26962869457942 1.40305377339215 0.275204602136311
8.60781112109265 1.12128368085934 5.11604453355709
6.16536601339490 4.07222075067171 1.75004059057121
8.83364088979623 3.07978294524247 2.92578411149184
6.34133157433202 1.88346564399915 7.13223011851832
8.73659152491792 1.14801790680289 12.2118958699766
5.67539612681720 4.34046486336758 8.69561209781405
7.59358587294623 3.56528455108687 11.1114282097639
6.26847324700171 6.66618278224552 13.7488366044711
8.71497342618739 5.82901094892784 5.19856425699116
5.80010835468023 9.02678151919865 1.93845539921247
8.19893028172272 8.54374409925507 3.64933017876989
6.22982058693278 6.51989969978654 6.68222234283188
8.87019669420886 6.04709101525304 12.0706606755390
6.02675901424525 9.76356001389631 9.17656408751525
8.35852475045393 8.78303602216751 10.5713027435565
1.03810623439939 0.772566639111819 1.78187890779033
3.74823068084202 1.83317080499112 4.18960694194411
1.20902459889646 3.07852636795137 0.619859400186601
3.25980181706033 4.20539798248461 4.97900089742085
5.32247047022499 3.72905377267765 3.06201381216558
3.02063885146880 3.86081701071632 2.20173793252875
2.82679652086356 0.985061032975719 6.46746091721316
0.279680395370064 1.57993663325144 5.51034462743516
0.654154443715023 0.676581992508690 7.99276481865395
3.83651658245980 2.33220881521497 11.1345075921796
1.63411718522805 3.05174472718228 7.42916828783560
3.83130730374180 4.79731138896181 11.5278235495679
4.26722555115406 3.73295483606433 9.13489826110886
1.83642565663327 3.78886197225752 9.90234145940130
3.01427446971563 1.56887549162144 13.4423767475619
0.295117564966768 1.81148390001639 12.6368143734547
1.04075535901178 5.61080138163444 1.57860754534779
3.91949869960329 6.75919393820861 3.76693848953690
1.20867923390042 8.09400151058908 0.858596130675442
3.87684612352396 9.20040691613933 4.95788175404892
4.21741426427494 8.93726564588068 2.22890239747577
1.95286052224008 8.55989766754960 3.34438533091448
2.76983747764429 6.82488233122526 6.12597774620448
0.515513665128643 5.91981089470005 5.52943100773366
1.39888476602170 5.60496400641993 8.10748233912709
3.08174297357646 7.11278875053033 10.7993148431086
0.817444728741273 8.12447368346922 7.28753042056789
3.35840516555888 9.69066858896271 11.6295589770642
4.54366538926746 9.22126292977756 9.29294942363993
1.75150848420634 8.99747397554941 9.75724563650899
2.90440458040119 6.45113645633981 13.4963921782957
0.341998264898595 6.37230943156100 12.9031871837830
6.07820638312579 0.577613031620369 1.65948950976290
8.16420221658614 1.98972876019344 3.86863452054366
5.99739055805535 2.92412596755460 0.589172952333655
8.24660964537905 4.29047845827676 4.64597025967192
0.517530073278290 3.64858171266917 3.22580918962793
7.76473117927836 3.97764983675800 2.18763290647667
7.89027406308522 1.62778004855386 6.54959949593351
5.33494428226576 1.06289247187526 6.13958875768166
5.94573266455406 1.30765371002628 8.52771870064432
7.88880797424745 1.98343745328137 11.0281403210057
6.12725454159201 3.48226450505265 7.28731011052600
9.00241119324974 4.43890315041225 11.5477530124088
9.25501780016995 3.74074927238630 8.43786278770607
6.84397281800431 4.00331466156373 9.76986524640163
7.85013456247097 0.968267883232079 13.5395602967429
5.49678479849058 0.862462669107857 12.6116533403860
5.82876169912044 5.51831262864774 1.13755087094810
8.37017959434850 6.99089159620214 4.09308627642696
6.18225052662316 8.06636006283899 0.764019912823734
8.36756940401776 9.55509618041953 4.94803231647975
9.26565048239797 8.84527278134723 2.39784603920178
6.74778318007864 8.59098683331228 3.16180755956310
7.77653663750178 6.09354332440904 6.53460695092549
5.30067215066082 5.90330983979619 5.67218244953409
5.84667998240094 5.88904393701671 8.13293469586917
8.58305844988593 7.20117174449375 10.9483484451192
5.92798590251516 8.02595031984488 6.25181927482904
9.15657316627716 9.66816919436843 11.7084135668039
9.00946876613572 8.89738631411942 9.06427067403192
6.76711291814261 9.34965684682548 10.5188724374820
7.63689689179661 6.19597197885068 13.1831014618994
5.18887316638986 6.79733242775929 12.5560368016046
6.79122644287393 9.39418916517700 8.13795586420180
6.38756293040103 8.79983361586013 6.47770930870506
8.95345592350454 2.23935613339330 1.73760594046561
8.09864825353686 3.77392961711268 5.52971818292890
2.82173850418879 1.11379325087278 9.33234587957460
2.28146352281018 6.93651949212438 10.3791733062710
0.366134332566215 1.43733709091987 2.27119564280121
1.81535065453153 9.93363043081978 13.8667738217477
6.76012470926593 3.78423692703729 12.2130865152408
8.65128920900853 4.22080810761957 7.82103253832631
==================================================
Total energy (eV)
--------------------------------------------------
-775.122448518141
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.21741762152388 1.33718847006540 4.440222218841383E-003
-0.693942865176433 0.681906081399302 -0.301505877328502
-1.78940164700560 -0.784548432400708 0.663692274310975
-0.236402747010401 1.39998458185433 -0.192342557809402
-1.30757983230542 3.02521543968530 0.713725427573006
0.171979001337720 -1.51057957804237 -1.22463125489399
-3.54598698559717 -0.563572555135852 -1.83336436395027
1.20430946764928 0.151456497301053 2.57613642318041
0.972786630409754 1.25508604158766 -0.169014849409901
0.479906339770649 -2.21771921064731 0.695362291627085
1.87380099210822 -8.062986340557476E-002 1.38214511433713
-1.50399499689661 -0.191753408679365 -0.612163375988839
-0.901762245617831 0.199313863896619 1.22890881926095
1.12514131419064 -1.05850982007649 1.50867933081753
-0.331542634892235 -1.06926967972158 0.801492971583112
1.86302374962737 2.30932046228650 0.538138407183740
1.84027664858883 -1.69900769370520 -2.17690959739787
8.500776832874991E-002 -0.256706959069588 2.27759478227190
1.83151207185531 3.946768190687532E-002 -0.316702337131395
1.07689703710355 1.07161274836516 -0.654708724893141
0.775381730780425 0.619870866097345 -1.80193338679562
0.594343641367913 -1.09815889363845 -1.67312038008787
2.18291271773423 -0.293450043070917 -2.10582349796298
1.44755749854352 0.733037607370400 7.801269303867346E-002
-2.42459135608968 -1.35214390944931 0.562301395088346
0.119921097930551 0.944499211190567 -0.779162509484136
8.600562760427910E-002 0.377083797500482 0.770079940004894
3.11089603411151 -0.517252783459297 0.680115267436898
1.63774925130213 1.08007156306698 2.97542994684694
-1.49683321109771 -0.940513699443231 0.234022908341800
-1.30780514628559 1.55829001971521 0.470358685567043
4.864038884742661E-002 0.295591813177046 0.616553606807034
-0.665426669738195 0.482598169981003 0.756446607943801
-4.544147708359401E-003 -0.362376586250711 -0.999750940958637
5.831568337354925E-002 -0.921690972901377 0.198154529233858
1.43425345497816 2.92802397716506 -1.32940174457969
-0.740632540457583 -0.480884323520183 1.47933960403419
1.37813079497796 -0.784449382389065 2.53842102382846
0.148535769733836 -1.07919757450037 -0.515533541261331
1.73372507944497 -0.777197841055875 0.387648038473305
0.247847555057094 0.557227207272330 -1.10295999772876
-0.204118777466596 -0.743036694623988 6.306249826738260E-002
0.591431502741044 -2.16761206240393 -1.88643914228921
-0.716422515725892 -0.249615280534008 -0.262069772902523
0.486228711938886 1.15953947663123 -1.61040094650991
-0.603303778102951 -5.539136848797951E-002 1.60440385548644
1.80769788141946 1.06645117738295 0.253894072577550
0.371725557290245 -1.24314678917936 -2.990506093621605E-002
0.468872918184054 -0.897736048375721 0.467249278685108
-0.633779492287548 0.817049799939046 -0.611996954509809
0.321185006436965 -0.290433833128683 -0.570756430395832
0.541748993249523 1.14714941035488 5.702289188889807E-002
-0.131553676850045 -0.505447846637776 0.842427226881726
-1.14085636485163 0.775836647907757 -0.893142625154237
1.78020160794985 -0.945614929574032 -0.552160972085837
-1.80971025710972 3.473397353351639E-002 0.818397539714837
-3.734196277001069E-002 1.42037039809116 -0.806342957715073
2.52545069879077 1.26091996197016 0.849909914791050
0.659090058909519 -1.14219482322817 -0.540631704052627
0.842340522997638 2.37672700325898 0.948865828980635
-2.12396998054339 -0.659949970379481 -0.152491594371388
-2.20870661796412 -1.91847714820511 -1.72921956587255
-0.662333561946868 -0.415219048629584 -0.334164361389929
0.338957342678500 -0.202162249482308 -0.932069693110414
-0.186796023683131 0.554435338318443 -0.870788706210581
-1.02761755253603 -1.43654942649927 0.781693753700078
-0.477864967079771 1.03547151253495 0.135305272432591
0.452702330623908 0.802342829420220 2.80325478216644
0.170307921033726 -1.917887972691377E-003 -1.14483861868266
-2.13344054380722 2.00888563463503 -0.969431668642558
-1.32210965994665 -0.410281863561470 -0.702903913224391
0.729098419097099 -0.214149698084387 -0.880656069646925
4.804450878142569E-002 -0.591328087554744 3.14432291417872
1.40172137867864 -0.932419664049810 0.698477060504193
-0.208731041187272 0.572444783038663 0.254715104283522
-1.43541610604959 1.69808893678892 -0.567135509854840
1.36438865684810 0.894561405850888 0.468936045169195
-0.720366948047305 0.943823121377779 -0.585899202346801
-1.47142865224911 0.603586947217616 0.947867904702097
-0.891248619194588 0.656488656401255 1.58147235070727
-0.122937627699392 0.454583247106384 -0.264069388973055
0.620566990176327 -0.957668174841151 0.650559310081247
0.850289643776951 0.497642657904111 -0.990406269166615
0.515199292323154 0.404773216450370 -3.933451305484208E-003
-2.45965506459872 0.107432008282539 2.03978820287484
-2.97459271483097 0.256096863934102 -0.322484797553872
2.12513500237847 -0.494397834641594 -0.668836212902161
-4.14206138291056 -3.53534800384421 -3.55134333772966
-0.794088083589345 -0.288098956001522 1.72310801584702
-0.326128270675572 -0.327757416547641 -0.183746440737272
-0.614022033399374 -0.326820083797344 4.641020698174751E-002
-1.06982170061411 0.721780742017172 -9.698794285884502E-002
-0.642361547453293 -7.907378356735788E-002 0.955334529642565
2.39586838187006 -1.11167987666748 1.21550512270491
2.50351961226447 -0.453386781902977 -1.26300011747551
-0.650171654593959 -7.202294533718964E-002 -1.32025456622372
1.61060541684880 -1.82308015358651 -2.44819764126516
1.23691309394661 1.86700591651993 0.781621661462924
0.950848869383988 -0.958163454494991 -0.302528960894297
2.156572579921033E-002 0.559969406343762 -1.84457427906505
0.489337793607488 -1.08441077379972 0.212060464004661
-2.43348028742840 -0.545637977063510 -1.16158197021409
0.515855930581408 -1.12566202131636 -0.924927766182445
-1.23261469743341 0.263195484758777 -0.526194211213075
-1.13223333888098 0.342228957251434 1.09063090492098
0.643631788874500 -7.212768358963918E-002 0.731627549381187
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
14.7554197890272 -33.0957154202628 4.60676948212600
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
10.6009838554137 -11.6740402789394 -2.50158122768113
**************************************************
Configuration num. 46
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.262850124191845
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.83947131546377 3.440116266310772E-002 -3.183837376215132E-002
-4.250656186903706E-013 10.0103244226407 0.127151106359796
-2.708231864552621E-015 -1.897238852288589E-014 13.7225002756321
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.47668394769764 1.47074130195734 9.993213018534947E-002
3.97153417332223 0.800907859019847 5.32215612297347
1.52009703477127 3.94017160021531 1.91620040958174
3.81329269874047 3.35778997762523 3.57031885514366
1.34224127635098 1.63906856107757 6.74663460954882
3.82872222306857 1.10108816355846 12.1707583797347
0.953426290558869 4.07853922145914 8.55806123016993
3.39201735169325 3.69469249062153 10.3855856828662
1.34591998598624 6.60146985825984 0.344255583552090
3.74273948073769 5.85285846786411 5.01714754233161
0.975200480433307 9.06369965121498 2.11548829474569
3.54052080026240 8.36553083102458 3.63944903825819
1.35357648719072 6.61598764069764 6.78610068593740
3.68302201606865 6.31587678250228 12.1161359178628
0.616577081761688 9.14427223756446 8.50193604790067
3.09369633346420 9.71341400816466 10.0151602995534
6.31005766898988 1.34439751545269 0.174373484036992
8.62050088657202 1.16394176604650 5.20993242178955
6.19320844178820 4.16704279546169 1.71287875089682
8.83529902110361 3.09854097990704 2.83008793478520
6.34637705185578 1.96237263425433 7.10361407185473
8.78019552777162 1.19370228840478 12.1575218245840
5.69367977316982 4.42880553993378 8.65169419023295
7.56165336159571 3.61982197245129 11.0874070224681
6.25252212602806 6.57446634345655 13.6626309219934
8.85009767834591 5.89070962310673 5.25223558714825
5.76299192169532 9.00862523385343 1.88992454380360
8.23035249474282 8.47349006684799 3.70786377794963
6.24831128596482 6.45718170782242 6.71399866827396
8.84565494749433 5.91728164528271 11.9882630570673
6.00929522676816 9.78749331789003 9.08203447756843
8.32746497366496 8.71165290366846 10.5707213922132
1.03748835095116 0.674459797594503 1.86410866757592
3.55654809390925 1.87631802848913 4.14142050940845
1.29737081745443 3.01764190833671 0.646527798906995
3.23600900503919 4.34034217555420 4.80348712462703
5.34855905155407 3.74329052430336 3.16864869840696
3.08241581934611 3.77940818666500 2.27940254111354
2.80283842748398 0.981411451961094 6.46107971309576
0.345219653965260 1.46499847773427 5.50460300222783
0.530737554171062 0.702284954821090 7.85206853465381
3.80038801635296 2.28537003448429 11.0069572515757
1.57747588302028 3.04927389811024 7.48864062999825
3.84481589634194 4.80206436784021 11.4912783398546
4.24644886256129 3.78783001948928 9.02965916086632
1.68310944481024 3.79777489236041 10.0645071200337
3.12440522193355 1.55870661566067 13.5078119738530
0.363049468708354 1.75402602080000 12.5970915911318
1.28978351474208 5.56558082143376 1.56641963345024
3.90935060055165 6.74985324056634 3.68913026247677
1.11217067803459 8.09020481988643 0.825211637563553
3.95952893888111 9.28205808923789 4.96017869842647
4.18102216000780 8.94709832252271 2.25879686964895
1.90870970895050 8.49777351719791 3.36633056094628
2.89230757845957 6.60814467043296 6.18448498079396
0.473817415430057 5.91196314187448 5.63344520575772
1.32633193510283 5.61234329739339 8.01770346160088
2.94900637826284 7.24524001319150 10.8612809735342
0.770353202888120 8.04686675960115 7.31673983614827
3.36526287164255 9.77250396325700 11.6517913466699
4.42394794225613 9.22307512267304 9.12653001259076
1.73667897460794 8.90867370913412 9.58718621918823
2.84598063020193 6.43101200583537 13.4031525827174
0.410731970699906 6.17953634039799 12.7631282061326
5.95226464855733 0.602268798708262 1.61879772339890
8.14043413078781 1.98625810873311 3.87723612525741
6.05028746443465 2.97182399925951 0.515862217537277
8.43993792038027 4.44988773528961 4.60618639360024
0.410870931350293 3.67412122709124 3.13807406090678
7.73045009632465 4.04372438322024 2.19067379374786
7.80662130293989 1.58935234643594 6.50262927529915
5.42813659493097 1.03180290401893 6.11272654450200
5.91346568132666 1.39418089068924 8.68942627369266
7.97204863713599 2.03680613123676 10.9946755618574
5.94664772214100 3.46747343072828 7.30720808004663
8.92580954023394 4.40288563168634 11.4797472307222
9.24428028861929 3.75034587055595 8.45678639871283
6.86939053468002 3.96478437265984 9.67740417926232
7.85901501124180 0.985247694496933 13.5118541205549
5.33975069741447 0.951060070421221 12.6636698875033
5.74020761459577 5.53992357794100 1.12832063636656
8.40407686314317 6.97724245388884 4.09917004758997
6.30858077869616 8.03697446662020 0.714926616045659
8.38272227601517 9.59450548659770 4.87185026793633
9.24113672669514 8.78939088056454 2.46869271511946
6.60365016218142 8.74341626734681 3.23547498527426
7.78216485690343 5.93073584424148 6.53905320364067
5.31674254365580 5.66002673045010 5.62274483573925
5.81831831920693 5.94795949555970 8.28924985634111
8.46490723117927 7.08152913131387 10.8916036059562
5.83110205337364 8.00605069534275 6.34433489178439
9.02200788538353 9.76870033374937 11.6493099781499
8.99087956941018 8.80805958564820 9.17300641446441
6.78005030371077 9.26616208113152 10.4745875706657
7.73618160167054 6.13008570461947 13.1887315521422
5.24389221259082 6.79678071064941 12.4081770705445
6.81353815531811 9.24297645693339 7.94739277387522
6.21002021019618 8.84920501146476 6.59562692236694
9.05364591805153 2.11745598900187 1.85819303171406
7.57246926393127 4.05386622972784 4.98754738960162
2.91198851219347 1.09085879438007 9.49230298672937
2.28952413085005 6.90128058845829 10.2249093726996
0.179101067837047 1.07981063708860 1.83686984898954
1.45296260730521 10.0145648521311 13.5737378792425
6.49625460306166 3.97394537872586 12.0486863882788
8.37367008242269 4.24535029836283 8.26690473712994
==================================================
Total energy (eV)
--------------------------------------------------
-776.417473654659
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.947206110329370 -1.04402661923958 -2.65861459131251
6.600110413664492E-002 0.822700413006923 1.46864213844169
-0.820616996566177 2.14725231408306 -0.133328099999576
2.20122350519962 0.663107366035842 2.67919872963299
0.248401862256926 -1.11482085680384 1.85846428721965
1.34112130389800 2.94830135475604 -3.565761066668716E-002
1.30138010910918 0.546778646676911 0.848162500345046
-2.26996222675458 0.150173583745937 0.843091447554757
0.440236280251602 -1.59556789576296 -2.32311960318504
2.54435785359728 -0.512805816176230 2.21160222276189
-1.25528132708686 -3.64788647101891 1.39179513513327
-0.410401956766415 0.401056459842515 -0.332507085960489
1.67313737650569 0.562906195431947 0.619733150420705
0.864263986788830 0.353410774957673 -4.49970475631659
-2.33022678748155 1.14630171421137 -0.409990774853202
1.03026802626284 -0.376665773074895 -0.650595950500782
-0.562113841831539 1.64177379160335 1.23129434031768
0.168323847693836 -0.909837852606747 -2.47874436928164
-0.370141036511076 -4.78679829957969 1.26750957289339
-2.94091254439003 -1.31827210694337 2.12232423765441
-1.32202361805771 -2.57210741293184 1.90423712116951
-0.447579765569824 1.122739490606950E-002 -6.453818410075002E-002
-0.131127507521949 -3.44030481050174 2.995474940718006E-002
-1.12212235848810 -1.40380948439332 2.983657429880411E-002
0.133341895612957 1.11896847661141 0.650165348341252
-6.11837461816093 -0.305262832431973 -1.48831588944552
0.797252306250583 0.223783181384613 0.688501990466391
-2.65629684014810 3.25271546443189 -1.55258578669686
-1.75547085200523 0.515598136174624 -0.194868039742448
0.124573259647496 2.46728412580428 1.57152247802734
-0.981947800038720 -0.848592628183576 0.751047225954528
-0.917954005281220 0.187465116449676 2.76103894429860
2.69802871932934 0.627386221213544 -0.129287194461796
0.725800116525055 -0.995298570118549 1.760250050226786E-002
-0.609873215586521 -0.114725016562413 0.591891509554408
4.056515005510476E-002 -0.503079977586239 -0.849964425600529
1.00947320867858 0.248481543356814 -1.19846722337329
-2.12727889239703 0.181760945501222 -1.92920443714243
-7.182591516038232E-003 5.848387945720471E-002 -0.432283429035888
0.129625781599866 0.492336726956748 -1.17439975083501
0.487985671774394 -1.54184344844533 0.482746444261981
-2.916327283268148E-002 -0.868715087452873 1.27269267319267
0.670071386571500 -0.282282452739591 -1.17016938726437
-0.380145457901931 0.284133206309911 0.124880109796760
-4.804373136259122E-002 1.45835906739941 -0.175552445320916
1.39945919397882 0.528384598286664 -1.31043477524191
-1.70179695214390 0.751612959167401 1.23493144597624
-3.706817945650651E-002 0.693563525152170 -2.632987479310809E-002
-0.273047031645016 -1.32035239445869 0.573382031627789
-0.572615531529805 1.34399165108116 -4.514035273813130E-003
0.360569970558882 1.13674281426655 0.272962819485608
-0.488248179397322 -0.979704019538033 -1.57152652346781
-0.425840647275264 -0.778162775101526 6.472148926563127E-002
-8.998277059479126E-002 0.755897568735180 -0.457692144245673
-1.04315443766575 0.603990800417048 2.801870584331775E-002
3.36575086594178 0.589439057976153 0.415357740729333
-0.240318571887368 -1.28183041839022 1.91402185793466
1.33234938288421 -0.939626575939908 1.38042291814558
0.525664013741647 -0.607249656381686 -1.41131557931506
-0.999214119856514 -2.06355978705254 -1.60626453334154
0.641224297599424 0.159725546194769 0.639495900533480
0.774860846830089 -8.599017526060622E-002 0.557162361592856
-1.21646666234068 0.345884450855932 2.66959097197429
0.538178482534822 0.477151259788585 0.783406322795628
0.518608154075833 0.658623046317014 -2.28686779290778
0.419163640659855 0.568965719657964 0.516860221856049
0.126062496380276 0.146744647443190 0.769000291382892
-1.77553462014925 -1.65634661026659 1.00655531457419
3.64035495154895 0.932021030361804 -0.551513584359473
-0.381052239233759 1.41919971337168 -0.813439041289741
-0.503971649553557 0.687335255573854 1.45472649167251
-1.48538596894184 0.315067586365702 -1.37903281956073
1.47424873615914 -0.143717554156629 -1.48331197352951
0.190099729596112 0.466389796591974 0.823339022848618
0.775911839218636 1.91067453257580 -0.863133475731258
-2.243143129857264E-002 0.436969102538913 -0.683877855561323
-2.52636919832229 0.894570469508363 -9.846679701370382E-002
-0.371741527694038 1.08719580417062 -0.839397602469623
-0.282391307217644 0.497465353833606 -6.921460147958756E-002
1.91283208845525 -0.442204357455282 0.223244997028367
-0.434026118768071 1.76107395007293 -1.14068842458389
0.633099432953395 -2.00007840523139 1.52405296286812
-0.206208354093904 -8.845099918671125E-002 -0.445968849760433
0.734143098216248 0.428141476239425 1.39654347484572
0.294747616671218 0.577085713656278 0.265241066866920
2.21581826108444 -1.38909678062075 1.03387903994080
0.953490370643506 0.872115193770609 -5.983235928580199E-002
-0.793499119153195 0.207252790405592 3.825618192700844E-002
0.351579898860156 2.18212370121303 -1.63154466411919
0.109272265581564 0.164492357888063 0.362797725493318
0.367714557909684 -1.93199267635162 5.987130768738192E-003
9.245878904995619E-002 -2.84146791605478 -1.07340840207043
2.21875266774120 0.758696010166481 -3.09629784759447
-0.390204067729444 -0.138163212117465 -0.953645696894419
-0.646679497388646 -0.223705218647246 0.147176933556329
-0.746209073227896 -0.471461743501255 1.302371440409277E-002
-0.202824489905905 0.116147501259402 0.510683456539594
0.382848514305724 0.374767553279252 0.306796218349333
0.289542933781313 -1.15595093543403 -1.79758479169113
1.66905284819332 0.998256885051331 -0.829341455742734
-0.464773696294841 -9.441616737713075E-002 -0.394910803662943
0.419443301491948 -0.167218392647813 0.505095170055049
-2.77792822154475 1.28554045795376 0.796127074471605
-7.755599797169757E-002 0.289103803008113 0.348461037822149
0.236407772951975 -0.224365164823243 0.123412229677618
2.17081827611427 -0.735772035687850 0.665725735312764
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-6.89347948810187 -9.74897759521658 -4.51019191886064
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
7.74392747079392 -2.10293079405817 3.16400826695869
**************************************************
Configuration num. 47
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.262850124191845
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.81778239409685 3.491802470157800E-002 -2.881750839991127E-002
-4.230307220899314E-013 9.98650760901894 0.107241185215429
-2.845927978738064E-015 -8.621816564272049E-015 13.7165632955440
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.40691597218633 1.42646612401214 3.445830174486349E-002
3.90021266874850 0.822572046725342 5.40008459088597
1.45187197987917 4.02425734725935 1.85582076788566
3.86871761928889 3.32414544127526 3.57505060266203
1.28826440944412 1.56918304688125 6.84819064207780
3.89369861385366 1.17337882648645 12.1705925101704
0.941987700816015 4.07516087880290 8.59390066770212
3.27513321503723 3.65895593609239 10.4106738849607
1.36770400217216 6.57134011990837 0.236986790429143
3.84397770548540 5.84347749619942 5.04867926619595
0.945749767215168 8.93452809196381 2.09959969520436
3.46137595305062 8.34050766853598 3.58840287487130
1.44474555216240 6.61877694503946 6.89481799817346
3.72157643884174 6.27415019503793 12.0221547305287
0.605073983755903 9.15838003332899 8.48297375336074
3.09927456582545 9.70791851005730 9.93084018162747
6.31608891375819 1.37771559786599 0.174788809437288
8.64510312031669 1.16773558515345 5.16253869015833
6.13374738082177 4.07527575362785 1.69986607318781
8.77526684222834 3.04057389633059 2.83447755158204
6.26959781518041 1.96727413984090 7.23164610351462
8.70334861078723 1.15293774226534 12.1154679889337
5.67596178316289 4.36020807609555 8.56042701626555
7.48877677000643 3.56459995214233 11.1194876270484
6.16370483023642 6.60475368699704 13.6209298900002
8.79714255716272 5.88465334355476 5.24017527321260
5.79098295674720 9.01570590006808 1.88475697879186
8.10452478181969 8.53712701520509 3.67745973084176
6.16242025002736 6.40962397501683 6.84224722222146
8.78929071723004 5.95000308603863 12.0014393094497
5.91841511133274 9.73221003296065 9.00985485017090
8.25644701227028 8.67864684681233 10.5737053915724
0.976564067810253 0.703505529279068 1.72641918326759
3.58550278064358 1.80643791232561 4.12095474180387
1.09591344007945 2.99300645632936 0.633648893741848
3.37048803067938 4.31420181817689 4.79872579735114
5.39307942375374 3.72583922000546 3.11073137566306
3.10523098747430 3.63958035422824 2.16082061421960
2.73383602410838 0.886042990452212 6.57596963828591
0.456117396770580 1.41201414637476 5.43628123483800
0.486243110867421 0.679969102798347 7.90508229865946
3.88523195576163 2.27164029203436 10.9576069841257
1.59968134888825 3.07785082456869 7.44975725981025
3.80578199320141 4.72126809272551 11.4773650060931
4.21422838071319 3.94208402599395 9.04335430758417
1.75506029595078 3.83674127213851 10.0556407453798
3.02911010207766 1.71301756503141 13.5414124277737
0.318499972868354 1.74588982520312 12.4462198221756
1.42858584756918 5.58578385047515 1.54214138290979
3.76602116884501 6.74369597375639 3.68245861318069
1.13194935666243 8.11745346508324 0.676244735660759
3.90699081281848 9.26216576112064 4.88946549733711
4.12749478005810 8.83820270602776 2.16772647757472
1.80592937598141 8.42940152479983 3.37680763238811
2.92093617305071 6.66124671820653 6.13598709310599
0.570763800182157 5.95304015431887 5.63238835717501
1.36737843650797 5.52142306634664 8.13810563553879
3.05165938837761 7.18942617318140 11.0066873706715
0.728941801507001 8.00836177909265 7.33690288616322
3.23157802358621 9.72959919993242 11.5162255969124
4.38816055444686 9.07439124528595 9.08689980616470
1.82580223699408 8.81153960264182 9.44525350468454
2.86051140639551 6.40143738821109 13.4356710350851
0.443279984285912 6.14642525541154 12.7480204941234
5.74745368939414 0.620024275867864 1.45494617261690
8.14149110524828 2.03685917669726 3.88659030175795
6.05822398069405 2.97192868498739 0.491339711775711
8.48531474618537 4.43018860569172 4.62648725439301
0.434897925724891 3.66475566702066 3.11768568397442
7.72071004050175 4.16068961598666 2.18911516884241
7.80518737514831 1.55449906356096 6.56343141984670
5.31135598202368 1.12746398979782 6.10290168484495
5.91471261220350 1.36538658004020 8.68120167331106
7.94423840459015 1.99977120493766 11.0293940006531
5.91141683293732 3.64022498669336 7.05002422244341
8.83601850076605 4.40104584240471 11.3678421504314
9.15100309405756 3.82839068111339 8.55510172190481
6.85914195168409 4.01373496177148 9.56870161174515
7.81334225393785 1.10634342921871 13.4745361073052
5.37558411431833 0.793301219987241 12.6426177776708
5.62470029805795 5.55607742826890 1.06687846415098
8.34231333085203 6.99389914298651 4.10751212038218
6.32067130805586 8.16807072003799 0.608465695622504
8.41595150948999 9.58127445826677 4.93486735389430
9.19252105908585 8.82580325183831 2.57850042258344
6.61129827708666 8.67455499130826 3.27652711734878
7.75342594168643 5.92836909134560 6.48276385480926
5.33733963033918 5.69659269610309 5.57191092851357
5.93128527421146 6.06425322322857 8.39822708889001
8.45162716395173 6.97218815924911 10.7922744831906
5.86291297372358 7.93436432119921 6.39783170574505
8.94042580084156 9.62581917423549 11.6099438138504
9.00791933991936 8.82090318216824 9.12716230337118
6.66962402559041 9.24408144164697 10.4853740794878
7.70638427623844 6.06124365738799 13.2422300457524
5.21815759273786 6.71497708590967 12.3347441894359
6.72989370488012 9.41506695878270 7.89205930347885
6.52477372185204 8.60132347912144 6.56870056305896
9.01271896166582 1.93051784012057 1.74938991787227
7.55785688359072 4.48211147020198 4.46224341720605
2.77580595762292 1.03046872842862 9.27825484244717
2.97463218193719 6.71336401132437 10.1510908124347
0.337273638606641 1.22627602545993 2.06709126312533
1.48355935977906 6.216236155228490E-002 13.3402390217992
6.53198938421651 3.81859921114085 12.1164943102174
8.44975465946407 4.28236403537261 9.03679385531965
==================================================
Total energy (eV)
--------------------------------------------------
-776.507097713718
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.178887778793480 1.69697968934508 -1.14987868899975
-0.885610943700122 -1.10596068370870 -0.154890824576569
1.89455791694948 -2.62749201046541 -0.107789827054378
-0.788780152278700 0.479347765972148 -0.525611466510661
0.807510307558605 1.22614433832285 -0.896438125524883
-2.48367059716458 -0.912245307579778 0.862437496911181
-0.349898364211359 -1.87496740203834 0.175710637389067
2.67742982962692 8.469560483440364E-002 -0.720219076147025
1.23397345182700 -0.280423703375510 0.934973317437487
-0.979969661754667 0.421752903349087 0.115126025007571
-2.00840835725485 7.893507512016552E-002 -4.993227919021987E-002
-0.177606175527387 0.580735610318085 3.031496812084084E-002
-0.474314616125648 -1.26148609073180 -1.38094316181243
-0.290052977198016 -3.18627011192735 3.91738333743473
-0.874752123018540 -1.94547646708267 0.320995235781642
-0.339791403953689 -0.517104907812063 -1.69047314971770
-2.17466379980410 1.00443556548272 -0.872714259597321
-0.211623591530376 0.311240225521756 1.49234755193591
0.793536715900187 1.03505850527505 -0.361529127169439
0.178336156896175 1.06368497407166 -1.87120940005332
0.829759582838315 6.652011398876614E-002 -4.50009975338972
1.90469720543916 -1.53332957950951 0.580703330770016
-8.792684712011983E-002 1.33357580343199 -0.652276189125234
-0.494678048575350 -0.750234469152852 -2.81205131753903
1.71727554922586 0.441070336476104 2.06038058035762
0.296928273870326 1.59338916881888 0.236471368044682
-2.16812989737932 -0.241713165267504 0.574418324190525
2.34859367261613 -0.686403167277913 3.04846854895586
2.17997753435084 9.740655243908787E-002 -3.35652209580450
0.759856426741487 -0.357027120507827 1.05411047808997
-0.447257350792889 -1.75927410179248 2.57622327272694
-1.17657377932236 -1.89749268929345 -2.17182530905754
5.46957409156750 -5.20222875776993 -2.45162501724334
0.514265272395358 0.253457273496442 0.113662884799746
-0.287023021377011 0.659695106036846 0.785890157753875
-0.193075791640285 -0.406319849531620 -0.653085756363165
6.225794561540675E-002 -0.438957029150748 0.199996731175388
-2.08938092388754 0.200921952652430 0.892253703832544
0.813734019697533 -4.636742921772156E-003 -0.863036930308541
-1.07381373325421 0.428519256429910 0.100377897530292
-0.262686722398293 0.336676035076620 0.487936070622663
-0.128858209774284 -0.626613432816816 0.709302153161104
-0.845280177035906 -0.927633647978862 -4.904422786456505E-002
-0.116360880965229 1.40854976018104 1.11276686602001
-0.965352587695583 0.159103237451342 0.392613709173554
-2.00659051257155 -0.187936062166627 -1.16398728289789
1.76635853031046 -0.656175694636362 -2.43876770380506
0.340805908213649 9.239178509756150E-002 0.486446058465009
-1.33310301027193 0.845917720879451 -0.144668359218481
0.318092530648032 3.020201979047727E-002 0.539924241385585
-0.397004642497416 0.777509776639190 1.73769114249826
-0.402306142541556 0.192720410845546 -0.716947912232589
1.24717111939499 -0.484620305958119 0.519061145760922
0.635993929576121 0.774803469348338 -0.620216569624665
-0.643109836121574 1.438429680250383E-002 1.40688346133433
-0.883635433119124 0.366874925982336 0.630562322106847
0.807784886290378 2.95001585332371 -0.701450437243740
-1.69893147120497 1.46902239183196 -3.98726878572243
0.839449134741568 -0.430008879139842 -1.25069611974811
1.26685439157737 2.31995250991658 2.33934792661467
1.13858815308436 1.02186127239207 0.227185965870151
0.356394659487459 3.075564593197362E-002 0.633279009585334
2.22463981849695 -2.753769766806576E-002 -1.49704694879879
-2.06939440145986 -0.364764643476974 -1.44309454177569
1.14397801927512 -0.529762950277406 1.06523545353289
-0.675795273738082 -1.14255347843497 1.50236512797433
-0.171532549912443 -0.209868583631140 0.141371410764809
1.14695330852621 -1.02017405627103 -0.106496642705587
1.02426226106528 6.654466769740507E-002 -0.835989311553065
-0.195748205448975 -0.595091916593247 -0.407669303540294
-1.17616130217006 0.585428225659815 0.351694177790316
0.779219693340934 0.852593839233641 0.877743002539917
3.519633308535581E-002 0.925026773346506 0.666343010294698
-1.41725956793311 1.37942784087571 -1.50092010163764
0.683441970207021 -2.08972118181514 2.12593329687074
0.255276866641710 2.01664424849102 0.594055743579956
1.98967859883649 -0.417313560020730 -0.460715127725335
1.09135390392999 -0.916259558942641 2.71069467807112
0.984356701123485 -0.510562381342357 0.233078811936406
0.944422954144027 0.822894625711218 0.309157551752014
0.629386863920727 -0.753580394839979 3.586363183479072E-002
0.265482008313916 -0.360170096420115 0.776350362748605
-0.157989582139135 -1.72076449561789 -0.579024438788528
-0.270328102350460 -0.416115712874131 -9.017487015383674E-002
1.66219496668846 0.772179589384208 -2.26475907894156
-2.86834391676049 0.690082346492527 -2.02050178193819
-0.915128757703091 1.14359961318114 1.19026716055749
0.996443075861911 0.153084529665056 1.54904293946858
-1.32647167700770 -2.07665320357962 -0.224308582043624
-0.416258278163149 2.00972260556220 0.426087875026786
-0.215125490528885 -8.876662695530470E-002 0.162147920230471
0.748013190763483 0.711973373627439 1.97043512441293
-0.966130839330072 0.180941739966945 0.653999178074370
0.462609875050715 -0.399030909332242 -1.98119062215070
-1.05115550979034 0.600342747151253 -0.449637790782699
1.45611448670083 0.350057075142031 0.261093256411920
0.581946546641125 -0.734774226100038 -0.409811988418863
0.469262232958844 0.662761261550571 9.750526570413177E-002
-0.725169547696308 1.35611732494412 0.578649682562589
-2.12120027939525 -0.388558846069452 -0.214121573386583
0.120217405309573 0.346427485032608 -0.125863078861481
-0.322211084294827 0.717543611929086 -3.314438284034223E-002
-4.57402378223720 3.30200523014649 2.75177056610169
-3.332948535158973E-002 -1.07242891325634 -8.595135437537886E-002
-1.03911311679312 0.188644517454820 0.706145694646358
-0.256275224962691 0.417653724568481 2.569152608594361E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-4.24705116277368 -26.5920397093984 -15.3972922076862
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
8.43925773096249 -20.3819921650527 7.69218732145962
**************************************************
Configuration num. 48
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.262850124191845
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.77858583438962 5.129190722563802E-002 -3.195913379128899E-002
-4.204883727218087E-013 9.95866718877103 6.578653033776312E-002
-2.831758270405099E-015 -1.547914171521060E-014 13.7181994323909
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.39159990860596 1.45520166548036 13.6145259339077
3.83995373677676 0.736604003249658 5.42333216968469
1.50582118802713 4.05147754458763 1.79977856971272
3.88069035257277 3.30266525404770 3.55381923041562
1.22705598697181 1.50940885246416 6.81752455686782
3.97218150264911 1.23961433480824 12.1218630120495
1.00275349120754 4.07615104588274 8.57613477263365
3.31041015459441 3.61621804296832 10.3793132233738
1.48542649645146 6.54056895230545 0.170731202319939
3.89426226022353 5.84695584148729 5.07510371010952
0.858099060770776 8.95038028165244 2.00920651260141
3.38137204569027 8.27936251543948 3.48805544847596
1.45760038398299 6.60649016936171 6.84908482204056
3.71574912000395 6.22998940144288 12.0052984070053
0.629253100869600 9.01386344689536 8.45394651485603
3.08530036101759 9.74793577963415 9.90670195979349
6.17263658288191 1.38144204042328 0.125436480611610
8.53647059538077 1.22914749605089 5.24632974871723
6.16108458215311 4.11830360042943 1.58910710027056
8.77532385837156 2.97183645769558 2.75446115880916
6.25716664630132 1.92560614925580 7.09991082174337
8.69368483527806 1.08757389075869 12.0420648932457
5.61481476710137 4.47685724733590 8.50814224104666
7.48149819525658 3.45998649878151 11.0163775323547
6.12093957690316 6.63896932933418 13.7023466684731
8.71750470142636 5.93760476080151 5.16334848204549
5.68225374016580 8.98165734282325 1.85841566430194
8.12260521106900 8.56944240767053 3.69745876184839
6.28406012318067 6.48182654335284 6.71901799111940
8.68716472610570 5.99284286406770 12.0475890477745
5.89991790924265 9.62962244451547 9.00584056451835
8.22420333745821 8.56541932673004 10.4910827042395
1.00851482517169 0.580089040138356 1.54965358843886
3.71721584130221 1.84255440336862 4.16522471198793
0.974301272809676 2.95367095454132 0.659310987856542
3.63242109237762 4.28553427286650 4.78580216334841
5.41934553153260 3.72152430402810 3.01173052571655
2.99903334660894 3.58435831199187 2.17311577647993
2.70290253481444 0.829005837025900 6.55964331459204
0.343915133932428 1.35796188663769 5.43513552317020
0.455795371056676 0.687637658930972 8.04697892587156
3.88091133706201 2.16366232422605 10.8453887162118
1.59037465434547 3.00361101474810 7.39000560301366
3.65227930480936 4.67898418773220 11.5640356888864
4.05620126214133 3.99019811283675 8.94324103454057
1.68615172380065 3.70411589429659 9.99201987399026
3.07943882299325 1.74465202453744 13.4249056764301
0.400787408899300 1.76105197873309 12.3117622758171
1.32462582057339 5.62403671395803 1.50237605094022
3.68074883738555 6.66248007606874 3.66650761663790
1.17851618848107 8.09945820237531 0.650178331028691
3.89773028765984 9.26201481549314 4.70972786100164
4.17239411108580 8.70616075532543 2.17439705622359
1.82366365173396 8.51717179141080 3.21633009690229
2.86741729752713 6.66884588501279 6.22115385522458
0.564461919536925 6.09124137710125 5.57243591265221
1.37203660481154 5.61856001140967 8.20969418363764
3.12620433413008 7.20693671656126 10.8343001495021
0.857369548240743 8.05450469348009 7.22491222453830
3.16823813444408 9.89667881536518 11.5757592389102
4.32705156137743 9.10000475846130 8.95640324518394
1.89512306317528 8.65518950867496 9.35818744395149
2.95445788020025 6.42878499763400 13.4175439390163
0.430382743916500 6.09374122085341 12.7495956027364
5.81458436166693 0.655610261546716 1.52547742574723
8.03435267437474 2.03992993591321 3.90340955896664
5.95177988499520 2.90271657768253 0.469281734886903
8.60767680532890 4.39107134310812 4.53616823777357
0.502566005576670 3.66064287847857 3.06581973596226
7.72308910489016 4.03170047610184 2.08133972119480
7.70412821305156 1.53681548207268 6.59313914046191
5.22053579740737 1.20150524052339 6.11436340747441
5.91247149341061 1.31829184505404 8.63278003291812
7.84292788832551 1.85563063562784 10.9286761541111
5.98087229076566 3.58785972251662 7.15951539971129
8.67810907095065 4.56807014030631 11.2673649023128
9.18272205081674 3.95204493814461 8.57308585580652
6.71929155602055 4.03752662096367 9.69707814882586
7.83027074691109 1.19781974687706 13.4566400603536
5.44260723568944 0.746179280134984 12.5122033976142
5.54452801334159 5.54271360219909 1.11176530519036
8.30042480147207 7.01754667609566 4.09387395847696
6.17244722911212 8.16759915704334 0.509541475073586
8.38770249516219 9.58709903588806 4.94368280753907
9.15588242046069 8.86247875430433 2.46319617424734
6.54293376555592 8.59764512372517 3.08598738363175
7.77737388346545 6.20447914336937 6.46229072411418
5.33412991508319 5.78910048729593 5.65965086377433
5.97484467453100 5.98139227427131 8.31719023567692
8.46969654849956 7.09707439596003 10.8517387055457
5.89187851435616 8.10588953413959 6.44521358350050
8.93618852277135 9.49492852995218 11.6439766882965
8.88548153399128 8.99898783661948 9.09754239939126
6.64695250634008 9.16954066243567 10.3863308369100
7.58431465826835 6.19890957604459 13.2219068107724
5.28852259239612 6.60643011453362 12.3223948193469
6.85191146530808 9.28632970137841 7.97310784006193
6.79503370753448 8.60919381136146 6.61536251525174
9.10362961737394 1.86021839034846 1.93611205317669
7.60702923978506 4.34528550860576 4.73569656094145
2.75443901677866 1.05140681007099 9.15472997524754
3.15694717323051 6.64377756260704 10.0436643962296
0.203474715067957 1.21462789541971 2.17134320286553
1.54922339525725 1.012699033482703E-002 13.2543032713453
6.57015043876610 3.79578799559324 12.1860377395258
8.50295440072441 4.47107240198929 8.99089404347476
==================================================
Total energy (eV)
--------------------------------------------------
-776.379088987753
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.26426579596902 -4.817593495103045E-002 -0.182309278317378
0.495299026539487 0.804107250697223 -1.69197868471181
-1.41618591807241 -2.87056020347148 -0.295116972553647
1.26057944242234 0.454465605730671 -2.22301163411020
0.562552652698415 -1.282924828971878E-002 1.61125811065859
-3.17567996620369 -1.50754449812411 1.99104572560611
5.093012394962016E-002 -0.945738876253954 -1.33054542443287
-0.578936923278429 0.302528204704418 -0.868241995890183
-3.21442294917050 1.57580528178836 1.27483010056936
-3.48292044375300 0.981467457570592 6.777870901090916E-003
1.49889129436487 -0.827666171348593 -1.98982657085830
0.509200112042057 8.768579534442894E-002 1.25909894570830
-2.68418828062439 -1.30221258699680 0.986395533063873
1.16591220663661 0.658921203191887 0.281239574502277
-1.77003291239308 2.35783618096937 1.52280602591553
-1.00517848312473 -1.55050655958979 -0.827525148565648
3.01743119921192 -1.20447153948077 -0.572035678100599
-0.621905400210804 -0.539141995921836 -1.54336162426561
-0.650930669568004 -2.17823937406492 1.14557903176578
0.795909994427426 2.57379999269295 1.79540481597395
-2.42843190764338 0.641417815386511 2.46010632648132
1.90943502498354 -0.661828127178613 1.71057422467394
-0.173656854774340 -4.81353152168485 2.24073709884644
-1.42442518462052 0.815103489900868 0.776708924500669
-0.375173146001311 -0.183494760216319 -0.103937481756997
3.87639563836180 -0.459139905732556 0.647769088234120
0.564976294325978 1.71886743441273 -2.68785604305859
-1.31997859621574 0.156421406439069 -1.07524459689860
-3.05351642266119 3.27335090185256 1.84254111450178
1.58961731041118 9.521531168786916E-002 0.324242306236284
-0.109084691760847 0.720323800030747 -0.182323670383066
-1.27586831743338 4.76635991785063 0.138483726501435
-1.37606228968929 2.15290630538922 1.93537064809827
-0.536241947310131 -1.24386435502272 0.387908906797443
0.694950727099538 0.618796724881428 4.146477912679944E-002
-1.44862579590367 0.767147706826253 0.860137249441669
-0.833248154337781 -0.439956255061548 3.963918448380090E-002
0.905687081166712 9.969503872697448E-002 1.46408190302804
-0.691127418668663 -0.123050005562334 -0.580725169109282
0.978006911371576 0.862607671719493 0.853591175641561
1.23339839981067 -0.343691558733447 -1.58101245579233
0.378633271931523 2.70234417779011 -1.04554812275964
-1.14797772095165 0.767740505707660 0.336215294100507
-0.159760860510491 -0.595270094914680 -0.398080362220507
1.43807665804720 1.13915776631239 0.233636732907270
1.60364560342777 -0.377609121160021 0.886897164458389
0.596314071446251 0.363722201301028 -0.945308801248295
-1.90799131895521 -0.281003856568541 -0.581708641428344
-5.092586304969385E-002 -0.297810926199390 2.320597122718118E-002
0.166317090938280 0.696336139363105 0.996779198748217
-0.179607201749729 -0.787904354822847 0.559012820040617
-0.432890768200608 -0.460721882387285 0.202227800911523
-1.34455172373442 -0.254786791287174 -0.796097683000683
-0.415303612437017 2.385453425153643E-002 0.571693811376999
4.49812505450781 -1.20021707762923 -2.02318749374025
-2.17147623216815 -0.650487593297793 4.475818063652746E-002
0.395330718673611 1.03787775358721 -1.29436537189173
0.545062892422182 -1.08136617671923 0.633608317054206
-0.478181757750081 -0.523632560536852 -1.50934567954740
0.429711607868762 -0.995992905980787 -1.95529039662508
1.08383994580496 0.753555711735415 1.25787935312136
0.381067138403759 1.45025126372607 1.37488349049733
2.25282664964130 -0.102053860967568 -1.01835905224415
-1.19377633460454 -2.287512857516319E-002 -0.741764810351548
0.113265519496011 -1.36209362364077 -0.226215633147863
0.141062444387112 -0.184265059964992 0.845410927983980
-0.556583951144149 2.79510471482165 0.495790027533204
-2.96703507143928 1.63223734361291 2.05947249998725
-0.866818409346654 -0.631157945433642 -0.599905409863171
0.405865023537190 1.141167462229611E-002 -0.856661161641545
1.45058008810776 0.216361136659650 -0.594055035337337
7.347635371708110E-002 -0.461286973462462 -0.484199114461177
0.349284761177839 0.430382990042681 -0.683306655980039
-0.301298257957679 2.04233387116219 -1.24717302804416
0.397545339531354 -1.00759842182977 0.172593993094022
0.182222483700586 -0.335555533899286 0.377339128054948
0.533430368402064 -1.05519843751906 -0.956901560821829
-0.905611121795863 -9.333087273077782E-002 -0.844817507499211
-1.06047249058863 -0.161690501930339 0.265282043066975
0.556031773227593 0.874892704200854 0.995517797156139
1.08929002054632 0.657339343913676 -0.800781961423121
-0.326749962421839 0.740768889565564 -0.807879178235682
-0.278126816268534 9.608568725111921E-002 0.815534488518205
-0.686133582729532 -0.655307441239940 -0.238627094781521
-2.53133865319223 -0.167098997880974 1.07530979934282
3.44771483695399 -0.453249085616344 3.03410805215699
3.01375608632708 -1.14649598319541 -0.248199412348181
1.49743482932624 -0.500262111538211 0.160638431306025
-0.156771703451217 2.78043107054537 -2.25042953253618
0.130586944770584 -3.35856107537436 1.01046179056880
2.95840149055834 -0.661532684822695 0.470479294524976
-0.340115195372497 0.162651200304224 0.373984171744295
1.39391224319211 -1.33205777238227 -1.06477598565894
0.627603310261505 -1.06687068676029 0.114237780845798
1.36760766099728 -0.500141244924644 -1.390111215132505E-003
-1.18516664171017 -0.263726401865097 -0.352864352291679
7.132165901743941E-002 -0.459135333579325 -7.181081363093074E-002
-2.38373346327812 -0.782559101100971 -0.413824580215025
-0.226765929202981 -0.867653479592795 -1.13352485539197
0.956196218142650 -1.01446373834640 -0.602249355567921
-6.451379399143678E-002 -0.132291508172367 0.306091751050025
-0.412254562952104 0.454589076114318 -0.749892858268347
1.76711996140767 -1.14524863558615 -1.68975649994989
-0.125843968819612 0.333788790517058 -5.552617856180735E-002
0.314437809444557 -0.647073731255917 -0.696316377517899
-0.469325257828618 0.701432138382113 0.429687782742248
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
3.61935045122799 -17.2685383396074 -6.98065839520115
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.36969139380199 -14.7466818310637 6.99476507699212
**************************************************
Configuration num. 49
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.262850124191845
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.73848236363459 8.317316406026454E-002 -2.980771786599277E-002
-4.165845464379505E-013 9.93011689417412 2.464180915073514E-002
-2.927705371095343E-015 -1.343708415434677E-014 13.7256010924528
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.54174590531771 1.47263136703724 13.5880959624092
3.80864776012809 0.743032458048130 5.37362676129955
1.45082724379703 3.97232134517478 1.79686354074663
3.90509320576871 3.31364656098901 3.57569598639627
1.20071234713673 1.53478186787794 6.81887956784987
3.91372097357294 1.23944354106224 12.0777787704095
1.01391843978521 4.08767549325958 8.53098589270329
3.38170328589807 3.71331402566271 10.2602875404956
1.50108203213566 6.49317948428756 0.112654070881958
3.86544703503587 5.84419581365136 5.09477662429749
0.788621445687705 8.84887786505946 1.92578488159313
3.31380102697776 8.29665334832136 3.48309410516691
1.44100145464288 6.58829928578211 6.78914319185838
3.73374329297945 6.22497113662392 11.9719508621535
0.644332294481192 9.09941270104723 8.45085389957425
2.97831353631843 9.81582781656545 9.84563953254065
6.21289183409636 1.43452897538302 9.876308765290445E-002
8.48505874483279 1.20224063327440 5.20617668325032
6.12945855833451 4.02696956415200 1.55870680830524
8.78618461080227 2.98256593433706 2.73379022824342
6.17708245281007 1.88428069254508 7.20796131965044
8.68371760327147 1.14735468838480 12.0635546524835
5.58957444667791 4.46182268891608 8.53875827608561
7.41641265364399 3.46063969894975 11.0505920560860
6.05834287609837 6.72354563398500 13.7115831545716
8.74833370095528 6.03211467284503 5.09412277365306
5.58946362681849 8.97964757914544 1.75847542570667
7.98110075960355 8.54450748620794 3.68571721794917
6.38564406476568 6.70418959297905 6.62385215039749
8.64500127427651 5.97897430439570 12.0647765616637
5.88876898234527 9.57497587523976 9.02421352161066
8.15409030017759 8.66066091975737 10.4428278239214
1.02208589326540 0.634209855185354 1.55297626677980
3.78019576675617 1.84331877807630 4.19979345894169
1.02260572734796 2.99233332709861 0.557511260937975
3.69358651882345 4.25265610222815 4.87592453099588
5.31280422142996 3.59053602406987 2.92318086759154
2.90443744208309 3.57797918075129 2.26989840684294
2.60554069785939 0.789837486487339 6.50446291778760
0.302612386604208 1.49309499357796 5.49831620041690
0.568254360937553 0.693557321157732 8.04499602673806
3.98672634085306 2.26131517570988 10.7199000011246
1.43810775163903 3.09539469342538 7.36536264160768
3.49608686099862 4.68635913671571 11.6060085728627
4.05129475713622 4.11794957360728 8.82582411532093
1.77632646106986 3.68422382185628 9.92792832177578
3.22695119480539 1.87868218395396 13.3900415505550
0.437185961069479 1.67355606947285 12.1793492897821
1.27506807298734 5.59951932445827 1.52762409989287
3.65235939590000 6.68480559523357 3.71414213696257
1.14756396404856 8.07384876140062 0.603879144155113
3.82478405913277 9.18918473031176 4.71977871138176
4.07859325014281 8.65030078860597 2.11906709731509
1.70167142809812 8.54303837030540 3.19355671795085
3.01178828653550 6.59738419299010 6.29135978029656
0.547607805976222 6.14552247400350 5.48538205214719
1.41553946618415 5.67062507502069 8.11460459726235
3.20847188755353 6.95310601765385 10.6715612594160
0.797748232937660 8.13524173893158 7.08132203680747
3.23544492683466 9.83116981985870 11.5000496735885
4.30688531899871 9.28640914375869 8.98144481565313
1.91182927630249 8.68032369728247 9.35121649801321
3.00941432306457 6.52407434748517 13.3712806840372
0.336854089545654 6.16433591207559 12.7944810511839
5.83469069030917 0.589425627094887 1.47991334694059
7.95603532234949 2.09750320829443 3.94521917382436
5.79833104857131 3.02147664397591 0.300400583534501
8.50688684638916 4.48261173689695 4.69580175000224
0.546178114117640 3.56754466024958 3.12673900957744
7.76970311313261 3.97771520368602 1.74312527660644
7.76173527199157 1.55969343687853 6.65837269105197
5.30135921980444 1.05656124837908 6.03389633844034
5.90137524447408 1.30250727746710 8.70500011696582
7.78261328956232 1.83555989572488 10.8327412853563
6.01241169246342 3.43377425301433 7.34015864915349
8.65127567322565 4.57278823536562 11.2593004568673
9.14478207020708 3.97087670247713 8.57207369326228
6.64092452291016 4.04677740229393 9.69780662308979
7.81022279388974 1.14861650107514 13.5389738110813
5.44536053423976 0.736223873332728 12.5228185803779
5.63095800862473 5.52993585025490 1.07615043337899
8.21023560640546 6.98660080387342 3.93899013789544
6.02377811577490 8.25138335227980 0.439414148310557
8.33326838792209 9.55391312917410 4.95032644131653
9.02036888429537 8.89140997739847 2.51689924875900
6.44046477334076 8.60129371311126 3.10596978753223
7.98527358649214 6.18505129814854 6.55865275445506
5.38676348724441 5.82534789573323 5.64432833332872
5.95155747343053 6.06756055843941 8.14201617519852
8.60096529056589 7.09333164973016 10.8119090804061
5.99906270408461 8.17168888412933 6.40793175922588
8.87441459507601 9.54703585489252 11.5622820638843
8.93031828922132 8.86157073553261 9.02545879217881
6.54794709880353 9.05016438176361 10.4282507421635
7.57511616339982 6.27486292477022 13.2846070011011
5.28506515930676 6.50427807721570 12.3598063535578
6.84052472616318 8.99117340685272 8.04839501702263
6.53998092221982 8.83418206004946 6.66683481767704
9.17218456333517 1.96009286043973 1.80987930347950
7.69389849020824 3.95186787608216 4.88988293362352
2.51611249271776 1.16008235701891 9.35799997778044
2.56155264075782 6.79379847836733 9.94244907401626
0.350602134321985 1.16221367951757 2.34471520963786
1.65407658420816 9.87934952497393 13.3247684960749
6.38153492548332 3.71655772536934 12.0832079601048
8.38651353541853 4.64084135146809 8.64560918564480
==================================================
Total energy (eV)
--------------------------------------------------
-776.715731070024
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.832179935682473 6.909486328390264E-002 -0.546104497023554
1.01505810584100 -1.119410562055495E-002 0.806507314384944
-0.846140420541764 -5.733561170724655E-002 -0.180313869730322
-1.83094706201003 4.241379091424680E-002 -0.783930709681301
0.766741080532820 1.69139148035605 1.18986332663356
1.81058375905995 0.448263721737581 -0.720796720343916
-1.00266767517741 1.24712870541635 0.589232008184787
-1.03860911712304 -9.979379415535668E-002 1.70859963887585
-2.64398758550113 0.984031314515053 2.50560127412595
0.465160121172256 0.789324208973899 0.940098595008976
-0.703865268995329 2.07910474501986 0.249371366330004
-0.756999577693435 -1.15276742761570 0.116703001233504
-0.343002798345074 2.18687237411599 -0.537055323172261
0.625244134304660 -0.568066944438805 -0.919597036149480
-0.704800316376288 -2.91786323939107 -1.60996232475022
1.36683938274673 -1.27482210033006 6.500211817394212E-002
-0.161320289457045 -0.906733696494288 -0.162782289262946
-0.728491635766532 1.00675961657704 1.61453094161802
-0.367326658524842 0.849522456966358 -0.280090885831554
-1.10781983696803 1.71094838605387 0.962742591954625
1.44580080467805 -2.52811460470473 -1.33488756202014
-0.252002421803818 -0.657962846655023 0.188474670527601
2.47103629226577 1.45421864636035 -0.832918490181858
-0.882246311995811 0.961319469284050 -1.46590849991054
1.85816154939827 -2.88103276962926 0.471355193183619
-0.270221970588233 -1.27111895683081 1.80031938124996
0.608061347810183 0.639032974920160 2.36814252485744
-0.895346958561405 1.06318282696298 -0.653110196061454
-0.145592050824025 -5.81555622263077 1.98178417039228
-8.200550275732721E-002 2.02163000475191 -0.599986366909651
3.754254438979614E-002 1.10178712943981 -7.215558451086941E-002
0.912566209832669 -2.01149458028195 0.544866718108795
-1.44995476758317 -0.284401712102452 2.51324845920560
-0.910765550471306 -0.475161506916251 -0.696051706216161
0.579685347384026 -0.333038196305709 -0.329134570359403
-1.26724454823719 0.240625224352906 -0.270460914861351
2.66714227204076 0.474053046601458 -1.10958148819249
2.16108545657587 -0.305342580434619 1.52402957865251
1.26205209412838 0.327177226950726 -1.06347346093320
-2.119873501249503E-002 -4.583400806401848E-002 -0.822252020789465
-0.193333815949319 1.52925419018250 -0.457435719095404
9.654968716643446E-002 -4.071890276956527E-002 1.42268384100390
0.728003725216084 -2.12874182777481 -1.83249711390322
0.486817633844108 -2.21262887045116 -1.00309002420950
-0.352494762019195 0.608198807719711 0.911676128043287
-2.098519876260108E-002 0.197008711263300 -0.410102614935053
-1.91363008495961 -0.106237468688752 -0.213466104759934
0.596595264411717 0.369752773308234 1.72983173388305
0.482385347770088 -0.484825138340459 -1.36540466874294
-0.402396191852132 0.719518794076058 0.207097118516108
0.100808492891918 -1.55449985104157 -0.539967808524772
-0.255972088738238 0.403457004543688 0.364047230985831
-0.907117325055979 0.161447101263420 -0.579328608624694
1.69400664776863 -0.536335454038613 1.19838723077654
-0.627432753293568 -0.478099729280513 -0.351967181068318
1.30256531167244 -0.247848588949892 -3.927416550135197E-003
-0.441547992081105 -1.05187363090660 0.646014393844167
-0.150196139891918 1.28043918154732 -0.963274379892103
0.852273491815998 -0.922712340159265 0.599450022158739
-0.493504373099722 -0.420601732960541 -1.45283207380665
-0.464285683939686 -0.144628363221737 0.651909301133052
-0.646713813301095 0.302401743949450 0.770109184051461
-0.128779285489585 0.130662251260321 0.306710313025413
1.06113373803737 -0.646827785310806 -0.222304984301455
0.281009375492677 2.47192532317688 -0.983402465344583
0.555510628270820 0.624889980294642 -0.960838359644027
0.226741117496840 -1.03470704247404 0.590359864032359
-1.00563426213831 -1.18440913404563 -0.603150446247152
-1.56847331066964 -0.182695885279120 -0.806660037227856
0.565684879958360 -1.11092634962672 2.06047478011232
-1.28394492002993 0.118533459097293 -0.567966183686200
-0.399358724145841 0.340264554826611 1.10022006218408
0.614878138694343 -0.986409243118459 -0.200218603213274
0.578379798033149 1.97867275733207 1.23686613363256
-0.452452094531322 1.83406226398729 -1.11007793991317
-0.722569836647859 -1.26355717271662 0.884579889432373
-1.29627819503950 1.07290213385049 0.188781688185972
-9.701504749524631E-002 -7.655087613551379E-003 0.742712018279916
0.739399599288279 0.609896364088493 -1.29450925862830
-0.687914021459461 1.57813354472563 0.564660746880338
0.287915343022622 0.475610419991812 0.301192192382817
-7.580913979011983E-002 -0.426251146101250 0.491895152881779
0.484758481584202 -1.13879745526879 -0.960225026181816
-0.751056664610903 -1.40837575520345 -0.821225462005884
0.612155854134331 0.537242229034232 -1.52321899492110
0.914769384236940 0.105562521606900 0.392007374028413
-1.65338614972146 1.41174176601413 -0.811440322804962
1.43689238959383 0.840848439753972 -0.264935660311239
-0.428708495328429 -1.01754257150292 -0.173183536954634
-1.35504443251345 0.168818353159903 0.675745419307567
-3.27253572390927 -1.06009718511232 -2.77085554572090
2.807260627165485E-002 0.420792866205614 1.00161363538721
-0.786969235970941 -6.083659698563772E-002 0.367329584390384
0.769067792998013 -0.339890906147361 -0.299810908056310
0.815502639571763 -6.926016084632258E-002 -0.648290204577727
-1.44933424506197 0.272967980461454 -2.00820983363672
-0.359613031836859 0.416872705116105 0.755356322104467
2.83153937600493 3.96777318690569 1.09418731556721
-0.539173237244302 -0.654459730783734 -0.264506155525090
0.543020225420368 0.880693864093978 0.179287515432177
-0.214055669422589 0.337068208123885 -0.175855090479948
0.539657751144099 7.331323833245788E-002 0.873829903433603
1.89384330435067 -1.05085751163228 -2.84423405040563
0.176597565070519 1.36515803025110 5.080587944839117E-002
0.508890807676016 -0.354630337104254 -5.137042189323364E-002
1.77802728620295 -1.05943887002116 1.778007933982769E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.921230759366998 -16.8402710662920 -17.8667761922305
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
9.98725639065725 5.38411427929435 1.99967329976115
**************************************************
Configuration num. 50
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.247655685868427
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.70791516085363 0.103388752255878 -2.639256570127538E-002
-4.093286349630149E-013 9.91686484368242 -1.208998244794812E-002
-3.073111258403972E-015 -1.103634851641558E-014 13.7281608337767
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.60843133851145 1.58467094264190 13.5837706230014
3.83736404326361 0.813087398548859 5.41136761518926
1.41667032394610 3.90863809442137 1.76758594875536
3.85806757109033 3.30276823160104 3.46445175767296
1.27794341923451 1.60856236245530 6.87284503813737
4.00725749254020 1.32165754698307 11.9542434280435
1.00794733602478 4.15289254777446 8.55698235174770
3.29113469563622 3.76190060830538 10.2433198118851
1.41207871114486 6.53670260114684 0.125654963589058
3.84811146055915 5.88517353415247 5.19017951497464
0.791691665076050 8.82934275032308 1.90495771041155
3.24930850396050 8.28032383820420 3.47505319814944
1.48497455120544 6.64175047283040 6.79209334537555
3.68601729238876 6.22735692987036 11.9291561836741
0.578817317285703 9.00420710488864 8.37496462626902
2.93091736006584 9.83129566464300 9.83642902919386
6.18174768890322 1.41175135946565 2.580435769533905E-002
8.50618116654656 1.22468484846070 5.22112166433090
6.04678223056021 4.03066120457550 1.54213123432538
8.71427141184861 3.03948356125096 2.75508229670107
6.21918303126726 1.84118598986546 7.22349303496135
8.63931680060070 1.15865097496601 12.0717547110460
5.65934080803944 4.48431762808048 8.47919456799559
7.34160797375369 3.49506390851671 11.0611630187173
6.15149738894587 6.61907760829104 13.6469955005077
8.83578155908615 6.03077732758014 5.14411927477160
5.57520101912624 8.98857930691931 1.68506132115370
7.91801309958408 8.54277514521960 3.61671964837464
6.34714822350947 6.58153771516499 6.67999536079006
8.65650398682244 6.03906853916223 12.0157586338358
5.89122983266755 9.64617531306707 9.04829304229861
8.15451042915304 8.60437219429555 10.4939453317043
1.13006715356732 0.580119248287237 1.64844082609087
3.67830167891000 1.79083459170148 4.14701530393004
0.964904572243516 2.98998448672048 0.552902657111613
3.60584402797413 4.26991790554865 4.84350177446922
5.37274968260372 3.49123753134359 2.90128360344533
2.91986891609650 3.62850616862115 2.26058408382547
2.69705542365993 0.925227808529114 6.48930659073479
0.359633925464091 1.56445438819928 5.46019760829034
0.563335389726681 0.694036635635729 7.98314976422627
3.96148360024379 2.34671798471261 10.7226058174112
1.26215583930665 3.07101069405901 7.36262901171195
3.37392177705981 4.65041596277345 11.5739584841750
4.06624155575181 4.24051474361195 8.82188216036591
1.73571584849211 3.62482046999811 9.90207186140822
3.17174467112791 2.03424108852781 13.2566686381954
0.386199229648787 1.66322454647040 12.3376001805050
1.34097425229144 5.54815985997066 1.47404413725270
3.66183057669123 6.74871283536820 3.83451579469667
1.20623745160229 8.08852864078682 0.490831137024460
3.77832311565768 9.18350500781210 4.75939287382643
3.96786539313798 8.69607861925735 2.09761109054179
1.65097276489396 8.34030031492344 3.23970096450557
2.98995587526732 6.57180127337231 6.30778012015850
0.712824626665013 6.05226094251279 5.43804150186528
1.35375609808071 5.64534407353515 8.09827464658840
3.28273058627180 6.77957378718210 10.4982767785865
0.921650900024878 8.10210190812128 7.11646778579317
3.28650052710234 9.81419284854731 11.4304201757220
4.29142239957609 9.40883561790189 9.08503459063196
1.76085913967281 8.74355963704523 9.43682810091228
3.00910247066930 6.41092505177106 13.4051923992666
0.423076520937975 6.08713823954052 12.6867848199148
5.96132365739351 0.603387108271787 1.40660722759007
7.94581245043987 2.10674696964506 3.97206305786729
5.70212391244200 2.98607304393688 0.319480750021156
8.54427611298495 4.47847112167620 4.61899997393494
0.484982490443792 3.58613765984183 3.09082933600664
7.77354173988623 3.96268719697186 1.77805357133005
7.68270343248282 1.60305576763103 6.60803060374220
5.20271513568872 1.00350165382458 6.20162512999996
5.82569967323016 1.35764204592666 8.81406057428580
7.71296105266035 1.89412033946659 10.8787601839281
5.95245071750784 3.46280443016821 7.30067868446717
8.52119533626668 4.57989648198503 11.4323515106438
9.17099376361122 4.05424625717916 8.67870156252144
6.73957248219674 4.07042323986559 9.64112626200542
7.79171765646428 1.23881413160857 13.4904166820140
5.39405091264963 0.781744371306675 12.4419009589042
5.67281542432074 5.61151970203743 1.10704712752439
8.14430442842166 6.92447494660429 3.96116024943641
5.92498798619473 8.18862039420735 0.312845772641853
8.22958319483028 9.49868887256372 4.86571525190053
9.00116591568727 8.92653933921652 2.43690005253129
6.50587784979234 8.60603259568809 3.01032341833499
7.89310945234350 6.25327225721956 6.47111989880438
5.46601779576857 5.83182743239274 5.55243277881321
5.89389268183840 6.17790344685448 8.18033981629113
8.46840808838438 7.04923014070826 10.8754096277029
6.06963280080647 8.21936789921436 6.33158161066739
8.90196438603474 9.53866956381611 11.5741489256526
8.85746127134304 8.75094773754032 9.02204058547722
6.62383666353564 9.07403329799974 10.4056890394526
7.74305604409811 6.36370409558697 13.3278187398495
5.25882102978348 6.53352305859771 12.2527461052664
6.86593602309121 9.24563803632778 7.99852586438518
6.61977583294008 8.95344520133330 6.71399143364355
9.27001829998405 2.05525563735344 1.85348915717254
7.75096131046380 4.03405944320941 5.04181586178947
2.50035288990283 1.25550200810624 9.62289729784839
2.38426692009903 6.64148386135006 10.1619608792016
0.339482770471248 1.19477753914769 2.10853954428333
1.88868592445222 0.210493434413898 13.5469500653881
6.48856483241806 3.80186410176886 12.2234481040081
8.51681556529365 4.71429432273788 8.86727022926269
==================================================
Total energy (eV)
--------------------------------------------------
-777.340993119691
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.43369199463415 0.365791103674101 -1.02680673842059
0.391283652996932 -2.13651577407861 -2.02739338952702
-0.338121721744508 2.08206101543985 1.07759175655009
0.499966323947749 -0.372910759883638 4.01280418771562
-0.808573775189567 -1.82746048911140 -2.28639145113120
-3.98202658261873 -0.166172564228012 1.20842067574906
1.790570478546621E-002 -1.42940781727041 -0.804512951156851
1.66740787366028 -0.127010171195864 0.188361951278358
1.62421448179366 -1.78300823527270 0.965326512663607
2.37343654680487 -2.10826467445391 -2.49604594556232
1.09039851653538 1.47123180577593 0.462009853351505
0.873955127849795 0.161795951278624 1.73776137903666
-0.921600088575663 -1.54399625620042 -0.412604313717099
0.721143390441879 -1.83184550339699 1.40147305882574
-0.639544814507638 1.94759009812041 1.09209875052901
-0.140146653757908 -1.05588723240175 0.470132248615116
0.549490390495017 0.736198576073901 4.553022880144619E-002
-4.406598625289507E-002 -0.634838591879159 -0.110395367068975
2.26625134854117 0.600726009126718 -0.605387624927222
-0.547208691786396 0.185010669928310 1.76842508515251
-1.90942142954695 -5.757985682001846E-002 0.901055428599847
0.352086279960731 -5.968163190768561E-002 7.472499150795503E-002
-0.259645954949496 1.53208096566277 1.70833942322216
-0.401094457768716 0.963589173330844 -0.568176947578607
-0.196263104622655 0.336664596651771 -1.10110553211301
-1.73118603669930 -0.861571042052923 -1.10302021752492
-0.715988747977838 -0.926167192939578 1.42684031460547
2.98060278879261 -1.81792579449542 0.128512999056729
-1.00467379162393 3.29969800601818 -1.20441574757130
0.921465623201977 -1.16564284488511 3.26394372025606
-0.389677033703354 0.604765162733382 7.237691707704512E-002
1.39271487354316 -0.393034939080143 -0.265109114434554
-1.63310323682428 0.257415577658395 1.61396422373277
9.349921827419541E-002 1.49527099596884 -1.33612654226487
0.852301530035589 -0.657217219534500 -0.542776510524237
-0.290752325695865 0.397941085243219 -1.07158516436637
9.289043868918223E-002 0.394831014046239 0.265597064322942
-0.153208924829790 -0.129454604323833 -1.05738847338964
-1.51083046612820 0.667769827793634 1.36017071186620
-0.191227645487658 -0.821497830309430 0.669366963030595
-0.519301188991445 -1.69170179047787 0.547724153665329
0.725934335274153 0.577459277413550 -0.385255024383393
1.38404894197008 2.35228332920737 0.350281784586357
0.733875663723647 -0.233955446801431 0.623118023871549
-9.083466757415382E-002 4.798070854862033E-002 1.62313362997502
-0.409954068179555 0.278415388580379 -0.450553158068870
0.740571236315275 -0.122882072121764 -1.55812132226321
0.936789155706141 0.273198946867005 0.367513630274400
-0.500557299448672 -0.155632940531475 -0.972701958658176
-9.013254234681559E-002 -0.120079716585715 -0.344500570424814
-1.09741822900025 0.769196917372988 1.68926011756592
-0.536219031412304 0.694222243536566 -0.324132902515497
2.07766504415501 0.798579839894112 -1.19297165236306
-0.416935334712456 0.263969995388109 -0.899898748443334
0.447976681650468 0.620017044927971 1.60550329286168
-0.243518623777353 0.553092236135437 0.997735428714506
0.345521974347087 1.45308939637187 -0.315340115201355
-0.190774183837159 2.08095828745977 -0.990005419365991
-0.112125637598817 -0.512837850604802 -1.17652159743889
1.045661195063659E-002 0.834362248072126 0.396326916625951
0.589056127910866 -1.26339381099600 -0.702481023706554
0.380389288553161 0.182329923659088 0.593056809966159
-1.22150161089440 0.673748749306280 -0.699059043240334
0.734026856710300 -0.110598303352422 -0.497084913254673
-0.855910448244775 0.401982124330352 8.661617476483539E-002
0.345691150208604 0.534206228849235 -1.18206706795366
0.490589097737938 -0.602456057330516 0.186278634849901
-1.47459609108677 -0.462362676794741 1.02527223707499
0.300667329215450 0.327486022542835 -0.806884648650738
-2.20957403227148 -0.148095806849541 0.465713013758889
0.690527348024224 -0.437078887210005 -0.405584235767907
1.87878963515422 1.14615540802021 1.01752140211579
1.67183445967597 0.768083771225796 -1.97380727644629
1.02012060785163 0.924617909246644 0.913459464196239
0.510526610110192 -0.782975772624859 -1.87864111948488
0.246130879448005 -1.70070495952870 -0.519366973210936
-1.53230686256125 -0.560695230391915 0.129265025185147
-0.894506532066974 0.333457488101745 0.308585160842257
-0.277850552775713 0.185911312265111 -0.634651995606677
2.42306562987709 0.625142008071285 1.65098750925915
0.263012345656568 -1.60445965217578 0.412796113087824
0.824873927926580 1.26567606285328 0.350391330933418
0.221113165518871 -0.314250110345856 0.977675876441541
0.508688004544910 2.10296646866359 1.23368028933920
-0.680337704945437 -0.215248375418387 -0.596055270435340
-3.54831120879016 0.370740074839037 -1.92548014249742
1.92211282536980 -0.494742694812116 0.305835018850682
-0.782768731708872 -4.199139610581120E-003 0.220874835953780
-0.280123549376269 -2.71260134591699 0.604971383733966
-1.09065452350543 2.51231871243570 -2.54570613729094
0.352948423288892 -1.44182923763849 0.146682055996127
-0.291372696337655 -9.621147805988065E-002 0.284504581764983
6.002618308812064E-002 -3.566572794220019E-002 -0.307635362380700
-0.902882421191497 -0.193414267992919 -0.355278899371327
-1.42839645614176 2.509731133335657E-002 6.095897601205974E-002
0.496772421243835 -0.517739070615851 -2.827703778167702E-002
-0.449208947686488 -3.677445830338543E-003 0.693973864670528
-0.509534022694250 -1.17560487116320 -0.601922164336440
-1.10927315699060 -0.710289669777474 -0.361769847292451
0.915975333553487 0.775095473057123 -0.405818453173489
-0.610328686118101 0.254038571899586 -0.897759236806820
-7.343753181878811E-003 0.243329080093378 -8.437970250335987E-002
1.43873204212481 -1.30954883166746 -0.736197296574104
0.212139831064659 -1.27897254887821 -0.912779628575445
-0.425522689956359 -0.550727769405874 -0.467723816322833
-0.638402744729129 0.683071318262682 0.333421185316550
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
25.2461793093912 -19.6475600421672 0.645782016871828
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.760705179786870 3.36114398932653 -0.902821987463255
**************************************************
Configuration num. 51
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.247655685868427
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.69336335060192 0.123760863587964 -3.445599508021008E-002
-4.038299641506054E-013 9.90497285633790 -4.594002653787643E-002
-3.162927751078042E-015 -1.189992636003970E-014 13.7422582744330
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.55187219024715 1.59660746335550 13.5613740710081
3.98344195908487 0.826985250312072 5.31075791314582
1.43828904505312 3.96619277003633 1.74858054090605
3.88202673503636 3.35264787945779 3.49958209589736
1.32959354642906 1.60096076534521 6.81451759529230
3.99578077212950 1.37565829604933 11.8998748175647
0.958301465061641 4.20457823877213 8.63312860453131
3.31846279067778 3.75332477041699 10.2810037315719
1.37796091028161 6.47024689310471 9.529437944151359E-002
3.87179829182856 5.83203896613839 5.10486113841403
0.894377372079528 8.87017508075119 1.85182024696954
3.30018411223702 8.31468059192675 3.40464593562993
1.48319053637015 6.54243778864484 6.77567218577711
3.71500861680445 6.14816067702063 11.9670005936297
0.484322366755371 9.01404623245233 8.29282287092194
2.80022659411745 9.73548869554521 9.73034220960501
6.12886502039314 1.43253256956587 3.030014101344134E-002
8.53581135633988 1.17756170053012 5.24118932691245
6.07455441970197 4.07816361883191 1.53011729120826
8.64091902457112 3.06211241309496 2.85839117959231
6.24227623413474 1.94865294607904 7.28511405953141
8.65195608259334 1.16878402282232 12.0967987579591
5.63554284743763 4.53301505202769 8.49987415609620
7.27875276812228 3.54836144286897 10.9883414778426
6.14675260089783 6.50977971294650 13.6170127466295
8.81273242390492 5.94532008382510 5.13045413137421
5.55177926863912 8.94038935206304 1.61433628439608
7.95044556542688 8.42638431416023 3.49885664529316
6.33235955510661 6.63763167081464 6.70337838736670
8.69006508756666 5.98091146763206 12.0852029178761
5.90712813809947 9.74843161064646 9.04985243241420
8.10624730380433 8.54903566981686 10.4631755025389
1.15942292724481 0.581881460570699 1.77454596779370
3.57794723600144 1.81358595394310 4.01910453121987
0.893803717682833 2.97428003521646 0.588288415899819
3.47206179361527 4.28618882027706 4.75094973104545
5.36859953253979 3.46014148105634 2.91223760892784
2.92003275381480 3.70713369042529 2.19074037110895
2.84012483069442 1.11902648598640 6.63910423889340
0.441386009658641 1.47175393374530 5.40860292661142
0.481427043647680 0.646278628988687 7.89031233348019
4.10572172530336 2.33725670337574 10.5143776277106
1.26605105315635 3.19640369156011 7.31676197454881
3.38439755639310 4.62049495965886 11.6303075687096
4.11768448216035 4.35699596971091 8.99485314763588
1.62978099362821 3.60312869159308 10.0068739914266
3.21886486618057 2.14893081112871 13.0294998577885
0.482567191386625 1.61414013324687 12.3065834287183
1.33997955155264 5.48279467304769 1.35550931842644
3.64423572609832 6.78523104781952 3.83999500037823
1.14521759597492 8.06865678116857 0.427451773110949
3.76618055616325 9.21431650508218 4.72009981062315
3.99335473375650 8.86360222952334 2.00074109208968
1.67617374919498 8.31351998068310 3.14271871051017
3.09838480142920 6.56564160478652 6.43572596818673
0.656141078362531 6.13969526276845 5.41519334030342
1.35792568591396 5.71126087847830 8.30136127980020
3.24975409611937 6.93278628747917 10.5878272192426
1.03772373795138 8.11874577951940 7.05990794578986
3.32186905658701 9.93150243488342 11.2786127398925
4.28226138885155 9.35617126213686 9.15651527149726
1.55626891741254 8.70069887355683 9.48923426198314
2.89430970016013 6.34373075806459 13.2934878228067
0.584702314342340 6.02798931864070 12.5125307048733
5.99182276072957 0.647216414469475 1.40331306606737
7.97652656896740 2.13528005436725 4.07071863215180
5.71300981573270 2.99237521050246 0.301119243570543
8.49717163112783 4.51763663166280 4.53928797340582
0.467027524811125 3.65736778840757 2.95390479939979
7.59778645467140 3.92330323393113 1.93133027690893
7.63905859098297 1.59655182239724 6.50663849398648
5.19669760524627 1.12807403699734 6.26243342525778
5.97634960527138 1.53681764903313 8.81250804647945
7.89367352735121 2.03857140237442 10.9280590326970
5.82657127973040 3.51145608295880 7.18761368252151
8.52388002977561 4.43808239392873 11.6431458831196
9.07155529382381 4.17071168980862 8.80776128135255
6.75690334198992 4.10524636263968 9.62649682833237
7.70540839876895 1.25606122207816 13.3963858384323
5.40837300013024 0.776560296487643 12.5095053887107
5.62805212027269 5.54171837673009 1.16023533810900
8.33609252975023 6.95931389865340 4.04981538784083
5.90570941593428 8.06308073713592 0.302820261506251
8.19196921082440 9.55109554904393 4.90786242173257
8.97919897754101 8.74679311660891 2.24259181843102
6.39645790464920 8.53994048489282 2.93369331255977
7.97673544697454 6.21833035169511 6.56899626116346
5.40521189857843 5.90040833264864 5.57441193279657
5.83032683471771 6.09796015688645 8.20904037424535
8.30937130955722 6.95099872410602 10.7313469843125
6.13810220587799 8.08234732768283 6.16198093797789
8.85147417220710 9.42980001483643 11.6742613488315
8.74458575774920 8.75561485996039 8.96811864451164
6.52007686665258 9.11802247486597 10.4022092275848
7.73401101975020 6.27045230583417 13.3342429759000
5.28002095730166 6.42518866724542 12.1905923740752
6.75772793551979 9.28279783404136 8.06902193936798
6.82498549618277 8.62835092074897 6.59216645769888
8.89451673350555 1.95516437619818 1.88412242779423
7.53619806572081 4.44599751077264 4.51732912153820
2.24148196900959 1.07579920909781 9.34654643067306
2.62844224889829 6.44742119981689 10.0153020922291
0.598591111690432 1.23230735240831 2.16998302087837
1.92977339899793 0.162216572475177 13.5566872831790
5.94347799229040 3.43212825135996 11.5962577214544
9.00180501671694 5.00523591655816 9.47020788636066
==================================================
Total energy (eV)
--------------------------------------------------
-775.785494864449
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.79143556753402 0.991533781515932 -1.48818253972867
-3.39046153231556 0.906830208961872 1.30971798950404
-0.580380778750048 -1.41572538558018 -0.530475336130815
-1.56397556512652 -1.35400303086916 -1.11893541334308
-1.24825966537566 1.10720424094690 0.262718159331058
0.349801063377900 -0.877495669089881 -1.83784513646655
0.544103028973593 -3.89072824735342 -1.30146334163900
-0.974340943158099 -1.20753195380654 0.123808659837501
1.61157063410670 0.849765435333667 -0.667630663123391
-0.266533535915716 0.777490608696772 1.97339572276529
-2.51509872359964 -0.583409510011307 -6.100725531969226E-002
0.157718219670718 0.344705892934433 1.04198842714608
0.959472693685885 1.18448231804446 1.68189296756094
-0.828432237608390 0.220611581458107 -2.44544879427295
0.102083060242732 -0.596497419609178 1.15954654815227
1.42628431759887 -0.168012679752666 1.19800831432070
1.52466130896404 1.09200489762221 -0.200269750660969
0.364241665616720 1.37111792086446 7.170470491440235E-003
-1.13925649019423 -4.05440884413257 0.334287637221128
1.00909273654430 -1.10833388020105 -0.337863583305673
-0.326894739305093 -0.330558102704779 -2.59249619940553
0.669611997638995 -0.750153915082858 -0.916022545244796
0.976013213734539 -1.70904893239100 0.574106079001213
0.127406894069018 -1.23891995487212 1.20463181526119
-1.18054254235413 0.623624322008983 -0.342034878181369
-0.517608290638967 1.57622262225759 3.10570572386239
1.41940378609073 2.25470537454494 -0.399671047995464
0.667496405994376 2.16963400264798 0.978425794984611
0.735123093576535 -3.70739208404683 0.521768605151414
0.928921151474740 0.508597642461085 -2.00452293983278
-3.80468464910681 1.44476355724599 1.26189234335871
2.127224456738555E-002 1.18113310558266 0.731106929208037
1.40266934749436 -0.987997392052261 -0.844150002754515
0.938891285795307 -0.196358573531967 0.769683171928209
1.63062739464735 -1.35503566791253 -1.00542408996628
0.136053342129287 1.15563166656414 0.494852558325411
0.368399976208235 1.07390505352499 -0.142181822652175
2.47507842624147 -0.775576893735193 1.35781710558280
0.629100242155553 -0.594777475236969 -2.05677728993563
-0.262694283449430 -0.491857124810762 0.557229105845502
1.675519033517758E-002 0.741595060665845 -0.627275159088065
-0.369318951483540 -0.248473741737896 1.45007580965052
0.214917349309355 -0.383771109298943 0.353943255881333
0.468661864421432 -1.22556776198407 -0.284465350147365
-1.06187850361497 0.234667793489782 0.281981371976118
2.53479428456219 0.731405576459949 -0.535436221148146
-3.35061335933901 0.293147897560708 1.96657211576556
-0.832995611257336 -0.327432357450045 5.243367383933396E-002
-1.06657773460741 2.29495269892832 -0.403892650991872
-2.176308902160761E-004 0.346453964336190 -1.33800790458513
-0.360758744335759 -5.791637786176814E-002 1.46573335031847
-0.136969958718823 1.165630959570251E-002 -0.808060560199371
-0.995051756276931 -0.738534047738629 0.918350399775905
1.26410492297563 -4.811067550811028E-003 0.247488282321552
-0.780435549733912 -1.48935415543562 -1.26933171722700
1.55140842795911 -0.891457850466954 1.20756819793327
0.411968407560474 2.13906028719264 -2.41662179347933
0.429972679905013 0.272161485275084 0.738019215958276
-0.525182913269875 -1.30338437411051 -0.472201046235792
-1.43813082646222 -0.437032049396703 0.691708980958986
1.62106350094062 -3.383002838767310E-002 -1.97782158760422
0.593408940391344 0.191641813340741 0.218497823313282
0.280641870293718 1.25192738396496 1.69197661771470
-2.09353450827068 5.474128088097588E-002 -0.235413745402689
-1.29955879401901 -2.49141729143351 1.23777909227227
-1.446963617097145E-002 0.973951539515776 -1.49712499167652
0.507840919427780 1.07341001479508 0.789145065999448
-0.619032511966391 -1.90773541250761 -0.433538739678757
-1.92668744370253 -0.590830692565483 1.75592067425403
1.52351977588252 0.783657945685774 0.636357374616118
-0.185442223431661 0.455183171668776 2.05405637095107
1.88752681623185 0.203027254199701 3.087242802395975E-002
0.573514380206822 -2.18336535587161 0.441410482944481
0.597520160505846 -0.572976827782809 -0.134302605394439
0.335602928803322 1.33838165819131 0.595143249945254
-0.912754436416875 -3.254071513805379E-002 -0.336996664616328
-0.599174361547838 2.99887273561115 1.94766202036550
-1.41816058966625 1.42991200006436 -2.56286875989176
0.812886395452568 0.337183200904849 0.554724384346104
-1.13132184591537 0.697415742913333 -0.670500402622962
0.151242433476518 2.18959713845687 -1.78625643485812
-1.47841646479845 2.11032980907573 -2.04785234697756
0.134315383890983 -0.187175993893228 0.548481181525096
-0.198690470354227 -3.09356687577210 -2.81839331962943
6.146433424950996E-002 0.328127718639726 0.340742138229245
1.53450786153083 -0.709846436827050 1.11763775408999
-0.802798434668286 -0.209898736908306 -0.866472814299777
0.799661952967274 -1.16388195392860 -0.254368147572965
0.841004390907428 1.51384993059539 -1.82414373896469
0.154925668275973 -0.937999937805395 1.79017614638476
0.294123125152940 2.79255759367333 0.287452874604365
-0.854442513552038 0.444727966808213 -0.998998193405740
0.266750827424290 0.141536871789066 -0.617116476530713
1.92516673593391 -0.859790227482442 0.466196978778301
-0.971074397882140 0.329512323637740 0.933396641205939
1.77341832674188 -0.357770887755558 1.57673252057639
0.625883067126545 -0.778792403840289 -1.62672140379486
-0.147004300071279 0.845125171670275 -0.434650189071747
-3.138110358633073E-002 5.239766106788139E-002 0.282390688303146
-1.00636837432565 -0.440363435121544 0.322600776945423
5.887560752680764E-002 0.669486879826465 -0.356269613186500
-2.665696346410720E-002 0.325801893878412 3.127873945036139E-002
-1.68457621937247 1.07927886100804 1.14310266342530
0.119797602314416 0.423262618812278 -0.212432597470677
0.504372355820173 0.318439339293226 1.06148084651967
-0.921975509926495 -2.20395393625112 -1.71960420798527
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
2.46528950018230 -3.06115588248475 -10.0852841605844
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.65288685706140 -6.14538199992026 0.498963557006414
**************************************************
Configuration num. 52
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.247655685868427
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.69553322825078 0.140250812313797 -3.680818228346169E-002
-4.036976135714844E-013 9.88564220948998 -8.136368820869476E-002
-3.319416545499824E-015 -1.306846343614762E-014 13.7623608235823
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.58658342185490 1.65718083801279 13.4640848189529
3.91130713198507 0.823107159632485 5.35209815409787
1.46956946001094 4.01922382237056 1.68404325484740
3.85608103892174 3.35420103045296 3.53447605166129
1.34274155906396 1.60647388651500 6.79584557217671
3.95996318143541 1.34681332345145 11.8721657038487
0.863269074751175 4.11293756266708 8.58841959330975
3.23784732690605 3.63630786193238 10.3017605110139
1.37769165355387 6.43608437121209 13.6884978253826
3.90421282936407 5.92348942390525 5.15658196042272
0.767498285277208 8.86535372768105 1.78232153944535
3.33437823850374 8.34180124176959 3.42202260275966
1.46314491637502 6.55211537128350 6.86416239412870
3.64446659609896 6.12989697775116 11.9120884375151
0.459017081739210 8.90733286950190 8.28527431242949
2.88142599232170 9.58986482805926 9.74570693654338
6.15840989393869 1.43324340150638 2.317777001494313E-002
8.51375680889601 1.16230753401767 5.25080033924547
6.00460177835690 3.90294055224419 1.59378101371865
8.68162198944404 3.01880398759868 2.90510015666048
6.20253563930699 1.99892854253332 7.20446030355636
8.70420347637233 1.12714508708164 12.1305553772786
5.56503510367250 4.52719983935881 8.58808749187116
7.21357737170590 3.48725323516473 10.9736884734562
6.07116623677667 6.46235344933153 13.5930209781202
8.77594358514133 5.97482194809047 5.22567447421340
5.57167108030512 8.88378076274386 1.66582180636670
8.03616887096412 8.42425371206782 3.51255938740989
6.39696095395158 6.58098282873921 6.68605448291886
8.64412223437330 5.96085665673083 12.0206789004683
5.88156031661764 9.80431707473682 9.00264379821247
8.13978535134253 8.55739813957050 10.4277304856478
1.09113400464331 0.614323227464801 1.76163628558265
3.72699719305048 1.85924499148072 4.14185549406066
0.959580001111061 2.91323157083036 0.578245386170715
3.49289949797704 4.37764050161806 4.73278902086821
5.28615845213556 3.60378960351583 2.99228844377426
2.96037478677280 3.65741973934005 2.25919550764716
2.86166554194237 1.04968139046115 6.56399690670000
0.438213127159678 1.49426185849608 5.40675336963403
0.512236508294669 0.627052752913252 7.83849660340009
4.18229755718005 2.28648384741296 10.5730661343141
1.33559595940942 3.13393117459222 7.38057901176040
3.54928967273557 4.43907025686563 11.7069397965771
4.09778710350057 4.50556429720585 9.17644389182950
1.70146788963877 3.52870310348377 9.97727882738291
2.97895140877713 2.21364544624544 12.9639719161370
0.497647651977734 1.59875778245595 12.1868684374661
1.29015461609424 5.58485258107636 1.30901296490210
3.67939039266659 6.81845218752782 3.78024078419779
0.993465458955391 8.01993658148228 0.428392443356140
3.81373830634729 9.23035879997501 4.71726054421146
3.95770265068026 8.84748801472557 1.99312430651827
1.74679622031080 8.35110398250393 3.05782497576962
3.04651863050823 6.39385827241319 6.43717509055151
0.613494870697487 6.13618835064321 5.52435632198115
1.28378159683465 5.81289599071183 8.31401103636871
3.15869559616155 6.98716483646859 10.6631857528410
0.970685075969428 8.11383024283503 7.00214872680955
3.19988128046204 9.83102590083316 11.3786790366008
4.34057265842368 9.26297360911081 9.04399624270021
1.48477885668857 8.70684594268938 9.57216842656538
2.95726037011767 6.44649597404726 13.3427135859990
0.473882734927533 5.96660244687311 12.4944980386062
5.88229170584144 0.513573535742963 1.33636143871517
7.96674474028228 2.12835492695188 4.15627811714809
5.66267233212231 2.93918960086089 0.313578714273414
8.35924168290371 4.52706078979737 4.49054118378844
0.387632697722251 3.56985762291865 2.87287116636001
7.53968800822828 3.92966097535620 2.08303306756087
7.67791200257923 1.59871290221893 6.57664012086334
5.25421190692556 1.14468017863277 6.23185647939980
6.08088650342862 1.50551595663892 8.81164601568906
7.98544550277006 1.94247550687515 10.9013393602578
5.81295543158080 3.57855316062588 7.30628376611788
8.36927892325348 4.38067501074269 11.6666550130089
9.03696801156213 4.36527375927216 8.88447559997914
6.75294815127001 4.34524696706396 9.64678179716978
7.75816137302093 1.26389245028113 13.4708092723340
5.34348023763958 0.924679416456613 12.5150189659979
5.62727255733533 5.50425810675206 1.05004348693553
8.40392262656850 6.98338290475260 3.98066525412504
5.87154073489606 7.95610542212610 0.391669909338130
8.18980407943648 9.42157972668068 4.78858404788088
9.03445554648648 8.61658308226277 2.23070176057758
6.52832213169637 8.48423407903790 2.89794378671453
8.01277837441091 6.28805868600580 6.60907333620842
5.49624637055359 5.76495387435268 5.58061312522755
5.83713361448220 6.09775209886769 8.06317771580957
8.40311515999016 6.93541923809622 10.7686757126995
6.06299350992980 8.08432135638618 6.16411540652104
8.77694778863729 9.47620634915811 11.6397482164906
8.65461182739587 8.68233985495348 8.82643294408002
6.59672857459135 9.13798969669650 10.3580909677973
7.67178966344759 6.18443767719623 13.3960461024561
5.26591449296177 6.28083135678515 12.2033590170988
6.26667452687974 9.46486382226286 7.59943098687425
6.62543964427872 8.75806639469458 6.69558796834139
8.75006976367713 1.75740014038383 2.01662554500169
7.43724245831601 4.42620492521718 4.41665382783210
2.38520982881754 0.939144266489465 9.23311661922006
2.64751481485307 6.50531479109408 10.0680455751140
0.373586527078108 1.12197339052043 2.21975002254118
1.98160983232172 0.221253179661459 13.6936062784612
6.11144262264343 3.53625181320629 11.9486692577857
8.51988480176228 4.95273480333267 9.22595645041564
==================================================
Total energy (eV)
--------------------------------------------------
-776.565920369820
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.51095521386452 -1.53130448636231 0.113522391750880
0.713961052554101 1.11908365993850 1.22878160072756
-0.946723701151584 -2.01269055609693 0.968982934708377
-1.97304303185655 -0.143574889895884 1.70458741029977
-0.955682962936651 -1.58630937266034 -0.192997048503981
-2.52718862262216 9.487829998950097E-002 1.43817888443152
2.16519943878724 1.26740836233464 1.14030881609102
3.43974827661062 0.596797299107857 1.76385882941903
0.703420600297774 3.27511146799974 3.04175833720696
1.15243732268939 -1.20880170794135 -1.44178624932933
2.97184342490150 -0.315511234345227 1.06427239281550
-1.32334584742267 0.469600238052410 -0.831081127262697
0.833752152760018 0.369662063807200 -0.834689281512698
2.24494896352989 -2.95211664801076 1.37190127078240
8.043219599438639E-002 2.67842160045915 0.950638811433776
0.192972264751694 0.598797504629897 1.14001722629386
1.29539958960531 -1.08530381428266 0.964251897570374
0.689846871118126 -1.21821633382936 0.981103424364926
0.403643620377593 3.18613453115780 -1.23210231727349
-3.02046606857600 -1.50483121046356 -0.838654069343553
0.908475917058170 -0.963896445926685 0.194921309222028
-0.648529680712989 1.81636658865312 -0.479638683507739
1.04692945297939 2.25287165095574 -0.868770309475255
0.679104400525725 -1.70765994705505 0.696368038575796
0.654498120081448 -9.049614337759650E-002 0.881299249099446
-0.798048931819948 0.518852773965814 -2.85322103353836
-0.264161024782283 -0.161199787643237 -0.384321260002785
-0.449634984122596 1.05612851178930 -1.22249174070988
-0.829441820035518 0.613191390478464 -2.28491565843974
-2.33190091619556 -1.62237049969964 2.11751043962430
-0.256830162944263 -1.40268867716886 -0.314627085710431
8.946653079548106E-002 -4.387109719759014E-002 3.322196309914008E-002
-0.594150831945294 -0.884207527473493 0.495988215548186
-0.201827512435997 5.986393789539161E-002 -0.506182051354410
0.881418089526620 0.767404256030724 -0.371887564042342
-0.250315252809861 0.731077044177342 0.643491327646855
2.14915713141928 1.220860439335737E-002 -0.347075416397921
-1.79189275334002 0.291153010000384 -1.44516756457374
-1.95930474201147 0.654780131390450 0.295272401786829
-0.432149488577417 -0.600073492996237 0.564566287934125
-1.194994496902160E-002 -0.935518392179374 0.564847789509178
-1.04123640757045 0.444046615603802 -0.731421136239995
-0.313716878219456 0.538830767367248 5.915685014453578E-002
-1.07692842130781 2.14285738418723 -0.733029443434441
-1.70056600703672 -0.741458191923082 7.321948167134971E-002
-1.91325750776406 0.753986525501287 -2.13106622151189
3.22193116978915 -9.781164534057370E-002 -2.07313748556964
0.272917241641705 -0.173699486584911 1.22404624359560
-0.276537423038670 -1.03391150901093 -5.556682427694208E-002
0.671626327229393 -1.12324562513759 1.30054587641221
0.499631351837636 -1.41416156613011 -1.16058060869292
-0.266427070966334 -0.906330270584740 -0.731627825938045
1.27133035616325 -0.334830540199939 0.781550158170988
-0.374839299054572 0.444410368101179 -0.151117301183751
-0.849659841294114 0.466850400363460 0.418213649494519
1.43035445278618 -1.40241413745914 0.822296745060381
-0.201672543942486 -2.36313835490749 -0.257267661925257
1.38191775061637 1.81881302296057 1.27545916680840
0.440524790209286 -1.07853829314579 -0.186761972282211
-0.110423152591617 0.175900832639104 -1.13697231870653
-0.825471338880763 -0.107929601313184 0.155571419562365
0.361835151173672 -0.294928147839959 -0.665427810354432
-0.306851613002472 0.271226291798584 -0.665492036537026
0.424026365209950 -0.319852286376450 -0.734426513345003
0.165516443153995 1.32672026056010 -0.334008450925816
-0.426376253616814 1.64851492817557 -2.57776631482874
0.270101817044558 0.587990928686125 1.15858073273863
2.63625943650167 0.750106338632771 1.52393757313745
2.48070696866834 1.51280425420827 0.317323189384972
1.05881157821912 -0.640278986467709 -2.601434040227591E-002
-0.183382356652725 0.313915629073766 1.25590465786004
-0.289572953691382 -6.712988740647055E-002 -0.925464056479985
0.166808132114457 1.03415894004704 -0.518898290386834
-1.63986912344443 1.96124451671634 -0.588205186873872
0.204534624190315 -0.860415027204276 -0.659258309367816
1.02876083924897 1.50815395269488 -0.161995784820054
4.95306659860251 -6.95181565324601 -3.97192529562921
-0.102305626901559 -1.04483824237698 1.04106900190367
0.323225505399040 0.303633480811895 -0.173504123775202
0.409833569543325 -0.430469823468787 -0.321193229217960
-0.113195553245808 -2.83395046031509 1.05379037412132
-0.100765462196165 -2.14792273334793 1.58360930887338
-4.778104778474498E-002 0.392689935293521 -0.511707780496597
0.980790834310728 2.32899141543721 0.551188514460855
-2.57541874911139 0.772800661328731 0.823472868097186
-0.160192062994593 -8.074289682522731E-003 0.707079600847540
-0.575099330913592 -0.444462226298293 0.187903055929589
-0.404607740585454 -9.242051584471676E-002 -0.825502092427454
-0.655997591848486 -1.14714965691936 2.47872349531761
-0.802318395087795 1.75149962808837 -0.680865526463545
1.37682144214878 0.606179136163139 0.895232152020679
0.211408662896604 -2.51713791041758 -1.26592363552113
0.642165859851489 0.194392928683316 0.741246121185194
6.923294717616817E-002 -0.215076139931259 -1.31989417021734
1.10388137315223 0.473391058448188 -2.04435158859395
-0.370457458259755 0.453361679642209 -0.548253558050740
0.335066277183845 -0.193253450691187 1.55458302986637
-0.930786708326629 -0.920473383865338 -1.23730506773022
7.456605562287899E-002 0.788442081013550 0.306870936227857
-2.78257710173397 -0.151994934323725 7.584497880873023E-002
0.315580110462416 0.395641003752636 -1.126896648152118E-002
-1.88545836582708 -1.23942616205986 -2.45348954960900
-0.189856704292669 0.167759173083531 -0.107109506235301
-0.216964244272042 0.658356161431607 -0.508176024970912
-4.950852172291126E-002 -0.347968504590055 -0.429230418339080
-5.23634326963075 6.22540544371160 3.30650946366993
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
33.5004919654985 -16.4351686040829 5.02678206142951
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.61258305560298 6.27301965684739 -10.1259544896765
**************************************************
Configuration num. 53
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.247655685868427
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.70465887493543 0.167352707586081 -4.252537654291124E-002
-3.955117207342686E-013 9.85604773787709 -0.126297212596351
-3.420645542756406E-015 -1.241809876001313E-014 13.7813405139308
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.57876294502104 1.66018462301741 13.4308119385213
3.86503267650274 0.826761546919241 5.34225039347935
1.41287861772843 3.97744888462015 1.70821068070692
3.68731592620233 3.32693762644871 3.51353997840687
1.26068731568604 1.56082056798191 6.79849743864499
4.00291119326961 1.21581785828062 11.9745110614937
0.851507107327105 4.04928267253961 8.54705274403796
3.29775948716966 3.65395017645420 10.3112560139236
1.41152529157290 6.50132860053530 -7.735280299964497E-003
4.00726365842122 5.85282985473473 5.12599231605640
0.790948315749326 8.82130555990976 1.80729849456292
3.28834628886649 8.31743024989230 3.36718992888526
1.52177331044981 6.53738999684716 6.79997270884517
3.70470651486615 6.00967034793060 11.9172356998440
0.512673673013645 8.97999088150157 8.31228482780125
2.94244972598102 9.59773561630518 9.76338766949910
6.31089163539603 1.39742605164099 6.476371981819781E-002
8.60045523010747 1.24156634375128 5.27565665257993
6.03772360111617 3.97156005231896 1.65176558015454
8.60818636784300 2.97219791951046 2.84988975799059
6.25460576618058 1.96875850706071 7.23928825227514
8.68562613117315 1.22193231551944 12.0677215821496
5.60604817888950 4.62670350679675 8.66820580459761
7.20929016512263 3.39716701349370 10.9880510464100
6.13426446414482 6.41509303437394 13.6099494628216
8.81846012781887 6.03337426718951 5.16793732111328
5.56772142116623 8.89253320360183 1.65032845961645
8.04453024387195 8.47452416612682 3.49655401224243
6.38034309324673 6.59248824806044 6.61502810688168
8.66266393055966 5.99762137703480 11.9737432971297
5.90859614508749 9.65686211368919 8.98280084749261
8.17055306925579 8.52399422581042 10.3716412408252
1.01323872401522 0.603102680123591 1.81806831835940
3.76653302324858 1.88546607174019 4.14262434442372
1.03869454670368 2.99966296288049 0.500730451160534
3.48297815421310 4.42126025327237 4.81587518653848
5.24693197085949 3.67434250266915 3.08979629239776
2.88940567493059 3.64964509912114 2.23173701932096
2.77626694971546 1.02013089148102 6.53644984695359
0.409538419052438 1.61287173927784 5.42297013556083
0.700110855457015 0.690557904723459 7.98471151406072
4.13089267796957 2.19204073694202 10.5410118704949
1.36940682569526 3.11718068151944 7.25624458660997
3.50741392972010 4.44896276624762 11.6543473904212
4.06118720839472 4.55737486971269 9.17415463424901
1.76731721379732 3.54334628591647 9.76777504012894
3.02311267157117 2.14544360048185 12.8603765249283
0.520000723686900 1.40627064308423 12.1911189893114
1.26329957902240 5.53828979166712 1.23312257930386
3.82051683401673 6.76536811453065 3.78168678289629
0.859322623946821 7.91166318718105 0.431799060234172
3.84100791209671 9.16715134885009 4.58142717468577
3.99681454572971 8.82009007277301 1.97699518411439
1.72985577446688 8.44338589401167 2.99607941914083
3.01951384208899 6.39561898389672 6.38296723129969
0.686052979098691 6.00509931818084 5.53715812799939
1.17591409642363 5.57470944663116 8.15419252155668
3.03667194552110 6.87215588418753 10.5937617555074
0.886615779086799 8.08945320682084 7.06177523217347
3.10939125752842 9.72573765067065 11.3480218490559
4.33839700890363 9.09356412474472 9.04749104428936
1.55297680798609 8.60296076492214 9.54908968691845
3.00933655433821 6.49506682921466 13.3397156243919
0.520259164340954 5.91006735241906 12.4989303091435
5.83188025682926 0.539352495404208 1.36719877003286
8.01035116255149 2.27638498842615 4.11783199219640
5.70463093594924 2.89996120639839 0.396982440345504
8.31047302708638 4.56919424973380 4.60798910638080
0.395602745528606 3.46862398357016 2.94417973006926
7.58060442258778 3.81062084561802 2.08416943323846
7.76559392669032 1.62134174362193 6.71770489914922
5.24316173346807 1.14739253946697 6.25748472598767
6.14811696825060 1.49805433505402 8.80203246455861
7.94323970520065 1.93091921193571 10.7625238975780
5.79974543233206 3.52391745743985 7.40558282417682
8.35384984709105 4.39466860568793 11.6668922394295
9.01509968784683 4.26101414271965 8.75354943372402
6.81711496291089 4.45167667423976 9.78727913167907
7.97048525067905 1.39816247849688 13.5164385201631
5.46456627465222 0.811417221458740 12.5446420288653
5.66704794907164 5.32261800952199 0.996951676690081
8.32539311159004 6.98123684286477 3.99246749380965
5.89589919920459 7.87080386279025 0.426197556040402
8.28942558828686 9.54653947708140 4.73466363586668
8.89644527566210 8.76373722056694 2.09872780922377
6.55796225199785 8.54833734255804 2.87690236835529
8.04385434204704 6.36817681422783 6.61880728182860
5.61619956680823 5.72878625579941 5.45307059334405
5.83434599289899 6.14643326923206 8.06205229513770
8.34111366438510 6.96933040822880 10.6994479173851
5.91152000124449 8.09007997027430 6.14491738386916
8.79200608432018 9.40937919858619 11.5820093811439
8.71192093266899 8.60389227717845 8.83575808360234
6.68543627352033 9.07239107459976 10.2990797353951
7.61748131402607 6.20152780930792 13.1822753947102
5.34603898674753 6.19297951210447 12.2085512546592
6.79898380860298 9.18117435114990 8.09760675360353
6.54978653810906 8.79503908198410 5.84637238243445
8.60068961933470 1.72820231909038 1.87297716388254
7.29623682671569 4.60471313716447 4.44539622613842
2.73056173371518 1.03429597170246 9.40930236656561
2.45737839829753 6.38332570663828 9.91696897379618
0.268929787780545 1.24515875473290 2.08822885586279
1.88021630240281 0.218838104017153 13.6679954574644
6.06092628704782 3.01783035020994 11.7448301104562
8.65204144482590 5.16897420455452 8.70102389014967
==================================================
Total energy (eV)
--------------------------------------------------
-776.313602509839
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.384305454756603 -0.794476081990144 -5.464678314469946E-002
1.49834702715638 1.595286729510071E-002 2.35407286514717
-1.88656362280162 -0.145263665017274 0.450552342393704
3.52769568582157 2.71873158645017 3.34691329335098
2.07184768043662 1.98125377566912 2.911891128437344E-003
-1.11357382287878 0.402754091583927 -2.47900917239588
2.43937650203367 -0.833369313017167 -2.05920041620877
0.885879483836027 -2.17187195496679 -1.25954293790579
0.685217822165484 -0.761504374559931 -2.81733693407399
8.173897577638117E-004 1.75108694547188 0.376119592189706
-2.86035721308109 1.31981791421416 -2.04188517614237
1.44748539102067 -2.34087830980648 -0.647552181640564
-2.29037092845514 0.155849150221719 2.35714240338747
7.091598153416621E-002 2.21035996091172 -0.655967566953556
-0.927785034024830 -0.599229249841387 2.61339379601732
-1.05673629691485 -2.37818887713289 -0.922102689619893
-0.290779084804198 0.767396066668496 5.028372463695574E-002
-3.01946934620112 2.18197415035858 0.338496853256698
-0.709235890892175 -2.96359477644256 0.774879610639407
2.45483824281676 -1.92574310416664 -0.779589908238508
-0.436419855774754 -9.423256207265694E-002 0.512996731110804
-9.324010091553160E-002 -2.75816126132367 -2.15439646703637
0.957358122662260 -0.502851954850683 -0.880788810391847
1.58694071645218 1.53731426029015 -0.519485043775841
-1.72382933085248 -0.624093461514675 0.530275215130487
-0.408461500651238 -0.958362497345312 1.49428491401684
0.828978726273265 -1.53601267290993 -0.516803899606054
0.154361842909583 0.818438695076072 -1.97524076227923
0.791881721884120 0.891422524531726 -0.280220936500919
-0.113209696964460 -1.94550913303553 -0.352224904873216
-1.51577405946833 1.51108879806221 1.15276266421637
0.606675332137245 0.742875370486832 0.319774519049707
-0.243770755459208 0.203357088791500 0.328475151042378
-0.927929350156575 -1.21687888249087 -0.207862414384488
0.250534984400500 -1.32558837416366 -1.40701405808981
-1.33225984581806 -3.69297120741307 -1.93536124412211
0.473936413773641 7.792620236626352E-002 -1.44503009704865
-1.09123999216312 0.266759052503480 -1.46442625460365
-0.524542011524685 -0.283008183846661 -0.993826133959340
0.149036589828217 -1.41837906205867 -7.053644292767347E-002
-1.80575733323668 -1.54837015911452 1.20828729772445
-0.633779690175278 0.466632975815071 1.33560094258329
-0.740915505761473 0.287433835812701 0.776562980454480
-0.597275084470645 5.891918460373660E-002 1.44386395982409
0.630307249874506 -0.466165850718466 -0.256533390530081
0.400129653562204 -0.283146274704578 1.37699576800589
0.654163480019971 0.224127555690781 0.590071985826132
0.923683246364991 1.60418911172692 0.560031817909800
-0.156342182908328 -2.14543678859514 2.29706759931768
-1.03324421422816 1.60780571575856 -0.592683798796720
0.471444543920961 2.12767234552911 0.934907962850942
-0.159727425415616 2.08519623644231 1.50635667624669
-0.505245951719821 -0.564927303751890 0.691574756135810
0.939935393766949 -1.50315226504984 2.15304511586814
2.96459633630570 0.319741170297700 -0.883858791217594
-0.774328314679583 -0.703556138401674 -1.25493572972808
1.31603892891223 2.66720535384038 -1.35252665446011
0.497066974703800 -1.61345700495465 0.958089530687342
1.39737959711691 -2.37190277383458 -1.86879659022608
1.75005889105309 1.12562864698496 2.12944475659528
0.911389228236266 0.540709133486427 -0.188932092218805
0.906790262207107 1.80363907969168 -0.926288840340848
-0.699723319486206 -2.800628960880918E-002 -0.490016435945017
-1.407372409260306E-002 0.665852139858488 0.440623525615668
1.09464045828009 1.46359831598848 -0.916078422875148
-0.729257710853604 -2.76613280812398 2.37417452169665
0.979184663879967 -0.401286598309507 0.806501547134242
-1.50220492556514 0.678893742954738 0.255983292464239
0.904063852132355 0.893653285123048 -0.708818090810930
-2.00202184259476 2.73965052850803 -1.89216768033669
1.18119132520762 -0.413330694267816 -1.82022772526037
-0.630134887317734 -0.470976540462694 -1.47683365230101
-0.861564897403304 -2.26980760017368 0.574848400094729
0.578095536769240 0.262962011594677 0.986056959061556
0.216852757856609 1.18209279858910 0.230698468673569
0.290387011414461 -7.942894318554261E-002 9.893110963711430E-002
-1.73583658428712 -0.431419225092531 0.257120861408975
-2.39485017535768 -0.672046223566296 -0.889900835661006
-2.33512248078554 3.322319742029856E-002 0.306950964549283
9.875496137706588E-003 0.262345794415203 0.504251316846773
-0.153058758730319 3.10702270284242 -1.20428250258278
-4.516780587002028E-002 1.08524126464658 -0.493959700829698
-0.204323730128826 1.05786651955644 0.403178879951994
0.213610762813938 -0.213467750197361 -0.118550756513257
0.428904379182860 7.511651413529678E-002 1.71118700196659
-0.768607348723402 -8.885207148086079E-002 1.14928895202364
-0.925121387886543 -4.632138051738414E-002 -1.11814918254509
-0.501051094797615 -0.391449064454370 0.101916193314218
-0.184178896126474 -0.463118535160950 0.469428997912926
0.294724124733579 -1.55572794287171 1.00550782590629
1.00339922455843 0.707086065886001 -4.564053342160078E-002
0.178832794435566 1.25014379538448 0.271583708326418
2.54218912834371 1.52557417924458 -0.990896912400485
-2.27276918900364 0.419328713840040 0.444389132249068
2.15020860787146 0.687951520399931 0.753436472079642
-1.92229902444421 0.185659849653345 -0.586433778633807
0.934826957431978 -1.27989214265981 -2.76566573213172
-0.702804373268495 -0.809506291586142 0.681144073155949
0.633093819517025 0.887154841443067 0.837728866063533
1.72134558167549 -8.616190072144581E-002 0.568602555031584
-0.816766656096464 0.936683905879375 -0.974287739292951
1.06616807964682 0.797002399393253 1.24116976609760
0.120146244672915 -1.06922435026334 -0.405741425048005
0.173741365226836 0.553170835709177 8.231066960826174E-002
-0.498932897733468 0.428416877036458 0.536515273350256
-0.120868443954181 -0.384350129337302 8.001864416243315E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
12.9674527998371 -7.69057985601816 7.62401568449151
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.06273314541490 -3.71399669650728 0.280192056291465
**************************************************
Configuration num. 54
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.247655685868427
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.70880250977879 0.193733618817752 -5.147547928292053E-002
-3.828632156341493E-013 9.83817740645166 -0.155960017268326
-3.110065172284982E-015 -1.202170197444826E-014 13.8030532381155
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.56588238008839 1.58361273300210 13.4633803439822
3.93538360377617 0.790308273869722 5.43655034387890
1.27500531513321 3.89613331650829 1.75059243144618
3.79938943389528 3.37979262730172 3.56472421983769
1.28108868052887 1.60621482138623 6.80310540543976
3.99934504621919 1.15356181881716 12.0078287650170
0.893887324714331 4.00416752477142 8.49067576002816
3.46337943200081 3.55798270878244 10.2767427009631
1.39769091689582 6.43886700632520 -8.073334196170288E-002
3.93042476637137 5.86414188313022 5.10686439497802
0.721595994950331 8.79520959417546 1.74996148934097
3.38133049100227 8.25177825859351 3.28358818921919
1.48806916750467 6.51431647490843 6.77795207631656
3.70010960424655 5.96542784248633 11.9300068271254
0.483955480154733 9.04533849843133 8.32802652946678
2.92996048259858 9.51395980585846 9.77521699027107
6.28282368256971 1.47515831808843 6.428757356209035E-002
8.51267825908210 1.22874514535610 5.26990881966080
6.07630909079464 3.92487465772636 1.60487635711965
8.59063797712043 2.87520396411513 2.83013537656679
6.27479384708183 2.00637043178104 7.30024032185934
8.62631179595403 1.17824670449146 11.8962485947975
5.66128112701308 4.63675436945911 8.62331691459732
7.24636741077583 3.56582969313767 10.9144432394243
6.16954565969320 6.39212689265456 13.5796332766604
8.82201625202503 6.05431331596812 5.15250478465146
5.67903516141914 8.83519699234270 1.57454541090625
8.01399202508873 8.54432195183767 3.43655306438620
6.40760968567974 6.60794683810038 6.56439613049100
8.70726607894535 5.87703919658437 11.9543875720305
5.88821262413125 9.57631143370034 8.90130125572975
8.18118971088003 8.48788185323101 10.3620694272745
1.06045251875442 0.586004602659945 1.75917957754782
3.70321932680415 1.80709147424358 4.15500605826252
1.01477519375515 2.95177986083842 0.404436299061656
3.39330043524348 4.36703901151136 4.70482580378133
5.27253465163981 3.69695533287058 2.97457434249475
2.88521388482468 3.74363000546841 2.16270860184214
2.66307023510033 1.03237470485440 6.51160122312224
0.379365651810092 1.62955012600198 5.45545170633417
0.533233880065287 0.728443378501907 8.09128035233725
4.09645024197794 2.12854513813815 10.6007960546412
1.27914155638653 3.08839765561471 7.26585834376623
3.47724431746871 4.39226704161918 11.7091884092212
4.10083234652593 4.55526696996417 9.09886067428836
1.86994806514398 3.59279143209895 9.76274379675528
3.12002391201888 2.08698716396855 13.0030077395317
0.506872395732193 1.52676447169219 12.2076907527900
1.04435405455814 5.42122251309405 1.12082073457242
3.91052781991552 6.71265420021634 3.71250038589634
0.895155826916428 7.96106123242700 0.320764533800015
3.85321481733834 9.26021339424230 4.56021454764407
4.11900042561255 8.73524035396334 1.96102724602289
1.76267046066855 8.45831972905600 3.08580062739782
3.06469224158630 6.54083725647400 6.27449234263905
0.745417312501626 5.92831815282971 5.33294201118489
1.14497817671488 5.58664732843548 7.98278582727820
3.08489938261184 6.83244917149810 10.7292346947359
0.966175620333106 7.98333129631074 7.03546471207642
3.26221036333239 9.64838971226657 11.3769908277575
4.33028799787411 9.09056717856214 9.01153468699551
1.60762593137157 8.69351849705142 9.45659729789003
2.95584085863752 6.52522620320041 13.2299646710781
0.491061237188802 6.01224345543581 12.5133416528477
5.90587323760235 0.638923410113037 1.42247676487356
7.90980583600056 2.30560592261746 4.18138304223361
5.68282943334546 2.90096601100184 0.466722346170950
8.34488820644447 4.58839756441885 4.61010345425322
0.372743922558965 3.48205745737521 3.02623258272727
7.64741000964728 3.97946812770412 2.01117038742017
7.80299176514614 1.73470122760708 6.69640242867194
5.27976770340494 1.10729396500337 6.32308371409990
6.02764934995153 1.33074634613038 8.79646729590449
8.03923546008482 2.07986026669634 10.7399470422980
5.85216444588676 3.54854216583640 7.46120322201413
8.33917512746200 4.37481912556854 11.7171838670828
8.91428396308754 4.00122722915580 8.65500419174493
6.76138313730721 4.46257605729902 9.75103549917817
7.81290448816880 1.48093722541730 13.3937619307512
5.54346508560935 0.888343443440923 12.5335389062495
5.62386578428497 5.31830042957590 0.904679984127394
8.41251086738724 7.02485562933247 3.93455422242205
6.16944277526072 7.91309870904075 0.390551217995891
8.37129047648170 9.60973305704696 4.66917836235375
8.87216355986144 8.82007516412519 2.13567106832555
6.41372983165606 8.63776227459500 3.03840819863221
8.02118527312108 6.34406403976151 6.53345793214062
5.58053927007059 5.64459090763392 5.47469283761417
5.77708678590964 6.12420726170557 8.08375761750691
8.30063747163707 6.88675567947486 10.7272840315407
5.81688469217985 8.08422020677778 6.19391798530254
8.63972106310286 9.44189409410105 11.5641613947285
8.85950378119043 8.73876128229782 8.87617479193517
6.60642788602729 8.88934209756058 10.2683004637821
7.73139326870790 6.22258826479641 13.2332303220406
5.31318997007418 6.14999213457157 12.1526793151993
6.48372487274120 8.87411619514286 7.75483958303886
6.44832822118347 8.80124763880137 6.09499892937895
8.86229767298460 1.80689617187348 1.85234398777881
7.31238571136043 4.73682618964428 4.56787235629561
2.60407540983570 1.08292756750082 9.23713272178502
2.25450676089076 6.63850507608813 10.3163965432468
0.534870905818861 1.17907504450865 2.34644247035738
2.01301990787810 0.220914427010723 13.5265015859289
6.07766730877252 3.41534510598312 11.7746262196817
8.34930031888707 4.88883846804938 8.47226345647097
==================================================
Total energy (eV)
--------------------------------------------------
-776.305136018807
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.535515876126782 1.03364467404387 -0.749529153492647
-1.09510945140564 2.82206770910834 0.702874078491875
2.02244731944369 0.177669645053187 -1.77978952470943
-0.766658390635169 -2.19096570844200 -2.94135837310412
-3.26977648320464 -1.35717425835202 0.932579227925611
0.840748609197953 2.16731901811256 -0.218438501759023
-0.880125600318797 1.09532019093991 1.31563304110863
-1.97937634609406 1.92551906416802 0.324925482614339
0.738534888581536 0.692118532792128 1.12944177412918
1.47451484022888 -0.666419037961501 -0.921657423755306
1.66856483448263 -0.130446562770234 0.347114303661810
-5.134856068693640E-002 -7.775822344508562E-002 2.61577035741814
0.556145462744972 -0.148826504954998 -3.75970166174791
0.692520120166261 -8.956841954757566E-002 -0.148063200621297
3.47904975329468 -2.23589314081003 -1.96269262517784
1.45907564325871 2.74028410906397 -1.55550476678270
-0.528739651290996 -1.01491719528939 -0.194832160057640
0.960228751031735 6.20663783984592 1.71081484409403
-0.157386469970744 1.70006750782517 0.252474064886096
0.254161078780206 2.51300195064256 -0.409366848697258
0.260723407536247 -1.82301065636369 -0.282382421309427
2.14570207631031 2.27660392043271 3.85877215808663
-1.95255568688590 0.480228604382259 -0.140171712847836
0.574693665743682 -3.42442942374230 2.19454978461503
-0.288990593399915 -0.921425327250387 -0.459006296012512
2.04428296633586 -0.941673200225412 -1.60200299717741
0.263834150211046 2.78595524540739 1.15318706757783
-1.14511656790267 -1.43048793147326 1.18471250840459
-2.58468405648086 -1.01587343769009 1.18410234478556
-0.769559628822665 2.30491412385305 1.62246338895878
-0.241179692020708 -2.34872686815218 0.749839266896778
-1.38970314601922 -1.37643159622847 -0.420436261458957
-8.350205717239964E-002 -0.511558083693389 -0.281673322881357
0.283836601935158 1.93812506995767 -0.337254573731011
6.030642994565836E-002 -0.129030583745150 1.39253783210859
-0.370306366906378 1.57266800309212 2.22468477289743
0.225988373856249 -0.293444234973188 0.895845743671912
-0.528261964456878 -0.697330006782872 1.57117299812148
4.11661878222231 -1.67329044374558 -1.22936306824164
-1.57488629269304 -1.96640857953942 -0.321587113651920
0.207078235417108 1.51375654247130 -2.21105341260649
0.632592081456937 -0.581093323993336 0.614308108494468
0.782667815541510 1.53125463946348 -0.140176039517954
-0.166894838142290 -0.745853383764217 -0.889829037625836
0.605167752829749 -1.52281745039456 0.969189112150393
-0.686386833849392 0.100968504511667 -0.366872599746027
-0.336733506006451 -0.492759921324343 0.182195560485131
-1.90363710605007 -0.863263657855527 -0.551917987212755
0.376684158850667 -0.570817402014274 1.38136658717230
-0.978054065089157 1.73422545817239 -0.447422815633982
0.432044234169591 0.724142980552290 1.94765430785361
-0.501327104971730 -3.19058354648931 -1.32123074724600
-0.345006641043091 -0.382259768945231 -1.12233755083124
-0.716156951802828 -0.823799287196706 -1.43924295566198
-0.295601960890374 -0.101352087009222 0.855372036268041
-0.346108400898037 0.457317330305869 1.97734959924755
-0.271220684688365 -2.11589826228869 2.42540975119831
1.23728143537105 0.899361010413280 -0.631190067476093
-1.17197221901355 2.74561577927868 1.33263105449644
-0.164774901161259 -0.570862812862805 -0.191315107623885
-0.313826799736520 1.311023381324723E-002 8.499953210421562E-002
-0.647329467514234 -1.15721479707668 0.331185270526115
-1.05764756025433 -1.398591996035609E-002 2.03469772047848
-0.756054051112933 -0.795827972205437 -2.41490126685186
0.531277807497866 -1.84817203638577 -0.461111451327003
-0.301078999904122 -1.68751572064327 -0.611158904753792
9.829283074274009E-002 -0.431058296930350 -0.901122132498630
-2.59345936549481 1.08322978933458 0.654014932802588
-0.817211480267239 -0.768618092650489 -0.337580041879572
0.273763251173599 -0.913933195656521 0.221751618059856
-1.02029638532267 -0.651950647861590 -0.109998832442419
-8.659470377795193E-002 0.337928110692124 -0.623152138453941
0.718623284798108 0.956397747838136 -0.413320350648459
-1.49809034897348 1.01095760074293 -1.35787271044464
0.588957750346225 -0.692188328341614 -1.08768006935094
1.75630769890806 -0.357063895425612 -0.111091720568276
0.734539163640631 2.87056034380329 -0.479699251998369
-0.745566500326292 0.924542980575088 -1.62525350830240
1.59574722254732 -0.265537438887355 -1.16828308995977
-1.71838010131213 -9.849862256897439E-002 -0.300433078865686
0.477853200638677 1.66966597995308 -0.373911413692000
-0.940355677286493 2.09874283000255 -0.328129520542201
-0.480017102274470 -0.453700041364687 -0.585595171631494
-0.684838719550352 -3.65758105286625 -1.02205072868281
0.892348070096135 0.543401693911709 -0.785763678145240
1.51089979835125 -0.370366980112601 0.156318036242056
-0.779087484391289 0.701292909605686 0.738856003422207
-0.593767406794244 0.510465480413764 0.369621652081675
1.67095514874105 1.94754984958484 -2.40493877885041
0.644263307055839 0.456955135920727 -0.303148539507390
0.375670194274415 -1.01598816187454 -0.781276942111759
1.15475137760171 -0.898592905566097 -6.702334931335688E-002
-2.68375001284040 -0.732576355681163 1.56449608883016
-0.501718997424756 0.760145039019226 -1.43582049004270
0.232372335638490 0.178955686547865 3.910264587448220E-002
0.453903560950493 1.00690936359545 1.18407270367848
0.247024605323735 0.638951038057569 0.984171863787937
0.112241335889191 0.534590299000780 -0.139796701203037
-0.460201070863248 -8.825410448373221E-002 0.282832874691159
1.91236139497283 -0.882894986482793 -3.475170011786114E-003
0.222116929845413 -1.71796092231075 1.00273249822760
-0.912719672395997 -0.288861165348038 -0.494567210911573
0.226899733702434 -0.367873988881423 -0.244214772667056
-0.304809464399371 -0.885774535769334 0.615191074654010
-6.933977297732277E-002 -0.304403845644116 8.654855348236876E-002
2.12468318790118 -2.60136084156167 0.620535626275129
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-8.92449019772693 16.2385450833494 -3.62050451069994
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
5.43691968452554 21.6626646788385 -3.02014042001113
**************************************************
Configuration num. 55
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.231541424157964
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.72161654288436 0.234647722139018 -8.022234576516780E-002
-3.707656432642988E-013 9.83388370030879 -0.167198729057148
-2.977916281031532E-015 -9.494762422463927E-015 13.8303050978920
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.47047703340870 1.55306453047146 13.3890738953375
3.92520409603851 0.870468670717732 5.40505296397896
1.26781068791564 3.80448385088594 1.70321196050537
3.84724339039735 3.39216995983536 3.45232927207971
1.20668626558681 1.61649579468809 6.77624441810753
3.97544164699901 1.19767701445216 12.0432910187323
0.972732786119127 4.04693829488045 8.58664316277954
3.45376186932073 3.58364806078746 10.3398350647307
1.35575355697973 6.34000682455421 -3.558962919738461E-002
3.97355732970390 5.86500086063957 5.12990180613019
0.817460435056286 8.73550174907912 1.75833180373584
3.37842220313282 8.23717359322782 3.24015048878957
1.45069303441725 6.49697218173047 6.72482463754170
3.68277012364124 5.95856468602452 12.0207842922279
0.504574989116832 9.07717953111235 8.27503029420035
3.02713500620614 9.56368591399595 9.70727190687169
6.22734507280118 1.46558519435186 8.259606924672129E-002
8.49229033299355 1.43519042297509 5.26936486908258
6.09142870799363 4.06390084953803 1.59010379066720
8.62267032028495 2.96631322336760 2.77939507445006
6.26928280503273 1.95404938471756 7.31813010493431
8.66008476155534 1.25679014731163 12.0256564490480
5.65210098164566 4.66273450100577 8.52331735337287
7.29774460997796 3.62532258448426 10.9831620235759
6.19926182359212 6.38606900443930 13.5782793554364
8.81052117812031 6.10508293505375 5.02758631102645
5.72182847308478 8.84821835239231 1.56665518939425
8.02892789301894 8.62172772374427 3.42341827895022
6.33910269035378 6.65877620635646 6.59184009131270
8.69408570475222 6.05849623059851 12.0805752082249
5.91354760346977 9.51002043181225 8.88024521529328
8.11920954158021 8.46369846096495 10.3689876876576
1.17084888921409 0.492195338434000 1.76486225036634
3.77017670208414 1.93025205383777 4.08524425656557
0.941107495726632 2.79894653637858 0.461912061308707
3.39313578193729 4.40605225658194 4.79082015681014
5.39817227739584 3.64884859338080 2.95485985597661
2.82495638716729 3.76159845277380 2.26260096878243
2.71433936916845 1.02024334637315 6.52819839546018
0.353613565426163 1.53429853678986 5.39285768935818
0.474752236646025 0.818131763153984 8.01216502529277
4.04261739968714 2.18525901739081 10.7160943019279
1.33119853671927 3.23897306675780 7.13672940984223
3.50134488984802 4.45814168703569 11.7282333932315
4.21780159400322 4.43923087195194 9.21360079639501
1.92211125820045 3.54539173474435 9.76958177062025
3.12207315931107 1.99429131260680 13.1819064695687
0.351885249450712 1.60184646113668 12.2138145448275
0.983767802667891 5.29644483496018 1.19496631215489
3.90116894227222 6.73806031572413 3.69936533675647
0.996890034297576 7.94830245498970 0.418783338287306
3.80638752053125 9.19312080194793 4.50235259218508
4.13294683135944 8.70621832567509 1.87774548853511
1.72035007485594 8.44266767739832 3.05637564793829
3.02515250949703 6.67439166965887 6.39096392016532
0.764547092629379 6.00610136842039 5.37994222287929
1.17151847519894 5.63624894408995 8.05897344630883
3.16237134077077 6.86469366997984 10.7726008351566
1.05581756323492 8.12782032737378 7.09560386539178
3.46834249714397 9.54454788606155 11.3078712889509
4.36044317192287 9.14986808189347 8.86652080600213
1.59445653706361 8.75932974646967 9.53033799771294
2.90612961188712 6.43032498110298 13.4010808726445
0.535825910684133 6.07431069525002 12.3874300429080
6.08513719605187 0.574486575755990 1.43345832266665
7.79185075680283 2.30285540458953 4.08855627614971
5.66263605156947 2.93515178873000 0.458599105615164
8.32058524991190 4.64441646927669 4.56478068596277
0.316589240693243 3.41252892371388 3.01078009472774
7.69953743797362 3.96142564003462 1.90049237814088
7.71108042133585 1.68410250236263 6.64166040855297
5.29920445780840 1.16906639720077 6.28958830226757
6.05817622443310 1.38830898060193 8.84287937844026
8.08970090085036 2.15030309849543 10.7568749919990
5.93514155726602 3.56317865430251 7.37722903100929
8.48860456326907 4.47792415058087 11.7900846867544
9.13847029525128 4.02406646983940 8.59141951144589
6.82106033529357 4.50758295042266 9.75178684763931
7.71944131078381 1.47037733201616 13.2724245931459
5.45227323456822 0.986411297992703 12.6146267452201
5.55446664729789 5.40576839439588 0.882067894548802
8.38327318387192 7.10802237832465 3.90803626606264
6.25264478930662 7.92374235669565 0.324435483505710
8.26617046920510 9.62376377962452 4.70994851862710
8.93501593059284 8.87778649737537 2.11991255386753
6.47873456621152 8.63759695552006 3.05170416656498
7.93622711725283 6.33259070790476 6.41901097045920
5.49097638064245 5.73112758841275 5.54242349948707
5.88708926208630 6.17721331028125 7.96297736053922
8.40013901551131 6.86450464769122 10.7003111297644
5.76025547533440 8.11842232571167 6.17296861803272
8.76095692454200 9.46544680612357 11.5504117352354
8.82150074643566 8.79725352568525 8.90164121654471
6.50992306453759 8.82582314823301 10.1564627414407
7.72295914857795 6.34629678581583 13.3023015485535
5.24669253948327 6.31132017865737 12.2696144718896
6.76141081381487 9.37707090091127 7.77229713573029
6.25034808727181 8.85470946819719 6.48900831188418
8.70501219940931 1.77638120554912 1.82424901491357
7.42937140575063 4.64979259726367 4.45533211091168
2.51742088662415 0.877276245582108 9.27018545075641
2.16578267426062 6.95441057039547 10.7316987052893
0.289610300441699 1.02761257940531 2.02348495494570
1.63677604699231 0.122448821522093 13.5132430096646
6.00474633287032 3.25324826762121 11.6788351806916
8.63448708012190 4.81317915264686 8.50025519034197
==================================================
Total energy (eV)
--------------------------------------------------
-777.019811267655
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.78999814266762 -0.385411736132163 0.502584008521228
-0.650134724740682 -0.537740725764247 -1.01939244978159
1.04983736206939 -1.18190911997018 0.949904537660082
-0.452778883179533 1.56496024774831 2.18971510938334
1.43043981599583 1.72089501785508 0.399676753264110
-0.243630971076732 -0.410158509457398 -0.280635741028603
1.54556991593141 0.653362397873208 -3.84407465039966
-1.30377286054000 2.01915950244152 0.171992705485012
-0.547645127040997 1.69782967085071 0.589312229038600
-2.93468108484673 2.12320647958258 2.247670185538536E-003
-1.57862281765261 1.58285411579229 1.94513204655098
-0.450724638073004 0.292742401774139 1.83674699576589
1.19149249186366 2.75742965432953 1.69310283723128
0.110242586605090 3.52347802796936 0.670634942018137
0.737208487828102 -1.58079703676998 2.00718703220174
-0.622439048628192 -1.46389854674182 0.311850005235209
0.706000090877844 0.601833003893344 0.340162185684843
-1.06782935339462 -2.17609009696996 -1.31957000012460
0.480253171173825 -1.57441259846089 -1.50284122006475
-2.36760987686328 -1.57555377779264 0.528663749245961
-0.422535331106147 0.340075855248784 0.501003452078597
-2.49549172703838 -1.08582118582668 -2.91183072051892
1.72614083342359 -0.184551723539473 2.01998975752752
1.05753582321400 -2.10767179080325 1.14015343911261
-3.00475475948169 1.89743968577462 1.00315019984291
1.77552138119379 4.038859146963999E-002 1.69949554841841
0.912989199105036 -3.339444985997112E-002 0.936683455830548
0.649509923896158 0.137087424199504 1.37145367420318
0.765432197938223 1.18912036895284 -4.19817462905326
1.227277209255097E-002 -1.61297698801329 -1.86372632971823
-1.02183778432517 3.10073867083086 -1.12078868895156
1.10545949985434 0.882137989402394 -8.733936457303568E-002
-2.27378804554089 1.90579083820066 0.426832275051041
9.975495148938647E-002 -1.58701142994495 1.33372625916622
0.169905107152934 0.776768514540407 1.00115578529923
0.585423521929846 -1.44506306836330 -1.54999234904061
-1.50972024375893 0.398569551209635 1.40984614348277
-0.681197822755251 -0.401006601051749 -0.705493952829475
0.132850545820550 5.402904038778705E-002 -0.800971296144032
-0.231177996338376 -0.366612492374479 0.208815933253172
-3.970841561396347E-002 -0.502489265156135 -0.368499120469626
0.536937357167712 -1.70230665273964 0.312141129025537
0.279974979021041 -1.27606862777947 1.00465532180453
-0.631011207742325 -3.12702132167551 -0.601092685553340
0.406801517122357 0.122843850730616 -0.720656483810780
-0.141553427113834 -0.141192206571387 0.737570419191189
-1.77486651684510 -0.680133303928893 -0.628297473165715
3.56335440399081 1.31484716255419 0.264702034446522
-3.764209873097545E-002 1.72287381855288 -1.10271907774329
-0.730097159441238 0.349911152503732 0.152417885173113
0.509147559522711 -3.07074416508039 -1.44466287228593
0.135033613601200 1.96021080785560 0.830179518971668
-0.224121722743934 -0.370413535517914 -0.418273436310617
2.08578414023322 -1.94874236756227 0.536047163289375
2.18202504078613 -1.91190249740130 -2.10477246750716
-3.31124145588768 -0.877247858751362 -1.13489444378136
-9.083470816562617E-002 -1.00159390056588 1.17150470106712
-1.18138515570062 4.237555163729856E-002 -0.192550801378273
-0.735341636703495 -1.33650676342601 -0.966574264320394
-0.197501249928850 1.81535942958820 0.123058583617143
-0.635251469942526 -0.587502989331720 -0.465948459670825
1.972756541562529E-002 -0.116415726889000 -0.326893179924162
0.410992301844583 -0.794283592103141 3.450615943500056E-002
1.07949427439777 0.172586526003808 1.63536690736526
-3.152945268296068E-002 -1.825945365016834E-002 -0.813095578047822
0.926321525297894 0.161418738616144 -1.31331744395782
0.747805107386101 0.381308279361858 0.433433250914810
4.85361591401977 -0.513735324539757 0.332581840464655
2.31772687895531 0.675626848353966 -0.812321930450631
-1.10222663504506 0.983285290754242 -0.528128719892347
0.480581810472394 0.330981741599756 0.815150014120430
-1.59957734360280 -0.523036760378312 -1.43572031946273
-0.103562134138237 -0.667859754259095 0.109945761526856
-1.19014868013759 0.445410969707292 -1.660530183662109E-002
0.175896416418919 -0.357990805926216 -0.343908071714119
-0.886602369423406 -0.464323058946294 -0.490606301693492
-0.566745905981502 -1.32033221037196 1.15193799563722
-1.41273946016750 0.737869117535092 -2.38899884090929
3.354716706616396E-003 0.313408417787384 2.31766293587109
-0.818394589828038 -1.07588498650935 -0.688849819690360
0.834682254066997 0.656278966671877 0.252296890922311
-0.292382582344856 1.11340268155356 -1.01821385962328
-1.38941627317153 0.922842733738404 1.24436174039249
0.483073686535336 1.14586813852555 -4.278936577349043E-002
0.898767798566615 0.317783842313862 -0.511539160593694
-1.31716833637015 -0.277782042970126 -1.68540754492107
0.302044828962736 0.696883221105231 7.081688778714294E-002
1.40173371362883 -0.419367842417226 -8.968909381647483E-002
-1.28371328008395 -1.66237611926656 4.54877962742253
-0.861968558587288 1.78116104093654 -0.150884465922014
-0.130462139594718 -1.64451984250180 -0.557136465439585
-0.855808856718615 -0.801073029715057 -0.994676539971473
-1.797604532191029E-002 0.175840513600802 2.546617240957225E-002
1.99930409301744 -1.17087613919343 2.08777179340802
2.43616229865599 -0.515750456349297 2.245174401725304E-002
0.856429224102955 -6.617245575807526E-002 -2.895715726170084E-002
0.779594924167482 -1.15475131310908 -1.00720390069466
0.798374960372671 1.59941336152240 0.331504840273517
0.193474565996541 0.271080721995630 0.543324297279786
-5.08838181494431 -0.319530410996527 -0.387699320268041
8.612014516834945E-002 1.91376532631907 -0.317662729666631
1.15132623062226 7.635321837496586E-002 -0.210737133503686
1.79074123998033 -1.01553562993642 -0.623960680360887
9.443486207501188E-002 -0.235347150446487 -0.265982404681691
0.904806999607061 0.593404265719816 0.130260285713599
-1.21835556803530 1.34320797676765 6.652435967566133E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
24.4390640082799 -4.18522643258490 0.845552069172883
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.19947836791275 -0.488984142194873 9.13092708140106
**************************************************
Configuration num. 56
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.231541424157964
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.74218318046634 0.282581109889929 -9.778279367221074E-002
-3.567886926386413E-013 9.83303802428658 -0.173311027328206
-3.058035571654514E-015 -8.721407862579713E-015 13.8467441430635
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.48053657510467 1.53137808977570 13.4144814634662
3.89258257532510 0.931643209683993 5.35475417263443
1.28064609780304 3.77863471987595 1.73569851995246
3.83051703721118 3.45588600007957 3.48268835515154
1.26393881796488 1.67922128730871 6.74784613234395
3.98244175104741 1.20181607064952 12.0260255420892
1.01813804697362 4.03699127671365 8.42802755379738
3.45256524603805 3.66736450142053 10.3625502536993
1.34697447547059 6.32338141843186 -1.679784406659945E-002
3.87903283569265 5.89877040832131 5.09271317254713
0.835530012148376 8.74490198337826 1.75602586186350
3.37223022341159 8.31907613361845 3.28309580002469
1.48935080783470 6.61489476892082 6.76545520479432
3.66922009937365 6.09621465687946 12.0873883239930
0.511095152142055 9.10580572473779 8.31996404270872
3.02688864161342 9.62956788268826 9.64330274650863
6.19709892686505 1.51239045088311 8.234507330060067E-002
8.42285207641536 1.46742563884398 5.19993393129049
6.01076527693706 4.08425138753787 1.55993432938175
8.55691323414280 3.02286534223824 2.73974012241073
6.29285245260050 1.97044698798975 7.26989455510515
8.63735477018257 1.29740467711961 12.0810256734247
5.79343247887006 4.59747265378921 8.59947242534644
7.31941779660093 3.58361079102177 11.0668752840460
6.20777435575112 6.59608289825461 13.6143227706517
8.79421774816848 6.06929962290736 5.01752642805604
5.68781204463467 8.91690895819794 1.64973168664838
8.12010843615874 8.63407921003572 3.47461622318936
6.32034728477978 6.66809680545610 6.58781063449935
8.69672056100562 6.08169265979526 11.9971189836762
5.94458180581680 9.63840735724258 8.89100364973133
8.19034810532994 8.57370704350447 10.3379961107950
1.09822434298087 0.496271344009968 1.71286272567487
3.86728971955538 1.91789766994481 4.11552058423119
0.933475246657612 2.72944056437277 0.552912653325965
3.48358648356892 4.36083573569898 4.78489349747973
5.41016785300195 3.70491765372970 3.03569660062343
2.79347898088789 3.59271794169340 2.27444780778763
2.69654312096330 1.06253836336013 6.46238200268925
0.288029778352601 1.53691613584113 5.38732921367933
0.498794672014630 0.773784208766285 7.92779740294339
4.01584534432829 2.12176633881390 10.7365792988552
1.36405961348006 3.23915478947903 7.15245953746672
3.61796036578840 4.39745126406731 11.8464747815178
4.25749393463000 4.43887790721169 9.20067045207796
1.90006436292148 3.55116736291550 9.72367646165182
3.06638198824841 1.86912980240888 13.1453464026233
0.383784057471119 1.68573086010371 12.1802931302348
0.971034018075267 5.31706037685126 1.14699256098623
3.75486862892580 6.71069712974781 3.68022728957707
1.07874383354160 7.75411664394796 0.578662317283218
3.81897700406755 9.27244517678236 4.55522233608092
4.04853776454649 8.61307949334098 1.78823123649404
1.70205370107449 8.28814494379586 3.08095431183896
3.10922161034835 6.48017014458204 6.34736633560681
0.560406567051199 6.04318482963852 5.52623927692156
1.29014475195726 5.64629441642932 8.10238355914904
3.17089988564580 6.89080086529358 10.8002090699254
1.03657644402329 8.12734597659807 7.03640942506145
3.61268689336183 9.63995976642639 11.1607619835427
4.34127315901727 9.04119460173034 8.64946363690544
1.56768398242474 8.75510108328287 9.47813240519138
2.87814405754781 6.33230825884170 13.5246559177469
0.576003291856259 6.20351956367751 12.4063558933192
6.19395853746492 0.596116799127068 1.43544661051354
7.81984115189891 2.33738088995303 4.04281873310426
5.74891360607154 2.92558470504365 0.485236337400655
8.31820352847571 4.54259308365186 4.65083954863038
0.326250261280365 3.43871720975527 2.99224539484792
7.64654096665887 3.90123202637088 1.79446698980942
7.81554239405113 1.67482821879516 6.73434730882528
5.25163226883045 1.20562193386315 6.23263579909177
6.09047710335073 1.45308416111805 8.83550687774589
8.08948444072469 2.14020340199761 10.7782634119381
6.03082556736705 3.56182152243759 7.28517142099134
8.38463483013808 4.49457905015736 11.7647780784411
9.21761187647498 4.10816699663619 8.66893254277505
6.90254321297605 4.47085302366398 9.73533935160317
7.75919719062809 1.57630331024039 13.4233613615364
5.48485418679952 0.955447963694253 12.6287671805014
5.66728690291731 5.56198994276289 0.955483917978918
8.39371969863285 7.05172121237323 3.73613794858882
6.03281994284284 8.06559514115980 0.365881819906845
8.17427087568787 9.72166338350423 4.80318884427297
8.92678446511303 9.00978157300609 2.10494826691089
6.50011064815811 8.57491767533767 2.96449188116922
7.92582904981189 6.58514722282824 6.30598720799419
5.48835431197675 5.80893746366469 5.44062643014599
5.84089172590014 6.16586539333636 8.12763314273341
8.50415920757484 6.99681680782358 10.5757818199698
5.91845193774375 8.13753944851196 6.21488818870885
8.82918895259258 9.54225728620982 11.4774396418890
8.81694762505488 8.97030788477099 8.92749672792186
6.54584457107908 8.80975871539522 10.2343531196251
7.88175092755999 6.40218900734918 13.4237114911365
5.30173673993862 6.39932458179783 12.2302189605593
6.73141477771569 8.89560238871467 7.90215504048675
6.16435555022673 9.10607214912943 6.36237836548309
8.82547510124457 1.59530644352281 2.08717122289059
7.33354494274148 4.38521599193435 4.95432383839046
2.45211182323487 1.21841183657757 9.51117755745426
2.27438645023805 6.96642870467637 10.4617889461310
0.393161085849047 1.04514180994345 2.30616341141426
1.44564451612715 0.156314751687353 13.6886660156822
6.29605935125684 3.46524611472708 12.0348639473808
8.60368044561752 4.87968556065407 8.88426982907689
==================================================
Total energy (eV)
--------------------------------------------------
-777.229797527030
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.995178751904006 0.952903567974462 4.194369236037149E-002
0.245487595326022 -0.486494666885223 0.964630702069040
-0.488493702259821 0.794061701869779 -1.08429573211721
0.989750435502232 -1.33939288062080 1.63059530489942
-2.34216223203910 -1.00864294870214 -0.718916048040512
1.63434202675191 -0.397066602127424 0.407243638708242
0.160294363684852 3.08454067673652 2.73375188434667
-1.14463169502873 -0.913196494051477 0.793709490774593
-1.19991913741611 -8.582257973542995E-002 -0.354332434564325
1.94619485432918 -6.587671677536541E-002 -1.16987721875804
-1.97071477966358 0.424209123892337 2.92285909115294
-0.860261482754168 -1.64781551756751 0.434327335904130
0.467014263136348 -1.58948060610926 0.447586787944280
0.825338061778753 -2.06546870266667 0.724203212269514
-0.625664893484544 -1.59474712498786 -0.890760622074512
-0.219079583412423 1.903656967035156E-002 -2.03523184515243
2.59544875988449 -2.63473780752356 0.324341742236198
1.30456783912733 -0.710937700143251 2.41800360528335
1.58949260037808 0.468621625525782 0.497800768717819
1.54648184067479 -1.77600617772108 0.451338370163444
0.168105616032484 -0.629052175755152 -0.407084389404942
0.714085441138594 -2.891381213663053E-002 -1.20242234228454
-1.71900348887656 0.532616402478546 -1.15728453494588
0.216303733170199 -1.58841977211662 -1.82458857872572
0.436870839624217 -0.692231890359780 0.130232407948892
-1.53341193036617 1.32454741419367 -0.435593326629646
-0.480064894962924 1.07913131540009 -0.162466775539747
-1.87572615993716 0.274966428272399 -0.269246584048190
-0.554165392677633 -0.315396306660405 0.145363002300185
1.35077351372624 0.707861319527815 -1.417964051119714E-002
-1.08504664880715 -2.50211634706612 7.948875585684763E-002
-1.14368724712030 0.246773522075254 0.521796533362254
-0.766682305336795 1.23348029583109 2.00683607180408
-0.541382807922070 1.37634548896418 -1.36302305033484
0.562090515673006 0.470388337754229 -9.903316417625734E-002
-0.651467012810373 -0.325017051700852 -0.419174814534491
-1.36020970049865 0.678169228637763 -0.847737013346786
0.533765794061842 0.285098128678090 -0.389210245845175
0.823320678333809 -6.423624516875064E-002 -0.516121742316514
0.529064925499841 -4.556342570121464E-003 0.939720059864153
0.594374482248200 0.767565231628975 -0.393272435663309
0.191796585800606 3.27605746156377 -1.67372241273393
0.959284468230482 -2.06708489514165 -2.48924266288555
-0.630186753977335 1.45526758497449 -1.01100734735080
1.33307877251533 -0.505468683373988 -0.494015019670199
1.33272572779328 0.222795464906852 0.820942020713091
-0.794966075096828 0.121132320813563 0.441858283456585
0.910621559751222 -0.264108644482002 0.813068944887121
4.314286208015059E-002 -2.49876925005276 1.44029784690012
-0.541034900710692 1.73467713710747 -0.111021499163748
-0.583255350450228 1.65341118566459 -0.540213619074244
-0.243615787071244 -0.663448320138265 -0.938333981381615
0.458330842924159 0.824177848966990 1.72838133265184
1.37657092389846 0.191380574696866 0.119285072767690
-2.21723722048995 0.782185645371234 0.934189273318723
1.70891469190446 -0.295917672938926 0.147910963020828
0.124720799700991 0.298949458107633 -0.472059827089210
0.361777637101198 0.258609329084465 -0.254051493053966
-0.802813683210606 1.03390109053285 0.900022793665368
-0.971119586955378 -1.30355678548146 0.545664945729684
-0.593893553788217 2.09285350724958 1.77794884327777
2.51205250347236 0.343405396157531 1.06548196901169
3.36016705113188 -0.355174434178234 -1.74996884094882
-1.87568552287395 -1.26339634123119 -0.234232493248137
-1.10703993870937 0.131820436147203 -0.319274555494216
-1.16391235415665 0.417106393755710 -1.03493323008054
-2.04030135160004 2.72559504180528 0.214340760947355
-1.90404218264973 0.409590028941269 0.850925069002836
-1.01412040136921 -0.142432504716715 0.220982044168970
-1.01880955773901 1.18336774635317 -0.349389090015636
-0.884315078550639 0.434721994659909 -0.646654408025139
0.624854461980870 -3.667689825163937E-002 0.366653703630658
-0.152773550696406 -0.757698530821987 -0.373458071400963
-1.75155481803849 0.437304919304245 2.077020804514636E-002
-0.332962094305060 1.38667972753840 1.24123448301461
2.42949453921151 2.70519050799478 0.917482358337435
-1.86157738651256 1.07510194692068 0.405838666472264
6.752964486179021E-002 -1.01086634278423 0.780980980404272
0.949876397693686 -0.278086169441451 -0.249965882171760
-1.49070636122011 -0.396375171132994 -0.628784740507077
0.357779212753143 -0.600067180781667 -0.147770428410892
0.712783548637362 -0.219608104500387 1.15341556031130
0.490028091678862 -0.664659387638164 -1.51223534965682
0.214825026077934 -2.51369888580933 -2.28153260415406
1.41717458216530 4.634269302931419E-002 0.391731310158379
1.13625874206060 -0.104002233000613 1.53775094997705
-0.126771534453460 -0.904053630977167 0.704259985685985
0.370233043047132 -0.135938459668717 0.727781899640109
1.03329247992706 -0.157387685775865 -1.76000304489891
-0.425536176736636 -1.22278588455434 1.96146527557110
-0.740402122500214 2.92876849233452 -0.738983219373907
-0.438348158865584 0.338676554314804 0.845892043407537
1.38755152884681 0.567840108241566 -2.10264906214004
0.359114824476056 1.26359274861315 -0.180634904188867
-1.42891798350006 0.357278398429928 -1.54158227341107
0.193600806022404 0.191519677264670 1.17221507367307
-5.833266039455825E-003 0.941564574626063 8.793212289569985E-002
-0.338583266891719 -2.29978393613996 -0.300563880740721
-0.252950219143892 1.56537883380418 0.276427386952720
2.16207857697452 0.422550707574975 -0.741619165388455
0.641819996164557 -1.58144348821435 -0.229508073923115
-0.603729492581385 -4.582460889264470E-003 -7.582737148682374E-002
1.23336696206403 -1.13511556796396 -1.42772571903362
0.311758202181128 -1.23751089740439 -0.828453198218935
-1.24902430602311 -0.186254923188626 0.266336861538243
1.12065968732051 -1.26633182157027 -0.270552217167930
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-19.3844982481022 -4.66717247651952 -8.86900334882557
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.14970399583725 12.6408066051429 5.78023515727900
**************************************************
Configuration num. 57
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.231541424157964
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.76288525420050 0.312338190448952 -0.125851267347931
-3.587867279653216E-013 9.83335768958497 -0.202943530254221
-3.154015066539001E-015 -1.649289164300500E-014 13.8497486675355
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.43805445574664 1.41840137387478 13.4875318384519
3.87364184052244 0.912350777425859 5.35590727854386
1.26998349542579 3.75950150434423 1.70810138638384
3.84289608208611 3.36553324210143 3.52214139603743
1.25041254785945 1.69274702349807 6.70316867649529
4.02802961958101 1.24751334456109 11.9236133339604
1.06540255958607 4.14084842661939 8.41642711549429
3.41548849864122 3.74002807961472 10.3520084220616
1.28376470591980 6.32196348112868 -5.185497415071692E-002
3.83127598351850 5.89144317910369 5.03403665413023
0.776453118454577 8.75816265437921 1.81581409929361
3.22126454564430 8.31795603813829 3.25307414879745
1.39775919543674 6.60765861948887 6.74841900957883
3.77985590834463 5.99190770620761 12.1203151616844
0.556658964809482 9.15415088901495 8.22282906483085
3.09471638676699 9.60648866430228 9.48475398860403
6.34743079775624 1.46453988305749 5.416995402767644E-002
8.44275899234325 1.41619671813996 5.24129524272850
6.03136608486064 4.13700054848593 1.50447661841491
8.58408920942798 3.06586612816154 2.72210503230391
6.32257316304913 1.97525463064724 7.16926975862747
8.75047789397758 1.35748618622094 11.9507850528971
5.83562598909890 4.60599807393019 8.60854127586375
7.34450510716217 3.62741572563515 11.1010871575968
6.22389120402756 6.62403642110937 13.5121222744372
8.69684019509138 6.10352802368248 4.99185663374371
5.65189385985845 8.99185198218304 1.67549515623436
8.15129276041900 8.53879887365385 3.38519020479454
6.25296857051401 6.59879391999966 6.49797607337936
8.78174174372991 6.16239652738774 11.9096268210208
5.88055055403098 9.59807121029582 8.90602706405908
8.20711219510027 8.63160808475005 10.2325289071102
1.03224222459521 0.454689320371260 1.77319773816630
3.76537148217745 1.83027882335605 3.98111544064327
0.851368181864114 2.69665536725409 0.521432924547751
3.46497962541003 4.31769789175088 4.81610354796179
5.30839099650425 3.83056716504822 2.99894696572796
2.73088570188774 3.41054773792272 2.28653543430197
2.72039101324861 1.16945564944565 6.39394948137490
0.340730642950316 1.51649846284895 5.32663086825313
0.536767917998632 0.796036593212433 7.82065274825908
4.04932579897300 2.33937484268906 10.6791518612020
1.33274138343930 3.23397227963245 7.05041776390782
3.70038113366863 4.45562821088043 11.8574622791630
4.35422452120788 4.36207323561285 9.15371850473673
1.98076332668159 3.53025981048994 9.63663696868935
2.99222483178228 1.85322578696326 13.0558652584493
0.391284053230558 1.69565512211714 12.1932667444212
0.965779740382069 5.29328156333607 1.17589639099631
3.69118166617251 6.77629047609458 3.69056933000893
0.944190504064227 7.70504972534939 0.612881197604980
3.79769713214314 9.22627943286459 4.47057288734424
4.04380543036440 8.65985250367091 1.88957788429326
1.64254622481902 8.26074698303622 3.14390460898920
2.97604743403914 6.37977051842987 6.38153026174594
0.487154029061507 5.98857969952766 5.56994615141138
1.41791777365487 5.65122795643511 8.06179345124569
3.23652039475163 6.80603862895660 10.7321000328195
0.946028247884313 8.15903352277201 7.00102693554470
3.57671122250780 9.67853469227939 11.0322050101365
4.37708317293827 9.03739535965735 8.71605644588977
1.69308374087458 8.74346365722564 9.43107151403716
2.94923088043904 6.35377798096553 13.4165388194484
0.542480708491136 6.22879901755248 12.4021656475147
6.11354690439516 0.666715410847622 1.48213301025925
7.82414480742904 2.32507048273415 3.98277970668932
5.61407919305864 2.85067393156110 0.498154336896882
8.35060727781090 4.57850144586071 4.70175116616965
0.239998107592515 3.54700298396933 2.98391927621770
7.60066681771561 3.97851430978321 1.87652416654161
7.83078575337914 1.62050135567301 6.68795002632381
5.26343028638255 1.22169299047806 6.21940279026813
6.08938294523560 1.48074882460084 8.70617117531606
8.02577361324477 2.18530552281449 10.8022794600241
6.09769265623988 3.64834002954194 7.33903075255975
8.48741243219057 4.60071224671914 11.6866355527599
9.25850292485639 4.17596323371194 8.64796010853988
6.88272879112080 4.38445278870595 9.78586232277731
7.87675002861080 1.60301408234075 13.3856177415433
5.45020310577119 0.952294021571969 12.5824000747647
5.72347313826377 5.57891514294653 0.848190378136493
8.47035485182514 7.02180243246455 3.71137487006979
5.94066573341495 8.07573357870718 0.272592280653889
8.12032396987723 9.63409857565411 4.66763441772301
9.02052284898761 9.08396432583235 2.14794671187505
6.58080140420823 8.51706698499393 2.97422520163415
7.87346461767067 6.68226313826773 6.28279941765456
5.37505603568957 5.84278733785217 5.40209394194656
5.97164637085231 6.06681816706672 8.01475237450220
8.52200763533262 7.08474090575620 10.6249239647024
5.94277730460117 8.14248983022677 6.21434543807453
8.81199501765105 9.59340074356921 11.5033309650616
8.90522717036620 9.08603335428437 8.75052790716825
6.56701304294016 8.93898653410573 10.2177505542116
7.82248684072830 6.50189838250959 13.2128508954811
5.35965014553794 6.37946832108495 12.0880701504875
6.79799733289252 9.13874230274096 7.79383623047492
6.16827319701924 8.96725881035979 6.48691329348198
8.76105061755172 2.05822746180164 1.78816359562984
7.42875424324853 4.20071307362070 4.81018585943297
2.72455619760234 1.02154109862563 9.15655466952870
2.55383690282132 6.73715611711703 10.0405466525642
0.143043232116268 0.954036598410953 1.75147581193555
1.80918652481494 9.77932559215645 13.3571808390335
6.13223352061536 3.44812587064167 11.9335041543254
8.87757267580174 4.93318503248867 8.91534884766574
==================================================
Total energy (eV)
--------------------------------------------------
-777.050947496358
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.71123177725002 0.328474283719385 -1.18318410341380
1.54408360553329 -0.810917444444484 -2.01890442906893
-0.763605623456338 -0.394449662642628 0.294021744646352
-1.20433777275047 0.773954431304236 -0.498507278979858
-1.00355442226050 6.226409590889072E-002 -1.90920218986664
-1.32881893655119 1.03100365758428 0.418810515615643
8.096570657522520E-002 -2.09488083288981 -0.527017610708794
1.44532234080735 1.41963667909892 9.159907995727773E-003
3.41423990450827 -0.503963533790518 0.943757677225139
-1.46453251616772 4.826041116301083E-002 0.670841225667183
0.132638783352393 -2.66084554122928 0.967248193605080
2.67786244588165 -1.49300766821523 1.65869874808009
0.847152893552998 -0.225111726322874 -0.582175162958060
-0.832755943719809 3.01015904453449 -3.60787864641707
1.25368488465400 -1.65107206584724 1.29051725181193
-1.26187841003581 -0.783233962054676 1.28353610203603
-1.61513024388287 0.315353619738986 -0.559147966300169
2.08688040330759 -1.34128462524151 -3.20173941229623
-0.543007597778276 -2.08188535215119 0.479671226590261
0.409736746078795 0.773965966937334 1.62321056175763
-0.844401763720573 1.88018645705300 1.90512227920715
-2.15359013912466 -0.986335002070455 1.22644120827519
-0.793895996508504 -0.781426833385988 0.207591210572800
-0.791309575627553 -0.387613647552359 0.172836378430969
-0.447428488894870 -6.005530970671860E-002 -0.259985636413221
0.962238905507312 0.983002142783725 1.90958958184585
0.919574764445082 -2.02269170092717 -0.894600825478207
-1.72443207010879 2.24268452799082 0.992518273116474
0.745767651137221 2.16013519835331 0.960608663007642
-1.02097055098677 -0.190608888593596 1.37762620597628
1.62796322285916 1.38978090316521 -2.78056936896932
0.723771101244866 1.63792480498919 0.502356597557479
-7.672435392436367E-003 2.67453275397544 -0.571388701318849
0.495855653437052 -0.725692932799670 1.25810373433165
0.776697776202387 0.188094884548647 0.446796155656188
-0.425806028873150 -0.520309679562732 -1.06442565811533
6.983835002786443E-002 0.596483920114859 -1.41454456078906
0.997448205955583 0.793904517351138 0.252836871458935
3.195255872506211E-003 -0.427423907903509 0.620736307714591
-1.67717832082448 -0.783191990130257 0.695229708828971
-6.504158130409175E-002 -2.507131711287369E-002 1.17842389848084
0.913118328984370 -2.73545877062035 0.942997544795726
7.758889050675752E-002 1.29584663111257 1.27576135549796
-1.39087777959660 -2.87599185529394 -1.97063175293585
-1.16042011626896 0.147921234860548 0.666601245988929
-0.601575743747233 0.797508312768938 0.399589428041471
-0.133779846664540 -0.126007977942761 -0.352060332989437
2.86218446753175 -7.654540354996618E-002 0.960896773977242
0.616753993837622 -0.990439260333756 -0.552737130864568
-0.696141570522251 0.412831457880842 -0.293096094034427
-0.164626315448296 2.31090194842976 0.532039201741276
-0.157405364090960 1.45060421627095 1.10656808484119
0.337207654143162 0.861738351106415 0.118515028829811
-1.05747884322664 0.574793108201971 -1.12769854290401
0.511484471329291 0.736510264444657 -1.72419671515129
0.120463098068079 -0.325169091866342 -0.313831114016856
-0.787433905985713 0.977671220091537 1.20067281686945
0.584908711609639 -0.443082504345187 0.988001161162375
0.181825055250402 -0.843765358419069 -0.393531441145812
-0.211891134830185 0.403374976738035 0.699611155788906
0.719755992927992 -0.247821582646527 -0.871295359311446
-0.648180331603112 0.644495370335921 -1.37767039754617
-2.09575151330902 0.274647109927407 1.81868627295257
-0.351127943234877 -1.02120778483145 -0.579309258440137
3.820591975463972E-002 -0.658272057326673 -0.578640259933431
0.168515270301790 -0.899032018993755 0.917805251367698
0.627493697184884 2.18146431163555 0.479701008180399
-1.54035444743416 -1.24048891155867 4.371302387907697E-002
0.365627374914344 -0.179832397751228 -0.387431307791478
-1.04534898583006 1.49376770125378 -0.658311094277966
-0.726349685917363 0.778643628130298 0.489632006151360
-0.730101760804309 -0.324075782720242 -1.38661238405498
-0.641898942095967 -2.38459244191218 1.32090360436952
-0.823356729172517 4.986538190668872E-002 -1.03771279446826
0.680548506542114 -2.56208466069420 -1.63388431753251
1.06901674909826 0.238776776317007 0.196364913066011
2.91897050651558 -3.96416732740295 -1.72192847500580
8.273045988408967E-002 0.476007524499670 -0.691327542143503
0.452432191460623 -0.473435703779849 -0.263837891080429
1.56443784947570 1.697291833328434E-002 1.39589295985743
0.173742243288069 -0.371687258737709 -0.283944010310261
0.431781757972746 -0.274453398180536 -0.539075729398834
-3.121320297202848E-002 1.39358548686948 1.22306025592862
1.24567283524776 0.391123823276255 -0.431220433443043
-1.44461894353308 -0.346967808095279 0.334994557195641
-1.75471192163586 0.345052366638956 -1.71781595683314
0.211567810135439 -1.52338860160556 -0.294382623941482
1.62370895280055 -0.609568405724305 0.159925775907845
0.250878365320612 1.72803596794735 -0.640012159754985
-0.672661817234426 0.709972290956299 -1.34006442175612
-2.82452146708343 -3.80969782738383 -2.08451352203762
-0.556018164864458 -1.42724018555217 -1.67405269526389
-1.42939564517827 -0.728230293296128 2.05995230689439
1.23974187671371 2.982842872382042E-002 0.274436893860595
2.826831095012133E-002 0.264836018496720 -0.452572737034129
1.27997273952279 0.520025676098880 2.19323391542507
-0.471783679496242 0.180537168715366 0.990602230911437
1.24177936253421 3.50748519063377 1.22919161232562
0.466827552325884 -1.96577370546335 -1.10111158892561
1.10832421516529 0.721498071535275 -2.607094120732509E-002
-0.205750884136073 1.16919591034581 -0.593608791221498
5.468836696317306E-002 -0.255703988789581 0.681559040492180
0.715358002149073 -0.129754324813557 0.458543307601619
-0.962347670670280 0.612342990170679 -0.309048822726129
0.482948203409557 0.176530906488457 0.142719008000982
-3.05866713716774 4.58375684115573 1.82481392920450
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
18.5719619364579 22.8530246469837 -16.7975088843252
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-13.1882405089621 9.70410340340466 4.38733784850463
**************************************************
Configuration num. 58
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.231541424157964
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.80406461326558 0.328940400658536 -0.152973254181138
-4.733992340228062E-013 9.82945649007702 -0.250123533868119
-9.577841122892569E-015 -9.452205460754024E-015 13.8571992301402
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.51027031147889 1.31191114275025 13.5552052995382
3.90977782587264 0.896608750883264 5.26266022437035
1.29251693362742 3.77485263083014 1.62923063071022
3.87454794475394 3.28737669227550 3.52637555824134
1.32352381701527 1.63508335438226 6.64706056801277
4.02901447005297 1.33786083624293 11.9187637949538
1.15278660932285 4.05745585548018 8.31638540200094
3.46047993029347 3.77922800723938 10.3502199173558
1.40117933471659 6.38486028404592 -5.206156656009163E-002
3.84609420752427 5.82051746594696 5.01541148976416
0.690243642947090 8.76839931780250 1.85785349679524
3.30989187817084 8.27975082458891 3.25143535832278
1.42176272651443 6.55265066362056 6.71479805352164
3.82340629093889 6.05903607050481 12.0406158430955
0.524092971619685 9.05804894050516 8.21538904628372
3.09292198213346 9.61130238865780 9.40347476138110
6.27131592586473 1.52953580750940 9.197151082220596E-002
8.47968085394215 1.32236506167788 5.11956733769807
6.04496684711939 4.09573658460122 1.51405251018818
8.66978861870949 3.12419899964735 2.61114322774719
6.41866414004545 1.85624334167001 7.18530183400690
8.72086539067947 1.32288760287729 11.9314969185784
5.83995650260551 4.60088090313992 8.41988771360784
7.44352223084451 3.67937892115213 11.0327433565560
6.26093586206909 6.62214390773658 13.5664549137631
8.81500726941525 6.14483668133164 4.88596342120752
5.67705968075563 8.97793313261919 1.50424863954967
8.04196102285188 8.55302969556434 3.35638928403021
6.26901033614884 6.62802686004108 6.40396194584427
8.77196885805113 6.29539079906605 11.8161225531729
5.99627439980092 9.57067468712121 8.62824887525560
8.21726642205718 8.77039512621401 10.1690282234310
0.945390743396276 0.499779515218384 1.81308879250756
3.81034902269554 1.81394738677925 3.96284404186354
0.904081869267913 2.61125914261519 0.539891489227058
3.46977455313875 4.27353304767968 4.68571704255006
5.24805471028056 3.85743446178338 2.90364534804721
2.69729668257831 3.40476131899682 2.32983446192307
2.75568154289082 0.997713046332102 6.44037986993631
0.242877250289251 1.32906434510697 5.34012427095433
0.609510395993688 0.845900540760889 7.96485357727083
4.02548228218380 2.31552847517034 10.6434745718214
1.42830032478012 3.18637153353367 6.96538624241627
3.54696226527527 4.50885280420930 11.8699119774269
4.45705548429029 4.34222369655427 9.13349030488948
2.00792899924809 3.57875218171607 9.57113119415272
2.95014967101139 1.89216036655495 12.9657348054638
0.440301911956941 1.53777117597391 12.1917346260301
1.07372503596184 5.22962763515168 0.984771600432534
3.44359275083359 6.71066077201055 3.69195739885527
0.920095725197633 7.78472899491289 0.549890533714846
3.72721812332400 9.17261530371678 4.53791497297296
4.19551758357818 8.88258550488460 1.99899742510455
1.64149341830862 8.36976932022242 3.03480212195321
2.86336729156415 6.64263884314997 6.03104981187057
0.597591969538740 6.07168784670554 5.44675047638717
1.35461845760232 5.67539861068125 7.96931702613711
3.34743539783069 6.74356064753268 10.6499637015329
0.863124574900776 8.12180885685320 6.94226622711779
3.44803560246397 9.64393788249003 11.0297366587644
4.41516480030473 8.94319814076385 8.69495984316000
1.73898721541086 8.68789379257680 9.29637559621287
3.03820619052492 6.40542858454588 13.4679411491663
0.565682179630446 6.11530185930894 12.3831439622594
6.03419153574878 0.737580304558767 1.45913384487788
7.92763052108729 2.19871730400802 3.81587308076271
5.65529611143504 2.92524397590800 0.419812433067949
8.30983422805503 4.62422455908910 4.76559782533239
0.215695229603607 3.62827886739290 2.81969642416245
7.58423873230125 4.14672078414765 1.93571618514755
7.91447651383496 1.66033267811700 6.60638363654090
5.30869155672080 1.31906046595712 6.06387352206623
6.00931847227815 1.35970296249682 8.71166514872538
8.01340490197081 2.18653210066912 10.7181947111745
6.10775110721510 3.52747526748228 7.18525416526663
8.57445308619867 4.67257975060867 11.5987660997623
9.32690352696099 4.39318550139317 8.51772743175954
6.88218967772408 4.35488623527753 9.64001038440973
7.81818883184875 1.43514972459779 13.3891077696451
5.33055809400645 0.908383312708379 12.6842235356777
5.70009595132038 5.58207492710093 0.827150074578419
8.63770754369490 7.09164623817272 3.60108289435408
5.88716159802179 8.09488282609327 0.275135799986077
8.19994627673257 9.53874673696275 4.62038448776006
8.89401863502610 9.03766901497388 2.06757580045381
6.47315678853168 8.56940928333739 2.86656333175795
7.87661375559726 6.54377405003176 6.27375317516139
5.42198734969146 5.74425394867098 5.22600213402163
6.05298961289196 6.02381242010370 7.91456779980178
8.56020275911494 7.15264696418203 10.4766590848938
5.80582934769096 8.14744561259681 6.00355148704233
8.78351527896794 9.57785784035122 11.4239005922793
8.90464955548764 9.07003629566723 8.71014323890368
6.64573399376390 9.17429505765495 10.0359942205989
7.78119042000080 6.62193209179349 13.1390946055355
5.40783315184855 6.22149476103729 12.1780102685216
6.99515452565627 9.23785619371041 7.40803748419209
6.34236927044680 8.76360771853091 5.43064958171169
8.83300921922087 2.11837204390438 1.52443133932662
7.29266280314896 4.78169800412429 4.99992737452255
2.79440077120817 1.04969180913710 9.08238545677140
2.37971311244669 6.99768001838139 10.4716903369492
0.188925161630371 0.936458211559148 2.06907699114596
1.77300422868181 9.67622865574605 13.4676128393365
6.23816166164958 3.75310678078216 11.8872563511108
9.04345792032408 5.16929702151339 9.01162706100664
==================================================
Total energy (eV)
--------------------------------------------------
-776.553914282409
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.166327209368721 1.32693769366640 -2.02075504359280
0.874223906031912 -1.50702542789643 2.29087154441321
0.820604343985973 -1.49863873334972 -0.380291467972925
-1.75979720447979 2.86505862787854 -3.79330596699973
-3.36220912086651 -2.48627948673435 0.254897303209918
-2.55067830039474 -2.94333560135714 -0.836521246907552
-2.42394465134980 1.36785273685979 6.404114589550243E-002
0.652286237918763 0.934403370339432 -0.822118417604701
0.945522141728058 3.528162610615389E-002 -1.96595558637787
-2.41337938443863 1.02575750737064 -1.61991537643494
-1.45896458922077 -1.61614856982701 -1.61234115081509
-0.807092368288421 -0.527415101369836 0.579740757930298
-0.214010557981949 3.73734897963290 -2.15486737345282
-1.18317228975064 1.24524194969781 0.684980526341908
1.98817655057109 1.37709184684424 -0.790060672593581
0.841184228703558 -0.847728268301209 1.74479383852473
0.340378552405173 -2.25545839885196 -2.96244974362910
3.754877124523370E-002 0.523483141215898 -0.969353491169748
-0.861988766075424 1.16394122444982 -0.792815025935917
-2.19718876738372 -1.26080316868872 4.310066358927556E-002
-2.39411676889168 2.61495329862949 -0.280420209331397
-0.140996909654106 1.65189585734029 1.67142303812561
1.20757504420468 -4.85304418412173 2.06261539328929
-1.91423229103553 1.09832803067138 -1.88598593801334
-2.12436014482035 -0.674907987867898 -0.879229275399382
1.58073220902607 1.07968656344004 2.93210079548556
1.01277043798547 2.73602340653170 2.48951064122669
-0.645356489081567 0.611690344561915 -1.88889308979836
5.931944158622294E-002 0.702104062881362 -0.768683046156436
0.772352675835432 -1.66659950868967 2.06147635529722
-1.52554465048738 -1.22922213789400 -1.91987452387619
0.208915927373707 -1.67293162791473 -0.526729667218000
3.60766101238875 -1.51985147854819 -1.15444503258904
3.280597527524604E-002 -2.44348750769551 0.576511499121094
0.788682233454172 0.414501922574026 2.264197563059182E-002
-0.865409875453388 0.860647414803317 1.96453601748063
8.062193202148996E-002 -0.244635710603226 -0.224771095773426
1.21696333988628 0.382116831844370 0.254721206715269
1.11419591051139 0.253441108880398 -1.26398424152059
2.47915683330165 0.457390665069852 1.22204211118676
0.325620121988757 -0.981826664293139 -0.306756690669144
0.971907453208963 -0.575683019121906 0.211118201357964
-2.394457996088309E-002 1.17416675896374 0.420002572370160
-0.868889874791915 -2.84490389375476 -2.48224387017469
-2.91022037588836 -2.355023089800427E-003 1.13249883312154
1.05794372057819 0.345698588687084 1.30251708307950
-0.758957907377293 0.114493123571664 1.00076073578059
0.199737888179749 -0.908336371632916 1.43026395828076
0.146500720655802 -0.508092359590410 0.749100606348185
1.16084926420949 0.301238723433319 -1.36419781740539
-0.211527198125185 1.30111229976569 0.893014030356910
0.324276642001264 0.969007777479178 9.744169450115879E-002
-3.64330357227866 -0.818226383761660 0.836910401929713
2.48364718770881 -0.457716437741770 1.21652009394971
2.49748940354630 -0.889349963676355 1.01863664009935
-2.79860123904629 -1.72064506785651 -1.42146335122565
0.519024711621568 -2.23586734727475 2.74781993385500
-1.83479471220697 0.859859304655673 -0.450976331432179
8.650373016958600E-002 -1.13885497564006 -9.700266527152895E-002
0.428240933748086 2.34620294358157 -5.127898013271290E-003
1.82351000951519 0.665084726426009 -0.897300355918072
-0.796508196619823 0.158374657482526 -0.358013736237227
-0.955603057450752 0.563246022168268 -0.488154475560137
-0.297016435217220 0.468873618169533 0.681344117360277
0.106853533539197 -1.75136566788868 0.500734520015682
0.680170526303207 -0.223424737745899 0.458143260868344
-9.199634903879660E-002 3.23951160268104 0.799505876795390
-2.46423452363677 -0.369037854219884 -0.328563770756848
0.145506822604687 0.503209688704131 1.51119604478108
0.410809985415549 -1.372203343620312E-002 4.860064536420197E-002
-0.666240741396126 -0.224811262178084 -5.682367447526929E-002
-4.216558944875536E-002 -0.817443042349659 -0.456951754152097
0.308163028498177 0.777499237321681 -1.00597778093548
0.197780888951845 -0.626373883521003 0.850181595064455
0.265865796887318 -0.782174748103443 0.421607807519920
0.713310133070447 1.04098266298749 7.344515855764749E-002
1.34311729612794 -1.05060167436716 -0.629749191774310
0.876340364213832 -0.252274145035852 0.387444301115050
0.298790810342433 0.386016990620024 -0.928443988515618
2.56667126332591 0.395175738827788 1.53790676311005
0.709169835848108 -1.22198944613967 0.831677644303751
-0.774859942718955 -0.737754244753131 0.302600202119272
0.851043493199398 -1.68843051976928 -2.79852537742935
-0.193614763170656 0.528830297848383 0.590985929727842
0.671106589096738 0.403727058887065 -0.202295073040853
1.26494286228786 -0.524842358449769 0.680016284575313
1.06706725314346 0.208773790865154 -1.81642255556789
2.14646298190320 0.514878401108655 2.01937345283699
-0.388197054001954 4.62144848224475 -2.40488297493377
-0.958431784787238 1.26300418431206 -0.529176812603999
-8.017894728202657E-002 5.835160292893174E-002 -0.126361140089779
0.284412602555978 -0.896018602086042 -0.182519725234349
-0.478132853997066 -1.696010243997244E-002 1.00209358235221
0.933613509414378 -0.965481320466254 0.852271168246656
2.11904834493270 0.155275145629849 -1.13827747574181
1.40447018848883 1.35237629911264 1.11916085214339
-1.39813401264988 -5.697349777944137E-002 1.67616702773730
-0.438235641194871 -0.873383832410092 0.852879569421943
-0.163872314044091 2.601377587222200E-002 0.512279611702978
2.17088952945543 -1.31004934908008 -0.705827481884423
-0.114825093499601 0.639501002284876 -0.376762683598801
1.72877025681630 -0.303638844756224 0.370648691265199
-3.53798320937487 2.68910958823140 0.946593109948721
-0.152562300330155 0.664275716794562 -0.404030084949374
0.360203104986703 -0.500580395046101 0.309968242113835
-0.283904652513582 0.331029864978473 0.176291356472375
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
0.127383429987020 22.5039407934033 -15.5942607764123
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.5417857098943 6.76395683171637 4.48205368755274
**************************************************
Configuration num. 59
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.231541424157964
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.83065871552591 0.311140340954999 -0.166179021359201
-5.822284629188941E-013 9.83995425679837 -0.265596837944671
-1.670975377421281E-014 6.084080558760893E-015 13.8575212974645
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.50175448983644 1.39460027105540 13.4170452473045
3.93443637709220 0.810951164239181 5.30705555696266
1.25455578051178 3.75773842627227 1.65761428940362
3.80314378316235 3.33026585375804 3.46317685104387
1.27407519310871 1.51874676082933 6.72044330616752
3.89766641447264 1.20707627576331 11.8441157743276
1.14730082555113 4.13554603653625 8.33483834334072
3.47362531771164 3.78195104912389 10.2886303191594
1.40862145355534 6.40981921371489 -0.158911918842846
3.81140835615783 5.87221057304430 4.88991139853949
0.702502739445237 8.75552894695023 1.85150087408798
3.30732255518572 8.25584654688841 3.29539405688135
1.41573419940778 6.70454356847883 6.64787852257452
3.81612523394384 6.06301116259784 12.0269065276189
0.527124796626237 9.06045480625146 8.17261525708656
3.08358386420978 9.62228418580172 9.36081802758039
6.23323473323870 1.51306387024771 -1.557157170303861E-002
8.50740841470376 1.36457589183994 4.99383824023250
6.02264957839462 4.10963006396550 1.51958973757393
8.65193339275129 3.06000687978530 2.54333614795337
6.37157470475004 1.86664421712906 7.10966950909654
8.68700796960720 1.38770189403639 12.0560207535163
6.00824406429675 4.50144483412534 8.32378154349168
7.41364537469362 3.67299283211636 10.9021359159078
6.17874271946664 6.57713467851229 13.5784945010481
8.83035129552615 6.08569475588884 4.99932276386404
5.65316358055264 9.03001643618784 1.54631795176654
8.07091747841851 8.47755524461485 3.19491578576686
6.27300230521967 6.64237469341137 6.33941928538894
8.80046197936701 6.26985283350876 11.8334216135795
5.98182029854560 9.41879578404387 8.48271565669487
8.23950964829776 8.70460153972009 10.1865401366740
0.856404127523641 0.552568436488146 1.92187064904972
3.90438686069352 1.71789851579422 3.96166855155688
1.00143359376656 2.61550284465883 0.585120980125684
3.40522123098577 4.25442837458237 4.77481789174552
5.22628601350089 3.84008759708913 2.90039164630450
2.76532942128725 3.43855462265380 2.22459550243759
2.80151704444670 0.956842158604903 6.48970170059180
0.368758571556601 1.20006277630151 5.46168919483812
0.746267245665766 0.729265116876762 7.95790147305386
4.05010433834549 2.25574058928963 10.6278102402791
1.46123543457858 3.18018482002950 7.05742251471317
3.38842285583676 4.48340119445548 11.7777324242953
4.52360501264319 4.39270479546778 9.20593235814420
2.00591859480953 3.63768433142780 9.65293884988804
3.00514571724125 1.88761647635017 13.0238689757536
0.453212112385862 1.37359246184795 12.2369738846359
1.12960571164445 5.21577456325860 0.992515306640744
3.59024500217399 6.62184465490292 3.44171787165661
0.885193820740307 7.91087043242224 0.470557536900291
3.90792414734384 9.16550023160695 4.49910091525869
4.03328413498170 8.83906263159183 1.93423108227971
1.66311855294206 8.42127976893666 3.15313972602494
2.96988911555705 6.56971571799299 6.09834602211670
0.573109974002221 5.91319414937394 5.37737331353184
1.26545554693570 5.70135338581266 8.10160890081841
3.22941195617461 6.82961933399734 10.7025658146988
0.773742795685258 8.08815748245306 6.85229166382998
3.35723191869475 9.69225730697472 10.9826958590434
4.40476735058193 8.99512268168791 8.57436833257396
1.76912809240953 8.69347482822227 9.22625903780287
3.01850376286008 6.50941592881284 13.3959096555793
0.584278285663970 6.11929338827230 12.3345576277974
6.14691625779463 0.686629798499309 1.49517052750554
7.90928710586188 2.13724701315543 3.74736464011589
5.75999889612666 3.05786486600438 0.364362168256262
8.21598430570154 4.63913154979115 4.78967729936026
0.243184547432040 3.58005267122295 2.96102391265902
7.64878537635349 4.13702378558827 1.92814255725382
7.86618422181239 1.64953549842495 6.54400154960185
5.34929765694557 1.21368801886268 5.95777663759828
6.07827210866520 1.42238559623952 8.63174521102099
8.04010977344821 2.20064829217710 10.7572774202310
6.09884053653859 3.45327312171746 7.12560689318896
8.57721010757607 4.67395875209630 11.4429851105248
9.43089646713238 4.30600364981319 8.41219923416973
7.03137831271500 4.45099056619315 9.51153780957880
7.74220493517607 1.55886805844604 13.3714123892647
5.38626235952558 0.942796678791594 12.7148148808000
5.77363201228849 5.53459832201929 0.888733631874781
8.54602630780334 6.98508603817456 3.64731238987024
5.96639122626589 8.07813663749857 0.243579198273763
8.20200874302769 9.53123443711041 4.51859402080628
8.86285565280664 9.06206008898045 1.97819978550202
6.51515950175485 8.48563467673034 2.79899789045313
7.86551362067125 6.65223906105903 6.12489518319760
5.49588773115001 5.78383515985370 5.25028442962928
6.06920778799481 6.14728542924750 7.86482731200982
8.57239902964332 7.05516240490494 10.4278069138371
5.92491157738272 8.22867687934134 6.03707909728365
8.81626639634933 9.62386319509812 11.3374813446820
8.96314658494555 9.02138509919339 8.66903300659236
6.61147954408574 9.13756609586265 10.0111511144126
7.80465380669115 6.78809497888576 13.0775034713962
5.42572029844956 6.21874081503378 12.1919867430817
6.63464965497145 9.00703309354958 7.37706900111876
6.18242054384680 8.54126433159856 5.16815968872891
8.84643715149894 1.98204758400595 1.59028830200059
7.36244617363637 4.41717926652900 5.19427175278154
2.93589917434428 1.15864278821833 9.08679225348090
2.20459114554354 6.88010992206001 10.7095959881727
9.735762772969070E-002 1.02549981319545 1.46003974214990
1.70110695212976 9.84317929110008 13.3167678401862
6.17079206224154 3.64139277988911 11.7723716274356
9.00677517078769 5.19606086137628 8.69541430239549
==================================================
Total energy (eV)
--------------------------------------------------
-776.639647075925
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.84851349984555 1.39522248432566 1.77906695753865
-5.375530280395228E-002 1.70822132814727 0.935701502230503
1.29926561356897 -0.288231169300754 1.39314648909671
-0.749235978332453 -1.67091930624969 0.687928077012426
2.39678701190584 3.27598313910982 -0.557956530691868
2.44840061915652 1.84670491133497 2.35294096920066
0.947234901892714 -1.43926586429573 0.151264446529900
1.25249732065412 -0.899344682953307 1.045070481800053E-003
-0.102142163613632 0.504624824599040 2.26941272591928
1.14325121150008 -1.79761027733554 0.244715052020483
-1.38004775156244 1.36565999915521 9.727484768184472E-002
-9.888830984081631E-002 0.351751458150946 -1.09728308576045
0.562163837293930 -6.06409363621881 -0.137693392430050
-1.42328174749350 -0.821539949346966 -0.800967478401415
1.44136348882668 -0.798637519483723 0.294712492091306
1.20692822620334 0.346893380751273 -0.692146024357827
-0.447395454746445 1.29568296811962 4.48360660952120
1.31200555339354 -3.15737372175802 2.98174411045656
1.98781687572694 -0.414011499484585 1.51040382693771
0.150326730711808 -1.938593598436400E-003 1.04947954784173
-1.14267556148804 -0.944881316509716 -1.20078315697555
4.325354980183015E-002 -1.18114526118711 -2.19252630593378
-3.64660789353077 2.40198302197319 1.97800870868916
-1.04117828291958 1.57483157315049 -0.251778588196166
2.46595266360553 1.03589797951017 -0.379083601286926
-0.325770456975397 1.21854888343580 -1.70763925897697
-1.14386045876407 -1.15756656386483 -0.355947289940288
1.754247355789341E-002 -2.594706833512581E-003 3.15897868336256
0.794295405905853 1.86686787653908 0.328399773526394
-0.704174743332233 -1.34118208523990 0.562461309246731
-1.74883608589457 3.60557118147356 4.10601361932572
-0.932301851502479 -0.970193155048960 -2.14564924394327
0.482249698475221 -0.894367830436819 -0.208416040136688
-0.860409825050669 2.13100756170112 -0.747415078698781
-0.530918706056375 -0.861307990186028 -1.76283189956035
0.232816754060981 0.934411300268657 -0.648343666165795
0.357694989749912 0.115303256568330 -0.219033472890604
-0.177292196332836 0.532860411488228 0.213138208373028
1.654119634749327E-002 0.229774750310743 -1.11886814270337
-2.79569319902538 0.155995864587995 -2.04053265583855
-1.52934819950840 -0.725582143271556 2.10277409432498
0.320062601265579 0.565334286812147 0.344396819219259
3.343887102975444E-002 -2.01400107483182 -0.537662320459983
0.615856255884172 0.448667122405101 -0.385063221286692
0.795417183248129 0.117973021834273 -1.14625781973992
-0.479469602125150 0.341088239636596 -0.484103956894967
-6.711373914186951E-002 -4.356062187185553E-002 -0.495535267210014
-2.05422031559532 1.19893278697041 -0.884640562869045
0.109667166255118 1.60818338715344 -1.01269218991915
0.160953344674410 0.865963673410532 0.889178859000648
0.918669200129608 -1.91879981643191 -5.061972247907111E-002
-0.532741932419545 -2.21147336505340 -0.341663054607127
0.754120206494291 -0.135829975642341 -9.748069724734264E-002
0.201879879599099 -0.308170920844500 -0.743269367967410
-0.150617224820968 0.456410454315680 0.220480691660483
1.43812497128365 0.585300993001352 1.98159923065093
1.51080662681454 3.89579663754222 -2.92788391891285
-1.53230568995474 0.451423321575257 0.208611101572960
-0.767826183653157 2.47445280476163 0.692676843240221
-0.172977738553118 -1.09214611734768 -0.159579720946073
-6.933421683992629E-002 7.152894076207274E-002 6.126233802899643E-002
-1.27715710988288 -0.143110928879144 -0.787986608804036
-0.383176842586035 9.913318534314516E-002 5.912837415378462E-002
-0.588120958905270 0.185661959887351 0.282704039329871
-0.206994821022691 1.16346184873248 -2.06593626841403
0.705618081687526 1.30483522299726 -0.630807169054405
-5.107407743873327E-002 -1.69638692887219 -0.783294530971073
0.256706965899894 -2.36636785578569 -0.686643786641489
-0.490217231064788 -0.548749598691642 -0.637074936565466
-1.70052578648909 0.264923046980849 -0.542680354033023
0.894338736280712 -0.138021562932535 -1.77808632095018
1.31533319180191 0.165568100660809 1.34511254421434
-4.188854282262562E-002 -3.03828102155916 -9.068469052359045E-002
0.575061587347793 -1.01004165510243 0.921698908129590
-4.962799096664178E-002 1.64831157984974 -0.558464092483364
0.423652868004425 0.940901628764968 1.37679864177618
-3.37089600265774 1.28836522860995 1.21703618570040
1.20536703183574 -0.981855846508892 0.748397986900798
2.80457478314289 -2.106747781825890E-002 -0.740273817130719
-3.62313061447358 -1.31626905698052 -3.76215527382566
-0.187075275938876 1.75443566931475 -0.688426011361972
-0.218309356488349 0.618501213937249 -0.512872711897415
-0.864686520826008 0.776480158164997 0.493097733778444
0.342806355423652 0.890309300552589 -0.692070056076659
2.55619321420703 -0.312270212666962 -1.44000151244600
-0.924195627486292 -0.430307668695476 0.441242385476174
0.542898290343419 0.493045232063551 1.45799554875064
-2.62391564798422 -0.570225159665431 -1.05891958577412
-0.579700039302373 -1.60904509752157 -4.897339718545799E-002
-0.706544995928650 2.41252326142334 -0.201777828525399
-1.28342578036906 -1.15244455180409 0.191498245805493
-0.110125699815834 0.598939113506009 1.12239812101387
-1.34333323266374 -0.258429286805751 1.70844507384502
1.60352909340776 -1.01244433178293 -0.812413058411315
7.956635410010336E-002 -1.43182324835614 -0.544824360255289
-0.704344657406586 0.213997947030103 -0.102255796087373
1.78979158714956 -0.708964914723463 -1.30477032876500
0.202987447629348 0.345307794703734 -0.729596759112486
-0.506015731340410 0.252364278873938 -0.255072989440819
1.089624104170026E-002 1.610409094100066E-002 -8.768571478401935E-002
-0.325774493520392 -0.746802671201070 7.280025711507450E-002
2.08033356426823 -3.591470287976867E-002 -0.177165377554868
0.626441395049091 -0.648598512404019 0.958076056507912
6.662452943114935E-002 -0.972650438519633 0.620107593426618
0.765750541207386 -1.123976967854582E-002 -0.373913517837056
0.740155597053550 -2.08465220210867 -0.434511130403230
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-12.5363553481512 -17.7743191909173 -11.2231398126427
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.65894350747018 14.7782615421000 16.9235379925293
**************************************************
Configuration num. 60
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.224900143268003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.84641587388021 0.296602235459556 -0.177042860722448
-5.858350884919383E-013 9.84435634153081 -0.271994875359464
-1.728889962623987E-014 1.333452769472430E-015 13.8595431299077
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.57018700875316 1.50745334077070 13.4514355020783
3.97491321540913 0.793078990755332 5.28124175326560
1.31334845672774 3.76240301567452 1.71110000504240
3.76074498848148 3.30127484427035 3.47587135939782
1.34135712561885 1.56123238060105 6.73449821204847
3.95727851490227 1.16539587151093 11.8608517105869
1.09028005517278 4.20727044916864 8.38546009550597
3.50949621951616 3.74890320330427 10.2647444980402
1.38002723283105 6.43748858240569 -8.787418485846261E-002
3.78590930756433 5.83536261027735 4.85483949658162
0.692014280155479 8.70653551402292 1.84844557495594
3.37967000714936 8.27444220450722 3.28199974973932
1.40239392917113 6.51308334225110 6.67288783514451
3.68763486304329 6.03886719296688 11.9990270487072
0.508336849875482 8.99668550478177 8.13362212412926
3.07772113968859 9.57369084313895 9.36718430871134
6.18197832573299 1.51546336303172 -4.833435331076413E-002
8.56425877617239 1.25958667353190 5.05551227188049
6.04032954109526 4.09712542555096 1.56187381089602
8.65827099367047 2.99657478905919 2.47974559622498
6.30613647417980 1.85459809556086 6.99764928157483
8.61808614232156 1.36243913958139 12.0099666254222
5.97511464949675 4.56662723106875 8.35385003703174
7.39101513595549 3.68231127977152 10.7304768844574
6.25713456987402 6.64200742062354 13.5656228460666
8.84495637175264 6.04324449024763 4.91888260861103
5.65677361343582 8.99992669725010 1.54640071034669
8.04495775885422 8.53030159559002 3.21757532166882
6.30316098615933 6.68803730638692 6.28481330560346
8.83918076971871 6.23219766201810 11.7792526499671
5.93968350428207 9.57869719895916 8.61165030378330
8.24411851754443 8.66630151085422 10.1113258305184
0.878410409039320 0.470803244298095 2.09376982482585
3.84182427834074 1.78265338673889 3.91539497392772
0.967538813960355 2.68820300042560 0.555197179345627
3.36787417739057 4.28843535152686 4.75670685308391
5.23672703178160 3.72753047791673 2.91159582532179
2.83238308811346 3.69750565718352 2.23147329408163
2.82689668476728 0.989128232152176 6.41286367268676
0.301724880217588 1.15050003654740 5.49178393136144
0.762078376865236 0.774388702521159 8.05155010926292
4.03008038241474 2.31321775342661 10.6428870307422
1.49785803933040 3.11639272192042 7.25418351876023
3.36566018705356 4.50138360386107 11.6533606575508
4.64429822701021 4.40192560110737 9.23281139969171
2.00008292703760 3.72185361286208 9.66742111997345
3.06032529788651 1.96981284029853 12.9311034941319
0.417108816976002 1.52932910557365 12.3708190862159
1.19670632642399 5.29027295744345 1.01086123129018
3.64130223479008 6.60692915809509 3.32749793565264
0.957859151956177 7.78326639678398 0.535263829232048
4.03426965930137 9.08619993832047 4.50636158896762
4.12805305863671 8.76148542354390 1.90592943728495
1.71647195836456 8.46541595419660 3.10749243250339
3.00367376049386 6.46192232447901 6.17544906389788
0.562922706434059 5.75945649518266 5.54519928262281
1.40407356052788 5.88804903818882 8.12941798029447
3.19176412771702 6.93389745664703 10.7770771661085
0.716786774846389 8.09532231442725 6.76756129129283
3.33811075830777 9.59430980099658 10.9916380540905
4.33798435977663 9.14750722359993 8.47658968853477
1.68670778811098 8.83228482147619 9.18349027615879
2.96269515251061 6.62093873830584 13.3356727066869
0.582423430520502 6.14691079308791 12.3225901055764
5.99064300537295 0.658638318681045 1.31965174091529
8.10144792229074 2.15142772126721 3.70249104387251
5.87683067023758 2.99176993922107 0.381492851963292
8.30181310752171 4.45666105889899 4.86142335076098
0.214806665198030 3.51714312118026 2.91460374147793
7.62341984328815 4.12564461358731 1.85279237890813
7.80585828488031 1.57835814131691 6.36372455461612
5.46021184328595 1.11134486845460 5.94136278666157
6.08147727107643 1.28377049767602 8.46987436125750
8.06386277418088 2.16205123647866 10.7830301421902
5.99838749992874 3.51556570148703 7.02292691818769
8.58038619292358 4.64387455054347 11.4580922142613
9.31009236281097 4.27951972928107 8.29675119439820
7.23288409153933 4.47979235897904 9.37834084465817
7.78297294319853 1.61873275724393 13.3494464770262
5.39842343256693 0.944697476311484 12.4427343655074
5.84726264223424 5.61669734128492 0.997092065318199
8.50272859706102 7.05289671113423 3.65836633359415
5.85826448723325 8.12491919195830 0.273950251438632
8.31021055415936 9.53426704387521 4.33616249104354
8.94946293584245 8.93223178006593 1.88076507866282
6.47452163446529 8.46563378179120 2.80225536855717
7.94364471012485 6.69944182998208 6.08396580659377
5.31001238566418 5.78691264877046 5.26067318566326
6.04594529583457 6.14609671362060 7.79035255486201
8.53182652359592 7.12790304081089 10.4012728277916
5.91558770517097 8.15237116644045 6.08902622949891
8.76947541722602 9.57564201029264 11.3009439871190
8.93431385920424 9.16050553779124 8.77700008123683
6.66657160930662 8.91803675063187 9.96458222953986
7.81470966099518 6.73269965140698 13.0084395302814
5.30681986748442 6.25213724732652 12.2575382089525
6.77627813100311 8.73750814557348 7.65608069936697
6.21910294113550 8.67355007304265 5.35732438000214
8.80597182396275 2.08093710270960 1.31831990464611
7.69444786946580 4.36715001597080 5.64863548914772
2.74626218090795 1.03963341429889 9.16372599486978
2.35681127238629 7.19979225799345 10.7203064360848
0.106659981509364 1.03055089930943 1.78267738247400
1.81729781998185 9.89068621664458 -0.273614011207383
6.07910219167498 3.43134916431111 11.3070502672533
8.74879939795738 4.57548452004464 8.98122894602430
==================================================
Total energy (eV)
--------------------------------------------------
-776.407714372599
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.754106156792270 -1.14076084548371 0.920723256642717
0.410041352488014 0.782598171369677 -0.558808443594218
-0.592765532626556 1.58532186275404 -1.01265521751520
0.869521225039346 2.09823149819645 0.307006788263268
-1.49552305513653 -3.402626644285175E-002 1.03439330081627
-1.73209524035587 1.06763287639040 -1.82836649821078
-0.447025077503772 2.640700329762885E-002 0.770214330263041
-0.124137078596335 0.362227011416830 -1.47253135168410
1.52672220422578 -2.06474438258605 -1.91336877942330
-0.809515095431414 1.02793830831102 -0.491574301093676
0.526247590483956 0.890021696256986 0.239776266441090
-1.40313011266124 -1.67580376791697 -2.20843869753507
1.28916661740402 2.84504347501834 -1.08711843576174
1.00592191261871 1.06676229720521 1.11941037267489
-0.885577232749562 1.90480404772944 -0.630063574750214
-0.329147466496470 1.45234473305493 0.370674012855381
1.09269712207583 -1.27609702914860 -1.07813070421459
1.29446003706933 -0.117818458635077 -3.54815252867853
0.639418543104852 0.936551563272981 -0.280746254538691
-0.457549613733894 1.18150317701235 -1.19854135632759
2.03710974673320 2.65485853615721 0.296501035868940
4.22551620559696 -2.51976773346039 0.234660586221912
-1.08267783830757 1.54881675220795 -1.71812584226097
1.73038291317561 -0.791861605611529 3.09210641646092
-1.00722085746107 -0.405879109715030 0.219202197567949
-0.784050832421775 -0.265848264549455 -0.389355048451175
-0.656390192890569 0.519780895490499 -0.386228854854638
0.706977303195273 -2.21616153687037 -3.45442980011904
0.402318643317552 -3.20973605240907 -0.317035132791784
-0.679434848573286 0.390409091304192 -0.127252693477643
1.14863784964106 -4.23784447869513 -0.619905247841789
-0.612430291472070 0.258767563102614 0.438479372343134
8.142161882196158E-002 1.19881807964409 -0.579184336386225
-0.437287827873410 -2.16752392995066 1.81309763545685
0.923014333265184 0.227044182062014 0.447151114935804
-0.466178635155668 -1.72797119246146 -1.15244213363469
4.672949585140510E-002 3.774068744215132E-002 -8.997197758735596E-002
-0.575850257045143 -0.646791579285641 -0.156593481363395
0.523209569730477 0.198409093001788 -1.01278470093954
1.35391018483482 0.943566569090380 0.467393426279957
-0.949034111000989 -0.904409140086405 -0.883675171787978
1.05383643355348 -2.58425946122118 0.451129454038673
0.197740340698918 -0.256119558808720 -1.70274618765440
0.353019362477192 0.746100766559857 1.35534669637211
-1.16860502350658 -0.378230301540337 0.387892058187629
-0.375006796639324 0.669031233634048 -0.702109625249097
-0.791422981303555 -0.198691545946177 0.721779234222779
-3.18349786840514 -0.788062899377351 -1.69537614617033
-0.417604042127766 -1.82173333932352 1.03569384754317
-0.334415912764161 0.775414387443289 2.59389806008159
-0.776307062951054 2.95587103233251 1.50877137856719
-0.556416618970827 0.743553022896632 0.476449475496787
-1.98813043114882 0.480664571027365 1.01551136356187
1.42778941707068 -1.03557051604341 0.342154276743978
-1.23405455728185 0.550827714466453 -0.691039939773540
-0.658065817079369 -0.495665417350342 -1.01081591503343
-0.503448419431274 -2.87878319710781 1.18223329137682
6.09666562834266 -1.53326400789824 -0.942584832715929
0.691745987518719 -1.38780537465975 0.721867474883378
0.832299154863631 1.35661684977576 0.569505998065418
1.70750112628402 -0.480747525805996 0.225402233765876
9.956233766332077E-002 -2.71730900035619 0.903640439760466
-0.752938326031267 -0.841938745052521 0.427235400082948
-0.597283202200490 5.276897146232813E-002 1.01130931906862
8.813193157390906E-002 0.297092428860152 -3.537891725559867E-003
-8.521300682352408E-002 -1.65339599973488 2.08942900743868
-1.56934386828769 1.56784001295683 -0.142847762764683
9.107132552076082E-002 1.22802579232769 0.413015965011755
0.680904539350668 0.262151154643786 -0.251819827548351
1.21086000196249 -0.783228133004166 1.21535089860882
-1.60133449325763 1.04397466893672 2.72304007069243
-3.24337704855667 -1.38473264895727 -2.42864900607626
0.191709333726827 1.19491263826101 1.09340030115276
-1.11260001452348 1.88493156398163 -2.15147596672280
0.723693351204192 -0.412604810200260 1.42729254010877
-0.971623256133432 -0.238783073643494 3.894502759937130E-003
3.32116042874901 -0.640508502437375 -1.98680745188153
-1.04274085879823 -8.522661801966322E-002 -1.45681473658204
-0.900191293134174 -0.727203650300406 0.394729828494759
2.34259798560961 6.352937786712469E-002 2.22589192520075
6.647341916576187E-002 0.706568925658622 -1.49973762921633
0.764565170990170 -1.66154757530280 0.214216016252497
1.24427867305619 -2.11748823724431 -2.64708250679272
0.246984530405604 2.87084548291680 3.17819719218526
-1.82376900073588 -1.14338345223412 1.19469117331288
0.994707179418331 0.227128196913455 1.09615176259111
-0.865990378914701 -0.477097412219591 0.796492929264556
3.21509801184678 0.715245525245389 0.983020991017534
-0.205868533586003 -1.68092572191204 0.500273128748560
0.554429727355230 -1.92272485790557 1.24178890256873
-1.95185307615395 2.68564975284032 -0.494138068946998
0.201930743523118 2.25458422301931 2.09408203223894
1.81823576438244 8.283646632857883E-002 -2.59694295466273
-2.14100811217323 1.31251646462699 -4.873561261327951E-002
3.091010542511594E-002 -0.679441769421238 -0.112286183161027
0.307702393015012 -4.852067800059512E-002 0.415030766218736
-0.601971726579601 1.43084777140218 0.885965035586279
0.265686479200046 0.611473384490929 -0.710899885950818
-2.331844955332334E-002 3.362084668710465E-002 0.465727348908194
0.460904416226002 -0.290103913114741 -0.894718508833781
9.518550013351786E-002 0.664803057306484 -1.804525523904272E-002
-6.15203531939313 1.94596959272246 -0.488961451186742
0.475090744517076 -0.648306595565600 0.159233250269330
-0.150330393415509 1.19063261157676 -0.300574651306656
-7.761698464018445E-002 0.450560302845931 0.423816513270407
-1.07531634346241 1.12507321577506 1.27236942493643
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
7.48718838734437 -6.83519240754900 15.3777581446519
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-15.6109102714767 16.6511549359834 9.93375108529734
**************************************************
Configuration num. 61
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.224900143268003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.85797128557072 0.265445231999961 -0.175388285562520
-5.724467560289521E-013 9.84555163929016 -0.275363759244858
-1.708488731198681E-014 1.629985934500109E-014 13.8622835014414
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.61630501630348 1.57689481453509 13.4968819734700
3.98159641843471 0.803706431195721 5.15159788678165
1.36951470372773 3.77790736585870 1.73312548882171
3.77679499591716 3.35462208624193 3.46539027450686
1.33811099234478 1.56478343388278 6.80405263482935
4.01845826686510 1.17724861890391 11.8157969361570
1.08533832854209 4.24221016425908 8.39511456522205
3.61355546981166 3.79437358494874 10.2219729571288
1.37080631619961 6.31155923615685 -0.118172572225136
3.81188058876168 5.84971140923894 4.83750349379254
0.638047471616392 8.72498153362745 1.95586994899034
3.32586262516666 8.23346803694960 3.23404550753180
1.38000960753965 6.49316012649369 6.60540289266233
3.64654597739274 6.09579178202148 12.0487705306491
0.510857223276342 9.00792776580495 8.13123540506044
3.07864205003826 9.61957490223503 9.38454171511606
6.20583796330278 1.47239779535128 -1.944826673900928E-002
8.72120461373518 1.30482045769517 5.04708622906272
6.02817042668502 4.09952915603811 1.60321217870807
8.62966108790941 2.96464454936054 2.49333870316604
6.24495329654580 1.92605629152898 6.95612157480819
8.72323391036461 1.27928063146209 11.9863458345230
5.94233832887667 4.63271942761540 8.32601035062843
7.50731798993493 3.67895211418139 10.7380017288224
6.32171603694637 6.53938777866883 13.5658629205980
8.80556638167624 6.03958259635815 4.81400633445418
5.60396838562634 8.93856541291823 1.54345734592987
8.07756233558541 8.53986241906330 3.20502795227660
6.37088328561350 6.62166345556890 6.18515667377175
8.81697563744907 6.22092633020442 11.7265393205453
5.93949163905499 9.60151998140437 8.59736863512165
8.22761994283906 8.67567354805108 10.1734102741701
0.908797762727434 0.486123537045217 2.11369173682793
3.67590695812677 1.73955588136986 3.85740556626911
1.03019833029813 2.69211945634978 0.564541001984915
3.31987736584136 4.26081652895200 4.78236802038465
5.25942214755952 3.55571123497398 2.94191037171833
2.88721716821242 3.72107232540080 2.22600228119120
2.73862741674331 1.06158103361927 6.21233970508472
0.387446188303062 1.30935978635773 5.50804392898082
0.691024273887424 0.762043292103394 8.05691699324027
4.10729377205713 2.19621806521597 10.6138531760612
1.52292211386601 3.10722035336323 7.22813576549260
3.40253973644305 4.46603654200485 11.7350881078888
4.54835214995642 4.53175055000039 9.15623624710247
2.03687952961268 3.80895158483338 9.60787875170917
3.09459380519651 1.92031869266671 12.9578097780675
0.278956134003238 1.52093771316292 12.4520156176386
1.17213201679751 5.20439503985396 1.00520929090212
3.56960118377179 6.60114821455952 3.40785432498014
0.989198443520288 7.71043436875439 0.650152392417213
4.04359600278072 9.08260221491948 4.40402293608230
4.08367191065268 8.75442646297379 1.94962797080561
1.75923704557627 8.34576027953217 3.10951178696253
2.91068786268779 6.45937147958290 6.05590804792030
0.497613507499347 5.60823743787149 5.55672011257714
1.43690868129457 5.76585179747273 8.12953158977413
3.30375550865670 6.93409818718790 10.5689630767011
0.652163018262822 7.98305669998720 6.79847706404760
3.39612525258874 9.54599010520143 11.0779527244826
4.36491666651478 9.16776080620379 8.63679112859273
1.67902497852093 8.67589122884158 9.24561618926299
2.91785047257539 6.57742327678857 13.3936454910889
0.576045978396462 6.08842411924892 12.3656464462790
5.96460526610128 0.566010935188810 1.26967339926788
8.25278923468571 2.13550510019988 3.76621798167535
5.88073579581287 3.02124040349733 0.381486581310192
8.36926514418029 4.55161252052051 4.83579991480380
0.282613346067221 3.38375702093702 2.81998217368819
7.59911991436760 4.08770759089613 2.03325877426745
7.66786215343313 1.58260174954879 6.29343941949195
5.31260403748003 0.997323725690759 5.91946667386739
6.05966017723826 1.35646577025798 8.46164871065050
8.12305525151430 2.20536991458536 10.6961037427893
5.99689877598792 3.49596428605900 7.14854490681719
8.49213684627783 4.72271035387427 11.4907871514195
9.32193083503389 4.33852080697093 8.13339502354589
7.18826106667045 4.41426192983761 9.25620519722804
7.71125090891688 1.60969463239163 13.2787713133666
5.52188970450944 1.02761176640108 12.4458324140143
5.95573190229694 5.72422312101786 1.02435376281680
8.58974199197869 7.06101981108738 3.63926049525184
5.95693048974779 8.04174921857469 0.230536902246565
8.28837911158699 9.57599911935288 4.34331496485696
8.83893882378266 8.69396284805413 1.80220113625198
6.40719850183317 8.48068026173799 2.97390294275165
7.90632073758129 6.58823206055718 6.05816950169596
5.51461034243304 5.74082764957709 5.12745372186039
6.14986809563048 6.03718240696803 7.69156977176556
8.59649221195803 7.14391187846242 10.5186893532829
5.79761231005715 8.16925545176911 6.10968821369289
8.69804848060442 9.56175476767033 11.4538608026093
9.04026428462404 9.14410805867719 8.83360152014442
6.66430603364628 8.80922496545862 9.87352157032974
7.90682461680720 6.67812153684775 13.0335708220230
5.26566773795306 6.21921790404227 12.3691198135069
6.90636258651520 9.27562706714940 7.52952122329714
6.20394397341547 8.85853240122439 5.50407676848413
8.68760909170239 1.84017311964282 1.52638781324625
8.17573795275267 4.14137019334132 5.73546141751303
2.70726826283546 1.11232536261668 9.14492766002386
2.38779708179825 7.37864737435122 10.4681347089557
0.199661241443173 0.985052180770863 1.82510255611199
1.86554515604738 0.251801943593110 13.7712356013504
6.26605942218386 3.81549830184518 11.5025566001473
8.68090322862723 4.63086739842795 8.82879625704533
==================================================
Total energy (eV)
--------------------------------------------------
-775.679923925894
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.19375118583000 -0.453876091179917 -2.30165933182537
-3.50345251937573 -0.775191543363709 -0.245260909095976
-0.484750457836101 0.178908915724541 -1.82126782869604
-0.514990721751435 -1.81624946104960 2.55576228824945
0.732773444401174 1.13772483713273 -0.256696292253341
-0.215646683866468 -0.732939508697299 2.19103207139531
-0.254375408067625 -2.62033314611282 -1.20286772487869
-2.67580896478327 -1.30316570111135 1.55126483594541
-0.719426868434080 2.33139095194974 1.44479531088146
1.44366262659513 -0.994431756497043 0.682672836376800
0.684873742325528 -1.81987136887781 -2.57134506606527
0.971642767472254 -1.09028583818875 0.694537021658726
-0.378880734215418 -0.353284992513644 1.07774491839501
1.27464976069808 0.157634077893193 -2.72266202776931
0.742560272704423 -0.315830927812364 6.563134139692289E-002
-2.96807303572935 0.181422343277055 2.31240393364208
0.897376085239901 1.17138146930268 -1.20195710309900
-2.94743317297022 -1.25496332769892 9.209891120542760E-002
1.17168611901560 1.12971656046197 -1.04037941991876
1.61688281162879 0.299622580580130 -1.05537377537037
-0.190650811037174 -1.42304623387904 -0.367022186605010
-3.50508302642836 1.69623321603341 0.599566927866523
-1.64382754804602 -1.24662060055108 -0.561456627757975
-1.32315426663280 0.889415519583454 0.133130950606450
0.225835881595679 2.09946031724283 -0.929923333526037
1.71342413794605 1.10624881245677 2.80119929340341
1.68265782540530 -1.70023344555095 -4.789217120189580E-002
-2.74489342460690 -1.98450120974901 -1.09277474472549
-2.92375796382898 1.93065993796858 0.736546839778276
1.76630436593153 0.528894575765260 4.59060605472301
1.61153968563074 -1.03081350508319 -1.58953181830407
0.948070669026553 0.255827839354523 -0.578535588080171
2.73558934560787 -2.74649522687843 1.45522264647958
0.219376013693611 1.05223597430279 -0.157786623050107
0.430248108128323 1.17196274508385 1.10917110025820
0.926856676813171 8.202624809067108E-002 -1.25222024509405
1.45673946290323 1.29955165781551 -0.879187872306626
-0.937769316386220 8.103122478449191E-002 -1.09432042717695
1.21376139986375 -0.753068286700153 2.613251553619741E-002
-0.167187874783296 1.555226081665244E-002 1.884059536460455E-002
-0.428786771404603 -1.19146567048683 -0.471995970595360
-5.126594603659597E-002 2.92297500621128 -2.32926105053283
-0.236066706354847 0.732575161576075 6.167662209470162E-002
0.633094696177358 0.899169152838218 -0.866605446109252
0.388671366657910 -0.232341122384666 -5.001407034206357E-002
1.55042573649393 -0.629111824966603 1.65253728373446
0.430455547903135 0.397172447802103 -0.599972324267159
3.84413856947645 0.827755334900250 0.406721463275571
-0.297102786176298 -0.777486200673970 0.720015252513561
0.321539648722972 0.244774122456669 0.787913326168017
-0.402311684907694 1.40154540128985 0.901275434687362
-1.13068630774777 0.540548462592025 0.573213105299461
-0.778148903231089 0.461577278918368 -1.75851053992631
-2.70454947818075 0.313872575648911 -5.135557627647840E-002
0.488976026417727 0.772625919511248 -0.138340966310563
0.116229693642113 1.30163070979184 -0.327967846511178
0.350210947525722 2.15477605012970 -2.15242941235317
-0.945052819887300 -0.699435672770679 2.08001483983810
0.473164943887187 0.515235335550431 1.00862646892111
0.179058010218896 2.03593946106810 -1.31376431950741
2.44792583164553 -0.857636036006837 -1.30347897983205
1.56015508576625 0.311552108944468 -0.426134016799036
0.442645323039341 -0.405660221989227 -0.319925056487736
-1.42849246387134 -0.252298070193340 -0.599353732843231
-0.100744797474252 0.443987572566683 0.869882026276130
-0.757535512724302 -0.596945471674689 1.41042885522066
-1.02053300091630 0.703799917899103 0.515778771368197
-1.48717953602238 -3.97299108289099 -0.139481531954882
-1.12349483262480 0.236173496344589 1.18272947645678
-1.409510325898738E-002 0.390528214730451 7.603163376394469E-002
1.91883035367613 0.550592175726568 -0.338761523670574
2.32697212554965 1.97589180774478 1.64172712642431
-0.630533140755445 0.350241941094472 1.38449181873000
0.519094176492579 -1.20368659767628 0.281252874252180
-0.365333087772507 0.382909268259271 -0.813473880439583
0.362094386357441 -2.34342465724937 -0.911277330737160
0.755476452102451 -0.153839790654638 0.663445942488241
1.41818561182814 -1.29004362955105 2.96509633584391
1.92312357237156 -0.594652544475670 -0.462419139043013
-1.49405101709557 -0.586593421664437 -7.249684237967063E-002
-0.490952994127114 -3.82957886756955 1.79624936571884
0.221597729068231 -0.410854957494986 -0.805506941316474
0.205789790260133 0.493100440040610 0.294177694001436
1.54522254800606 2.21433485529406 2.06165560994049
1.62761082201611 1.31583092902702 0.227539637103303
1.07731506848578 0.724763344402258 -1.72472181643384
2.67041558334983 0.770113853485914 -0.197390849279552
-2.42857924010339 4.923140532773367E-003 -0.491994142670047
-0.754334019165224 1.85057650663914 -0.504688918278429
-0.449375002440416 1.32614239358034 -2.60125174254263
0.450545990242576 -0.341459812141862 -0.702875623544587
-0.241985631416652 -1.26271801685517 -0.766198440429624
-0.849458865111102 -0.404547492328940 3.711060549342893E-002
-1.36100631188295 1.07751899782128 0.149226870075484
-1.22746018285203 -0.607201404627873 0.139688035067018
0.105989751724348 -0.145474504981738 -0.618162981085995
-0.367645134934689 -0.656931489204901 0.382889318125419
-0.576042434485138 -1.17563683114588 0.846219751489981
-0.102616845564567 0.521339554466939 -0.307120528114978
0.365445708895686 0.758654140620049 -1.41021728544643
1.360196130113110E-002 -0.422327701711781 0.265293015951411
1.53203632298122 -1.02646810496009 0.246532500980983
-3.03551271185565 2.16601229741398 -1.27544026608669
-0.148263285815567 -2.07849603375448 0.877862063515691
-0.263286744802585 -0.391903706058031 -2.755017032377390E-002
0.224666197074532 7.002682244353058E-002 -0.788073672274688
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
20.9911388814044 7.95127671032910 4.11691695248781
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.01906918190782 2.92116163397461 3.85520581432530
**************************************************
Configuration num. 62
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.224900143268003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.87538152362525 0.247609502244686 -0.171077734542194
-5.662883940787375E-013 9.83256318747795 -0.285373202946497
-1.739239277880635E-014 2.254831595799935E-014 13.8708783592913
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.63687367615722 1.50846811355663 13.4980578966219
3.88100247838116 0.845851222548910 5.12825456856901
1.44041391946113 3.84755047865142 1.66471910867812
3.75153854264964 3.27893414340517 3.44045541053307
1.40397803045986 1.62864887517312 6.83109761367473
4.05419216235062 1.21556271184889 11.8683784089811
1.08664379630730 4.18972298720016 8.33412742339070
3.47302893801361 3.84845026259907 10.3022664520944
1.27075728425489 6.38400605398518 -8.385695273324785E-002
3.89433028697662 5.80245062431264 4.83895853660933
0.621195392509737 8.73182873459729 1.94884771209727
3.27714477218393 8.16688564029651 3.19195344270626
1.38477240005573 6.44410503676334 6.52724255244630
3.76209010049114 6.14839782695652 12.0040446639480
0.568792650993795 9.03824878501480 8.09974032027078
3.04770925965667 9.61387178322254 9.43485307477693
6.25068106428091 1.54991514509870 5.201573042484877E-003
8.74259546109382 1.33251976194566 5.14656511832837
6.11676509602298 4.15503234827046 1.61315142666929
8.68090931829948 2.91006216865388 2.47556575199019
6.24993768753109 1.93589135384935 6.95995925615540
8.72467985996451 1.32633499541554 11.9694223540884
5.86548593014393 4.62551586199555 8.37206341761177
7.45358092398339 3.65791073787795 10.8152173016753
6.28601453380140 6.49254745978864 13.5529691821276
8.83512548061785 6.00702261315129 4.82614530465621
5.56465307583026 8.85555255233322 1.46796747924995
8.02643542168527 8.46742169849953 3.18118186486933
6.26360797223560 6.58608790832386 6.15682688115926
8.85282130405938 6.22355519870500 11.8601826921761
5.96865422564252 9.60123767160378 8.46302328906521
8.15861906224886 8.70570654833943 10.1541936880564
0.931252199476838 0.494814600613398 2.15391112986588
3.61185489159577 1.74954351820056 3.84244504156985
1.16931200379774 2.75148371988568 0.532586758760647
3.40585842410127 4.24144876579711 4.71276618557659
5.40061554105306 3.54108293032187 2.91951904176055
2.97888631848653 3.76431545395893 2.12491541874365
2.82764203170231 1.14698359593797 6.15942552739034
0.472684925310763 1.42156269068121 5.48473245564372
0.654619375920111 0.741715259365783 7.95630290997685
4.04403380354314 2.32539124702574 10.6007924896752
1.50436826778543 3.24552058130405 7.12909532014673
3.47473812879106 4.56708329630377 11.7453669776384
4.39808066940459 4.60674980312138 9.11547568816870
2.00069582753998 3.74601380961405 9.65326778524031
3.15536360263254 1.95957924973486 12.9356256740637
0.451373439405004 1.56703377828778 12.3506973435699
1.22098960893905 5.19197934883989 0.974319859754097
3.58390613434515 6.60000772967302 3.52631457597909
0.950125682890688 7.71283029045698 0.790799662831603
3.92152783806018 9.09794801559689 4.29368310103690
3.97367784594977 8.69968951028714 1.70717171713221
1.66313517707909 8.34133302854916 3.20624878848141
2.92721872185232 6.62942109807055 5.93779165227293
0.508272996768298 5.67460568603528 5.44418327260987
1.45255271063103 5.76734337690016 8.03054999210987
3.42684884603076 6.77416660700482 10.5893309529912
0.689279626057229 8.00806126886063 6.85444908589040
3.48484445773069 9.70195072746034 11.0217154399548
4.44756108929803 9.15800008092123 8.70210076049252
1.74637838886735 8.73722330279539 9.25816801398778
2.90297844282325 6.46278738901416 13.4491642764006
0.539267536920892 6.03634422716219 12.3639525606156
6.05086388601288 0.558733529085374 1.33205367796658
8.13788960591234 2.24902765665285 3.89679463757111
5.77980289177156 3.11778702902590 0.357806384288301
8.41425255832406 4.37655892411326 4.76177169245607
0.347690593160259 3.28682629847109 2.77569840074916
7.71897760284814 4.20282133289144 2.14345414976071
7.67951625338331 1.62415353385692 6.37075362781952
5.26023293781773 1.01858268108482 5.96653605413416
6.01219543956241 1.47174878709260 8.58201124091856
8.24091552199523 2.11948521717866 10.6251625888798
6.00868752617049 3.55722600535533 7.13188078991065
8.49970704596749 4.66080236938425 11.4572134413589
9.41193602121601 4.40134054725458 8.11173095368547
7.15873739278625 4.33238127298003 9.40369165616168
7.83641521076284 1.64246812029542 13.2536008502587
5.55801375577191 0.966748007348604 12.5163580284008
5.97417057506343 5.67198953019982 1.07130518600931
8.77893525323857 6.99416330254724 3.59566804163517
6.02579841126978 8.06690559242800 8.180500587419884E-002
8.47244793606207 9.60634612954523 4.37241617526816
8.89767235988469 8.75034792035039 1.85739002988300
6.42489002560185 8.43940787524086 2.86417648953216
7.92436494907995 6.49254031757776 6.05812448662946
5.51410473751983 5.74836980153812 5.01218327696014
6.08334358938286 6.06280623381922 7.66883902909439
8.69576775918174 7.10969261473896 10.5281129319066
5.70319704602861 8.12343499204356 6.02592920706077
8.62069213637784 9.50749209518520 11.4839175270104
9.05989078790670 9.12806930644523 8.81034470154530
6.57717637751360 8.98369449189209 9.95511391252543
7.78958731866444 6.63532831665678 13.0689980558118
5.36781510764687 6.14744297759710 12.3527770666559
6.80160308972883 9.05025831896767 7.51045559572922
6.22919676781294 8.67618868423858 5.65443434469912
8.98142065212706 2.06461193865387 1.29329476088294
7.57138365046798 4.12048164435070 5.01082648118179
2.90947322410016 1.16480226876043 9.23647592880999
2.65277781067572 7.39849662077993 10.6317058941786
0.206071465617898 1.00643134065331 1.64632379091942
1.75702055151474 9.86305336651782 -0.212247552386294
6.13291303304787 3.20776965828322 11.4652923530648
8.51149105450195 4.29251246834189 8.49992574282179
==================================================
Total energy (eV)
--------------------------------------------------
-774.812120925137
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.517954356447077 -0.615028716418268 -1.17453558953391
2.85830204180042 -3.18237048467510 -1.75479985168578
-1.19269416717887 -3.54507537986615 1.33482887750516
2.91946766807716 1.32061530448131 -0.940732445684787
0.265205244090289 1.31123214887258 -2.22812549780784
2.06761622195453 2.88539338724039 -0.592140937570125
1.00254236948983 1.25293079787766 1.95177485789050
0.688592025889735 -1.09354587531364 -0.613256716016761
2.67316988837281 0.595888121405747 0.236259643592215
-1.62222170066309 -0.307959047820740 1.57642752202970
1.03274366933710 0.362984974193511 1.53656232387882
-0.272796974935410 0.116696875234983 -1.57725402198878
0.894827812310595 2.15277985935938 1.85321760846014
-0.282488123547291 -1.75698730035217 3.22180197178587
-1.08928385410006 -2.11290343628757 2.04218246424301
2.67287166116873 1.77375180768702 -0.573284819323626
1.08682651470315 7.306332132008460E-002 -0.545769688237490
-0.703379443023638 0.116455165949662 -1.73843067868165
1.67065262893202 -0.863164765481009 0.171462574666546
1.11288714390177 1.55419042152856 1.51395375760105
-1.88952515776604 -0.201489997182557 1.63201243470029
2.05059452336997 -0.572881315673922 -0.751484794695479
-0.466078552503306 -0.474001084610260 0.695849532956396
-0.404185873944365 -3.55093685174049 0.957136150813814
0.165830915287486 2.31522823445019 2.62563573010444
-0.179813136583225 -2.97888439388199 1.28728399362185
1.49430149150849 0.217572218167916 -1.64923159523623
1.63132172434805 0.112322894398546 1.53358080404259
2.08289564632480 1.37481993939338 1.05181346710055
-2.33766910743239 -0.858605287646738 -0.828370351972201
-0.500996569091880 1.13112652832569 3.28549369714414
2.04073674170322 -1.57668332980316 -0.135222444788037
-1.13698616304675 0.376903244839161 -0.665934057137098
0.151921644917799 0.149325251656208 -0.884592476520664
0.327883099867225 -1.01286488092920 -0.680494965996270
0.211538947737025 2.910379532622520E-003 -4.516674935211855E-002
-2.59141127257865 0.141052512278005 1.24007962692225
-0.214816256826611 -0.141451211607625 0.387700704917583
-4.16905124244114 0.711279443212113 4.47517524726938
-1.95867135643231 -0.298001803818085 0.387556146091254
0.551306361273913 0.815569059866037 -0.156064536987755
0.575365651188064 1.730342401846887E-002 0.492485736439092
1.21908648505145 -2.69179778240833 -1.23534822592158
-8.525984546205062E-002 -0.278692755063997 -0.157860142875400
0.949530444150505 -0.744438003383122 0.402121153270103
-1.30157870987748 0.220115396555421 -0.549151808527787
-2.09194187501690 -0.284441425239109 1.77405319226482
-1.12267533819731 -1.04553404253496 -0.206893422875677
-1.43247797031167 2.50371673993691 -0.423191723777225
7.311866728094618E-002 1.17553162101712 -2.64768977943754
0.387404233716630 -0.929160824681255 -2.46282759223911
0.252184389130273 2.16930533049672 1.40316220846497
-0.652481946445427 -0.856234109085132 1.67951749146702
-0.858045701191220 -8.804867665323771E-002 -0.935141857828477
0.331943116905290 -1.02881436996637 0.184649065079430
0.372764578731583 1.527705627965776E-002 -0.203641252025567
0.423227836462015 -1.383067094416664E-002 -1.20613718512445
-1.32246037830138 2.35565262585098 -0.581950076007904
0.907662911887772 -1.16542692049626 -0.455521473777541
-1.18976580454148 -1.95252257456408 -0.419345005945181
-1.25987193391688 -0.674199493851006 -0.861010847398172
-1.02522891684526 -0.959056826068658 -0.740277665580399
0.372357130881140 0.560268850439993 -2.23719370613978
0.696037008641600 0.596885700566066 1.76396794542265
-0.104932692091378 0.921959762287639 -0.475469001482647
0.646576708159324 -1.43442961617352 -1.18794352993729
0.851538410165441 -0.933424935240608 0.189675927051831
3.78537378919674 2.99486545544360 -0.989418642103133
0.338399516500235 1.20225713072568 0.508581745428959
-0.836677413926816 -1.11236067373651 -1.31432325183835
2.38405397399614 -0.117037615265938 -0.365268350106930
1.24802556149748 1.43332906431147 0.251045580735409
0.479669064435708 -1.57745121974285 -1.67855788830938
-0.813812461603316 1.68248743755985 0.275167244643349
-0.210585485377320 -0.549742153123417 -0.672575649235040
0.842664255632171 0.946696573196970 1.35955774724742
-2.08070573212376 -0.478184175427213 0.458412054103883
-1.72775380985264 0.712648893197958 -2.48528131061984
-1.55695426961861 0.457723454532721 2.18976153502409
-1.34291132876143 0.244912763759558 9.088949985604471E-002
-0.422053316764796 -5.679060767111811E-002 -0.481757493321754
-1.78668767277391 1.80851437528944 -1.25244320947313
-0.789269041102959 0.195567821681663 1.65698248041656
-0.587323741449017 -1.31383151477586 -0.616127331404641
-0.762600709366040 0.720189497960739 0.160608727113309
0.106958718970478 7.145321509028912E-002 -0.614538456190329
-1.73272439771996 1.20369694013838 8.838912499689722E-002
-0.355808292350783 -0.527022848661199 0.311238513009088
-0.843780705294288 -1.171414018702008E-002 0.697760809276141
-1.46676876996880 1.96582118191989 -0.877081036742326
-5.49618690305312 -7.38011852946883 3.98202456454868
0.604687984570497 1.27316461576690 9.432997660922025E-002
-0.373362216204360 -0.209431582603087 8.110651595849708E-004
0.368218800039969 0.393628645707599 -1.45919593811048
2.79411631276518 -0.986417155306686 -0.918627927303975
-1.72764555485626 -0.432442073692497 -2.04370374572468
1.03137537935751 -0.453391007271683 -1.06934125195083
5.68433816174589 6.62161200730413 -4.28259134727989
-1.16194228154855 -0.207666905640381 0.195362800194370
-3.09663904785716 -0.727637569806490 0.679513891390908
-0.697006080805414 -0.351778810880581 -0.285656493354113
0.525529309746879 -0.561278626763457 -0.513777944271302
1.01908118760281 -0.612221365014233 0.931731091231845
6.326520416062567E-002 1.37040988887606 -0.496553390522205
1.06127956110982 0.972542791053511 -0.190492466187405
0.751775122317011 0.211867373161141 0.273215241972049
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-13.2339137497915 -15.2485090000984 -0.139395496229984
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.02011913205236 13.4097769640633 13.3266654496183
**************************************************
Configuration num. 63
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.224900143268003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.89010221940772 0.227040017793832 -0.152723235402029
-5.603889402297617E-013 9.81199825984756 -0.287988457944350
-1.714138425598428E-014 2.513636520006172E-014 13.8847173574603
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.65708996009231 1.48201944055081 13.4622326547661
3.87559900032083 0.833893207912651 5.18214382678872
1.51383495888387 3.83553279975460 1.64127841429136
3.93523064355844 3.27215635079644 3.43633848779850
1.33004871638612 1.70506649249532 6.77972600701709
4.01062466915462 1.30575245682390 11.8987127373122
1.09965053654995 4.22810242127304 8.36576785726444
3.45815858394935 3.81471309620188 10.2886122103002
1.31941554967210 6.47260766598747 -7.204819588056691E-002
3.88796062269913 5.77553111890709 4.81516309025316
0.646322046867661 8.76521344842921 1.97372855974727
3.26828675912959 8.14524176851658 3.13180280686769
1.47467518999774 6.53710234281834 6.53742354102189
3.81813547973703 6.09863782722254 12.1134478789421
0.544431928493938 8.91109665233762 8.17504700337518
3.16526745484797 9.63393478381890 9.38882634277236
6.29353576670874 1.57002808755054 -7.561958886516971E-003
8.72690326709358 1.31441632814535 5.14185511105930
6.21819767754185 4.14596188940843 1.64313829631190
8.78591021234836 2.98018769789059 2.54895067430564
6.29831493101438 2.00190424549067 7.03521863829245
8.83050636652019 1.38993135607959 11.9349495540881
5.78223859626651 4.56056375468620 8.44027887732779
7.42081425748070 3.58873229478610 10.9080030231667
6.28090924245926 6.54551975874063 13.5796672068271
8.85989817947876 5.87378269480002 4.89333736426563
5.64007860117790 8.86588115378381 1.38915718520535
8.06750632369749 8.39899120554880 3.30129656646697
6.30449104616459 6.49649686632657 6.18493837373450
8.84953989975393 6.19032559250809 11.8356227987289
5.94257655287323 9.57415671091273 8.51260668090874
8.24796357474921 8.68528589815531 10.1245652070806
0.993452391767328 0.550638707937444 2.12360832106136
3.47582058626569 1.73828216307544 3.86064648590604
1.18833286380604 2.78550473190889 0.454723779755952
3.46787336430894 4.21757244261828 4.66648769802879
5.37305726880446 3.52901324067570 2.92777754619234
3.00244791459033 3.74591126348771 2.17597682911979
2.76464627983480 1.18145786948632 6.27715540704410
0.301817623299508 1.61021939257878 5.55698203098874
0.581071399643213 0.781969546995951 7.93946213013723
3.95250908779928 2.34954693243608 10.6340343239018
1.55413272733630 3.22470994984948 7.15337118155559
3.57670213326949 4.51767656756842 11.7194021674084
4.40034142821957 4.60291059299844 9.25404344856091
1.91468894284352 3.71583408559604 9.71120837254241
3.06203092197830 1.98274674693963 13.0480445746854
0.522427707841809 1.52802890937527 12.2271251925114
0.969543020617012 5.20582971698418 1.01485723280437
3.70139470727671 6.63371186452416 3.45550687157133
1.09988922898893 7.83045558444690 0.781055659809691
3.92882876268933 9.14777934273460 4.29731570576807
3.99662375742322 8.59423498213633 1.68863719089177
1.69777063333250 8.35044874769216 3.14449457770899
3.01689940933680 6.47568121727153 5.99214839934604
0.542151295291614 5.69816355828808 5.53724774599155
1.37661225434341 5.70216747865806 7.86013359406492
3.48266433591786 6.72200930525406 10.5630329717965
0.777454949564315 7.93184963308493 6.88466116016368
3.46030611234686 9.66206175651981 11.0098049836146
4.43962453021196 8.94609126141789 8.54035199376094
1.81466799730039 8.60443495772552 9.21128196711703
2.81429685732068 6.38234753482830 13.2898788100961
0.443376262185689 6.17889195293582 12.4735266327091
6.07802737010064 0.598681059222351 1.31971931384180
8.12854160407288 2.09017529604777 3.85460823222079
5.82660267138943 3.13524990329996 0.375135623150604
8.43165703447014 4.39877656368872 4.77333193924018
0.462534665575835 3.38924168662163 2.85047816656889
7.72232440923199 4.16428082105351 2.12313458839820
7.86690769523621 1.52664830958285 6.51698282203024
5.34700283464220 1.11729710284056 6.04321715195424
6.09221853672748 1.35886840276503 8.53449555795093
8.23957054594237 2.23311702341198 10.6907583574880
5.92738928396025 3.56331172015392 7.05640655967077
8.61323798041875 4.56201529314044 11.5668253901344
9.31721716206305 4.32927603164923 8.14735748801365
7.09234204095391 4.23400925382318 9.35874342074488
7.88197104477738 1.77613066812116 13.2544386860661
5.44428032554876 1.01180855181480 12.5784323337017
5.99521186904034 5.67193927134984 1.00142094329247
8.72965316496708 6.96325162691820 3.56685300201969
5.89068792137987 8.07525913275905 4.950322350006979E-002
8.66383455099590 9.50114500107463 4.36868801862376
8.99516012069103 8.74995227087534 1.98190883448753
6.45352943729454 8.29193814928057 2.76920825671669
7.89468613794932 6.50019609677005 6.03002134041143
5.54643540582205 5.65312388219051 5.07315556927465
5.85902536864352 6.02481333561539 7.69368550939284
8.65693340492775 7.27174369309212 10.5416686150526
5.60210780574793 7.94037561453861 5.96055697542342
8.54017062421643 9.57447172415041 11.4261164407682
9.02517406909402 8.95212438869870 8.79603748538383
6.70799963190360 9.05899697780562 9.88697651462381
7.88148364977544 6.44379008914730 13.0945957593493
5.45992519648672 6.08082585104356 12.2790697055281
6.83189188006078 9.05157759740046 7.39309274647004
5.91800307193122 8.80593681937151 5.42397513592588
8.80343952806032 1.78556699836173 1.67880025998214
7.69427455553577 4.37171844300211 4.09358064695401
2.60132286894894 1.09436827034959 9.15955459321098
2.60051995654436 7.21887607900808 10.2957880248358
9.806553603666250E-002 0.805039480388652 1.84280687823574
2.08466236931438 9.84045662547476 13.5337781990719
6.26629109540645 3.55823729508760 11.6646701861672
8.71737011887507 4.50426705997980 8.80376250136617
==================================================
Total energy (eV)
--------------------------------------------------
-775.382343985966
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.58880369158805 -0.925429557746753 0.954281936191240
1.11755262681127 0.378685522982292 0.557136831925677
-2.06052700668463 -1.14975429803737 -4.797127423039717E-002
-4.23943283936426 -1.07981223760898 0.468102042644695
-0.643448976998734 -1.30728111631116 0.485309256528518
-0.647721191499388 0.133339517417131 -9.011678253931012E-003
-1.98937601192999 -1.63824600705500 -0.132485436769715
-1.57694043260324 1.09133411845573 0.428817088522574
-1.51576138130101 -1.67453660514703 1.96073191944427
1.33088104526172 4.066608474051249E-002 0.702265682309774
1.86851880498178 0.194193330662255 0.779342257517165
2.16727812301718 1.80638329152724 6.522667627000589E-002
0.434862851594965 -0.686423824577421 -0.968953557515719
-0.132408679119559 -1.48662117058872 -4.82652040975393
0.808856733555452 2.39574238311838 -0.542788047447065
-1.13529921125904 -1.42232517860679 -0.978363476189042
1.15335110136908 0.838758576914488 -1.01064004329854
-1.63849822455007 -1.13470369772387 -2.168286450442737E-002
-2.29195980320569 -6.456063329688833E-002 -1.86227195841172
1.81847213952025 -1.08620844646878 1.79860571136352
1.81142616903691 -2.11215015637278 -0.828630030614977
-0.544163249226482 -1.59339277513582 0.906513861853634
0.730492230179997 0.891442125928090 -2.18594510002407
2.13601514017002 2.31344019884124 -2.13631025492495
2.48191829590385 0.324937127407075 -0.936249433517525
2.65467353327940 4.94788712323543 0.215273367300078
-1.30518043256777 0.226881109792717 2.50324410252429
0.392561544362832 0.786642884904623 -1.14182648095980
-0.592572364672470 1.59434627071990 1.62855815971114
-1.55614063377297 -0.432679441969536 -1.29822452374485
2.39937614620821 -2.10714973596867 -1.08368635804342
-1.75913750197414 2.21127374982965 0.791546040363325
-0.186900471139464 -0.840268567309394 -0.224060185533690
1.70425189767009 1.03660306394519 -0.106312895599176
-0.189740719964697 -1.20221646046654 -0.103316683286919
3.326172523300869E-003 0.143253153746062 0.182992217865713
3.22988638814577 1.10908013612971 -1.17658966171442
0.652397846746446 7.652854033540706E-002 -0.156240966056459
8.903440325185767E-002 -0.882577699393334 0.570579390153013
0.588227419033315 -6.877727565473844E-002 -1.08542091142892
0.706468896549077 -2.45945007272934 0.691851216106054
1.37858111613814 -2.25506361716877 0.216059792622576
0.333618957387819 0.869607655560350 0.772497274289697
-0.349035649416707 0.186129977745463 1.08730938126965
0.524940715443460 -0.869263746121423 -0.962771596333233
-4.306868383499165E-002 0.789528796570412 -0.344544077351874
3.58270484963446 0.462258856567691 -1.96116302880546
-0.168167332452004 -0.731581868391189 0.661477629697674
0.824739077916575 2.47494201164333 -0.987380890885235
-0.135921895802744 -0.540589313713858 -0.329620543688442
0.405840324124160 -1.19020870758327 -2.63373174723034
-0.432456553590405 -0.381669185168704 -0.151125745630846
0.958237563419101 0.338187161430630 0.719468743171169
-0.815805832611295 -0.441976410683645 0.705671426789783
-0.299000865868917 0.402608570467167 9.967281350947503E-002
-1.34346251587117 -6.970214772100536E-002 -1.68572971250401
1.25266940473917 0.160827444711681 2.59517003434474
-1.75850115491844 1.65037648098776 1.21331767399239
-0.278905707438528 1.72388640002868 8.341735705634443E-002
0.405651973309359 1.20657437684460 0.121263194291575
-1.25352044359363 1.37683911970089 0.797459872709897
0.320711053621479 0.670133230810308 -0.143049568427554
1.18063702909684 1.02416052272983 1.15251959106754
1.51807105336315 0.752205913812563 0.620536543594853
0.128104248800141 0.543820945177162 -0.477545094770206
0.298749788746695 1.18547598371210 -1.64850232666641
0.849266901070967 -0.850362240020685 0.606916821070539
-1.71194475575621 -2.67109023187577 -2.04237065423498
-1.88835762769245 -0.268105193000733 -2.873128717103949E-003
1.80248865495576 -0.520470578100204 0.461089847738966
-1.84380710317463 0.926220157414399 0.173781971700848
-1.91957162125763 -0.241915387913460 -2.10394846412337
-0.477916109767626 1.18166408486118 0.476928895680542
-8.712953475942971E-002 -0.882199744707553 -0.626008324811913
-0.296336628157238 0.405930948341997 1.37353451539150
-0.529089622202798 1.07372329816526 -0.999185848448877
4.69452856491523 -0.967795922665332 -2.52801060524986
-0.632997591556929 -0.402324105969244 1.70256888049421
-1.02779243170125 -0.484185123928166 0.890244283621449
0.526174448162286 0.394846556457479 0.618984725188283
-0.408377569222865 -1.71453101770955 1.63050704633862
-0.460992891153560 -2.65533802468244 2.02512458497489
0.726665013128237 -0.854319347774611 -1.22765792895725
-1.08367478123248 0.383035151945779 0.771823439501137
-1.95066109027215 0.500945226073300 -0.381657179727698
1.16093292238775 1.13337406848694 -0.376766808494827
0.334129423541549 0.525690190398403 0.430109128046639
-1.65193593390031 -1.30779259146063 -1.23940800470964
0.437450965476339 -0.369131616869222 0.398520432349901
0.472949460611097 -5.82782619627497 2.37835538638210
0.951613475371528 3.15044202831980 -1.55850256313487
1.65003355933937 2.30371349647859 1.07275144443406
2.00155051608483 0.785342970986829 -2.55834078954164
-1.63054067319287 0.164280207408333 -0.643354025473038
-1.89526124677655 0.901432405721793 1.20608602180197
-1.22256808976115 0.663955801509555 0.253921436675266
-0.705676713424768 0.148748814450333 0.839845740367962
-0.888178544538308 -2.99852437368520 1.89720746110861
-0.397255562181856 0.680830289943004 -0.656535080510018
0.325423142230867 -0.400511017192416 1.05242889793160
0.599709158830650 -0.325647687261675 2.346904113686875E-002
2.06401443631793 -1.15770295290815 0.838269494600116
-0.455866174638786 1.38138493764651 -0.250902434616689
-1.12831591134406 1.02773247959979 -0.134718201862832
-1.60544813062342 -0.145367857451105 1.00907099716668
-2.63705616929503 0.795365345713978 2.85099039002774
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-13.3641539342440 -3.01530931147769 -9.18097570635492
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.74711034857568 27.5276277868725 -2.14680104324929
**************************************************
Configuration num. 64
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.224900143268003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.89092722354630 0.207463037728800 -0.140028334863515
-5.551319090363680E-013 9.80211609185549 -0.275336494733818
-1.704769981584213E-014 1.628723469771951E-014 13.8933440093802
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.61140594143755 1.34572023201144 13.4481323653458
3.97021264711207 0.876429591119158 5.25171383172636
1.41643191929157 3.79121938436186 1.59430201202429
3.90976565916627 3.28532087806416 3.45441804799473
1.31174669685502 1.70087305018465 6.78780746167844
3.98364329920368 1.28032967122158 11.8626366855211
1.00497629217352 4.22056583390682 8.43035097481912
3.45310373353486 3.84115246466927 10.2814287598952
1.39036525107861 6.40428309141892 -4.245995128124080E-002
3.94703784632777 5.70516273984815 4.81983093624579
0.697272344269569 8.79287497463749 1.93547502973316
3.35061405034045 8.18242915383392 3.13638939639638
1.47846696842407 6.52353969272848 6.48756273402704
3.82418342846458 5.93611419862437 11.9859067987968
0.597494382882041 8.95550267643726 8.13221818905693
3.14577572684586 9.57700041579902 9.29144528512055
6.37072462553534 1.63472213963938 -5.250151611496205E-002
8.66586206996524 1.25544267650217 5.08758023641234
6.22403166400771 4.17565689360343 1.65826624315493
8.85321055839045 2.95934810906918 2.58888759436513
6.41011190635895 2.00391177117392 6.96035227022124
8.80781056590918 1.33326436869105 11.9614127564765
5.78822090042477 4.58240978847526 8.39135972235737
7.48537245729818 3.62730522018819 10.8982345613779
6.33242786807879 6.53797570569955 13.6113550673281
8.96056419380029 5.89755821501026 4.88885861840999
5.68286384468004 8.90551767332236 1.44440386009971
8.13361740448967 8.35622721541877 3.33248921612623
6.33221199989340 6.55502607907061 6.26964644124305
8.83737756157386 6.15126888158781 11.8756441843837
5.99023259111333 9.46662134322803 8.51040684398262
8.27810443075236 8.79214564164428 10.1738856603991
1.05662845555518 0.573898276977341 2.10260609669545
3.67456054321590 1.71216810865120 3.85552056371080
1.15690541524349 2.64809227802608 0.477591744654332
3.52321000664689 4.19601284991832 4.69041869622818
5.50667513139021 3.50212805874978 2.92284473364823
3.02736578940194 3.74036327434778 2.18418436444663
2.76985596351081 1.00417287205463 6.42079628362228
0.259653521918345 1.66283548625786 5.53153421429901
0.694727731015550 0.642415934176295 7.86571670741297
4.02347605124367 2.26334129494776 10.6073418536352
1.59416832605166 3.21508333663314 7.24603599007903
3.61396101682168 4.37365751178122 11.8230693594290
4.47476419884089 4.63452738177598 9.26591302717070
1.86427713906382 3.86463858798580 9.76576015643560
3.14184987324456 1.97645622734411 13.0586095146504
0.472646656326402 1.38126716495432 12.2696255552413
1.01423668604947 5.35200168998809 1.12420435292436
3.79969768534619 6.61286297004364 3.42393794077847
1.18318907607275 7.87465317185596 0.675222783169475
3.85062335035859 9.13427359961637 4.34250419082534
4.17048709325470 8.59927541737710 1.80165701874773
1.69721710920852 8.32425443382919 3.16807560749043
3.02421579720016 6.35586929430613 5.99502468545202
0.571063689019260 5.62353336231421 5.45435739079294
1.50490271940820 5.70799073362126 7.90557437620374
3.53764048904983 6.61805168084630 10.5349752653447
0.787012007807148 7.98189367762952 6.73446935292019
3.37064470229789 9.66713851216278 10.9941918487484
4.36823912937946 8.82816631107574 8.47738435413019
1.84977851827705 8.68071798583400 9.18059732539145
2.94330345254260 6.40493575212637 13.2772682304308
0.476231626609478 6.23986840360260 12.5523758009353
6.04846006540677 0.725396667631040 1.32505410275807
8.13121661753579 2.04900573502614 3.73595192653250
5.93590198608116 3.17798465581635 0.429314059607139
8.34531586750666 4.39578373540812 4.72792491995823
0.407260115546125 3.48917616357150 2.97786674285896
7.80392604158839 4.07608184257132 2.18730346062941
7.87376888729086 1.49248395311621 6.53492110544196
5.45458551418243 1.15752335384999 5.86665103707765
6.13639566464017 1.35168381536745 8.53392604470020
8.17525120866089 2.13667917852964 10.6805215630500
5.81191145521969 3.55336738021061 7.14309040223002
8.64369537669622 4.70977676583230 11.3559715849895
9.34620949089164 4.41595529152808 8.28180655509344
6.98750260909386 4.04762492380853 9.35602851135989
7.87001972963840 1.73260373397535 13.2803293930321
5.39347429390796 1.07673257319757 12.6223736423907
5.99763085919752 5.62182335837782 1.12249826597558
8.53748383571844 6.76613653310691 3.62623393132742
5.84096704684123 8.11543375954394 -7.799765588000045E-002
8.66318304395815 9.45326626586938 4.40961318461546
8.91956432745661 8.85902821221234 2.00996889623613
6.61674588873343 8.24800833065082 2.72958633697072
7.89574613488907 6.54295293984214 6.03398954406217
5.55471928596295 5.56306871063239 5.07577193932015
5.85644578996004 6.13709494714829 7.71839209402933
8.52984347174107 7.18696140228307 10.6962895514330
5.62993755475267 7.94218248089430 5.86323153429932
8.58102688105714 9.60384246692940 11.4929287704883
9.08648999958828 8.88118470611319 8.65408912510662
6.67545859782829 9.02886979170007 9.85909525908026
7.89383587306298 6.40194446796087 13.1550861783804
5.33703652873343 6.12435632543025 12.4003697159255
6.82616773208120 8.97352148731127 7.44758845981365
6.27259469821956 8.51850979814782 5.74098748806034
9.02262209770818 2.12542706549192 1.41233527870950
7.45363815320137 4.28155255970942 4.42817740708076
3.18430563749800 1.09232566668359 8.88551953166212
2.75166088449363 6.98011841168634 10.2550722478294
0.275826935764425 1.05387811934180 1.73780835821895
1.87359551944154 9.72159875430926 13.5101541362767
6.36117083016185 3.77044835368341 12.0532531984508
8.43991164411107 4.49941012394722 8.79122146543439
==================================================
Total energy (eV)
--------------------------------------------------
-775.679110191883
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.35788691692164 1.46633026963640 0.152342766992159
-1.83461802821381 -1.74267646861133 -0.635869908277689
0.723532779654325 0.319265888173366 2.66305682635651
1.33902880900242 -1.46100205821224 -2.16057814914775
0.716627391381378 -1.11368321308406 -1.05567467465938
0.278424228694937 -0.378105661405958 0.987612861764435
2.27808098876910 1.17472657627518 -1.49299464358829
-4.264572630618335E-002 -1.85821110976282 0.635867968077606
1.35660893680018 1.52507935260991 0.181730540755947
0.619155305355198 2.88949749060581 -0.462935162671570
-0.323199737621542 -1.23176990616433 0.485292324684111
-0.129037183541910 -0.616944235142858 1.57145438214386
0.570766323544007 -1.16313225637265 1.13905314964821
-1.16283935526446 1.72681089978164 0.834810571733316
1.87526766759065 -1.43687690535080 -2.05438991513432
2.49318258209856 1.30150294280811 0.832487923032072
-2.83659510600423 0.225660590291733 0.997992220580136
0.647276265406595 0.657253669102153 -0.574506591167336
2.19231567974278 -2.21749175913974 0.773916367604998
0.148596451355883 0.319097713726709 0.685220861295958
-2.65370780519441 -1.45815512646419 1.99008138942834
-1.32528383559378 2.31150774319475 1.28484627889320
-3.778728404503423E-002 1.55437665561454 -0.891665302251004
-1.19947543163989 0.363741238427020 0.806565039162117
-1.15000376146101 0.479090326967027 0.992812710214920
-3.62343202171372 -0.867013523235558 0.906336766040182
2.39178449259472 0.326047706243235 -1.67820986834690
0.178974556203100 -1.19073669477887 -1.48777142728157
-1.31925711616721 -1.55291067587725 -2.87354881913238
1.42249689890291 3.01640967310639 1.29472928813940
-2.59933492972784 1.02440740137225 -2.22054546086778
-0.547480206963804 -4.15400032567678 -1.84743874709939
-0.315173001551403 -0.193208685684293 -0.324336988645947
0.418895616999489 0.926554266139130 0.713698521051576
-0.290758684180366 0.347288039221661 0.192920010352321
-1.04485489780321 -1.22996355136484 0.574098466991296
-2.53272301624156 0.208643244578120 1.77874092472864
-2.55530393993061 8.434260530604867E-002 -1.54108280320579
0.838131881690716 0.585471050311786 -1.33650420564235
0.144880181303347 -0.469711097447461 -6.728628296821333E-002
-0.310866802342855 1.27396580798118 0.431002889211066
-0.145113997383616 2.37186988350246 -1.80885844192761
-0.524801749942587 -0.291480127778931 0.642475701602039
-0.777800910596008 -1.14289805598068 -1.12741368007303
-1.54909573439437 -1.32085763395306 0.517670834375648
1.29038526007850 -0.140867138638412 0.921698578687709
-2.52223859752443 -1.21817130724496 -1.298732617225456E-002
0.604553947042713 0.387292296514462 -4.455201783433454E-002
0.754350998298310 -2.19298919742566 0.306406081864287
-0.650824920839490 -3.467784932668325E-002 0.661461071556225
-0.442834311706580 -4.390160023656154E-002 -0.424654092784884
0.375241713784379 1.27906482249660 1.04783106465224
-1.47121496325492 0.438870636367500 4.487938666258838E-003
0.218287457651372 -0.338705641294295 -0.574478958261561
8.219332580864963E-003 0.804987330115448 -0.294162516615796
1.22737736878084 0.575898709510192 0.150738145570593
-0.314934251681086 -8.658445154921240E-003 0.651031406560590
3.02266826159893 -1.02507679713412 1.69721189638608
0.335525923504849 0.447307645968858 1.13980801594362
0.252492489555593 0.540365675223951 -1.17607697569489
2.53382586101415 1.08967857350763 0.606258411084840
-2.45538597205576 -1.13349239714956 -0.591437350358487
-1.06919703601155 9.970454930961938E-002 0.533805687275048
-1.06224798832883 -0.518810287292419 -1.02982129888948
0.278306987939836 -1.46882769094235 -0.163551262743042
0.324685830463434 -1.31843040598531 1.28930958575039
0.411065644162263 -1.74530047298426 -1.55909520743020
1.90659248348621 -0.197740453194218 0.837498258745507
1.36946763449242 8.866360626110077E-002 -1.86066083704705
-1.56453155718358 1.22063111818737 -1.52530255215133
0.360944035002617 0.631525029341909 -1.14385375836300
-4.754832734861163E-002 0.783543246783206 0.340151262615651
-0.238460960868346 -0.767723765422748 -1.27459034453018
4.388729438525663E-002 0.835317384697519 0.352794467502456
0.958290459696814 -1.49361495043435 -1.03367486009101
-0.356687837885723 -3.34965520175048 -1.35036978979648
-3.29906422200825 -0.218698029558975 1.07831975864774
0.940562846665457 0.650480497690191 0.965782629934456
1.52805656456881 -0.286119616352465 -0.518561703334322
1.75495295455698 8.271345608773759E-002 0.284002316364717
-6.801204258575762E-002 3.29530748169025 -2.04434904092103
0.210839447319128 2.37352934691059 -1.14688783233402
1.28389122298104 -0.242706254204559 2.37832107384284
-0.902137913952920 0.192511508793725 1.45216975337049
2.74810396454453 -1.813163062969054E-002 -1.15771924583220
-1.25873052424106 1.45383467475444 -0.773299964675975
1.72628343833142 0.139378118407225 0.427608254303526
0.910232912010874 0.976894391930897 1.83405238161237
0.277326441482713 -2.36466482913332 2.52624073905320
-0.514821326918694 2.10193640700202 -1.66190882281973
-4.60286795684620 -3.74161580689993 0.991193190772814
0.600633426576788 -1.50680245762661 -0.105698500510117
-2.07942870936768 -2.867149900050088E-002 3.15372977289837
1.64893367197669 -0.510236397006667 1.87689878647032
-1.31463044921827 7.701969550641860E-002 1.11073952046139
2.02970928266146 -0.105081021424657 -9.244412004947533E-002
0.162445524793620 -0.405369723268934 -0.323924088793813
4.74308148840031 5.51637755775037 -1.21175988299363
-0.174985695674631 -0.507928597922317 -0.253266212101318
-1.30846652368283 0.180840382894564 -0.403198831935753
-0.780914276403955 -0.375670344934273 0.375497540593480
-3.32643056755872 1.55374319393790 -1.10068601722525
-4.619638828091648E-002 0.378426221544010 0.244001419296380
-0.363225603669694 0.569396723488733 -6.748797646787304E-002
1.23565005015001 -0.430498153223883 -1.77718977788147
2.03962806791721 -0.385704080492638 -0.997574971271319
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-20.7967124304906 -9.73208197526220 -26.5846419338947
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.05083844305415 15.7964760968382 9.40430972907121
**************************************************
Configuration num. 65
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.216328258728470
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.88491368354010 0.191152815093204 -0.114340938349019
-5.366745380669080E-013 9.79576695336006 -0.243647547454025
-1.645854273834826E-014 9.898162595524552E-015 13.8989254214772
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.61750012552702 1.42304061152681 13.3950624611615
3.97752295562633 0.810135364853395 5.29930023609557
1.35858861697477 3.82659736681818 1.63691536601845
3.85037564659594 3.22989015210548 3.44034412937947
1.38795085271323 1.62054474989146 6.75837109451650
4.09704486282742 1.23829593798385 11.8184877614284
0.981487436229943 4.30845337624978 8.45901950948392
3.39154532472491 3.78090717348423 10.3514572960777
1.47921107850712 6.44492977678483 6.587557766220940E-002
3.98338701243329 5.69701014338192 4.90094056118395
0.729410238692882 8.71997497494903 1.91509285558959
3.35989206318087 8.13665180079765 3.30192062593171
1.52206260012720 6.53578070477348 6.48850909665634
3.83668259427315 5.90576145676364 12.0770659353442
0.641110456298810 8.88385583749416 8.10381852177715
3.16612923246207 9.61274763188658 9.31485218209695
6.26039375395068 1.68237188398482 6.619247793477647E-004
8.72860881932516 1.21349677682268 5.07332124158321
6.30094736981804 4.20586859598082 1.61155638842310
8.87188119973524 2.97533203644217 2.61794803057359
6.33673271216208 1.95660552352459 7.03241188914089
8.71902040718034 1.27882273997038 12.0666986019531
5.76204698551317 4.64069205597292 8.44019171881935
7.54213547663835 3.65352175731732 10.8436689905955
6.21292774550548 6.59530344644814 -0.190781278618324
8.84463197696347 5.86304790117364 5.05046450645392
5.71869571906455 9.01169642619730 1.43055509226519
8.14069885179314 8.29036657262153 3.28860415909325
6.31175480173990 6.56297086999566 6.26868644860755
8.77679209360168 6.18737773678756 11.9551136076233
5.94391554722196 9.36832959803536 8.50134294004095
8.27806421584932 8.61327346176094 10.1788692303202
1.01905272951861 0.488689438424563 2.04252716560423
3.82814136997175 1.79906018046708 4.03619252520283
1.01907302619615 2.57930965588354 0.551610106734437
3.44204095575182 4.17854937972657 4.73908914507551
5.37229106510392 3.60017664360397 2.91225274115473
2.87455098720240 3.77023868996878 2.23106341638674
2.86132522977103 0.905793206415968 6.46088971594932
0.432144613166821 1.49621808060090 5.49403436716306
0.774231042887721 0.636617323692625 7.88133378358540
4.03269981359560 2.24279494977776 10.5268081857780
1.57071594794546 3.16215017177157 7.40233564589760
3.56164360085311 4.29690989494410 11.8772391976698
4.34097213608045 4.52853920479135 9.27067708369181
1.87582966617757 4.08735105638844 9.84686534935620
3.15501970255916 1.83739703298509 12.9521838917796
0.512246951932874 1.31240552931725 12.2329625146024
1.05906015638388 5.38303718299235 1.22388544912329
3.74534226218606 6.50790180675361 3.47351035430738
1.10430647845899 7.95739362355678 0.499433609883797
3.84404573248921 9.12131034625261 4.46405770836493
4.16010276332675 8.59557415524989 1.90406015862512
1.73642214844370 8.25916255205761 3.10782040122473
3.06714611566610 6.58824429900107 5.89383311244948
0.537849718160410 5.77255837507068 5.49329594149849
1.61262404840547 5.72735226644085 7.89462343482103
3.64329551461407 6.45456869601611 10.6294947226522
0.841737315528398 8.06106360536188 6.71345383078385
3.43608792638718 9.74423808140384 10.9425555153946
4.46945906962694 8.86286891481610 8.66497046371433
1.76757711154579 8.73496320563644 9.30700016095404
2.94554461089034 6.33454786982013 13.3599001360540
0.516308886925531 6.15860530410225 12.5833909102716
6.06583556071222 0.745156830880914 1.30167581509254
8.22881695844106 2.00545420773120 3.77072745928500
6.00838904887937 3.14404516642189 0.459646939000694
8.35303878327537 4.28199095882603 4.75634415016307
0.401925547046529 3.50171309558201 2.88301546054852
7.89262654110372 4.13125394919352 2.13356753889998
7.91919096549017 1.63850781323263 6.44779513306785
5.52317080935825 1.17913279071918 5.81650745007315
6.19703575154747 1.17432627052250 8.47380647637494
8.05850463143931 2.13717371884269 10.8451512100954
5.73645569877723 3.44343638306688 7.24153910370727
8.73216409341697 4.65074321045515 11.2366212329534
9.27519333701272 4.39861992645301 8.38890309151975
7.00424903855801 3.95928363516052 9.29694554382091
7.82738154002310 1.58445411360152 13.3563554491859
5.43002065000345 1.10986395055422 12.7032098525172
5.91043455800757 5.72154781135642 1.10736203021320
8.52720597344366 6.78552345964458 3.68562365905325
6.04799042473813 8.20467289432823 5.966829009758767E-002
8.54159977979257 9.39260354098461 4.53356885702752
9.07637879798567 8.88807425027535 2.09440363355160
6.64668828346269 8.40162627478263 2.71300404392289
7.94276418772019 6.52167810023495 6.21054029309401
5.59137678373288 5.49916759603322 5.24142243864051
5.95352728184892 6.10348911209360 7.85428184647355
8.28441769649207 7.06163900107617 10.6156245286607
5.67247552567101 7.91355793243153 5.79748714887535
8.54247330953091 9.47884681000523 11.5529730955535
9.09391859727265 8.91214220625240 8.78682777942200
6.64514030287715 8.93744290380315 9.93689575722676
7.80681998763130 6.39447721331852 13.1949022439861
5.44816739885789 6.12281286554852 12.4050681107650
6.51757024574319 8.88617835342803 7.27948062627074
5.95261337226136 8.79948391596702 5.95941417411299
8.89605304441262 2.06582992322168 1.43490101323950
7.39691143923361 4.22121202445760 4.53384497986702
2.82569451467807 1.11113987481605 9.07559817179934
2.74863912700443 6.85753100549057 10.5575941376542
0.278569286655130 1.01210892733010 1.61800941256772
1.62751585418401 9.872696005859957E-002 13.7692591901894
6.47767344172061 3.76343299886889 11.6960996423782
8.56399253499468 3.99394180581086 8.69836748390808
==================================================
Total energy (eV)
--------------------------------------------------
-776.812870041238
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.777287085910594 2.02100977829485 0.305952380455540
0.909840089535162 0.331126578277255 9.929335308866730E-002
0.879294363937868 -1.17890650549351 -0.388688279770474
0.305660668323133 3.44341815792412 -0.953815716434921
0.774172957680709 0.833612342663824 1.63677047438879
-0.265544550556419 1.51134810598229 2.436007185575490E-002
1.65046413409475 -1.31494133660571 -0.208342278378835
0.650516959864001 -0.730223894715172 -0.310967390550851
-2.90304773295274 4.110255655293622E-002 -2.14654238440933
-0.308297057859981 -7.041171319791068E-003 -1.65642413388984
2.02521992272609 1.933941990161964E-002 -0.700715209120705
0.680102082314726 -1.13936909800861 -1.63678542258495
0.870949265316583 0.881410914754159 0.683315561004371
1.47487063073959 -2.02719249616741 2.28212887848636
-0.304133293732893 1.45653735022552 0.936918448787069
-0.586873080679490 -0.719730320837301 1.14476742472271
2.69003974395827 -1.89953747918360 -0.227051651032923
0.490522122317723 -0.261451799342272 1.18904616205700
-3.086085529018003E-002 -0.348309542203243 2.87172035537850
-0.811301354714064 -2.04327137911033 -0.143220359688134
1.38805983851312 -1.25939275632053 -0.624191749874235
1.57543511787632 -0.496286479203551 -0.670215146038066
-1.03220804940388 -3.33266738595937 0.799453697162732
0.218578004316247 0.385171265592187 -1.65274707937087
2.66282052310608 1.29729811219049 -1.21249130872901
-0.338201384422959 -0.422307787224721 -1.87809336256166
-0.593839426842018 -1.55811907205670 1.80435512574877
0.868019545513834 2.25750674520728 0.780995180862322
0.615783559105002 -1.43847455287751 1.49331511046042
2.31472632488665 -0.986413516688276 -1.43381963641417
2.87553120450131 0.749449470247553 1.11984150121233
-1.95454544411173 0.631282561416870 0.391699154792771
1.214006665630601E-002 1.57234434472471 -0.202002365279824
-0.792247544436979 -1.80492253374144 -0.326270241226586
1.23366550707295 1.65088947479908 -0.255127780301652
8.622942708576740E-002 -2.735857175774086E-002 -0.163737123913958
0.699284228332007 0.967960800840484 -0.948200751336187
0.255635219561488 -0.987600286442221 -0.291618393579519
-0.235895096262445 1.19108221391961 -0.138868059880835
-1.39107489031980 -0.297918479225457 -1.45791010579327
-0.764151641648948 7.315189633608070E-003 0.634465000118621
0.207048466418225 1.16766887650388 -0.221629109513477
-0.313445814949134 -1.42169029230061 -0.760087155871685
8.270350356190347E-002 0.647143317517100 0.589273165424738
1.68091284654899 -0.154448914793141 -1.22855871549248
-0.887568523479531 -0.654235672827045 -9.889841887840448E-002
-2.50062338708865 0.504180230965312 1.34373441698501
-2.75787721897039 0.718855689608155 -1.05870750733629
0.510762742286361 -0.425593373980488 -0.479358144029817
0.219359261469887 1.24967197786366 0.395993256273723
6.507480991465553E-002 -0.265182830006738 1.02330326445904
0.111300081730329 -0.123722213837564 0.336945926411149
0.676205383072603 0.728324329323003 -4.833886520131151E-002
0.452788205633105 -0.685121809269394 0.239345972145624
-1.12110345709118 0.104076816382847 1.25345511634744
-0.776906906483890 -0.815426781257429 -0.861023427397503
-0.959982513334118 4.440391861360301E-002 0.347293101978238
-1.78804151059689 2.84590312581331 -1.47663355057011
0.873216399784013 -1.68680510279353 0.452686916730127
0.207122864888761 -1.90256322949233 -0.328909922616146
-2.82491824962353 -8.311451560988353E-002 -0.288007980664380
0.333555507732109 -1.04182615698606 -0.892527318520566
1.18407832581469 0.427085704073661 0.156459407041227
-1.48133593199015 8.610798128540288E-002 3.524394969474689E-002
-0.399050912527361 -0.238424647763074 0.985913372768801
0.118805146992162 0.100194643406395 -0.560424222251711
-0.586507190772253 1.96627110361281 -0.620273807764585
0.495757723472973 1.70409052782047 0.597856853830984
0.424899299848770 0.154140188834047 1.08067186950306
-3.35181179653009 1.68925617040974 -1.30342529753208
-1.39161637074266 0.727899718907353 0.479387499890694
-1.38724848266863 -0.676692636437008 0.403935302032220
-0.459710696024121 0.453937225849827 -0.175724974953398
0.898391401857291 -0.826302707739923 -0.334101171110362
0.235031159705410 0.833295549541789 -0.252098637267387
0.505020996444279 1.41535352344576 1.33985438554648
6.92202217830827 3.98723066331423 -2.91644761084886
-0.197060214180065 0.732442058564639 0.814654300938056
-0.214176699876760 0.460463914664008 1.25531175680488
-0.234705103258512 -0.750669263181664 -2.01666945348528
0.133361004082515 -1.29639328491507 1.21655313096276
0.193756446678117 -0.681101472204055 0.751206240788161
-0.155958501876553 -0.898178660013154 0.136126011256235
-0.604168164067943 -0.545364045629849 -0.236667391274919
-1.72955785052541 -1.48999135123046 6.432782686937312E-002
-1.21026424375134 0.743584212598876 -0.829188440399025
-0.508432133493640 4.417042933206392E-002 0.542926614126930
-0.238251502440312 0.532146528936861 0.484219521788359
0.291225277661918 0.926090425724525 -1.30573102289969
1.27058442759332 -0.630918789203837 1.00774836639049
-1.03356442519443 -0.493151157571084 -1.31179032461158
0.796388350692705 -0.299364301214001 -0.978160602941767
0.141355095144278 -0.419645064451186 0.150479825850006
0.988539348841689 0.122896814790180 -1.29574732947404
-1.07380094909643 1.279909731707739E-002 1.36469749568088
-2.00089921230920 -0.321498172636375 -0.693613360598958
0.843756417417723 -0.422687817790887 0.603109704943343
0.425306440142393 1.23726611766551 -1.494242513203129E-002
-1.326338867878297E-002 6.364924382974885E-002 0.409844111578624
0.211146072615663 6.528546693204551E-002 0.200846135584506
9.296714297135555E-002 0.394596505669181 -0.707966459577390
0.239684478559955 0.140404602002798 -0.687680752452667
0.572244027553642 -0.272040173184404 0.611199699669049
0.474719417161654 -1.63953845925097 0.810666560238506
-1.92667293224545 0.272044386191957 1.52748940346666
-5.44059407309665 -3.05785103593381 2.33958312422580
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-24.3164453716320 7.16913665234772 -0.558095941584381
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.74506959306020 4.21320030729053 3.42912153973128
**************************************************
Configuration num. 66
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.216328258728470
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.87608789724185 0.181816060086145 -0.100725516971241
-5.160205523095297E-013 9.79782155810958 -0.199025859470503
-1.618905406683833E-014 6.543464482596806E-015 13.9104192693882
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.57391326903010 1.42289119746267 13.4599864105947
4.01978911425246 0.853634412366237 5.25057152582233
1.31993583653876 3.78646034243076 1.55058678386541
3.85712530535972 3.38059110712367 3.41041904047844
1.51529264875796 1.59122467823161 6.85974681468909
3.96543381818808 1.28839170806132 11.8874116110798
1.16077406842361 4.24714771296848 8.46970704829937
3.34643367893618 3.79486798463719 10.4153451980225
1.37261325258143 6.44810204391350 -7.078728867558107E-002
4.02049984208176 5.75666693699295 4.93034809166164
0.777784334377722 8.73131225329714 1.88234944735908
3.40701522102608 8.10423574169387 3.35589685194021
1.54951013215628 6.60220006570666 6.52262101153546
3.76223149056252 5.96183157141330 12.0878113385554
0.674527826108058 8.94968089376878 8.20548067377717
3.06381729075959 9.63081946275037 9.46447965192173
6.30006202933755 1.62191352177087 -1.463068501847159E-002
8.76055284149208 1.20202992067982 5.17265822304938
6.28569388989863 4.23544413646126 1.64467752606896
8.77561035383628 3.02458255884286 2.61788883036184
6.37189329188918 1.92849130959246 6.98517285424501
8.69958719894235 1.23931071230267 12.0677129159976
5.77830106697243 4.42738048612139 8.45052653104577
7.55296509133033 3.76575793287582 10.8728418547283
6.20446671121719 6.67447159569381 13.6853421816028
8.81135732037205 5.83205783710975 5.05234617115927
5.61380048598233 9.00087251696818 1.56847082094820
8.13273529893132 8.36862156426385 3.33187700662198
6.39362016188796 6.52475643212161 6.30180528977446
8.70432234159585 6.21425448149699 12.0589848171879
5.97280512149777 9.33220076726004 8.66019294363908
8.24221837760690 8.56233064200453 10.2407353702690
1.00229383860361 0.508196396425534 1.97120977053390
3.70335807496227 1.82807722740924 3.93843470064753
1.01633216156203 2.67951056272249 0.443449985660146
3.59411796101272 4.20325791040359 4.78131117486793
5.35852595888158 3.75909247179636 2.91825428943235
2.73069583787817 3.63346956434009 2.27014424743011
2.92996461897782 0.959183415884068 6.42605666820448
0.434997298424854 1.50262220693360 5.49737578773971
0.676761179850943 0.675889549240368 7.89557817673279
3.99673825598052 2.22502469180355 10.4431840936798
1.51665807172292 3.06892033690236 7.41167627089116
3.45359769386404 4.38662262337007 11.9082040910718
4.38621527155132 4.42851757731144 9.32652617696033
1.78261107210196 4.09433509197026 10.0103166871192
3.02699294699222 1.94462261363462 12.9896305221592
0.360855942426010 1.47517757337265 12.3542957171109
1.00648892069485 5.31781806869746 1.14838028848784
3.82928022101957 6.57285364143988 3.60197401169591
1.05762707116134 7.95680759533632 0.468311665961028
3.88210137673260 9.16164987328938 4.50117400572880
4.12289573341212 8.63365956380495 1.93449417486101
1.78637304834033 8.24268375254927 3.10193140443373
3.07237619033432 6.65812202021214 6.00849927982104
0.467696981479813 5.93719187691017 5.50922065909611
1.58721615837335 5.69444624405756 7.96143289903548
3.62978037181723 6.73287082053725 10.6896998592422
1.02429204056584 8.05972690887270 6.93156860493228
3.41326057721045 9.65913584343691 11.0569008920926
4.37286208520272 8.89523322975510 8.60982999951928
1.81163051638994 8.53829228263403 9.27984052439420
2.95307979113021 6.41698134272854 13.5213142727930
0.352920713733223 6.18604437301481 12.6600498166730
5.95591552626357 0.798514123665469 1.34490544803115
8.22713770578730 2.03444586909718 3.86602843168954
5.98628523853260 3.18037297383525 0.381427891601929
8.44309611448013 4.28845959578403 4.99691066871755
0.438451499309169 3.47884769274771 2.92020555928115
7.83117800898782 4.28853159102927 2.08025967963974
7.91301350493178 1.76756621851460 6.42947561639674
5.57517446526007 1.12162858644719 5.81612427365301
6.30464096956735 1.08040341215678 8.42255081217112
8.04827073305256 2.16109048682508 10.8778537346190
5.74776311244000 3.35915898702946 7.19482303399422
8.74081881860109 4.68955941542618 11.3063012577210
9.38729500657288 4.32527327640814 8.33494076316851
7.05094828535755 4.07878024300235 9.37667155239665
7.85095368751029 1.58232134613882 13.3875963902344
5.43853686343005 1.22817387737676 12.5942465660987
5.72118815248043 5.75728593919633 1.13774235160943
8.56079820589606 6.85319273238023 3.75851294425894
6.12751870777292 8.22282595813232 0.190419332086477
8.38396895253503 9.39534117969306 4.62745523192250
9.12217767312313 8.79633370908007 2.15771627657298
6.62031542240658 8.63867082653059 2.77720693957230
7.96419146375011 6.50190219131914 6.28175186684915
5.64171187103798 5.51939890351146 5.39576875675886
6.13262346649181 5.94258603577920 7.85358021711036
8.35000783021499 7.08478490756297 10.7606307678138
5.84182163157038 7.93032055182131 5.73546702264215
8.67533671111269 9.39797766308829 11.5605148181167
9.17841085228544 8.85123111533315 8.96786087010814
6.77241146789068 8.89140979453790 9.97097549670798
7.77634481986169 6.25020908469179 13.3882669236415
5.39084795648319 6.13784093896642 12.4057494598035
6.55374920543568 8.19586801576362 7.87791781897765
6.22696462148380 8.78760217439586 6.08014602615827
8.82755712102584 2.00577665739705 1.72590515727012
7.56988633388898 4.04804768855171 4.66652182710418
2.71381814433196 1.11428842320076 8.86170092264251
2.74552129344089 6.90200276362042 10.3005258942549
1.512336364078554E-003 0.946036227475911 2.00186020417640
1.62137088478381 6.905786054732548E-002 13.8897946408071
6.42481143234356 3.92671398673181 11.8708594226732
8.35482279571856 4.74002032822631 8.52002011208280
==================================================
Total energy (eV)
--------------------------------------------------
-776.721856900371
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.99771880701006 0.888102386436624 0.114307175236260
0.987147342949104 0.957597155252218 -1.43867262597456
-0.394861191866530 0.187612523510266 1.88045341249719
-0.900325979116612 -1.59007698173988 -0.306535837795363
-2.97981076796865 -0.673961076815032 -2.55845662267470
1.61324688515447 0.537389565122128 -1.69413906817877
-3.74526654620205 -1.607679195995582E-003 0.567282302171817
0.799196578164494 -1.30182833793635 -1.10657497555230
-0.636350716463168 -0.398268556736585 2.71585838821341
0.783488389408207 -0.544356713768266 2.88813804974538
1.59691471453420 -1.09603025433419 0.371412879880341
-0.692682366214101 2.18916307630344 -1.05727599180676
-0.782235041593075 -1.88509498916205 1.87470536637618
1.18407509840978 0.687896377941814 2.35896947360881
-1.55262822841794 -0.334091011934086 1.07585245017411
0.895067885854174 -1.17234991620823 -2.38210266426230
0.334149233644968 1.01331885146524 0.351442776659683
0.154645002068135 0.118155333948640 -0.751093277699433
-2.72868735438454 0.838330716182521 -1.82319608987910
1.13211820179394 1.41372851790263 3.42786549607558
1.69152476336307 -2.88438494991042 -4.089741509880195E-002
2.078732528238064E-002 -0.486644463956813 -1.20570737341649
-0.854856379877108 1.87903844725443 -0.307481884789477
-1.13078204181698 -2.84564615061197 1.34738272605230
0.416940027885754 -2.16241218456609 1.87058844774612
0.441624394561800 3.04147414349093 3.802005883053811E-002
2.53647063233242 1.15228447643950 -1.36974255539158
-0.279227869288030 0.528948000548606 1.65481621624522
9.304730846657089E-003 1.56445315186047 3.65369553530072
0.788605177881691 -2.56306646010466 -0.970059296213251
-0.586152375359630 -1.42502844948688 -1.76150798352934
2.96894488893801 0.904320507032877 0.852728742185627
-2.58950489996560 2.49218645137509 0.275690828393335
0.606887011281704 -0.192107117905344 0.554794205042606
0.299163461628491 0.384387805388051 -2.493021391403040E-003
-0.824960761097593 0.845132363248410 0.223779716856539
0.406270673367063 0.143588338571043 -0.352745848101736
2.74324781848429 8.425852154347294E-002 5.242017977684292E-002
-0.105422714722503 0.690827245070836 0.601963700336103
1.16430380632300 -0.578126466912779 1.05688788133097
-0.178401203096139 -0.384862773106581 0.881522469952300
-0.790675658346349 0.393541697171932 2.24186531853771
1.56194344282871 0.626013955789677 0.265066687430933
0.140009210720675 -2.167099060150140E-003 0.353384915583621
0.544469055445849 0.200209606523305 -0.940107607677615
0.712699040294176 -0.936483940962536 -1.05659166865437
-0.256529810877896 5.277943598678773E-002 -4.891668420526710E-003
0.808656241456645 -0.186763908054441 -0.560989518750273
0.607732211579579 1.23077725901418 -1.59990157428588
0.273571825431824 0.643202015724199 -1.63481651987184
2.734790374218294E-002 -0.198329635809467 0.799771968502723
-0.247292113272307 -1.30440489593698 -0.620367524344879
-1.18907952775843 -0.373274886596851 0.663978380439038
0.434282843765142 -0.647825283532707 -0.195965089844234
1.15850859982813 -1.21794760382103 -1.02598114180146
1.64638428907438 -0.458553574830386 8.036643541153603E-002
0.814875307166710 1.62274544064742 -1.63438578151970
-1.05962910441966 0.638363611974297 -0.167224307158634
-0.429415304603303 -6.997115590354859E-002 -1.03245525519416
0.324040428892105 0.822624989939048 0.843062971139552
-0.473440798810869 1.81820250673600 1.45768716841065
1.55381786885915 1.08986231639839 1.01444976248885
0.903845481827295 -0.402820543873240 -2.28752517057456
0.124937839495550 0.135987333902078 -1.23336560724088
-0.614603148994681 -1.27778673217797 0.180143604525647
5.615530173993045E-002 0.997427281506117 -1.43675025575004
0.437791039045498 0.704542288074339 0.886445028706026
0.236855363614712 -0.443794388910991 -0.584056398120954
-2.46008568067377 -0.561682420025274 -0.546489291333831
0.505405620481285 -0.956613324939154 0.692285778683679
-0.904752084746542 0.227550757133041 1.10585277769714
-2.06044931205887 -0.394343298205134 -0.487887454713604
-0.390193922443551 -5.808322409189778E-002 -0.436724547787577
-5.228661268623625E-002 0.430026953950307 -0.156566193591799
-0.418317079853050 1.41922587981995 0.694811534119048
1.13392264891849 2.13782700334365 1.60974293152918
-2.14613053745387 1.08502272784455 0.433140457831350
-0.370060055103889 0.156620226191029 -0.668445038761552
-0.412870239870006 -0.501900965711056 1.37821928773568
-1.02704318142155 -0.737777549523095 -1.01882786706235
1.37369385029261 -0.718757607374085 -0.494633582459429
-0.925385143465530 -0.575030289417274 -4.683195107307429E-002
-0.650150056806851 0.270306136024358 7.189445330619322E-002
0.466049547999634 0.654635547327832 0.209957633852026
-0.882397316913643 -0.440650662409623 -0.496321920498244
0.229841856793996 -0.599127765191919 0.587677749942201
1.85961170959490 -0.191672795408435 -0.407213403465192
-3.21650744471191 -1.44143477977921 -2.73326137384800
-1.04596371855774 -0.949629119673316 0.267292615411518
9.936140951632529E-003 -1.61300769983962 0.475412616768461
0.254492314034272 1.51840807204454 0.335028704148974
0.327092355646080 1.95690947324680 0.486913294066609
0.403471478518542 8.389661136416465E-002 -1.34972171886371
-3.54085521366759 1.32398924310157 0.642410540791798
-0.397483657416896 0.606212826645173 -0.408010585993683
-1.27746784369819 0.526971338469935 -0.254477558009515
3.343680869715003E-002 1.09649049225080 -0.431095194300862
-0.510586155177899 -1.20773903201870 -0.655679626675154
-8.436909231807106E-002 -1.80959633054514 -2.53644228675810
-0.526159566768866 -0.180010249446177 0.114278122301298
0.333929251377695 -1.17769611697436 1.18344981818303
0.187672276477076 6.985215949190642E-002 -0.159667179658733
2.93942523513729 -0.897896913406993 -0.195786201309637
0.581963258022569 -0.457440080878446 -0.295093422426905
0.353033174093620 -0.174848650341389 -0.683905464134560
4.39867630182747 -1.42682341912635 -0.172655286865202
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-10.1340277620498 -8.51591832255820 -5.80697830724889
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.82628223278740 19.9897454832546 7.87715071330150
**************************************************
Configuration num. 67
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.216328258728470
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.88472890276772 0.177898875619182 -0.103540340941848
-5.048256036541846E-013 9.80127706713213 -0.162211168180035
-1.601999645114126E-014 9.108132368593969E-015 13.9188717816135
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.49314183926798 1.54959880044985 13.4520749178648
4.03699442266087 0.868250698228074 5.12069309697093
1.24355648027464 3.82646550628908 1.66476589547164
3.85673517688222 3.39230584862231 3.42121140082247
1.44410834222252 1.54122060968164 6.88319041830498
3.89828543639487 1.32648565552870 11.9320293056378
1.16551220643235 4.25815508610245 8.42091645087474
3.36913076363143 3.70150309544842 10.3888674096923
1.34019410628381 6.44514861163052 -9.203089779377482E-002
4.08981841286103 5.78103888355434 4.97385408144995
0.800117167155713 8.76622177949944 1.91090259509350
3.38530904662477 8.10534571779591 3.31756998951541
1.61017326097217 6.57002238345538 6.65245273262706
3.73585584256019 6.03516091318234 12.1103764297584
0.634998589830867 8.94430157719646 8.30419967026481
3.02698229756558 9.60855428497792 9.54176705673274
6.27709568478250 1.67349765095405 -3.636790340056237E-002
8.80319969682356 1.23853638924482 5.20832667626342
6.11769763793677 4.24254881137076 1.57880899666162
8.68635259006500 3.12351139004441 2.76739385098013
6.40509251138224 1.79154690283313 6.91432960051428
8.74094156598847 1.19470070473360 12.0027121864725
5.75436191247695 4.40033841060451 8.45524819611900
7.51530284685474 3.67563641084218 10.9766427249453
6.23001367387523 6.61254808652436 13.6955211617422
8.87907381741486 6.07702069011357 5.04349882690360
5.67903194382528 9.03090490675722 1.55173672384187
8.12188432004798 8.49630965174417 3.47826163819570
6.39367230748789 6.53978683649867 6.45802874451459
8.75897846359969 6.09416231215691 12.0885996641717
5.88142011469740 9.27505766499922 8.64132430659971
8.31862127037597 8.52026205743795 10.3467474757122
1.03334780124702 0.639033001543067 1.87949825341796
3.72191809924925 1.87415094454433 3.87572352392166
1.04152270950109 2.86731577837802 0.411759631842227
3.61626584842359 4.26007156248675 4.76325172295516
5.34639357594586 3.86314238696409 2.89315566026172
2.82367277608084 3.60201865049697 2.17031365843694
2.90347113883393 1.03524377004426 6.42247543075565
0.450675585037101 1.47015202629305 5.63671648855401
0.647906169233611 0.657818984931613 7.99594906558174
3.95525994757549 2.24449858010624 10.6213639166171
1.72238034020836 3.08748048705855 7.33713492669968
3.35984051334728 4.45046465272631 11.8410217613206
4.35862227990461 4.38288174955382 9.27253301888888
1.83982097330428 3.95214687189926 9.94894859445061
2.98890646529914 2.02822674688221 13.0810418552231
0.346570583339471 1.54492151193829 12.1623734772872
1.03821730989216 5.33051344483968 1.01765365082502
3.87800778257201 6.55803522345990 3.45691148649541
1.01759401524673 7.91957770601575 0.546197731934941
3.89733115359409 9.16121463152547 4.55259899611836
4.09488070564809 8.66678650882132 1.90909415351808
1.73042644762988 8.23332952886143 3.07729987442004
3.16494031504147 6.58378257981405 6.14691726871589
0.636444146720197 5.92705179208758 5.50727446250350
1.57839257460048 5.75255127996002 8.02490527813011
3.51642171502630 7.03250033287367 10.7696417146970
1.04148912767738 8.08830366894150 6.99570112647984
3.39748031468035 9.74934444060681 11.1301813725455
4.30755502497542 9.06809329675078 8.71807681572075
1.74494955900783 8.58254372849805 9.49186317338389
2.92159687680497 6.54237865289853 13.3450264437444
0.430318429878732 6.21948147200940 12.5546596294104
5.84645016561555 0.861307844815088 1.33162314364473
8.26179987086961 2.05113050410042 3.89777629745211
6.03664508207709 3.24990969292901 0.269782541428424
8.58512852945598 4.39568394337823 4.98541738385066
0.341974780290267 3.48847201769575 2.93377730033291
7.66890755001294 4.24226360371841 2.15890541385904
7.96807601428208 1.77572259385993 6.44066366898098
5.44349603548536 1.05315062045277 5.83697298021962
6.35599406839594 0.898072533635926 8.23639850114789
7.98367827796332 2.16332206128291 10.9325011995333
5.89423853319458 3.38418512797956 7.19542638401158
8.73819757985186 4.63998995336633 11.3865261073878
9.50890413155604 4.30014250135452 8.33545333833936
7.03636231177755 3.98010593629024 9.47112867250929
7.82438887561676 1.54926125013385 13.4332471262965
5.44424015194797 1.20427568943808 12.5271782178281
5.65382768618013 5.70800890998462 1.02710851369725
8.47004034677803 6.95242038206430 3.85630367583448
6.14192703122977 8.13380973924664 0.183946768500141
8.40206678757246 9.53341038469400 4.68016805748062
9.13934451418266 8.60460562831933 2.18716544795274
6.54949285486475 8.65600618386862 2.91380666642240
7.99817465706733 6.47816806780342 6.33339800630257
5.59064494079118 5.52015990355668 5.39028119505361
5.98318488046353 5.97387292031570 7.90071694101590
8.46096522905242 7.04799258371923 10.8175667059106
5.85384917305760 7.94789005708344 5.72153866766281
8.83832956600673 9.44557723891010 11.6214406203721
9.17454736187230 8.87908994775194 9.00700832954101
6.75505991159232 8.89966854470277 10.0285772495238
7.72566724853852 6.07300802178924 13.3303932264766
5.28521373082262 6.29378807267490 12.5277370808754
6.51245846572693 8.31843883832862 7.90291142003155
6.34329391848190 8.66992885786126 6.14192108933903
8.93651321254633 2.15260315666644 1.62971343860006
7.72495884947564 4.29011165848210 4.59541878444711
2.50873421329503 1.12957726194603 9.29495800190064
2.66249020442254 7.01868205076234 10.2915693707570
0.307175503766611 1.15146640006108 1.95849232242539
1.88404674288215 0.107079911254870 13.6973211107160
6.17259280781570 3.73798032481969 11.8332399538617
8.91696723940488 4.62511031008071 9.03642663051656
==================================================
Total energy (eV)
--------------------------------------------------
-777.832029318804
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.16438587612124 -0.428778735925946 -0.475381291866332
-2.97410761172855 1.01954422826479 1.95433669387975
2.77493624078754 0.887223104467861 -0.505271408225821
-0.538011348350931 0.957794272357161 -1.38790471287348
0.992945671070999 1.15696003585714 7.476713550512346E-002
2.03513369666184 -0.141231198079293 1.65136296013725
2.60501351831544 -2.49171739760183 0.826512614546378
5.129269325381034E-002 1.94590004994152 -1.697634326408987E-002
1.71733536629923 1.39342616464810 1.10128337778195
-2.16089257630947 1.13674679372168 -0.729446385428846
-1.13272579359253 1.04940071501049 -1.39685920280155
0.382629327508418 1.99383210836368 -0.577769322124395
-0.219183608142264 0.879641917690435 -0.840617898691309
0.745190904172474 0.449208900585208 -2.70786809020715
0.869295689479802 -0.977839977952806 1.07496123776731
-0.667673480219379 0.248903412390679 1.26098746195529
-0.112929277756674 -0.271949378113049 -1.17983854302670
0.523134437030743 1.98919046229295 -0.995306044860478
1.22573953454295 0.718737769062294 -1.74909460783021
0.687578073152664 -1.39447493810224 -1.83882607379177
7.825569486773930E-002 2.02827720833864 7.643522753738313E-002
-2.25787333024320 2.62105049599617 2.13661808537459
1.57936908982836 0.647190429610692 0.983592535711005
-3.03826947592533 -3.477534654703088E-002 0.972303567610456
0.570062262984117 -1.44332618847830 2.26060814022611
2.75039441170809 -3.86348671410335 3.30067810084260
-0.124063568365808 -0.167260042094789 -0.592777544823342
-0.706552844943079 -0.106787593089747 -2.46640436345917
-0.944179135596767 -1.065192611148572E-002 -1.58285860083888
1.00468844493692 -0.433512341538487 -0.465979215487411
1.52577074734492 3.426341082600257E-002 2.59868319169155
-0.945181475728759 2.87229268129277 -0.556991354627749
4.51510714480476 -5.18214627394032 -6.002546501214775E-002
0.539316197949766 -1.61291345919205 0.738888822324318
-0.740487550079175 -1.26191815454088 -0.729733069667442
-1.31117295245329 -0.288125402377898 -7.707305532778852E-002
-1.81063609586135 -1.22287850673772 1.37459571323475
-0.473440856003742 0.566992375515682 0.290535014845136
1.31663824644871 -0.352146487245934 -1.37369312831176
-0.938427293870806 -0.583380406466371 -1.80842791187870
0.143564664035461 0.994318934784161 6.938216725284438E-002
0.457699756525009 0.339268403150516 -0.756890103349647
-0.613116513624213 1.06843681288825 1.14322009982895
1.00840020352222 1.12869359453560 4.961769812670581E-002
0.160607878684900 -2.387959085301783E-002 -0.419410623505714
-0.869117967529092 -0.248074484455697 -2.02327183110994
0.968826584948975 1.320238487028633E-002 -1.06104540626158
2.71785714809238 0.640821841349778 1.89516938179222
8.328126947233939E-002 -0.834370197316293 1.23105129016005
-0.129073325941747 3.864398760220306E-002 2.30523327017434
0.256049518477926 0.100540462609075 -0.117239126143538
-1.25221137097683 -2.89979810236044 -2.39209101914560
0.688354645093324 0.215436434032645 0.317347836483585
2.52201891967666 -0.598375876479154 1.66013129842709
0.609026578653792 -0.631423746158357 -1.35470686770948
-1.08509216719062 0.357289079771362 -0.260453959770042
0.521020797433237 0.167406716600344 0.387969559140469
0.206211121006852 -1.46099985503344 0.870685251901602
6.616916360943113E-003 -0.941091490219485 -0.585753312914232
-0.126760444907057 -0.634307725895216 0.479424050545866
-0.269966190229744 9.223521802540874E-003 -0.213775888303864
0.319079303174652 0.324484523760007 -0.936520112571382
-2.46371263099589 0.250775894422506 2.23411926857964
-1.16531046967275 -0.186066104144934 -0.827400272117241
4.619938316994619E-002 -1.60184101532816 -2.461336663055219E-002
-0.215714365994385 0.168178916134712 0.107164355057833
-0.464255822228210 0.305060938145952 1.08010698944211
1.27637449148808 1.77092576593479 -0.715574817155947
-0.401141068762397 0.868267175452071 0.949835771190101
0.102934772454729 0.114658350737099 0.381267041968088
-1.71011549349599 0.183147713907404 1.32108694422554
1.32471132096837 0.734582779986354 -8.958253210409668E-002
-0.328735764565494 0.480967947609911 0.852790758113449
0.772299849711066 -2.03353655011969 -0.423745481997087
0.167860918204649 -1.88127189044948 -0.320256212209877
0.165408295428016 -0.444257425117316 0.190211553230658
-2.60855884860498 -0.248446754903426 0.188261402204826
-1.33578231905108 1.26124130824933 -1.80997706968010
1.63989460138317 -1.11450373354838 -1.00329618790819
-0.928811919699950 -2.730575912725226E-002 0.622481627831922
0.872566248803170 -0.311529236685255 0.659727403743755
-1.14914522827665 1.39975669388679 -1.93402377929590
-4.760232071490384E-002 2.74961866727133 1.94598131488240
0.287866778034927 -1.41187830371412 0.355123548991748
-0.683095254623906 1.16883849808466 0.635484690026068
1.11127071837160 0.145533953066049 -0.316240052222688
0.130127106104796 0.630190879416129 0.856244652414846
2.04836663691579 0.903645413227337 0.772371125854279
-0.454599826278513 -1.19298192506839 1.24482123774295
-0.320779934755390 -1.60244841995466 0.379301592085494
0.801820694188642 -0.967004754365369 1.04761700323899
-0.668276405142936 -2.02877299608496 -1.16853133046173
-1.42121541926089 -0.704076712577990 -1.428667054560951E-002
-0.547743008113167 0.514023007695770 -0.122952430301621
0.512030160376109 0.815573918161172 -6.029819701932387E-002
-1.51663278348472 -0.678244165919930 -3.24751671345637
0.779811605420982 -1.62083941474887 -1.77782734651504
-0.162486012441714 0.603817822506763 -0.256115319754314
-0.756132544300191 0.322280442064812 0.176476029249750
-1.68341834904600 -0.298785317603690 -7.421369004652596E-002
0.323452002675109 -0.422097708998094 -0.354398617687314
0.109847702466699 -8.462032460501777E-002 0.195987419650274
-4.84596534778884 3.21417963412777 0.566914266525235
-0.831551101048855 0.588338777139597 -0.142858501876485
1.69986109462887 0.294742196247398 -0.684048717143254
-4.494312988741081E-002 -7.895610343099727E-002 -0.255810755812951
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-3.73720467993195 14.2519554470535 -1.45596218470843
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
5.49686103117382 1.92547816838465 2.14696139951117
**************************************************
Configuration num. 68
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.216328258728470
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.89168263484538 0.176067834936387 -0.107194958053132
-4.970684026945734E-013 9.80670430062813 -0.131438773882702
-1.590676617626861E-014 1.615264107871655E-014 13.9177181531441
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.47246765283596 1.61704314536423 13.4516787131244
3.98334728680179 0.861555404909994 5.12282034469274
1.32960580531045 3.86560136166514 1.70294990912342
3.82332980393083 3.32932612058944 3.36872900387467
1.51835384975845 1.55523249781092 6.83345073883239
3.93289811011202 1.29535902797093 11.9613270586295
1.21277761534328 4.18426140887641 8.33574411578799
3.35820962810014 3.80974240450214 10.3715239004528
1.39691930529839 6.47238025745127 -6.494339694930064E-002
4.06355346229028 5.77010816907142 4.97772146347369
0.792156271330965 8.82910294292731 1.90518103827736
3.40984882084778 8.13666080068922 3.27592509291984
1.68425982730008 6.58168387118961 6.72809581145913
3.85318997406679 6.09927788868360 12.0607003661713
0.595066150961783 8.90810616751473 8.37573190313631
3.00856528487592 9.61452602830433 9.58936618868751
6.23417915640578 1.68216791579427 13.8159816437917
8.82826555858239 1.32266311177996 5.21018911617194
6.12721029702681 4.25573884620813 1.54554605069472
8.70936030582761 3.12137173006431 2.78273753458284
6.42047001372984 1.80469383325981 6.86727490125466
8.70701066437485 1.18805480501359 12.0732580000300
5.84147319673279 4.42671686482999 8.46560038719186
7.45973353593420 3.61082131567549 10.9527712275672
6.28267358020620 6.62480623191825 13.7506282544867
9.02936400288591 6.13620313652833 5.15222831736983
5.65618508636760 9.03297337636679 1.57732618576295
8.08941713571254 8.54021551878203 3.47118912077601
6.42819314776129 6.57862128908565 6.41549013432213
8.84842073750631 6.07826034030293 12.0559936876487
5.91112333885224 9.18677229297712 8.57242591634525
8.21632848003670 8.58752352678945 10.3300995769435
1.08460800128375 0.600971804787311 1.89288530143794
3.72159623682462 1.87218562470940 3.85802139406571
0.995045191337424 2.96923201153946 0.414050073181570
3.51914625432578 4.21378984824453 4.82230121778210
5.23329824878183 3.80183623289557 2.77021334569934
2.86573920497067 3.64928567501208 2.10389384279410
2.95119279033104 1.11146426864431 6.24939621400872
0.535781035830447 1.56050052970388 5.55222679590618
0.702381745394461 0.763557949522601 7.99091330460117
4.12825507988792 2.34201399510450 10.6821997655245
1.89708084277486 3.03554014658661 7.38830025560256
3.43593735769272 4.53414383921286 11.8150927625363
4.44978093976954 4.29634264293899 9.24033853826526
1.84925358468419 3.81858523372707 9.78212140095216
2.97257078102091 2.03386898119485 13.1448930973807
0.431637114741912 1.47284604817520 12.1447431943913
1.04369399556075 5.35585252550862 1.03684905498784
3.99232657766075 6.61746573991994 3.53048078181057
0.961104951757717 8.00181035805252 0.547920453344702
3.69636034417324 9.09006103075244 4.55582126526772
4.13490122938293 8.63219702265630 1.92444844298398
1.79346213149870 8.43791498753666 3.16501397417872
3.20058249169785 6.44250738373275 6.15180870669479
0.781202039290154 6.00455757249136 5.51353421155336
1.68893235033143 5.76176622675899 8.11246198789330
3.34415826653921 7.05445380290373 10.8151913473600
1.00168578190853 8.05019943019049 6.91114252736554
3.41638827271459 9.72801262431547 11.1649659915216
4.26986343750210 9.10275591925551 8.63823829659980
1.75524358545072 8.53597261594511 9.41692485120427
2.89086713897503 6.57919990779984 13.2984770635795
0.509317974728572 6.35710189935982 12.4783199252924
5.78483855438514 0.872951667238869 1.27730174826553
8.28684656572451 2.03363217564159 3.88839572871969
6.02773551772518 3.22238884327378 0.302358667711430
8.57834988697715 4.57598240448405 4.73935960186226
0.408114223305339 3.58542973479344 3.07052196529599
7.60289142224103 4.25941988573893 2.33778024877669
7.98256135446784 1.72374196300470 6.46400213164672
5.43724635542484 1.07134658450679 5.76143009415117
6.41578918441223 0.821530160766084 8.13746998938425
7.88713446555961 2.01573529606451 10.9312569913277
6.04212615626222 3.27310986290289 7.25617883512333
8.73294524852409 4.56186932648287 11.5155036936157
9.39986195063730 4.36967876959200 8.30476092710754
7.03692462312053 4.03143797031773 9.43123278010304
7.80398673320417 1.35045119107901 13.3429346060378
5.41498671496786 1.16087713412294 12.5711857429092
5.76445738992128 5.64424668512260 1.03770681651333
8.33032444089013 6.95763771996467 3.86086386943960
6.09764213556006 8.22304685486132 0.257508752949778
8.49233308552601 9.43256915344038 4.81659146909777
9.11467300834594 8.62036133983836 2.24115876808114
6.59328234994722 8.66970997191445 2.85766321636204
8.05515339472668 6.60374522988293 6.36270936567404
5.60990150786575 5.55345036092682 5.43968084616091
5.85095513716757 5.92234914223650 7.86978293267039
8.45084492604430 6.94715508451616 10.7840600255085
5.90664986100760 8.01173689011995 5.86431154185863
8.78742877975682 9.40136187178048 11.5739519796734
9.05006621774296 8.85841301111935 8.96529994539132
6.68808759489299 8.77721475410515 9.95878096136515
7.85567564172499 6.14752859289829 13.2756824229157
5.39535421521573 6.37224988013171 12.3737726073591
6.44792615105755 8.20161360989344 7.66122439685252
6.38049139490365 8.84829355437949 6.22062265375394
8.91950660589177 2.23005501298650 1.60571358749071
7.64266669503653 4.54556449182356 4.51823000542507
2.42877490480570 1.13704357552440 9.45669176505577
2.39059955070712 7.05800121114157 10.4670957842857
0.268814308703248 1.15883698875869 1.92594298399841
1.38166435038663 0.286962114478580 13.7212832060348
6.28022470557928 4.00549447076159 11.7982890178733
9.28340223920565 4.18783100688237 9.25527633538319
==================================================
Total energy (eV)
--------------------------------------------------
-777.011838228103
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.15566062647989 2.38371302082634 -0.160437975862705
0.115124506054211 -1.87432395240600 -1.94123649373724
-0.883225837529680 0.720504826433250 0.216484466275384
-0.542847909885640 3.47291156067226 1.07594471286894
7.747387783995020E-002 0.616323930525622 -0.504983275630963
-0.224405505383882 2.10454164326091 -0.265774222707940
-1.02919460681481 0.137373422972550 6.876954113111083E-002
2.11487988981328 -1.59594565558622 -0.746094159707539
-1.11921657660628 2.06566612242481 -6.640859552183716E-002
2.583523825249166E-002 -1.10123052058504 -0.908490208870695
-1.14929037378562 -1.64467158535744 1.74991755375121
-0.753617458714429 0.500820949187174 1.11630209909935
0.607558977154321 0.635762563030545 -0.815142315594495
-2.73797849567614 1.18484147408409 -0.474017930440807
-0.112438298167221 1.23522816942116 -3.22341096023890
0.615134335360067 -0.225192260033210 -4.292187044719498E-002
1.46127019814702 -1.22032766464553 1.72959747588411
1.71911416086837 -2.33079306768708 -0.736388306521510
2.34287926380728 -3.54261087848876 2.18025725574248
1.73930342970644 1.54135455403705 -0.745623279307793
-0.162468823824235 -1.13065935668255 -4.521971356649391E-002
2.25238935360121 -4.999569870442085E-002 -1.78467084461072
-0.317200551783928 -0.855174487838668 -1.36999520900690
-0.214212787303283 1.01627537301862 0.335321074322430
1.17974908386613 0.348492752247079 -1.32364664656014
-0.737179165972432 -0.248435554518808 -2.10535027762174
0.620718441124687 1.99020509481494 -7.811707232343060E-002
0.893862939603973 -1.21292436781703 0.978234568073642
-0.655471700603074 -0.740508315578296 1.11439200559572
1.72257620724410 0.131497222898436 -1.34876552235570
9.041756138122189E-002 -0.119134401126904 0.338207126629345
0.943881882096195 -3.60521835687172 0.486780473589857
-0.671204457493353 1.03311704786785 0.512878195100999
0.244816038760477 -3.30284594387212 0.682210154491777
-0.467431963322348 -2.07483625324471 -0.876093779516028
0.234706286064517 5.718230271081337E-003 -2.41105217862539
-0.335314519737353 -0.474337068440257 0.988470461466171
-8.831911178131679E-002 0.160425604743192 0.302873363721473
-1.68861008387855 1.481002699277668E-002 2.43981724943799
-1.94453183255461 -0.544138867618114 -0.931503456537791
-0.104287573238479 -2.84575827569666 0.980716665686841
-1.40227503192469 6.632427133795710E-002 0.648482189807504
-0.942121822876742 1.20150526089057 -8.017714002929435E-002
0.382883139402750 0.697595358439742 -0.126961657193029
-1.48162787736317 0.434744461750150 0.391437548515935
0.365820632164961 -0.107460732575747 1.25211841773221
2.49166026174282 -0.951073035516756 -2.03908573257914
-1.46867767066329 0.808601968615770 0.453225983240712
0.404914769688488 -4.570787756065366E-002 0.889848145855469
-0.807685649273567 -5.605867295061125E-002 1.03585058880657
1.08634915032852 -1.62791544546854 -0.793902781964274
1.26796782623003 1.35892648950122 9.773015873596679E-002
2.938701638417636E-002 0.463411618684803 -0.594371938373281
7.116075848377496E-002 -1.38836599411313 -1.12972016653681
-0.331548612682841 0.998570673825414 0.431738536551016
-2.47164840625903 -0.911973599220388 -0.708700425620629
-0.479806071715604 -1.22816752521622 -2.003286876727777E-002
-0.394208372577726 -0.793434434879293 -0.627066371700721
-0.524610692016880 1.44389701469125 2.53108116604312
7.257365358246398E-002 -0.266543622748025 0.875703123831775
-0.119817988599910 0.490803915967353 0.742370355706927
0.725337850704423 0.381128376341448 0.514242524882653
1.19619313508712 -0.300668993133764 1.01686212277494
-0.818443224233966 -0.871860577772256 0.578100864187254
0.282186588487517 -1.57534283894654 4.345169205570888E-002
-0.507488099918565 0.220224992178561 -0.420860474179765
0.291648598521449 0.229490660448775 -0.448844384560757
1.13712797848615 -1.498617052876302E-002 0.803038101051381
-0.834894987747262 -0.291772558859561 -1.70106136584354
6.794440234582086E-002 -0.623956442610924 -0.890684904565799
-0.553180962994061 0.649769166071360 0.652663236721338
1.42766917713556 0.678079710280044 1.354315008014752E-002
-0.643305091304152 -0.694170932552409 1.36796029951293
0.143059851495397 1.02939133389136 -0.586141067338524
-1.14945510506059 2.05688433074400 0.493019443196293
-0.388373719474147 -2.21993566749093 -0.948796037617865
2.67465875729959 -0.309620881958953 -0.296218708723586
1.22224394513080 -0.110249562672567 1.47932383249033
-1.23863971910724 0.596332276077925 2.90212729733243
-0.674764198107441 -0.548998991735085 -0.638493852850746
-0.459573172975177 4.28381397893028 -1.81104118166825
0.758900861405372 -0.142290209177266 1.26059916424169
0.804656494037176 -2.03095469404135 -0.996001736364149
0.227747220872576 1.82419879738221 -0.568666381505588
1.58114728627973 1.82041937424069 -1.06042961647583
-0.379439229372040 0.667842401579171 3.291684925410986E-002
0.279064515020567 -0.441848292930612 1.12776884326059
0.559338885857445 0.242001893615988 -0.899686119493367
1.21690592631595 0.951890668697075 -0.719616699717976
-0.982563082692055 2.93190234101664 -1.65061803216009
0.540137804214959 1.85830305366743 -0.481229029316750
-0.142036885083541 0.798949794964132 0.344443262020041
0.680656064825501 7.157283089955564E-002 -0.992480754375434
-1.52160967274815 0.831610132869714 0.383280264840446
-3.16646656192632 1.38829978427986 2.89453627744659
0.825608881990019 0.129869637043971 0.806185976929732
0.140421289587722 0.196858758105556 1.14700419672112
-1.03039842010002 -1.93529010827261 -1.29249735527760
-0.333616742193069 5.804322118105327E-002 -0.103814931777922
-0.862058900224041 0.275413195238411 6.634973966549644E-002
0.351757420628544 -0.293290436046587 -0.451633312223058
1.61586540595182 -0.183556731018981 0.770957636692269
0.129177770128265 2.606445022214823E-002 -3.601974921198960E-002
0.314602461479400 -2.24606150376111 0.697142312572136
0.487078945082476 -0.617039775430281 -0.153865257288338
-0.628616325115432 0.125944752764851 0.137886656280480
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-23.8072303186822 -19.9933717380134 11.6005562242636
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.82026857899944 -4.53017154969966 1.73902381022263
**************************************************
Configuration num. 69
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.216328258728470
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.89592182392256 0.173397856024619 -0.126369057224939
-4.890848110395184E-013 9.80833744918822 -0.117339721799524
-1.609960551203475E-014 2.111250311567575E-014 13.9166973231172
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.53019376511349 1.64409111861321 13.4809644572327
3.93221064506238 0.801847773639924 5.04390192020613
1.34768393553349 3.99741658549659 1.60315497940941
3.77092023201658 3.32980584415426 3.39834418445661
1.51070145749763 1.58081393509923 6.87596091921556
3.90144030902474 1.31926834262726 12.0061725627460
1.24041055265286 4.12412437264260 8.35802549583905
3.43809052168603 3.82043672679818 10.3014824885994
1.41657948023089 6.64593690398593 -7.172905310294972E-002
4.07073186997458 5.72884050480561 5.02911315638656
0.756485560540643 8.90330009063580 1.89719951369147
3.38995480088463 8.20061861732534 3.25850050131149
1.64807088459743 6.60921119343234 6.76365990887242
3.86472422476544 6.27905435560746 12.0572558908406
0.547555448686496 9.00152667977708 8.37278254528652
3.07293125733318 9.64615610974936 9.57712055344767
6.19601004679947 1.62539892312822 -7.369647020128675E-002
8.88264213150736 1.29207018777593 5.17427531525825
6.14624870184512 4.22246065761685 1.52826377808001
8.75766568796659 3.12092296186511 2.74055583076448
6.42084926982274 1.78932718398115 6.83609800138561
8.68655619725273 1.18230214547003 12.0465912149505
5.91561146068773 4.41516314162047 8.37845107000981
7.42104914587981 3.56967081144451 10.9350944636096
6.31971638565076 6.64792130985579 13.6565011993031
9.03349239142705 6.19226489673977 5.14035495191666
5.65057556472768 9.06386397592394 1.52681984720965
8.13184765664715 8.57562270985281 3.43460440125280
6.45127843255041 6.55370995645504 6.48431217152774
8.79625198645689 6.08479734096555 11.9250287619432
5.95379657941290 9.10839500440603 8.57904035539688
8.22786889475430 8.49133242966359 10.2947365151867
1.09373138460767 0.721343156964511 1.94598451577121
3.67694666029323 1.71533690219403 3.73538116856171
0.974135918105115 2.94313585246467 0.389581808218378
3.64598158132254 4.20434320751716 4.63219108453484
5.22611573260943 3.64377866990489 2.73796569628280
2.84948458500556 3.78271469359242 2.13005706404931
2.80087326726081 1.02852335778589 6.19569626799613
0.445863078516254 1.57577498510377 5.50378863527314
0.743836277055985 0.711688031550772 8.08417513308811
3.97351320200381 2.31768319508747 10.7231265948535
1.96084416495447 3.03169680129537 7.41573524196580
3.53120687133095 4.71990086604196 11.7113809737400
4.49059061853505 4.33779199890578 9.15830096248464
1.91360982422602 3.61866131000527 9.74401626964591
3.08583333965970 2.03291187191973 13.1411936693128
0.396747370961329 1.48585915245392 12.1754233327969
1.08335940907680 5.47068426631660 1.01324906123056
3.99081059519516 6.70311453135735 3.72203095752072
0.899775945997625 8.02659607898421 0.517401586757775
3.68817840663805 9.09391134184277 4.53704014267121
4.14194135242446 8.58532482386478 1.88552747693847
1.77462251075497 8.44208854174666 3.09093950046119
3.19137170740087 6.44809786308059 6.19146501209228
0.664416847838100 6.08749521519159 5.51677794426662
1.62538885697860 5.66413470531433 8.08697654117076
3.43310646927336 7.13881994907234 10.7995967171985
0.956773501622440 8.09467706578436 7.09872841000382
3.40381727742535 9.71764500857421 11.1778303654640
4.35316910217109 9.15113907651520 8.67767320712159
1.75890016925284 8.60391360193368 9.46145301378224
2.97713963619183 6.53658841341915 13.4540981344640
0.474842693502222 6.39515340611606 12.4400852647025
5.79001337631718 0.760315191431929 1.22829585485468
8.23962398320293 2.10585966374085 3.91852412917662
6.04396605565717 3.22255076925139 0.291663542985054
8.61941527810890 4.63483760087225 4.65780651782349
0.346751291993866 3.61390484921662 2.88454922741879
7.52807101151260 4.11493954735209 2.29765999579575
8.01151865106953 1.86304725668468 6.38513362229303
5.46606278046690 1.24583238973608 5.63295797609593
6.35292712733326 0.895651115682939 8.17292338298326
7.93514644608327 2.03702917535987 10.9298124603818
6.12139067890833 3.32520210971055 7.25555654743778
8.75666222035212 4.44606355695224 11.5528720298112
9.56887201916980 4.33535165761862 8.20400155652159
7.10775963271898 4.16632993722201 9.46190272382135
7.72287685848672 1.27614558113520 13.4205162023064
5.42267176229785 1.11484811736399 12.5378074028229
5.82222657548939 5.77543132650904 1.05850574466667
8.35055278051790 7.06389989288917 3.95230433002746
6.13061751302392 8.25107293190333 0.196372270212860
8.53482156757803 9.48776174240426 4.83431407283804
9.17266563092230 8.82002242658209 2.26325881442471
6.66587305258732 8.86934463216048 2.81519469876481
8.07032807342040 6.64010661168728 6.39208412867399
5.71756762736515 5.56857997121062 5.40158624613314
5.99057037173503 5.92735641145464 7.88638734179174
8.35734668922081 6.87940772510447 10.6148498582841
5.90337981386822 8.01815511544631 5.87637488969234
8.71521986489639 9.34023635944282 11.5524187744661
9.03773236269458 8.92909550071958 8.93972196946831
6.58847063103398 8.84181913405288 10.0522455779154
7.81073872080096 6.23286823579196 13.3168412029954
5.46178086171243 6.39876510861056 12.3288696042311
6.55295599095155 8.08153106237369 7.82402920362143
6.58702356086677 8.58378423286408 5.97588813874625
8.87692940495239 2.17970479597291 1.63953790710652
7.65548979579195 4.68735963864829 4.45663142559353
2.69877891028691 1.13126345692731 9.20697891053109
2.53827870961070 7.37883055480214 10.5477768157373
0.264657062865635 1.24397821187506 2.28272322695658
1.75181650716485 0.160770369592033 13.6880781626622
6.35888024007074 4.00744664508059 11.7230345296899
8.79081910254416 4.04014565951653 8.73806300349274
==================================================
Total energy (eV)
--------------------------------------------------
-778.014072419424
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.60427174251265 -1.00636665822160 -0.540851176858303
0.993395157256560 1.24521929708399 1.45428499938293
-0.970804049548288 -1.17325510020988 0.102749416793468
1.60970551187643 -2.57146391294191 -4.69319176272293
-2.47995985805757 6.485163883676937E-002 -1.18769178647969
1.82466639335736 -0.838163234283043 -2.66079516383103
9.133078130228166E-002 -0.284791056160099 1.46616255418473
0.733675034885265 -0.397976238320790 1.26130756129529
-1.36192190384363 -1.90105301943108 -1.89248317379426
1.92212501606621 0.640933434246935 -0.765979468459732
1.24068941488509 0.116065584127950 9.093089655467056E-002
-0.211412296023334 -1.82744835011099 0.585065642564297
-0.315642413522516 0.322069567216439 -0.440196403306121
-1.08415011762554 -1.10221180294263 0.870659811133014
1.84553950450901 -1.36245960183990 1.02612006635097
0.125785132522079 -0.826811933747635 0.243955781660739
0.925682030972349 0.393207341871661 0.300081751240400
-3.40286555548861 -0.537551479001153 -1.07253084946923
-1.25861195933369 0.596003524181669 1.38237285456969
-1.19198001841255 0.299722670963737 0.231766482288655
1.22100078592886 9.596814752353700E-002 -0.259458072804627
0.991159421776570 -1.65496738460065 1.53723725505756
-0.889790432751466 -0.362413781693995 1.82337117600924
2.49751748616158 1.61102615794361 0.315744834035069
-0.817264745488044 1.40961873378252 2.08354237458631
-3.68110669635662 -1.25881134769287 -1.09483975389380
1.27566836571114 -1.92144260982114 0.222126384964026
-0.225285287140919 0.522589141892891 1.93975768374322
-0.270087954494985 0.963722190416611 -1.85776766458958
1.57862745176043 -1.97912622492091 2.39702598666605
0.169415911510723 2.78752899245163 0.759209070648127
-2.02968717220269 -9.302182752840953E-002 -0.455688147780585
-1.84572026375570 0.220543549982715 0.375294550310228
-0.306955642832003 1.07997773394119 -0.230133445905579
0.313825331759997 -0.112667104325977 3.908877051456537E-002
-1.28479161521115 2.56940340724916 4.07254568081073
-0.388653966502799 0.100888798814923 0.107729365739524
-0.509509314627248 -0.111964327938513 0.277384904714552
2.03769357128683 -0.865550573737540 -9.550013208255699E-002
3.91186007510786 0.487910676866680 2.20953316576610
0.201989863945905 2.01623206042747 -1.69296923534131
0.112985308197857 0.988813168171028 -0.212086975480340
-0.599861810664378 -6.588926430448960E-002 -1.52674472121094
-0.126411394886307 -1.05148893552215 -1.41020976625446
-0.645731724130279 -0.143681767560737 0.114037402340800
0.663376278498556 0.971301731296871 1.37964376814620
-1.28188240040930 0.683049876785782 0.959413961921041
-0.553724934691737 6.446287910727845E-002 1.54444087312030
3.623425560505392E-002 0.362221806817769 0.324890579721382
-1.17502135470631 0.530707928216242 -0.793681491980597
0.290667539797404 1.58155766296192 0.955807228771476
1.06387186371867 0.298564303099206 0.495706563136129
4.909934532506264E-002 0.438669422260179 -4.117104954762881E-002
0.641140625706488 -1.41075549019597 -0.503480358871911
-0.819200725400741 0.126638532056227 0.489579088913281
2.80528928379093 0.209738321889614 1.06839380785021
0.448354222257823 0.945376950455633 -0.786369622784586
0.925178513988788 0.261096893989038 -0.497278541818770
0.702625454354957 -1.57627571381458 -0.966872631156245
7.286441634584932E-002 0.937113041850817 1.06376896678533
-0.891694406093879 -0.548135845971555 4.894805602894649E-002
9.301655137758920E-002 0.881166932936252 -0.214630545064123
0.708226684231913 0.605685859088441 -0.647200931290022
-0.644839174513232 -0.392436035692183 0.875745092213662
-0.436876534108506 2.11944638156675 -3.648241135740543E-002
0.580540978659721 0.119501370763118 -0.984261978080691
-7.907503912782574E-002 -1.32456382086740 -1.56058587182534
-0.107302634942052 0.741998336690318 0.665402417558664
0.802926450539395 0.735385072852671 -0.616710883619375
2.39846542928524 0.299537532816604 0.122262604519260
-1.53813221247174 -0.409428704094090 1.38009260839438
-1.47200102911899 -0.554517195959784 -0.364546105413916
-0.423104497174042 -2.20188551069482 0.669547012472350
-0.703628826848059 0.375004320255824 -1.25402517356213
-0.666317147552980 -0.287716200197619 -0.986098660771096
-0.870029347526980 0.733160689634076 -0.329046632058016
-1.79931017892482 -0.507627045946542 -5.613666175991478E-004
0.690729730858432 -0.408263638085703 -0.268782212449947
2.19322629135597 0.202174427214281 -0.649858948256908
-0.912630591240995 2.145076090390142E-002 -0.268170094478626
0.259493046426713 -0.750194707386122 -0.351290749774725
0.213563161835180 0.264456679252971 -0.787133520539687
0.331255337679447 -1.52310325514649 -0.235993334238993
-0.193163734353198 -3.086842569882992E-002 -1.31481653655828
-0.370941402454301 0.505531753383326 -0.646449042086869
-0.464329957479325 -0.266018309156486 0.167298902208692
0.541402594922291 -0.609399922877750 0.748731710973759
-1.67189536589642 -0.316910296108734 -0.387992228514870
0.123003675627873 0.800620781156591 0.364672368232047
-0.363709238979006 1.42065233290106 -0.804684679194458
-3.64719116647281 -3.87995765915129 -0.355370523820383
0.337845542982455 1.69054489047693 0.774646191652745
-0.883847534600773 -0.541008955240282 0.130135773739902
1.76802112409283 -0.190152590327328 0.444985937700221
2.33950062072803 0.111640494369765 -1.75516439247692
-0.904499479944495 0.147517427654152 -0.522351819819168
0.516770454731848 -0.101113435407132 -0.121371872425220
3.83012081369871 3.82906569059863 0.301664417753854
-5.657748507553385E-003 -0.468738954035270 -0.583689519897685
0.128110099580152 -0.221345257689172 0.123573962634306
-0.129636121674152 0.335738919084945 -0.280231817413145
-0.863903576770916 6.958879038863568E-002 -0.173117139142682
1.39596945649850 -0.754255348462565 -0.955226124419254
-0.250957920139679 0.794608692889853 0.112169248342643
-1.49942167416855 -0.220567413829471 1.05734123907194
0.559032297646697 0.214182991716146 -0.400242346661715
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-11.2704512589436 -9.18672183799645 6.80276550587458
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.31377229964323 5.08772288115397 -0.921039131527327
**************************************************
Configuration num. 70
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.205824529639827
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90376274162588 0.188034672594887 -0.172893803528325
-4.725317656495748E-013 9.81228874129941 -3.591678848682006E-002
-1.548673940669897E-014 1.229856302521255E-014 13.8895820293593
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.47249737888488 1.66965749629994 13.5519850793299
3.77155677432025 0.842860115052267 5.09267544724106
1.36447463476400 4.00028526599580 1.73131922544875
3.79139152104676 3.31317537106972 3.40818988406930
1.54376750974806 1.60217319758894 6.77502909014511
3.92787802928714 1.34779271731554 11.9269344608625
1.25347290120017 4.18707393104966 8.36544893732556
3.43057871324146 3.84592677627451 10.2795243677870
1.32446034209305 6.51717425596418 2.509365807976332E-002
4.16001916505718 5.76146907540614 4.97745878789870
0.794311859834884 8.79877823341005 1.92152503464941
3.51155906025201 8.11120725233915 3.28198293729670
1.65317842947853 6.71388175153554 6.67508635705383
3.65911783606755 6.30319007629196 11.9749265141559
0.663593504940489 9.05111361455846 8.44991110466094
3.09478901768374 9.67943302467280 9.65864809348236
6.27508812748207 1.70372709030606 -5.035723794611904E-002
8.76913981201810 1.47059923675326 4.92224559870555
6.15428959867739 4.10677030407327 1.53549746374321
8.77852895888001 3.28012502341279 2.56107746956203
6.28197915534369 1.93449420196374 6.78788495306681
8.68147662196228 1.19771342745046 12.0007602996807
5.95260095966714 4.41566852941084 8.35306928786709
7.32820632632164 3.71386969207823 10.9547309497062
6.24474071324516 6.76060771899882 13.6625519384194
9.07054321698985 6.06011151162659 5.04452378414759
5.72545475064081 9.17255168183363 1.57012026980491
8.21088605442060 8.65501593666695 3.37785698905827
6.55923275942360 6.65199800586639 6.40008543794582
8.67798448168681 6.11854730004613 11.9480577310355
5.98773953624816 9.20150393515594 8.67554400635863
8.24954254593461 8.58058525548903 10.3039187774345
1.07108343216585 0.627130918606671 2.14136449384365
3.34994731436450 1.79134824450123 3.82653976221320
1.12824656351202 2.98227697141383 0.488274060581336
3.57448080289252 4.24419529094990 4.73312662144791
5.33537359497999 3.52653667267061 2.84756435610711
2.91157112310017 3.84268704617178 2.19602044060407
2.87425377576566 1.04338895026694 6.36896179497693
0.452785307178751 1.52416918410119 5.48432476772762
0.784682409000014 0.760654293795691 7.91550079244905
4.20845260256459 2.37761208972629 10.6663985717718
1.79105732932470 3.20100420793550 7.15583344351820
3.42386860568307 4.73573878630452 11.6229040708289
4.51034515286784 4.39789051428894 9.17518197596486
1.91562112014268 3.77846142093328 9.83264914445842
2.97237592811528 2.09148516489287 12.9653207426799
0.265406283166788 1.59938854560230 12.4077605359269
1.16357808454641 5.50233001375957 1.23718414265058
3.90914654366100 6.52676865410608 3.50185711408879
1.04416282576665 8.07250827762820 0.522858490230638
3.96278866083827 9.13280842323088 4.50257524630337
4.20201002700157 8.77775263433247 1.96694168933837
1.85546841111722 8.23371793077580 3.03842043211251
3.28157794739831 6.67158039860982 6.16260337112330
0.738936224561806 6.09118593973008 5.53097579877607
1.49416825053901 5.68775067691642 7.93528007089129
3.32646126125923 7.24158594775264 10.6337117703927
1.08564413512482 8.19611671754802 7.05658291146973
3.28831083656734 9.81238897016372 11.2665965733855
4.40922379042703 9.08799047460452 8.88640305630607
1.79408497631755 8.67643731618006 9.52174647692558
2.81536004464937 6.43538627491343 13.3058775385592
0.340284003658896 6.27130988208160 12.6392785357715
5.87327566613099 0.891960310661521 1.19224803759145
8.17891296082694 2.32709249824526 3.71668172989537
5.78801918187829 3.22031492921671 0.218400198780057
8.69947410022801 4.58042945729400 4.67514802950600
0.313168332872488 3.76419823169003 2.93931134518461
7.66036328802913 4.24517608731491 2.04302816358233
7.89553515337981 1.95996622416985 6.27116024228564
5.24023961199358 1.30897974627690 5.62157293215482
6.19249459307533 0.931483274280583 8.06787623067785
7.95837568836945 2.12167923309154 10.8284266872436
5.75515594283176 3.43082888743777 7.15841963068934
8.53732108389494 4.52340030709241 11.7774537821981
9.46796325293768 4.28078386344705 8.20432063648625
7.14179883197310 4.22414208474358 9.43540039457000
7.89640174270908 1.42384606362117 13.4344977302901
5.44394321820725 1.01688402170925 12.5604091972407
5.93657241361121 5.63441119767961 0.918952675750842
8.64579242173220 7.16341697670042 3.85772320141376
6.03466095083741 8.26530725720919 0.289001223968857
8.44747992647218 9.68974686070690 4.73317485191605
9.16428840466830 9.01629851435675 2.11987430844139
6.71091133216679 8.90567085525307 2.79949194673967
8.22010124488292 6.59083210438585 6.35805825223346
5.77070102862742 5.53184515660874 5.35725863753226
6.16517194062134 5.97371171479448 7.77756224625963
8.51089146463538 6.98480838160889 10.5922087527416
5.88766776545970 8.06489338573630 5.86468459002270
8.68726337366059 9.35601580841082 11.6644510855550
9.04700273235887 8.94084836908267 8.86772911686725
6.61729424123876 8.90914258084814 10.1834274229807
7.74307500516529 6.81721795441646 13.0677605614847
5.22564770887353 6.48798991954993 12.3988406377010
6.54677618365347 8.14563365477063 8.02839076470004
6.32525549377231 8.51352649578810 5.11616665347837
8.98002742129504 2.11097888299740 1.60943237012369
7.79304478191311 4.48038432544642 4.94833708592323
3.10394204292691 1.22136160939846 8.88574453074975
2.41249817737904 7.31161360466268 10.3729473492676
0.267590115737806 1.16259989291872 2.01295218180799
1.62688032830973 0.323852850223449 13.8033398197866
6.38373432564586 3.70788484448885 11.9514455317580
9.02011165205990 3.36169236631193 8.44930314500291
==================================================
Total energy (eV)
--------------------------------------------------
-777.236713705675
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.185560638371731 1.17497878972748 -2.34322388678696
2.70073132330447 -0.399191692217126 -1.64453756881218
1.14298757607208 -0.637734488131583 -0.391894899772574
0.780209090427027 -0.219212726637671 0.569767824800253
-5.90593217711309 3.38943939767584 -0.223837034350650
2.59987597515128 0.613111646528858 -0.305742462112587
-2.50801413072538 -1.81349099384183 -0.289951106829389
3.62316622324061 -0.959279019156490 1.00322126611998
-0.410936538680239 1.36569873531421 -1.87204211787164
-0.587527333252305 0.550792128393319 0.596394226804938
2.23851583948686 1.52769668895421 1.31923669907844
-1.56698788275141 0.987649903053591 3.140511674522278E-002
1.92196816277103 -0.273536722429734 0.374409177768158
1.20598293530001 -0.119369714611402 -1.42436741486425
-1.56430964705576 -0.642132283029271 -2.33023500020181
1.86840121503304 0.666887316483419 -1.08532875118975
1.21436365790992 -0.727323962187613 -4.68755771212350
0.286159454806695 4.246935182301464E-002 2.99716805461623
-1.78901696483824 1.88822645809834 -0.168585751387478
0.714371690871749 -2.90079900559331 -3.915740528876361E-002
0.519032245189992 -2.15218384520550 -1.63989048978751
-0.641330279085723 0.106730918848007 0.244422783449126
-1.89502056512860 3.58475852658182 2.08476260358749
3.29698387158111 -2.29831380563364 -0.419290030712564
-1.22195466705476 -0.577448103038140 -0.729826926460916
0.739171709711264 4.35404278916953 0.546333444044468
-0.883042911773061 -0.964410493486216 -0.410727648150830
0.970201906927698 0.788514853394456 1.21990353548059
-3.258740736851220E-002 -0.422823032850380 -1.53475705559107
2.54090936937756 1.40218288057634 0.901322644570112
-0.744478764707775 2.58045478646994 1.38358183224004
-0.854915103785758 -0.660691285581872 -0.117155381755883
1.00530751733126 -0.423662953049742 -0.547128440848641
0.356140092736342 0.424139230847696 -6.033219301611728E-002
-0.713787708412871 0.900165860124604 1.25113253645047
0.146101304784324 0.465113177468102 0.286662723611247
-6.460547738902128E-002 0.292635034899667 -0.409772724858374
-1.13209170349461 0.114193546387802 -0.646788688515032
2.92700697463188 -2.29002379241083 -0.474528297156754
-5.919048954643719E-002 8.866691148931949E-002 8.615952069953478E-003
-0.577765524404969 -0.279914682752199 1.49511754898616
-1.12511482813785 0.986757913609404 6.131343284097570E-002
-4.940120594693812E-002 -0.965249732614636 0.590348702192975
0.216624856296108 -0.251279494732433 -0.342092436874584
-1.338946196362381E-002 0.334888289844657 -0.431484717422103
-1.53647087648105 -3.352369070302488E-002 -1.77733016597333
-0.892281384200808 -9.527977841858361E-002 0.549905749015465
0.664212811625331 -0.130860454225636 -0.105271617414004
-0.471861261643761 0.462231556271874 0.350233656045123
0.366959037019370 0.879144771716171 1.00642529154566
0.100471063493711 -0.814210188860325 -0.415221804094820
-1.05839518893892 -0.260879637405128 -7.018227617721161E-002
-1.400958906980363E-002 -0.140919922968479 0.103035320099881
0.912979146678148 -0.762561282855986 0.268045688941037
-0.575110539077339 -1.15359956153367 -0.874434367644515
-0.709015370842196 -0.654094576638632 -1.48215763971671
0.854029807598538 1.60460579538793 0.371530316087545
1.75012976267018 -1.57632259413579 2.01625814016251
-9.757953103406627E-002 -0.201008102137041 0.882457396429724
-0.184929174869506 0.305794341815707 0.288153105375623
-1.19064036414825 -0.541126825087773 -1.027750528665394E-002
-0.349352233464011 0.948074089998231 7.850588682666408E-002
-0.709470509407649 0.954295671962044 1.55531725351658
-0.938340325682718 -0.740331998525225 1.379951173604544E-002
-0.575944311879782 -0.867806484204619 2.99622814125141
-0.111432903118004 -0.326071710743031 0.151210460294070
0.850737332330168 -9.733829270712714E-002 0.186246813007927
0.323445053655325 -1.13849982748313 -0.511369586391749
0.895585709760865 0.316436119826297 -2.504160465305327E-002
-6.095175933011728E-002 0.892031671628869 -0.627901397066853
-1.66759534161912 3.147893122779689E-002 0.100136237784572
1.56439683006809 0.874545893170825 0.607127618910486
0.437275398806612 -0.680049474353627 0.510042400261296
-0.185792543578390 0.534814946075102 0.185429280820279
0.763409797803503 -1.84929081214814 -1.34641088766784
-0.520431007095022 0.235294686662841 -0.869944730128550
0.356599266014827 -2.51684225154655 0.923312531344469
-0.341354806061535 -0.411096466152574 0.155311556987993
-1.62117678852802 0.537651218401001 0.412268392313642
-1.00153547310130 0.955369637394281 0.255418265106136
-0.130747652214092 -1.643324462859585E-002 0.562591530669574
-0.499565529707442 -0.440452297100404 -1.941701569622809E-002
0.274202835633109 0.100417660843593 0.124684410753929
-0.319297815549722 -1.45799594578117 -2.07488134840688
-1.82688268951732 -0.787678242090550 0.513849545946865
0.707101866943034 -0.760726132170633 1.60181626551415
-1.00013157743741 -0.304550876852852 -0.634615274344257
-0.332328908373843 1.13765584352926 -0.341294864751434
-0.611773643110415 -1.22565006413509 1.86936458596922
-0.219043551064279 0.197420592557551 -0.794712591702862
0.707720236262878 -0.437277877286981 0.463631459328582
0.721650070048318 1.96055874937666 -0.344390093040041
0.681385249444430 0.239321958062571 0.580121025318434
1.50300749932154 0.474551349724467 -0.705887397004393
-6.726722598478063E-002 -0.925993373533566 0.465264698886325
0.275588042493039 0.285590040940231 -5.642851134320040E-002
1.00306049802303 -1.28452870880814 -1.47107911071321
-0.227738036334692 9.927533076446637E-002 0.281461525763427
-0.130930117730214 0.930658861647371 -0.232572655268680
-1.56994300360513 -0.833711221653684 0.267650070039946
-0.798496030791371 -1.23403829583812 1.09264292598475
-1.06287422997737 -0.111603036808978 -0.244549687506290
-0.550261858921870 0.236614614041072 -1.915502334085938E-002
0.295308680770369 -1.75396963990762 0.711786832801577
-2.19383577289264 0.144416042826360 0.814184417057572
1.48863551313379 2.54016049695473 -0.665601741621348
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-17.1392444997284 -14.6831258911464 1.75256881686868
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.77841226927225 6.32487698502279 -3.14803657815872
**************************************************
Configuration num. 71
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.205824529639827
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.91361802664117 0.200408610394141 -0.187521601621272
-4.619158703725951E-013 9.80113152662048 -7.490482107007292E-003
-1.650018069565281E-014 2.127742831200903E-014 13.8637452572245
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.52361925403363 1.70880898749976 13.5402881282558
3.79786313755971 0.768723303303534 5.07788473452105
1.38138251566156 4.01696068566985 1.79254367281032
3.81078201272111 3.38292997132790 3.39225073401319
1.36538279053303 1.70233675378805 6.70558036499301
4.04606581220801 1.36353024507885 11.9111273674381
1.17515812472861 4.18699533931690 8.34436775782000
3.53699325279741 3.79495147461761 10.2383851367175
1.39885061512480 6.49590287844025 8.188516170391508E-002
4.14460249680625 5.80179155075267 5.02738266574910
0.864447374371815 8.83475518130517 1.92674157633597
3.42280337487604 8.09015625676574 3.27972707200299
1.68127156283586 6.71403444680223 6.62180704939534
3.69765802190243 6.24418489876226 11.9019849851112
0.643685866072672 8.97806393459700 8.39705617974792
3.06183188184332 9.60543059987083 9.64581296813710
6.33894800175039 1.60868705174372 -8.790693018921363E-002
8.78421607074887 1.53917463929755 4.98814443439996
6.10887099113356 4.19494975930345 1.41981049582101
8.77643773316001 3.22494478794401 2.50850574918065
6.20124200761000 1.78345514677146 6.76360626871778
8.66127651199307 1.25216393695468 11.9209588458721
5.88690483397979 4.45031828183480 8.32547527510172
7.37808409658673 3.65768258995158 10.9740211459239
6.12877425094894 6.84657857958099 13.6236308689487
9.10744625475398 6.15905785762546 5.00359160515356
5.71780677546826 9.15955171934796 1.67264567926196
8.20416760907612 8.61754925394714 3.43245373542317
6.61505759358164 6.55091896847127 6.36174278621903
8.79110282106658 6.18694686536227 12.1107456599687
5.96100510181901 9.22286256646618 8.74358593868633
8.24053911536853 8.59636756862619 10.2933819705794
1.12880600457787 0.624886216404607 2.19637604286447
3.44081059209264 1.87506536422772 3.89142086779070
1.15760056996964 3.06082224049297 0.511759093817204
3.55191045838388 4.27408514532610 4.74867128743644
5.34631395012175 3.72144048455316 2.78589848658565
2.94427300394501 3.71556123146518 2.10114677117427
2.82823765265590 0.939870682971256 6.39063070509115
0.461318282223743 1.49467489076220 5.34665325251868
0.756638058044616 0.722867181411090 7.81016312445478
4.18671224591711 2.42791849214584 10.6787499875233
1.72157558927000 3.17330808429497 7.19597499803408
3.51953113691588 4.68213974602522 11.5543971537309
4.52238914351466 4.45936847834871 9.21253156928517
2.02872722263382 3.75513110976193 9.65303929009122
2.96164856939987 1.99889088584426 12.9173892916147
0.290172849115094 1.48222484591340 12.5018885728375
0.927327000613598 5.45659409635175 1.30162810233111
3.85357606499582 6.53070022115572 3.52346051632025
1.20769139951082 8.06079031094881 0.564741930342265
3.80185966541202 8.97852793441631 4.67186290861249
4.25315268369910 8.67434414400205 1.98433831473805
1.86204750318719 8.13943240068452 3.00658879416543
3.34764328606065 6.52479557874931 6.11711035840068
0.811978268098603 6.08137163616530 5.36192128909262
1.44806686255665 5.82322468327786 7.98793771633070
3.08242827705804 7.02943687954822 10.6971106695286
1.25621955259461 8.25785034099766 7.06641955388857
3.37527108112023 9.77174505481756 11.2884990656457
4.36801324509965 9.03671211530344 8.95826643436983
1.72807358972167 8.68765401194837 9.55307261127296
2.83829063435600 6.37746302815789 13.2565596437225
0.379066589310425 6.21608148602648 12.6571859120579
5.85928098666532 0.957371923289807 1.35157334531735
8.22123387400770 2.35266148092902 3.72864110848136
5.77499385843885 3.14591364849420 0.172502189025705
8.74341568097439 4.49926760314809 4.56219827640721
0.296425725163765 3.86419228143125 3.01636877374403
7.63526340756756 4.27113857484150 1.95502626903352
7.84733140901074 1.96931010744820 6.30641727023394
5.34709814588664 1.17624550817975 5.53681643479914
6.19408429451582 0.862601104970890 8.12180567283993
7.87883893028626 2.13995637288738 10.8591812815306
5.71094169019015 3.37413312578680 7.06954790252604
8.50637956954683 4.56857801211711 11.7041706927873
9.56331960546774 4.36001909281709 8.39095455674308
7.09204896241098 4.22475226479691 9.47829103186868
7.85837003592187 1.61490473425564 13.3202094205402
5.47229029260663 0.931601119954852 12.5704482920533
5.87267893994167 5.74701276658839 0.914976977231603
8.54184411921663 7.12863609453616 3.87644372418475
6.09607551764803 8.43336721123306 0.239131582379719
8.37180170998522 9.70743025055686 4.60496106266288
9.19151939949638 9.04541320565998 2.11057120724719
6.67508506094104 8.75082146029676 2.96910220802208
8.20544161364411 6.66111461783118 6.32051337749690
5.73840194040129 5.59672210182548 5.27056534020203
6.03282999438207 5.94901952647626 7.82295304051168
8.64896301445176 7.05618093252336 10.6427284366312
6.10606962464834 8.04205915534162 6.04184416711049
8.69375394071711 9.54280563850767 11.5942857090585
9.03228690526726 9.04374864680901 8.92458773042588
6.66854056516626 8.88799186810107 10.1815385617660
7.68508944083565 6.80788661099239 13.1485265701479
5.24660848985995 6.51903615383108 12.2613904057597
6.59107650744640 8.09364479030993 7.92146784515558
6.08964786639873 8.41359551343423 5.03124579747249
9.07314501159827 2.15020109144487 1.55124341924550
7.90583417978448 4.21653317256680 4.97569077876117
2.83647878969866 1.11377710587115 9.21640964748809
2.13176481533437 7.46656220192806 10.8533167546491
0.342638551393995 1.28633719988120 2.23947313897878
1.70369070788024 0.266453058529580 5.830840470493565E-002
5.98972822110624 3.75847644838863 11.6613087065814
8.89118905785137 3.74144610152502 8.47087292575274
==================================================
Total energy (eV)
--------------------------------------------------
-776.656895249060
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.809281092008317 -1.36649163620331 -5.095176451893038E-002
0.250193998226375 0.966948863333688 0.595907484069727
-8.056973809350336E-002 -1.17750053962555 -8.691874949124476E-002
1.96837122733072 0.200438057558988 0.885635051470634
2.03286903995616 -2.26186479342751 -0.996562924674460
-0.832414590397680 -1.29055050293247 -0.803717881746687
2.31495651030191 1.63611812658756 0.303235683913142
-0.964944255515668 0.940302387218750 0.375904710410426
-1.20254983686840 -5.576929907436405E-003 -0.568530943584160
0.858790340298436 -2.38168057741904 -4.13737325291569
-0.921307594074755 1.07826857018985 1.30212502477127
1.38515262497597 5.416657216878518E-002 0.993510130589794
1.77414227073301 -0.793580733359527 0.670937860221741
0.294109643661674 -1.81035403991226 1.15960989266117
-1.62586668206346 1.58016158998654 -0.146923715412411
1.03571434117153 0.111075797674029 2.87342780047459
-2.03539399914268 0.833693017711120 0.476528507968898
-2.47310653659338 -2.36808967038716 0.267195294248125
-0.606078235452515 -3.155689544350568E-003 -7.187758487009907E-002
0.423596297328778 1.94396333722741 0.266663462390836
1.64206677911734 1.14352576204228 0.105674063747410
1.92514112710866 2.03714223385875 2.81741324346816
-0.379381991033242 -1.10428408304127 2.03258849652703
-2.30807495906785 1.68498330451105 0.430834267128835
0.576672922399643 0.534438773308718 -1.14055697844621
-0.604413070146378 -2.31608706677656 0.206325445288941
1.91999946730469 4.436375366020866E-002 -0.908139934353456
1.80587386256505 1.98952260059852 -1.84546584331140
-2.95273666921680 -0.421876456695820 0.674709529846099
-2.83069921001957 -0.300444916185122 -2.81772431165819
0.133851886546510 -3.22809188328139 -0.490273969012037
1.26746790110969 -0.628133462132566 1.24812352885704
-0.191163167650010 1.65008578575720 0.118426825725858
0.476084364133491 -1.19931561063918 0.157533184237687
-0.644865045875556 -0.846451744068775 -0.196667829840513
0.228723598965459 0.310190848944038 -0.354707480757976
-1.29999506836988 -0.308385706646894 0.503528048292666
-1.27886043222522 0.872090985694241 -8.408573479400963E-002
-0.210342456940303 0.720437409134335 -0.908518994089036
3.624600109809865E-002 0.726792706281833 0.547218986424015
-1.45375764790926 -0.361259071956624 1.73071688965313
0.806083399120367 -2.24801721144955 0.391936304091032
-0.460985864377601 0.528811056682858 -0.678393544469567
0.103371393069414 -2.218227080736023E-002 0.944536731812178
0.934641986883601 0.566949526496441 -2.01917939971350
-0.304357611481015 -0.172334651049214 2.852565055101658E-002
1.24212282278005 0.805783760887021 -0.227620618206576
-0.868699710786634 0.474794939885257 -1.17278097059727
1.20498676893586 3.05575048127195 -1.66450506197765
0.439136287814736 0.553021425706883 1.02069141336681
-0.253706494607196 -0.857420791538068 -0.671876381746374
-0.371464945913705 0.309076749388701 -1.65296055209500
-2.01420246211183 -0.242385570324606 1.12277056201314
-0.795512040217791 -0.237648224854252 0.339059019584066
-4.24086493928260 2.08303161003002 3.49144701074883
-0.262815705084531 0.647346688766283 0.683453132893573
0.283580487734954 -1.11082382258001 -0.725898249232164
-2.95609672004192 2.34500489613835 -0.783202418112205
-0.252095966705098 -2.14797398352341 -1.11851369285118
0.248457763074457 0.647033159900042 -0.377196053651959
0.619307837994073 -0.773614833818101 -0.987945685329444
-0.743156649879366 0.155676447122721 5.253634811930487E-002
-0.209624586019728 0.404933933225137 1.86204619594106
1.92771251209182 0.208815534921736 1.74004310098779
0.691524752026959 -0.857179306450209 0.141289228587220
-0.491313141239730 -0.854885470940316 0.129266816857292
0.894721008100942 0.787743256228145 0.643645366173254
2.378551451766756E-002 3.24510109940593 2.01079442041272
0.173053243126041 -1.76205976914148 -1.19737671380649
1.42054347512963 -0.886119443358875 -0.384810410296888
-0.544962800356569 -0.523416091187212 -0.367827728734671
-0.302619845849434 -0.223009135899017 8.923120321298560E-002
0.301589997011461 2.00522366155399 -1.02412300258101
0.446386851227273 -0.298595204256692 -1.46578510859903
0.941105789163200 -1.11674008296342 0.889401947867578
0.473894471554523 1.55335496609499 0.778076254653758
-0.147347921750742 1.84795616150381 -0.197325561696489
-0.434969874017495 -0.421207529703711 -2.05237594951250
0.545232483940669 -0.533902527478995 0.636581074106485
-0.509817294618841 0.629851450412708 -0.148066436060883
-0.715113147457387 -0.356622619351091 0.297964237536425
8.367181831142047E-002 -0.219649593741132 -0.902240449779197
-0.419487724464625 -0.943821073799673 0.820967150042280
1.08984196599058 1.52042293943549 1.15065268879063
-1.43436264414077 -1.62587367079781 1.21027071403789
-1.43621083476365 -0.131355762324014 -0.988781931360181
2.08537980284281 -1.74754941477208 -0.450689321289239
1.33600507116419 0.624260229171340 0.486500792048105
1.21810649979215 1.25852628079723 -1.91833659652474
-0.353826817824224 -0.218801273794245 0.918530208849365
-0.729994497134295 2.41734335303371 -3.76328472225694
3.033132771733835E-002 -2.86380187212793 -1.48194145758040
1.63231104591272 -9.688249448410331E-002 -1.21845670370061
-0.444059050466750 0.705843841500710 2.498639103032149E-002
1.26203218940601 -1.04096449072237 -0.427186911112747
0.690780698766640 0.790163973152019 0.877087291337588
-0.511309199095893 1.53013288834618 1.19637286063969
-8.171085422834921E-002 -1.38934612638355 3.08710382314300
-4.416615053458200E-002 0.161352776476219 -0.431625373926757
-0.197849979171029 5.329862732104665E-002 1.700219428324352E-003
-0.544010156800279 1.17280569981456 -0.826889963515646
2.68675449155206 -1.25937549500232 -0.685249491303322
1.18628658310028 -1.60894048264121 -0.327829786822090
6.721676859539896E-002 0.942981078525042 1.412260700924631E-002
1.47632908600516 -0.137576513496944 -0.290157252216739
-2.15214407082984 -2.00930960524791 0.430299398992985
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-4.86762102387600 -13.3673739208205 -9.05745043282929
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.61457627857832 -10.1476794341874 11.9873316699946
**************************************************
Configuration num. 72
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.205824529639827
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.92326628113815 0.214902898028019 -0.198222133485047
-4.570323839566695E-013 9.78255351169730 1.676606519997021E-002
-1.676792832500933E-014 2.322031428538319E-014 13.8573374789715
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.54492066580202 1.68638537468427 13.4419729096612
3.76206031559693 0.673288286837482 5.12607406549122
1.43163177163166 3.99626543761090 1.76360038443246
3.91161371845916 3.34512369972446 3.39254032134828
1.38756065692690 1.66583644737132 6.66962985289537
4.09211589067799 1.26187143214900 11.8409928912521
1.21939250552443 4.25391206157079 8.39748798333804
3.57279462954140 3.82811500615240 10.2366201066980
1.41444553647171 6.49105172128024 6.072251052154384E-002
4.12396338512785 5.73978501628682 4.91499167676948
0.855434505817507 8.85068867644788 2.03396076776018
3.41089890807085 8.08602424996841 3.38835070318357
1.65945417970781 6.64233535202633 6.69310826701203
3.67658434034529 6.16551386175571 11.9300214400995
0.504722710609284 8.93990821247735 8.31428921773328
2.95353620036728 9.57957882817133 9.71517720957278
6.26141266205150 1.56476115680979 -4.736320224192448E-002
8.74962108111623 1.48628621362782 5.04431594862316
6.05877999548138 4.29532821806879 1.36511505458106
8.84005869501950 3.19398896971914 2.47875539668314
6.21814746023889 1.73953104017345 6.68134165420985
8.73175585371948 1.32563262379938 12.0150326720549
5.87187550271315 4.43319220314020 8.34903770316561
7.45621022732281 3.67302862166349 11.0040658972947
6.10792638784543 6.84339997672199 13.5552561674189
9.11377301232118 6.17324148638999 5.07978082787939
5.73712933572485 9.13249765207762 1.67661608554412
8.26090254443697 8.68388674754497 3.43051639954426
6.57776028462150 6.49637824650440 6.36399975452634
8.77146019895543 6.24102455036384 12.0353127754601
5.91978466519999 9.28424345356870 8.74779103838170
8.30672218651599 8.54047092314282 10.3445205443432
1.08267536773501 0.656101319279318 2.27099430790438
3.47909960457092 1.77666108080607 3.90182058835937
1.01634903568072 3.03013174005424 0.463892623449670
3.53184094396979 4.24222262182890 4.67264004262897
5.24807625188541 3.84847674037807 2.73374962150627
2.96416182949738 3.69645745553412 2.17404185727425
2.81240946914074 0.973147674218590 6.30324962451192
0.501843305583760 1.59207138632433 5.31128315512318
0.615925389830748 0.767057586607171 7.86361809030536
4.24300762137804 2.36601667191574 10.6828150404949
1.68157253040796 3.16899662393612 7.24406054662561
3.56818541026171 4.59004553064317 11.5881664818885
4.48124509661261 4.60846218810911 9.17909617112728
2.12274099253703 3.81575136414487 9.61365239832202
3.05285573649950 1.98875336815712 12.9090152785027
0.331690378066752 1.50599104074302 12.3584847820273
1.06137850857504 5.57886097934275 1.32603425998631
3.88472978905501 6.57075009302196 3.68569223969882
1.20183283710764 8.01154453315422 0.689483482097752
3.51084980733217 8.95934888705091 4.72005846790137
4.22644282491414 8.60750488809220 2.05261474522131
1.86546910663405 8.12178744265483 3.07800540063807
3.19838755555106 6.48080740140016 6.18533738973552
0.736310302398518 6.17271728444325 5.42136295718800
1.48897355116416 5.76786234484227 8.05231503224675
2.98452630047392 7.00082132144790 10.6196941176552
1.24253499866980 8.22063436170660 7.01576717786344
3.44825380495057 9.75422159011664 11.2136506154509
4.29240814995611 9.09034613281331 8.84048182065752
1.60794015434153 8.66099679376548 9.54350063476152
2.91478296105865 6.34350300794692 13.3556846352076
0.424109740356520 6.13931012742188 12.6570619422362
5.97690540248887 0.990171335848450 1.44998873985571
8.25336390237018 2.33619879643138 3.70504680924749
5.87723478599978 3.16142787870998 0.194121857921104
8.71570222490913 4.70149411880881 4.76600714552896
0.369920118322174 3.72621619887578 2.95022298948044
7.64766057348080 4.19052905057352 1.78087974858719
7.76426644381412 1.82104144118394 6.24372892458393
5.30288650207231 1.09482686016114 5.52139351738654
6.20120328186349 0.907678005212080 8.07004039259056
7.94500332617319 2.10067781346869 10.7287138476986
5.71020871331568 3.21972590933793 7.10862906899033
8.53201743488936 4.68777504280859 11.6950069799108
9.55655912414780 4.36295674561565 8.49937025139348
7.15397897224436 4.06371721791867 9.29078041122687
7.80423362270205 1.72029308330529 13.3893919868766
5.41158638905013 0.906417561861932 12.6088792353260
5.71188904009380 5.78478686979947 0.853114457461572
8.54325088649542 7.14239064624892 3.87041797986002
6.06325151692299 8.42270878407468 0.189182073415643
8.43568081443707 9.74485825604432 4.59150634232931
9.12856398767073 8.99994070768704 2.20015620186824
6.61373809272409 8.64489467146064 2.92302967149682
8.24017600207008 6.53101534866418 6.36600123836487
5.81697567693449 5.59425682523730 5.15735754400054
5.98011649266314 5.89834614578387 7.71934589108924
8.54826801313440 6.99872818630915 10.6967976254939
6.12096480541412 8.06256538961621 6.07301259646338
8.77559334672570 9.47099483455930 11.5633518715024
9.07623850142789 8.98993794256808 8.90393608550812
6.72959140736651 8.85920247815484 10.1610312807570
7.70076303137450 6.78365993750241 13.1203047834755
5.19404663072607 6.61366983150519 12.2448362536132
6.45338165827422 8.20846033018593 8.01784712243633
6.27657327911740 8.39757539196394 5.14149127518376
9.26271324084846 2.26035267197844 1.45496623333603
7.73920364681940 4.59587217616486 4.84337903578571
2.60962731578876 1.13183571236753 9.03438101831426
2.41976549291293 7.75975386405051 10.8608565959052
0.271759700314409 1.11286392032198 2.31166443045113
1.55279424629118 0.447632667698022 0.278254952867392
6.19929044793109 3.65421780341819 11.6906158885153
8.78735069116103 3.70355521050009 8.14789878537127
==================================================
Total energy (eV)
--------------------------------------------------
-776.264771007929
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.316732068807979 1.89364254576045 0.864453560938079
1.81920123930404 2.90284699759386 -2.11606952849342
-0.725395843738225 0.164603753820254 -1.63871606474638
-1.72933257437066 -2.84675995199468 1.40735405124809
0.309956359297032 -0.270194649195144 1.70796216891973
-1.93283027689920 2.43941646094134 0.543225685160517
-1.65461798693302 -2.41307619111426 -0.835267624147680
0.894052653086508 -2.18276884325978 -0.737405235113318
-0.869864398990695 1.14356458714055 -0.101709656800595
0.619774084281097 -2.25214214736602 5.72841231081282
-0.809635653858290 -0.847935388534015 0.700300990838515
0.528487196014290 3.481824231903412E-002 -1.41303020717358
1.07941448480810 0.513003833367218 -0.270837162935822
-1.33280398974017 0.849052964409778 -1.09578815143093
2.81975038049978 1.83731251350998 3.343165070265065E-002
0.817077522897065 1.13788016366627 -3.97539048843170
-0.348510967661977 2.63019250688432 0.642896498933400
1.34708437201782 0.814495986294005 -2.70676710243549
1.20028712281988 -2.01909581548992 0.812601094492505
-0.969670321651255 1.56769649663070 -0.805248348402473
-0.784016739614821 0.343879830629596 1.32736401175589
-2.08941888419164 -1.54978156729577 -1.26685548613120
-0.312174181187273 -2.24596526082804 -0.205864233692466
0.148423185813795 3.101019820618154E-002 -3.52316886004116
1.52897030101038 1.37879829328577 -0.441016093007094
-0.887084870441794 2.46167426534441 -1.57679053476885
-0.524318052777514 -0.573306494077690 -0.981832182845528
-3.00578647130268 -2.34806203141971 0.540702478302459
-6.497736921493270E-002 1.37444680917873 -1.25953182536796
0.888566114710622 -1.13364293813016 1.97088005020138
-0.641788033706106 -2.41865837553646 1.27743871787807
-0.466754408363146 1.38155804026012 -1.54854818608580
2.75328237580785 -1.47278182714100 0.184797782699395
1.10024259281166 0.757323012521700 -0.755581475526854
1.19831900207850 -0.280733330753899 -0.122099748735644
0.309385066029217 0.607186872442842 1.01688779425174
2.46076886358811 0.367641849920376 -0.630204282741389
-2.32121883283998 0.561053342501555 -1.57771738993364
-1.77670872960895 0.721041529358019 2.47006809069179
-2.69877557407617 -0.332507733550961 0.386102745203138
-0.261291177996248 -8.780063940209044E-002 -0.899747569713575
0.132604150881146 0.781650556770643 -1.39730726155306
-0.427845569583559 -0.383057996327691 -0.934636488743013
0.187040620050324 1.69963169530606 2.36756136661091
1.02607500324726 -0.392925920117300 -0.723393497374239
-0.470896509796410 -0.737494625172681 1.45734768357098
-0.236483898587176 -0.481196024451464 -0.316249095603993
0.773206051098174 0.621828543893640 -0.284865040419917
0.939191396587190 -1.98356575099822 0.776822971332651
-0.466229956528646 2.85760477906281 -4.18409986056971
-0.513318922692846 0.308789516949185 -1.14435059946154
1.12189540116074 -0.433636716044231 5.230154956426222E-002
-8.371967407112658E-002 0.665567018765230 0.492932198101233
-1.67224305869690 -0.323111410006373 -4.976682929714872E-002
1.36163431690913 -0.943458365364075 -1.16968357411278
1.56355951862044 -2.322334872238422E-002 0.793915921292737
0.228557309327869 1.73583329832791 -0.941823168126350
1.34260715703981 -1.39843771904136 2.12355973473181
-1.01707198466967 -1.15361905075201 0.307732210682442
-0.538721180977444 -1.45142780727001 1.38927196991382
-0.455526694072093 4.778651374755599E-002 0.804444061879264
8.917677331421288E-002 0.758895479975675 -6.502617914256061E-002
-8.321148777119859E-002 0.379062312997254 0.275192238475271
-0.294361729415265 0.580138918983942 0.619091396857364
-0.313676312507909 -1.98879003882847 -0.216439577704928
-9.726462651750901E-002 -0.341342362074717 0.918040615847444
-0.858192903755992 0.345627172318192 -0.137160076305439
-1.13807542211117 -3.07652791713990 -0.730985795676405
-0.628603864905205 -0.158420453819605 0.377176895602870
1.21193313173388 -0.441573630039300 0.937728527203155
0.911719978099277 0.425498243426672 0.336125906903718
0.318346508601790 -0.556385707061619 9.097139099671718E-002
0.445338258697571 0.998663740376204 -9.443115539706459E-002
1.14927405364281 0.393480089398426 1.93444466282437
0.135408430311758 2.12562973830125 1.27089191463125
-0.619881055361487 -1.73149061996725 -0.353380490919061
-2.20563775949586 -1.90451367957865 -1.02191837582587
-0.581393837599054 -0.131739972912094 1.71734892528015
2.17098767547724 -1.54934572894264 -1.62573593054412
1.41157431505551 -0.369440127461591 0.675770795437331
-0.140912327250813 -5.959825791269764E-002 0.284278121935062
0.112500302213881 0.341491110779135 0.346750808469058
-0.509562811235820 -7.142546467997871E-002 1.52864744119283
0.365426561842210 7.169246563253248E-002 1.43889405577409
2.89437007629635 0.277328713770492 -3.03483103695961
2.18187846959335 3.639370257674362E-002 1.28567262475502
-1.64003984605591 0.202729959886895 1.65336885755280
-0.797831855119814 0.545186683177757 0.605982877822392
0.581156820828202 0.473821151057972 -2.576340571054583E-002
-1.436847579463034E-002 1.25337445861773 -2.52712927994583
-3.265788299300918E-002 0.105940315433093 -1.54400064971218
0.488818396316466 1.93597283524842 1.49418857777524
-1.97270891797904 -1.21410434640312 0.764108751749011
-0.873988953876312 0.983543884357518 -0.313143868316747
-0.367723918687699 -0.599240834243224 0.528168434726207
0.490053133090162 6.851080564159212E-002 -0.305759220225270
0.332546150519761 -0.475722027580764 -0.467757724743883
-0.325075100253027 -0.552583123295426 1.00004026067610
-0.614216764095472 -0.363171471538737 -0.309875808657465
0.289107494796568 -0.303026167245669 -0.226155033759400
0.232100289718330 -0.732869838652795 0.831222042000875
-0.318215198150012 -0.724971378704893 0.121219082711753
-2.17155020264105 1.45825298549594 -7.953764946569193E-002
0.330168680046415 -0.432136864989582 -0.226192717421558
-0.485120834790141 0.279772265089774 0.342885479031262
2.82014776188075 2.11691668965104 1.41610771016237
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-8.08057838046758 -2.80244577613138 17.7179869196110
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.15490298207787 -10.2647033582364 5.34139104651442
**************************************************
Configuration num. 73
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.205824529639827
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.92796535192672 0.231830137536730 -0.213932430601730
-4.582758759005689E-013 9.76535863361705 3.970988336811919E-002
-1.722875431148083E-014 1.936082110767646E-014 13.8561991991770
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.54503121966862 1.72504193144812 13.3811719637923
3.75342757308041 0.783275489502994 5.11247939402624
1.40768551625598 3.95917021526459 1.68032929300931
3.88343792778039 3.26576725121401 3.42585489248065
1.33076806968292 1.58527483073801 6.73949809723344
4.01552210334786 1.35276722686015 11.8134015147283
1.17663398287710 4.18959947840838 8.41995785449640
3.64190019714789 3.91860316680310 10.2392494108787
1.41193473291281 6.61214394766955 0.147942936540704
4.12103595854098 5.67154954022753 5.05613100333058
0.801203987768571 8.81308468254199 2.17006076634983
3.41852194668224 8.06932927080980 3.45213624900489
1.71065886535941 6.56264113107399 6.74639852400189
3.56966080413086 6.14768281048472 11.9981054119563
0.467423229929461 8.99954913540617 8.30850064845681
2.93471678461690 9.63544287839042 9.62172958681710
6.23092698343987 1.66384787219892 -1.679743338534900E-002
8.79024673179887 1.52196439283027 4.94923681422789
6.10189938420516 4.31578407258067 1.32752750000259
8.79120099695638 3.20265904037209 2.40164590828627
6.22036734361424 1.77000498954284 6.75130413376607
8.76964199028524 1.30902144797793 12.0673344780675
5.84718387994450 4.33430837220591 8.32895224783856
7.49116882002476 3.62774166748578 10.8271351872575
6.07708786644927 6.87659856782460 13.5282542591088
9.01789623643033 6.29990746404467 5.13287339044759
5.70832514566867 9.03938193753663 1.70447885672599
8.21157686718755 8.64131350244284 3.35135885773800
6.47924953685053 6.54029902255689 6.33690592242651
8.80272594102726 6.15420615097551 12.0668782917452
5.87484198362047 9.21505342242932 8.79110922138917
8.31764841433068 8.59510762979122 10.3040623281922
1.12515437505854 0.695849242605363 2.25456951711855
3.60130372328865 1.76597291800646 3.92832821259084
0.996655567187518 2.96750285767906 0.442062817956243
3.52132369158408 4.20945077896772 4.66833161037049
5.27589319909399 3.83976045187727 2.69596135264139
2.85676366379804 3.57538808563420 2.18434077646939
2.75404975868480 0.936766683769111 6.42507663143838
0.385187470719900 1.68224740254005 5.45027836102566
0.392635009296687 0.807591933387256 7.80756832841598
4.30142479269342 2.41619098213892 10.5546323751808
1.56117943364328 3.14989233207380 7.17306226750366
3.56868844225544 4.55220735951465 11.7216776377991
4.51128622140107 4.74941132503957 9.15118789286049
2.01834510731217 3.83240689083909 9.77550007959310
3.08893796172761 2.02240142685986 12.9043717357305
0.457184000384719 1.45012108801105 12.2516982207110
1.28052018058306 5.49924057783679 1.28801954014459
3.92721561515640 6.60788482605963 3.64756482450849
1.16054422667443 8.11950901940654 0.612431925858152
3.44679269356189 8.98103881236018 4.84388009588061
4.24961016528848 8.68989335354618 2.20231368274919
1.75141636018049 8.07023745062939 3.25098362280796
3.24862915677052 6.40930379904420 6.19357863088471
0.694854232707796 6.10636340118735 5.53585987677168
1.62091064709413 5.73562283050666 8.22253536415238
3.07460785276598 6.86406254285550 10.7315434295650
1.18856738647695 8.07676734206527 7.09195792355142
3.48344690547588 9.64949808476206 11.2171663539551
4.23789436920089 9.03579571835033 8.77309714159048
1.62687627791048 8.69888303488202 9.46293475219003
2.90140324058296 6.35851547503625 13.4588821395287
0.415388892726766 6.13417352150138 12.8046436084055
5.95609607328662 0.834749014727945 1.39754789727009
8.26846913767769 2.34330674072166 3.70146228889614
5.87206503292253 3.25430304781180 0.161623914870606
8.62683948641081 4.67315640179046 4.80721982243800
0.273401608695957 3.76943192812472 2.92232538116004
7.66402641735871 4.15099683308021 1.81356944812428
7.71437682251429 1.78194539083241 6.16391407065878
5.37228446170673 0.985474184952927 5.59370200773729
6.24599304186629 0.984303565666873 8.13998571022826
8.15707345957185 2.08593159037199 10.7741694274279
5.61745147283682 3.16676705562182 7.24090359792295
8.55300679883225 4.65695035704834 11.5658018946641
9.55401833658221 4.42434774830826 8.54515709645434
7.11180295892575 3.95216890567896 9.30115940607161
7.81201551898036 1.60164740206503 13.3296311334569
5.42933734708036 0.875419842132455 12.5977721444155
5.51559849676973 5.80051653934806 0.799487494059758
8.60296231148427 7.23633751342165 3.93910784603447
5.88947636363825 8.38450712710497 0.237932652559283
8.46679533125978 9.66850135291129 4.67192837714609
9.12187403738018 9.04933942661168 2.13169926513808
6.67166592465847 8.63603196298752 2.97126832366020
8.10908877300946 6.42705391421072 6.50204253526084
5.78242489163944 5.61791471730643 5.19114346557675
5.91042248314763 5.92631055917136 7.66358374003574
8.43388783399518 7.02461765453093 10.7193041783844
6.14639188350390 8.15891686661073 6.03723333460493
8.88485537431867 9.53322838784898 11.6489096533692
8.93072551201710 8.94395554828322 8.83666903632454
6.73181646749084 9.04125937485519 10.1310717536003
7.68384493629842 6.49333764537896 13.1435083641127
5.13745643601601 6.58588717724921 12.2296525092378
6.15407341117866 7.92887834890766 7.95885569942026
6.19851512710344 8.40653375951519 5.17516390988051
8.96327089941983 2.14311012071989 1.43907638537300
7.67495394049638 4.69158557460721 4.54988717529088
2.52017721990374 1.24747035217136 9.27606430104016
2.31078007193451 7.37111692121845 10.4913058933491
0.370365349142047 1.28061486373871 1.91680703304950
1.77328236546268 0.380783790050537 1.987874351396783E-002
6.12901687355712 3.72783493309234 11.4961277453762
9.02596222674503 3.88023959266371 8.16413163015943
==================================================
Total energy (eV)
--------------------------------------------------
-776.560644238747
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.15769564577942 -0.516942845264957 0.833272401746505
1.93762597915356 -2.35850175774261 3.85584801608600
-1.56433728873698 -0.460507896442214 0.994049688128951
0.208236486349357 1.57719581677941 -2.99545572498456
-4.091656337532736E-002 2.02616668478155 0.166963843986814
2.04292730966071 -1.71358275134303 -1.21761725303743
1.47671850793873 -0.866677522677517 0.526055889549894
-2.03717942152121 -1.22273094652503 0.357725036230775
3.638189026027611E-003 -1.00054447099980 -0.880199051831781
0.230996579374533 0.748215593295068 -2.43412770526639
1.57016238224943 1.33174065060296 -2.03488452191784
-1.96686336272462 1.96665259742629 0.606660002738535
-0.446257836958300 -0.174369560638513 1.31275455593403
1.93702844589486 -0.730633539376742 2.44177908666619
0.250588489311969 -1.11399677889129 0.421029410031251
2.51101438977541 0.359768382056658 0.987237659745925
-5.698854616492299E-003 -0.942616277341062 -1.39575109152434
-2.29041903858240 -1.63910085903730 0.400956860780572
-0.942092848204594 0.922955473606723 1.87542668831740
0.968609004660283 -0.473435453881810 1.88131800003713
0.599918723201537 -1.98136750367642 -0.561493157728640
0.907487103075045 -0.263906761607251 -2.01253032006729
0.400065818515009 2.73927969641647 8.572730302691482E-002
-2.606498676720637E-002 -0.637708912195823 1.14343710893681
0.498219361769285 -1.64805103436653 -1.28121694719153
0.209867956384821 -3.61115181805457 1.09988288245180
0.552032456871656 2.197186036989671E-002 -1.411791882652447E-003
0.347956773802039 2.41686188474619 3.18209371468618
1.15500264000212 2.29504447958566 0.193614464839284
0.578159402954513 0.424300615750840 -1.16168172968987
-4.814648931819352E-002 -0.844642977900097 -2.64675571147786
-1.01502136928206 1.32244963326380 2.13725184008292
-0.533249541024642 -0.863378865741836 -0.193216726386360
-0.190600659325009 1.20790760184884 -2.23218016073924
0.268418062871841 0.150565820852078 -8.751710137529901E-002
0.325687966230778 0.588217838067604 1.35848480260526
-0.286134514893501 -0.672785730481996 0.547678259145622
0.743886408597490 -0.520881913817185 0.642687434897528
0.765807539020060 0.346326665718043 -0.555715048634649
-6.189443965910960E-002 -0.389421616189573 -0.902765229955113
0.255509893184636 -1.39019406453949 0.745862051595249
-0.419595154851375 -0.249068348134170 7.614332336045941E-002
-0.108352361685265 0.527499402270078 0.991019452591714
0.220579152836267 0.135077009807398 4.331836585563139E-002
-0.512427151648076 -1.36097482805638 0.708045346136584
1.64035584140789 -0.732368959010504 0.155095600346019
-1.14071512227574 1.01899755608733 0.313059717890321
-1.51526393083032 0.797418262355298 -0.219822703817310
-0.411538785550211 0.321641874200153 0.918626370994527
0.675997879004347 -2.30640056487513 1.51967623249737
-0.859749354920148 1.23769069302241 2.41737095852954
1.03565674207557 -2.462366359544023E-002 -1.53141482845637
-1.79828423103431 0.168159574651536 0.546530840851998
0.364265615345083 -0.121151060169486 -0.736680950462898
-0.268251733487450 -0.125974987109672 0.476097101096412
0.526753561835889 -0.217887739693239 0.786069355795566
0.103390881471308 1.20003727381788 -2.88180715210069
-0.228520681118317 0.679284742779279 -1.72399230110097
-1.15884753954497 0.957342269747607 0.520320427043778
-0.467731428736698 1.63115707390012 -0.258877238537025
-1.05919489782849 0.898242096736288 0.806756102053775
-0.815322051185254 0.127193473663257 0.265622062641428
0.108302953701470 0.826024922878098 -0.405863338563471
-1.35463912368334 0.254317836817667 -0.621883499118875
0.399946584227781 1.86440032571831 -0.834267875520705
-0.357769842957935 0.895268135588153 -1.68390223074798
-0.294344577227621 -1.54105230045660 -0.885819222621912
-0.140183756916343 1.50516491831317 -0.549741365927140
0.405695769947614 -0.504830483595897 -1.58230648437053
-1.28396944827512 1.74134092889181 -0.700461282604254
1.23014954697636 0.964864596770958 6.864765736725011E-002
-2.10978326249170 0.449634513094248 -0.270490144658522
-0.359881177741619 -2.37988032882412 1.40953076067423
-0.823269673548370 1.92357208825763 8.483870244184694E-002
-0.464768332131326 1.82140167443623 -0.543080881197264
-0.150061221536178 -1.73161912442158 -0.494003855945060
5.12781543427826 5.72941981270087 4.08617529523540
-0.819913236469117 0.659241681383279 -1.94838782321480
-8.877305604383634E-002 -0.123884652362633 1.11987367640689
-0.595345398922985 1.88399708156626 0.404913857289127
1.77718991972837 -1.28303443105558 1.09236088987350
-0.155827727879519 -0.878694680089306 -0.719404784999501
0.902225967335770 -0.917521771328431 0.103068239085174
0.608773262801503 1.838282300382831E-002 -1.12278613960999
0.367045960328486 -0.583212913393941 -1.30324696732813
-1.13734400711871 -0.280812430904723 -0.889262354174683
0.441955830321070 0.898005077126650 -0.794618837648034
-1.18989761777449 -0.327250983599049 -0.660412052134478
-8.947055638220312E-002 -2.90191429059685 2.04828268130319
0.732120872474680 0.982239510371176 -0.260636758895122
-0.309350528423685 -2.75920768070210 3.84083361274879
-0.866531522578668 -2.52432810179436 -1.74313039449506
1.86594473006102 -0.221042595375349 -0.995225148055657
0.749216523229834 -0.198203120013863 1.38420094541257
-2.33887763998526 1.14750836848304 2.07958035730710
0.807225091404397 0.588086486205733 0.108708904663736
0.201222486896917 1.96544140852690 1.64348615207539
0.127581352365124 1.51698696846853 -4.69789870828782
0.211686713984391 -0.368061149594656 -0.578614473269729
0.280937951595505 -0.401780656081788 0.195997795171184
3.805687447300142E-002 -6.877770372711806E-002 -0.347603787722168
-1.13087422193415 0.433975952439946 -0.372382383405823
0.766005181510585 -0.863493990032516 0.440701168105887
-0.122974708493722 7.799163133956598E-002 0.506892826152978
1.05582471044474 -0.145909763463277 7.342315918094000E-002
-6.26338563481313 -6.08245335448057 -4.10919207783345
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-18.7133756571030 -6.18518667564379 11.6766366936512
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.813330328856377 -11.9901075300184 11.2323080711820
**************************************************
Configuration num. 74
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.205824529639827
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.93869484102508 0.243350804619871 -0.212270535479949
-4.639663336633762E-013 9.74302532186121 6.119879495886098E-002
-1.676555559291216E-014 1.817340456481540E-014 13.8560360467549
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.54121781286579 1.60987652521808 13.3973603624331
3.83217696811228 0.839228423340189 5.25953305900408
1.28788471386926 3.86246688125765 1.78012117941206
3.89897439298982 3.40144494534407 3.32015636051898
1.27139843380438 1.65362352821521 6.71764403888507
4.06118804577401 1.37118338890554 11.7770143862116
1.28359733053690 4.19259882599793 8.51172385706145
3.58051701729360 3.89041752602668 10.2976649508773
1.35386320206965 6.58533164067871 0.208298747723808
4.06471978336346 5.73474486797609 5.01640364369560
0.837197110588024 8.84516121542108 2.12342954864325
3.32564018384380 8.05533215177134 3.58907753716388
1.73872793853111 6.60049444442290 6.91075371960614
3.56998097669495 6.15954091557389 12.0308037362637
0.427675909901051 8.99465743765232 8.34190364013082
3.02651921419466 9.62996222317120 9.66708693697190
6.16335308376270 1.69517649484173 -2.708962350769795E-002
8.65095953134248 1.46617912887538 5.01420057934164
6.10006296064079 4.37884266213144 1.41821279061258
8.79408004360171 3.22130623617986 2.34060518056949
6.21745302989739 1.64420844411171 6.87362076673297
8.78045690651292 1.24921103072986 12.0100812770958
5.84496506797193 4.39202792205309 8.23837445024388
7.47060338050443 3.55228349686120 10.7801288784296
6.12225514323426 6.82099629529561 13.5208568712082
9.08524287246284 6.19247953738912 5.25638527285420
5.62201354701376 9.08983802646150 1.80724865020101
8.25969141391250 8.61501411995726 3.45715891952846
6.47705338886763 6.56169775433797 6.33807079953691
8.75882012367974 6.12673082980989 11.9727880920010
5.83791125187035 9.04637715373344 8.82905119835840
8.30846266588879 8.67273023774732 10.3283343213209
1.17259832053322 0.676816874669323 2.17222088001590
3.59846319245953 1.84352215681127 3.80735601549118
0.960550355119555 2.90487391954224 0.433459819470246
3.59790625090692 4.22865309804545 4.68615363678989
5.34775684084257 3.70994839394862 2.70870085902365
2.78191753542634 3.47692810605882 2.14520365875593
2.79565056447251 1.00084252401061 6.59832409548906
0.336996234095770 1.64077033227530 5.39211326911080
0.253435579104106 0.698565728601121 7.66894561451901
4.29770140951098 2.40187828116292 10.4967140426371
1.58463449100961 3.21030296955040 7.21757564755003
3.60116461862959 4.52659620795466 11.8385511327424
4.42578616611661 4.64293923233998 9.18679682120834
2.01131574612579 3.73066227185292 9.81372632013672
2.99684613968050 2.08232674440531 12.8204801382352
0.352920509545385 1.53977216635239 12.2270506569952
1.32170927165495 5.40246016431002 1.31721563840847
3.94424176429460 6.55921504108523 3.71876133384694
1.14291377209572 8.13978681509534 0.737292124581592
3.68212301535278 9.04754861240411 4.81420581657001
4.11431334094321 8.79647638738766 2.34266563281740
1.71044095326951 8.04652722269619 3.29728331350600
3.22915081196564 6.48901064937863 6.21832162235907
0.736730561913576 5.99186507502089 5.74954015876658
1.78364642207259 5.80163960467653 8.30486585827026
3.08329225493641 6.95197621824460 10.7002084276270
1.01780208369057 8.08647456756173 7.15566561917571
3.49573784833989 9.72098264420835 11.1960344679974
4.20944735176566 9.00485314205369 8.79175840366123
1.64177280767835 8.83395914494042 9.43762653208313
2.84560579401438 6.46768865377666 13.4629798222775
0.295275840427794 6.18134013657727 12.8700524395492
5.88261074966547 0.866112872797645 1.30311034161862
8.23890425536520 2.35570432297276 3.59388861918624
5.91507189423223 3.26534553953275 0.234106150133780
8.68414898567667 4.72670589034775 4.75398590841500
0.211217663220810 3.83683424746405 2.89794252572253
7.64132222167930 4.27756609475457 1.83058970817364
7.73953032288309 1.78218495426391 6.25614718902334
5.29311776946110 1.06752217679456 5.63761917576850
6.31671917419473 0.789799664377322 8.25001147294714
8.23388486600871 2.14795373112831 10.7658112990930
5.65945035643661 3.20972838815726 7.18721722868142
8.55512210130271 4.61004590607448 11.4570799129317
9.69363752131363 4.44139362193874 8.50994695685759
7.00469828452527 3.82288323365704 9.22272481179995
7.84161084834542 1.48057616221095 13.3930814544758
5.34117539933796 1.19176644200886 12.6105555920838
5.67421731984980 5.78147350187504 0.805250113555406
8.63052436179016 7.14962308949592 4.05800339230807
5.93444014733044 8.34170631423692 0.283601168601511
8.57556040965688 9.68709476148153 4.57525065331986
9.13819721284993 8.95732574485973 2.05912660512727
6.71591717972433 8.60400139901543 2.94375355514502
8.07493082322899 6.34927396520761 6.56511610631367
5.74245477628641 5.62784656520815 5.28477436099662
5.93094628558960 5.85253728381213 7.66356208143674
8.45373848516613 7.08964128156767 10.7001281741984
6.18024171594313 8.13175006077164 6.01250180390158
8.82586195040778 9.37918760408487 11.7247409003995
9.02703902131284 8.77720600032208 8.88207304721827
6.84636239953539 9.13065502771607 10.1519280268541
7.62990352216535 6.38754496033680 13.2836145595097
5.13520799686890 6.51525935414331 12.2662518863556
6.21465449619759 7.90943454233824 8.17389879085163
6.27531391388587 8.46447975211306 5.07150510993488
9.11216944883799 2.24704294267167 1.25975801346560
7.75236976641555 4.55726707920892 4.54309472660828
2.56307374657504 1.27134490003005 9.32244914776319
2.01782682786757 6.82155382167943 10.7498037583793
0.436732223727315 1.35753316143923 1.93401249174867
1.83107475502380 0.281245186697317 -3.750285602716130E-002
6.31574239595381 3.55919318239843 11.6759771555734
8.77275284783872 4.10275773576060 8.11220253915933
==================================================
Total energy (eV)
--------------------------------------------------
-776.485119683533
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.499825126329293 2.16451163317241 -0.886412518656638
-4.71734787549824 0.813280775388926 -2.94787961738422
2.08916601433279 0.360105571538244 -3.89027669259271
-1.49760391312317 -2.61696904443636 0.349850712462373
2.090081169753808E-002 0.570467232905938 0.812968223175218
-3.02963581527399 1.46426258259702 -1.48957380408331
0.502326408075938 0.907528811903805 -2.42127747937329
-0.149136095858557 -1.41346365928050 1.60259433774488
-0.390095358035947 -0.698362258185841 -0.232899609613447
1.51297263158388 -1.76199204343124 3.02441924412260
-1.02958668586281 -2.297102330783755E-002 1.62185203087033
-0.200363134072176 1.65637362003718 -1.19503483537892
-0.844694095687392 0.812684834505026 -0.734015495549656
1.44178291826337 -0.629532407486640 1.44620730986218
1.57443542126760 -1.05056256434307 1.41593647367841
-2.00082191878468 1.29269142314042 -0.395490277910691
4.02998819825739 1.04536084959537 0.188310285342694
2.30517684364932 2.30148152576479 -3.65301341439797
4.013984041914051E-002 -1.68104378591792 -0.573001356853925
-1.29090357485714 -3.010720011325380E-003 0.800685175710170
9.555495638061921E-002 1.58207885675090 7.242262638406806E-002
-1.16325094798753 -0.101132479039197 0.892084671088137
-2.50157017377315 -0.443840892647862 3.12628653717479
0.123375994030211 1.07599689342881 0.390178708260664
-0.977026120409300 0.945862994915978 0.206006864129834
-0.184411600403481 -0.802866742523342 0.629836587489672
0.512093117589319 -1.77835389190150 -2.08969694769424
1.11174509030726 -0.843288296620524 -2.69401953830278
1.37227440692141 0.698721411606059 0.560114159536573
-1.05640331740930 0.634613893674766 1.98451466740405
0.409032728286625 1.87440711817681 1.20208828453548
2.18617644209911 -1.58287148086365 1.58430017832105
-0.612750534742559 1.34508920463762 -7.878057079707673E-002
0.750618896259378 -1.47305281221248 2.69146821109046
0.494098101443640 -0.217374411874106 0.759942911115082
-0.270149456002155 0.426185650797004 0.342703027599039
-0.196321128780989 0.909876796742907 0.221732000632077
1.22007635663996 0.458829910812350 0.681974653727506
7.633687318082839E-002 0.272413574466015 -1.96692035935395
-0.944554161082034 -0.112392631670152 -0.278614672699739
0.895205348345145 2.20100308138599 -0.217480558122451
-0.269492064107253 -2.818515283064767E-002 0.586694448778729
-5.689431416979512E-002 -0.878038749847400 -4.232496177983303E-002
-0.567696585374585 0.363915699974285 -1.59230951470764
1.80174930293755 -7.294765467785598E-002 -1.47606439081493
1.73377330044402 -0.605777559097301 2.04871082786489
-0.128635604945744 -0.446756488640887 -0.648193459807361
1.46744923624924 -0.192169642249848 1.28903472401219
-0.483570629866506 1.61215879644209 -0.169901733338261
-0.774975229202054 2.43422181747860 -2.71206384371733
0.489674656994713 -1.92201424877711 -1.51597088421780
-0.362205843431794 -0.321177018950894 0.537768307835200
0.435382349551827 -0.282803020557134 -0.558039444911407
0.280375810405280 0.195352788071951 -0.237990176408506
0.201448171550305 -0.129441969512770 -0.137388458015928
-7.420607700444720E-002 -0.213884080888546 0.400515673541291
-0.440389504834259 -1.45765843865272 -0.242405486276069
-3.83796987999139 -0.589451510902050 0.521628643791350
0.673737213000312 -1.61217467664724 -1.26075113729546
0.705864760277798 4.201469890278992E-002 1.76485493978903
1.22050179298031 -0.346318079248656 -0.185104764770419
-0.645597600089312 -0.258081767558760 0.484262653538310
0.133100302172431 0.592338607088144 -0.911608735334702
-0.597110555269646 0.105753040582021 -0.536326085140445
-0.334787752440531 0.264805784499731 1.29747726966597
-0.125148096524689 -1.13557837323087 1.83395219441881
-0.338640743705400 -0.195319296866347 -0.332156116093324
6.865293796075647E-002 -1.44463001581942 -0.215107198998950
-1.64494805420694 -1.07798676559136 1.32823006451483
1.65514964667989 0.159366708868698 0.560083699301417
-1.15528096479185 0.273576658104834 0.979096103355989
4.06073399761936 0.859880631922861 2.27005718729661
-0.622789485907086 0.539046813429768 -1.73693405261930
-0.497113906822446 -1.08849613229373 -0.460286525328265
0.194006899127070 -2.02426926389815 -1.32978811999864
-7.027016830820629E-002 1.332600915402568E-002 -0.303787932025983
-5.67237401006843 -0.727055064127828 -0.410274936293327
0.778465326763833 0.730804979129221 0.137908148045874
-0.771249798310650 -9.212745372549245E-003 -0.788164178323032
1.37027588520872 -1.47386531262920 -0.498496019214231
-0.989308922925252 -0.552729013641226 2.04132354147327
-0.386837860400393 1.54633186519411 -0.877683849941105
-0.311833511789592 -0.223918410707712 1.43237269364411
-0.220777160062754 7.443465623181202E-002 1.27426610124149
-0.334462644910794 -0.734328812206582 1.83886990210500
-0.769105362401509 0.166492646022287 0.370356951428148
0.962051443259418 0.788958061615595 -0.604925399167906
-1.95004358143276 -0.556894756942315 -1.86691303148729
-5.147152898050505E-002 0.855218595235153 1.12213111898861
0.128468853852692 -0.477487480418421 0.269006727014212
-1.569355630776036E-002 0.682626143492465 -0.935554954709629
0.185509437042606 0.775977873130438 -0.780140970618158
4.099216370306442E-002 0.326573285589001 -0.329382242280268
-4.10436184879090 0.145928082761804 -9.117973145366365E-002
2.69706130917608 2.044229988014661E-002 -2.52948980341553
0.871834359141720 1.01078963831090 -0.322768932529021
0.696520846157322 -1.42546164596838 -0.709085609278649
-0.416931737370901 -0.581782013950932 1.06799650490903
-0.328518994893710 0.225455323258547 0.353933166403007
-5.756756243989818E-002 6.371728964100427E-002 8.375840316689344E-002
0.391598766810778 -0.229660539486095 -0.519312091060702
2.98148316406911 0.767221349543636 -0.807807543003137
0.965405156840413 -1.49024307948979 0.371236147694122
-0.104509042776696 -0.560911950350085 0.342447853060219
-0.146385956779197 0.116102691804361 -0.152983853788625
3.24045538909916 1.03407881957933 1.32810711171942
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-6.32551114016626 4.34317860591738 2.80760763769551
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.64732982452331 -7.61866212819413 14.4404647485504
**************************************************
Configuration num. 75
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.198957897761436
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.93790147214541 0.264522624278124 -0.209168828882649
-4.690327184147403E-013 9.72233853084979 7.419403790408063E-002
-1.698004139289272E-014 1.633596678149804E-014 13.8727371781715
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.62549091200049 1.54327301484161 13.5464845908155
3.72814469409638 0.886451505545400 5.22115959455767
1.24356395325868 3.85981611166834 1.73019242624149
3.85688308076883 3.32733413181774 3.42193767454527
1.28027900536491 1.70585905882045 6.70610039949503
4.00537946809600 1.51882766599422 11.7852147696450
1.42158317063006 4.20841987644455 8.52282138786926
3.63056510816194 3.89484938315935 10.3479042614421
1.29049314013371 6.51836438654465 0.160031980525755
4.01194924308770 5.77729867807171 5.15000165704433
0.768479065604805 8.74126535884731 2.12865307526537
3.22727232886625 8.11433272841192 3.48279194189703
1.70229900340987 6.64854379646887 6.97306627557967
3.52038477530534 6.16414293315126 12.0752811687424
0.489120958405951 8.99030676461167 8.35793533105124
3.08420467241436 9.70354109171923 9.72960592833626
6.28324444350108 1.72306606636558 9.791432541239455E-002
8.67813742418814 1.53122392680533 4.89944510278194
6.12004834909721 4.31906735597016 1.51558534236344
8.68262100391207 3.27216927041602 2.39570119825915
6.24300300217906 1.65268595990585 6.86162922469720
8.74443056553411 1.31243125001036 12.0405491504009
5.77814546769861 4.33288984066254 8.31252005950803
7.40006808069116 3.62354171700786 10.8065739048072
6.07479336599096 6.84073847201757 13.5890092402984
9.12843593964737 6.05052657036223 5.27068874714737
5.59178347749866 9.01813371675746 1.80844352108118
8.18392680628137 8.45322311563050 3.42150099742158
6.54895418171235 6.56710223005564 6.34723798732167
8.64677655558468 6.14568272823015 11.9740668483945
5.80341923276687 9.10022817238542 8.84505892436465
8.26044613175946 8.67922029966337 10.4041333817787
1.18356464323627 0.628458582949360 2.22271947655589
3.63652777328201 1.88366158871441 4.03763753173925
1.02853336877333 2.83779658731922 0.466447656520558
3.67423261370089 4.20418205119301 4.78294139409383
5.31609311511426 3.90698911566170 2.81164462749891
2.80810336170628 3.46586031410991 2.18859078371793
2.75699448113250 1.16034220736274 6.46671762996632
0.384437850526292 1.61147589354611 5.38774388071844
0.389183406237418 0.773683173344219 7.65803967150584
4.24921137308567 2.41151749168007 10.4791523042722
1.60003973431399 3.17892424941443 7.27704422732593
3.46234429542708 4.55071873349524 11.8076184394872
4.47319194305383 4.57565886893033 9.15506145050462
2.12990188489096 3.55159565004713 9.80758210346941
2.87377514542721 2.09362057543041 12.7684922521140
0.344692598192386 1.48019033847411 12.4631443958401
1.24616727200505 5.46091325455153 1.40444752759266
3.81342090624130 6.55601010459819 3.62928026856464
1.17987714374866 8.06998073675718 0.727800747990867
3.73480430151587 9.04298595259138 4.80076410076287
4.02768978851643 8.76790569404643 2.18973531512048
1.69449865941358 8.00035215673450 3.19833171395158
3.21530834434351 6.45714146935267 6.37698587315260
0.769501843214056 5.81064103320591 5.85442888881865
1.76740662386217 5.80617838052286 8.27629265883309
2.95190721429752 6.84742027863728 10.7530974338288
1.02603333170491 8.07083598573548 7.07382760836028
3.61738322856776 9.71932604807962 11.2142553144869
4.17616273424465 9.00872743845041 8.77268292966835
1.62111235523236 8.95613417940278 9.48680587488759
2.76476594751465 6.50877111916353 13.4172330236600
7.676127186994833E-002 6.20157694521601 12.9276720885320
5.90881693239413 0.899038846073994 1.42481487463520
8.23219668185823 2.35437778561272 3.63209763130699
6.02496245998177 3.29808617954770 0.258194989949149
8.68842020009288 4.63794744050563 4.60682615762006
0.147521217653717 3.66624224423803 2.93267269877730
7.74840934257230 4.39952638102270 1.80371118795363
7.70214548128374 1.79466617984900 6.15524332279224
5.29660536082894 1.10153157000705 5.72651754184718
6.28426421597384 0.760869719796903 8.21228616744676
8.15489014920448 2.16312626634341 10.6809604236786
5.67987602929673 3.17565435425240 7.09846208707290
8.42147829789070 4.68590712520977 11.4504387276275
9.63964530394802 4.45991889289830 8.60562955716258
7.05963613465371 3.86879127067396 9.18666830767496
7.78629398244860 1.50164594198722 13.3727071733487
5.33573946864115 1.27983919928324 12.6664974194907
5.65099259614633 5.72962679449167 0.943037792317939
8.64228960375887 7.18714365302823 4.18435449841918
6.04797402989206 8.38411499454187 0.358704430705147
8.50573883718863 9.64656559689004 4.57226410747109
9.16658122505793 8.79611084093121 2.17209053334395
6.71621528984205 8.50501072173476 2.85511959840713
8.21084687975685 6.30737928733639 6.59243407074635
5.62976631758280 5.63954634617275 5.28942252343570
6.02395952096379 5.86040274311431 7.82570912021185
8.48080862670006 7.10518886510334 10.6606080345532
6.13636277261506 8.06465087950627 5.84466493228260
8.81177533068583 9.44203034459598 11.6956056219376
9.14738329707168 8.70723224703281 8.90768323514921
6.73741250191385 9.11566904472970 10.2030398101067
7.55306081970709 6.46390738792868 13.1787091749575
5.11111137148824 6.55049827652598 12.3271481037998
6.11379835566328 7.79282482465257 8.22465162954624
5.92693045370847 8.05773823447280 4.94094473025275
9.03211794509916 2.23454427470403 1.50072130023535
7.70891573318942 4.48733180652563 4.49569031482352
2.95982092398765 1.29554170501999 9.08277893696667
2.33603468129559 7.42484244039811 10.4221962530263
0.416357638995889 1.33732149078398 2.07869820099208
1.96118392445302 0.225191888390694 3.458144465631904E-002
6.19181970757662 3.65535639227486 11.6184139461333
9.31369653040307 3.80598312532411 7.95377013434251
==================================================
Total energy (eV)
--------------------------------------------------
-776.458777708274
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.92875305675718 0.836487648580267 -1.22101897972711
2.84671596187092 -1.78773397652184 1.82609087567500
2.18468494081105 -0.198913531445392 0.422154732918427
0.242922782778075 2.09578719112431 -0.353483229989493
-0.400916766641823 0.575399527909824 0.131827844461181
0.989616162101347 -2.34699604207352 1.09057702756607
-4.08532288588585 -6.071952942725881E-002 0.413785028517759
-0.954059761355799 -0.639839453003147 -0.768080228332110
-1.75192055971768 0.529709279044587 4.849035968765841E-002
0.237789955891326 -0.979239212351165 -2.88470931802392
0.417190270495807 1.73878388572861 -0.365262416365280
3.31576547970225 -0.380483049730263 1.12576443425136
-0.230257884843574 -1.39012527487278 -3.28915025032191
1.51907868740951 0.244273420983754 -0.723038196835115
2.964473848533435E-002 0.568674577151003 -0.829532299918516
-1.63742095714676 0.402439055399692 -2.44466024630644
-0.657956435465644 -0.760649860187615 -2.99001879428516
1.30197143828514 -2.23134360431060 0.689205395591687
0.736519005240566 0.866098569021275 -1.32287766823283
0.369114550618736 -1.01292286686044 1.22929687061305
0.424408137004148 1.32871922512087 -0.291350100988007
-0.235755544668067 0.471292697446233 -1.07367138984830
2.33617201871311 -0.425465927370765 -1.86806481823589
0.248431372184865 -0.708555507530223 -2.32552925205600
-0.812154801951837 -0.596692959378875 2.00718833051654
0.111646198827797 0.569171231936823 -0.235443406841564
0.526239690622656 0.590365901773916 -1.69984302461858
2.14247928673833 3.79747351284286 1.32511793528638
-7.977770156175550E-002 -2.10678005031855 2.47243065230260
-1.15055060960679 1.98441868917758 0.461059119034184
0.250578217270391 -2.63117993330010 0.117153484629379
1.29689748339957 -1.07325100528623 -2.15434717107195
-1.94578336497463 0.783576049317415 -0.433466584063159
-0.368747329106547 -5.579090186885911E-002 -2.31631349873398
-0.126879467995317 1.12995810476433 1.45945515766576
-1.04822120317974 1.00572089223205 0.339301103152643
-1.22768433974318 -1.57332157566737 1.28782158763357
-0.827951599950757 0.556132870082639 0.306255545959388
0.691521441202411 -0.976323942151670 -0.536076328945833
-2.08161673372053 0.279183561429760 -1.52571327839979
-0.391909830177416 -0.886699038096578 1.77304081650127
1.10253087032195 7.404159846528370E-002 0.596494008174914
-3.364693324768886E-002 0.762572581071482 -0.184723890403581
0.620654345431649 0.671284131192095 -4.637770076287790E-002
-1.93499448777946 0.168670020929829 1.47258838990838
0.115229762738228 0.987506145054480 6.325890601050596E-002
1.54965047248085 0.776956938226718 -1.20234828840614
0.112015807608009 -0.501850785495387 0.379421903183241
-0.389233429815844 -0.129876544105910 -0.676622546277222
-0.507836408873630 1.06926706890744 2.00825608519968
-0.403582405615860 -1.03254643777930 -0.982183354111997
-1.43456698609265 -0.673923747712594 -1.21927358937477
0.718797066109729 7.292024671741280E-002 7.154636641195053E-003
-0.904905191313518 -0.331994215707456 1.16866754803727
0.435741471933270 0.484166857713718 -0.619321265433461
-0.292225441229562 0.289162579526901 -0.142840549196808
8.234649905730596E-002 -2.06313836702339 2.58406922978893
2.89075449398699 -2.58681895490997 1.09760683227571
-0.426418346607072 1.35601306087664 0.844710536038081
0.203389324186810 1.07887559581663 2.39833863885118
0.729164324777476 -0.669544151653064 0.263938693916251
1.96534249220553 -0.270917715178471 1.58703142179908
-0.347357791028240 2.984187057660424E-002 0.542098163017264
2.74705557432625 0.111163330071348 1.19906182486809
-0.327828352104949 -0.354629464754983 0.889128200291299
-1.49190781453331 0.614299863836154 -0.693086133412334
-0.354922314149740 -0.206808874517889 0.489089132372328
-1.18493749593633 -0.465951535472831 0.337592830281833
2.93555678263942 0.710672810016574 -0.941045226238769
-1.51422108531829 0.636813612602770 0.193478576435300
0.696796586259655 0.266573197674926 0.576437461845490
-1.71254422523639 -1.15684931956534 -0.809978181499347
0.555564479872645 2.27429116835432 -1.67074911631692
0.301037293541216 -0.773431624885260 2.28866824075046
-0.151853670737968 1.14694691884819 1.57017546142828
0.488788221714577 -1.19632801251761 -1.948132057906467E-002
2.44368569870611 -8.813712884205224E-002 -0.585412605353802
-0.201758402955178 1.063828915506548E-002 1.57040922958144
0.750163543418851 -0.192961033164778 -0.162269426634095
0.333425636823768 3.072215193686100E-002 0.665989236102524
-0.143921734329910 2.14392648005658 -0.867780846897366
0.558535667406942 -2.35034451854426 0.535834960129253
-0.805212286214169 -1.59813653670690 -0.365766255609548
-0.181333370869087 0.349646965253756 -0.506322499657402
-1.41053109498147 -0.491197244780574 -0.183403187225178
-2.01531511857026 -0.417546936279330 0.541899375946464
-1.83197057704307 0.583651268922542 -0.688295711346873
1.47377728158550 0.734956392842844 0.688010047562973
0.486237269664315 0.922303215050822 -2.23947962983395
-0.269300245370293 -0.777661572251298 0.902052825843390
1.24631826078236 3.414764384645678E-002 3.14509274755941
0.265303996772951 0.883091612760829 0.344253037499674
-1.95642475685684 0.648015392892236 1.20045054155222
-1.08608288650460 -0.304220454040942 0.403958441015043
1.21875819119415 3.998253704217529E-002 -0.899094406969982
-0.893442905802828 0.384879207790749 -0.401123342116009
0.337372956078089 0.825191556131780 9.638650941909856E-002
-0.822797914844092 0.315327548915600 -2.55155128932451
-0.186872241871231 -0.896710095369093 -1.36056878582283
0.916799455555309 0.321962483484293 0.446702931574041
-0.548869911368335 0.383975044909576 -8.925773048754244E-002
-2.93499030898687 2.39339713709609 -1.18973145543819
1.52155681877131 -1.94020932179980 0.382480371927840
0.257223428916416 -0.779346507923647 0.476699539486269
-0.180001010488357 -4.329077692200426E-003 9.122616204772996E-002
-0.466731736559532 0.155588341598848 0.373966896966659
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
7.24621624734311 19.1863705661199 13.2599178055101
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.85384008666479 -15.8032235307524 3.58245998888128
**************************************************
Configuration num. 76
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.198957897761436
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.94627029214278 0.258862124322495 -0.197695339591605
-4.793509968260200E-013 9.71381814019660 7.865729087960856E-002
-1.737180450899176E-014 1.129806536032312E-014 13.8748617123067
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.61363047001418 1.60975553867374 13.5118381522504
3.76817101265693 0.848355161458899 5.27458131239997
1.34514671993646 3.93785632725597 1.69967844667123
3.86404287134804 3.36312483486774 3.50274133905368
1.23311149948301 1.78388061979506 6.75586155149207
4.13092602231339 1.44683568915200 11.8643379118946
1.36875742209195 4.19469620549965 8.55287738109878
3.60494939763752 3.84790204360256 10.3507343411322
1.25754799019967 6.57940170605424 0.151701841895805
4.10190279944097 5.70833591745111 5.09135178480721
0.824731698240699 8.83752325717406 2.12938513980466
3.34326067145600 8.11426148029427 3.46675743390147
1.72003912220437 6.60945472194518 6.84668739255978
3.51570017857929 6.16276048251582 12.0770469814684
0.513422163845231 8.99667271370534 8.38082416669975
3.04610313510600 9.71626087593533 9.75123367350650
6.36855918286325 1.71297349955529 6.378865296695806E-002
8.77027386730751 1.42174954690775 4.88986611392174
6.12865030768387 4.33489171477070 1.57239657649341
8.74994897122641 3.18357196395632 2.43683229594810
6.28610652256734 1.69674435228277 6.69972198904135
8.75375673352065 1.36738769809284 12.0185030466545
5.78934592024846 4.24287512153469 8.28169727646149
7.50663575072483 3.63154328332965 10.7049668011980
6.01458257683430 6.79018156790529 13.6329200349727
9.18779332571173 5.97593890379915 5.29142864243816
5.64790185454888 9.07793468734294 1.71898793304757
8.29771769442838 8.55722950670100 3.52786011493384
6.55162684560739 6.53372669028827 6.51763663394287
8.65487937199112 6.20888835743066 12.0258007702666
5.87744099530841 9.08277732057049 8.86905259366884
8.32092661395680 8.59917652187907 10.3610147375172
1.08898949629810 0.671697974481323 2.27779411291568
3.61930136578789 1.80930100849586 3.92629651208699
0.963479429427884 2.86795793569376 0.589482543454186
3.52623585396558 4.24471897153109 4.89987515306461
5.30253079537937 3.89127981207789 2.95720453989939
2.80320355629638 3.57907904536394 2.30296768682027
2.68777137008050 1.12266791701599 6.38689915556748
0.349815249312042 1.60938920635238 5.41861211564966
0.479127209376559 0.818964068061856 7.77010267430167
4.43192136893945 2.35973578025676 10.5513071047619
1.47345193318766 3.23632822277783 7.22006859417565
3.42270757787061 4.58957556790543 11.7808219879467
4.47668188283175 4.61059462110085 9.20405364824464
2.11482962296913 3.53171260792696 9.82901083124903
2.89546669091012 2.19934874366496 12.7276739218486
0.393072729726472 1.39664378217745 12.4880661949821
1.20332121158471 5.46893901057960 1.26229790848978
3.66658949426058 6.55452064573810 3.73833144800378
1.07753110004062 8.08259378711825 0.691745815382964
3.62422472514731 9.06178484772352 4.66349916191882
4.05413963417603 8.71450708789497 2.14076059928372
1.69571701134049 7.95310502003658 3.29862462738433
3.31757823499998 6.53074812226508 6.37074639753262
0.822256748088423 5.65457706137187 5.84805681514371
1.64060850092248 5.73137979381287 8.25842143091133
2.84030909066668 6.87852344538640 10.7443374898533
1.02836933607299 8.10570962345038 7.09728106658009
3.68624022677063 9.68154824051638 11.3381119915545
4.26169662788780 8.93019248071603 8.88056541125570
1.66859596386759 8.89880488856472 9.64680722749210
2.64044894225738 6.40133167829957 13.3516095174872
5.784359969929822E-002 6.21692410441284 13.0315886347602
5.79661198721528 0.949052706131716 1.49210675938870
8.14104557217177 2.30802249549239 3.61729586843511
6.05826359723625 3.28771827691145 0.320638191463066
8.72157288660325 4.57334683326442 4.60166731347326
0.345898944293089 3.52603891335469 2.90663990840909
7.80670912336820 4.43333228557791 1.81940782545145
7.69905938716618 1.78727533623704 6.12016221193954
5.27492921006681 1.07901534983358 5.67531246444841
6.29815780369769 0.858228233918154 8.07017190643404
8.03808147824066 2.06740307233117 10.7986213044999
5.68652655565687 3.11910726208240 7.16997087278320
8.41750743975663 4.70391626899324 11.5334342902662
9.80957853306609 4.42468643894191 8.61108021641052
7.10146172217942 3.88088560048043 9.20428278921436
7.88896292544238 1.47683519839999 13.3817285061295
5.41993880481007 1.22387994504803 12.7532294864396
5.63564767515553 5.83605861916739 1.02377785975354
8.70245521463416 7.13301470720458 4.24728063205044
6.01116114796237 8.32903736919631 0.342173772867061
8.36607419913540 9.66374007835741 4.66497644920034
9.10058299632633 8.67440111866912 2.14393029658581
6.67943684037431 8.54690413064547 2.85333218117097
8.16315060123699 6.33373726839006 6.60286943142804
5.71393530125024 5.70208930921924 5.25283449171753
6.02655455365846 5.77395114063796 7.73009760330845
8.40378218583908 6.99125437057184 10.6849581586625
6.17841271713813 7.96594664495598 5.79304822086758
8.73523850697228 9.46370303308882 11.7041169029869
9.05139879246151 8.83391371631629 8.93138726593039
6.69008311064944 8.95627834480241 10.3178889419258
7.51454602327632 6.43149830573129 13.0874591358252
5.08732843381461 6.63155928114459 12.3135947790677
6.09759734991215 7.79611543649402 8.22656932492525
5.66537518668686 8.27350623744978 4.99568311867358
8.87914722286444 2.01189127075847 1.43124172130192
7.68256972521941 4.45036940070668 4.82804851913728
2.70983861102586 1.43232060304487 9.54699108764599
1.89660062137974 7.27600527029963 10.7662675527152
0.353928696983452 1.16443157844716 1.89895590696476
2.16180238213312 0.469358545662379 0.395878194102204
6.22998602667202 3.65195106506737 11.4392920404984
9.07318206842715 3.82450407559384 8.41772660912438
==================================================
Total energy (eV)
--------------------------------------------------
-775.921594306066
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.736039138581886E-002 1.82670378544611 0.931536904617264
-0.379588932322383 -0.299366805421953 -3.57497317219625
0.632155326558829 -0.388486628802346 1.48756816167110
-1.52234750552958 -0.232178241879801 0.429425284539596
1.06029729947563 -1.73207271929228 -1.68971484618639
-1.72401915593135 -0.661081624008215 -1.872076507699439E-003
0.737186158620207 -0.827815221563703 -0.757008091854920
1.42287748108901 -1.52081239929146 0.658775124533581
-1.91470677334081 0.513547898247427 0.154872574476277
-0.500360264700253 2.51000309870976 0.223811301014796
-1.33938856148802 -4.56595099933030 1.26349687751148
-1.87781650843783 -1.65484781202656 -1.77564791382728
1.06745031228837 -1.25757842379049 0.864734199621353
0.685835357515375 1.42786999522752 -2.12390864064526
0.926878241553016 -0.137129625770373 1.80814322223102
2.37468389600038 -0.418986188064281 1.63440825147625
-0.629328036450439 -0.205544096263423 1.03750393138991
-1.70436002218464 3.81196440656442 0.209653246339457
1.01385288880013 1.10657617581763 5.250691885822506E-002
1.41984352956456 1.23578513368225 -1.34519645955759
-1.35437496572536 -0.483149207237317 2.49006965175332
1.25628507492271 -2.98740765705643 0.912624923993166
0.336862273095949 2.03174105488203 1.50635077028344
-0.937833461000940 0.212194760988673 2.92535574653232
1.54989217026398 0.520563657320530 -0.237343696168605
-1.74622913304629 1.30640204430739 -3.225293656147693E-002
-0.656159096741605 -1.65920001332961 1.21521414842935
-2.78042982786137 -2.88397434463175 -1.40318939896750
7.642472164165584E-002 1.71995373177969 -5.27048294273882
-6.537822774492130E-002 -1.18959134349429 1.06870229270226
0.614706353175331 1.15761822916159 -0.118704927017856
-1.69108112539401 0.152650467285019 1.77506821445869
0.500095165537754 -0.111888105907417 0.790251291972778
0.283251024078135 0.238282259994465 0.514006018856736
0.828980668993220 -1.58619396135479 -2.39724676446722
-0.124989863515023 -1.81535374328340 -0.994347313048714
1.10530408745376 5.869806612649286E-002 -1.24978206926560
0.684575725854822 0.714245128495403 -0.272947788926421
-0.358774945369776 -5.363715536175558E-002 0.981088444261296
-1.23763058559580 -0.162289912097222 -1.05600054667413
-0.860144499719965 -1.01633127297405 1.74063699528635
-0.670312898117215 2.02696970254995 7.311479347793114E-002
1.09986176952555 1.66675027930286 0.484882889159817
1.02430179384242 -0.885291771685039 -0.627793981507750
2.173015949954184E-002 -0.802939793920367 -7.856233513685580E-002
1.731313710566653E-002 0.295999137976370 -0.556422106337936
1.44260377549780 -0.686913314325325 -1.01797157881815
-1.13063880018506 -0.234272467272801 -0.662474633242746
-0.154061448132383 -0.975530865056228 1.78387473132732
1.22785106632384 -0.395598530558829 0.563852943975827
0.191413790067951 1.14020760390912 0.457398200418067
0.838314334881845 1.89338138659155 3.07566057136075
1.27465129169229 0.165711814782935 -0.563754330931635
-0.568053881304927 1.90939667887532 -1.59155905657610
-0.772494065656529 -0.331125982853628 -0.593833623584594
-0.529179913979437 1.05065529621360 -0.383128659372222
1.16286540286723 1.73561090131024 -0.575581817874790
-1.09349100571256 0.418591509961211 0.707001743082592
0.208037231553253 -0.942179372473509 0.192411411885416
-0.757451550838707 0.707187722694907 -0.542914529960525
-1.56616787131851 1.42178825154482 0.579417636982013
-2.30723216813539 -0.476157202987221 -1.72544064313954
1.55540293796454 0.637472795313109 0.467099839440435
0.261452134796746 0.141686082528314 -1.25680149737028
1.29413433224243 1.79524739393698 -2.00756903237884
9.381201136572238E-002 -1.13632595979645 1.75134063004222
-0.355522801125452 -2.431610811424124E-002 0.419303253463406
-3.20496595892203 -0.569188272225058 1.51525154626554
-1.82936196680663 -7.384711232492738E-002 0.130677524335279
-1.07356386762618 -1.17921654033013 1.01600513316820
3.98079641032395 0.624047077585745 -1.43933080833373
-8.809448569112356E-002 -0.828599766101617 -0.542865607357598
-0.212134042296694 -2.56379365532664 1.59256295893928
0.331768394183465 1.77199749701490 -1.15532937278933
-0.636625297734034 1.01838978644598 -0.528592301262687
0.820810716471554 -2.26515578040928 -0.984894053258988
-4.58156730417235 -0.141699124181679 1.32652959055439
-0.107825975370527 0.413414061441327 -2.23129137622295
-0.535875194714628 0.261113307078279 0.989050022997909
0.156904817011608 -0.359126543816145 -6.976872426578469E-002
3.214702643996214E-004 -1.55718683237056 0.584120219564331
0.239013782617928 0.983707544208507 -0.735404676964184
-0.254592765625870 -0.583481539079910 -0.947997740760358
0.712780573957294 -1.44367312458803 5.506184598206827E-002
2.59208129716917 1.45570698468902 -0.139744469514824
1.47194043954666 -0.183818432789018 1.96774905045446
1.20270455103858 -0.484441141694425 -0.850054678585651
0.579443600077189 -0.755381700712297 0.625835464874348
-1.37623730400196 -2.27506080770452 3.10319603806474
0.624052774585109 2.28624124079421 -1.74818735794370
0.378082085956154 1.40116888080134 0.901535582122509
0.735122465812372 -0.257378356123759 -0.944974942211551
0.954126337389730 0.475202110233365 -0.982605914420435
3.939696587340199E-002 0.237215260267251 -1.60961349363321
-1.99593552274000 0.901744080676114 1.84687842787744
-1.45192780485828 -0.269396269094465 -9.671298939334307E-003
0.786515364889472 0.214980658299620 -0.419682532766973
0.584099111078904 -0.868494187516913 1.08097116189510
-0.134521861528396 1.06458056075619 0.310705671563483
2.89027469195955 0.314817913915953 -0.818883772191995
-4.203414539110587E-002 -0.497451946288162 -0.970219558136737
2.19746680311551 -0.792475978911172 -6.583121732545151E-004
-0.887566013549471 1.24095048487005 -0.266090377412387
-0.298864457688877 0.203793891176011 -0.576047278045725
0.144129370146855 8.124092329351205E-002 0.156859181768164
0.256183150529321 0.186975948825300 4.856748690915114E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-19.8753885110351 12.8543371771399 11.4823689087829
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.8055990057704 -2.12161053945765 2.95310620247220
**************************************************
Configuration num. 77
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.198957897761436
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.95229008462810 0.270959217201596 -0.177423821056704
-4.700323483467075E-013 9.72876454334872 9.389731887475884E-002
-1.712892426260624E-014 1.198443133959570E-014 13.8478903237938
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.67540492004313 1.59597242289935 13.4290927599825
3.72899936204522 0.877626240421747 5.14795586498401
1.42668830285109 4.01050600730206 1.73795013479892
3.94706318762689 3.45260286202498 3.43453361395935
1.21711498270170 1.69804519877913 6.74863764795216
4.18335064075851 1.40484690567451 11.7451491088935
1.14612813673658 4.14304214927908 8.41929325448984
3.54642621322878 3.82958607503607 10.3040861217128
1.19303620092456 6.61266170138646 0.240975059858389
4.01090742235978 5.76397736117042 5.08575329793757
0.634880105080357 8.86263344859292 2.20766761191449
3.29980404055680 8.12346149159919 3.49390303523169
1.72927480419153 6.61078873131367 6.76531952672733
3.40917850521699 6.26425069946066 11.9973999321497
0.575428846153993 8.99695385838381 8.39810575290983
3.11488523851783 9.59966102849047 9.71003480430831
6.30464435578097 1.70722871843671 -1.595917116963163E-002
8.67496110674342 1.57992265997672 4.84916270946701
6.11763378473352 4.33696153269960 1.57032590537276
8.87814811566207 3.24943140613513 2.38165344773538
6.17761491700685 1.75286268446731 6.72871019448192
8.80264336067821 1.23037008102309 11.9576841584775
5.87109878685706 4.33006301369592 8.36453932017102
7.48992742267539 3.68739073684894 10.7599249554236
5.93034843700691 6.82948007360560 13.6197887320997
9.21185508100933 6.10611696627633 5.15000737143733
5.60577112303127 9.08790400544765 1.74016670823404
8.11492690541819 8.53821311334424 3.53904111345147
6.53231106092240 6.52500805831790 6.39226227215035
8.56965680935235 6.16882531094636 11.9716798208877
5.95176130760185 9.09039498800781 8.66821886768651
8.24108874227455 8.52892481098945 10.3404803678479
0.974790753292095 0.693906421794427 2.31212975062388
3.49664013700126 1.87556639596444 3.66737127449852
1.19373899997406 2.97403181944764 0.489142577964643
3.34336184501746 4.27096466099857 4.76253838238934
5.35369366784022 3.90302887982546 2.95442211994289
3.03821372888882 3.86791269701642 2.09180993629811
2.62643049945622 1.00237963059800 6.38778942517436
0.268533479080807 1.59590867522329 5.46316893681348
0.554153190237694 0.984399170911570 8.06642839017571
4.41794452786580 2.44429344442552 10.6004452132259
1.50608289656962 3.24507463899368 7.14277586820505
3.55545151666265 4.65865581188615 11.7380057554808
4.35370920456547 4.54131774753135 9.04515795021018
2.06927066423538 3.63412539335658 9.75608348472297
2.97363115702894 2.10866509793389 12.5769027564162
0.365361854352037 1.39970315250169 12.4326349854840
1.09379426021191 5.51949971040388 1.37726031486240
3.71006192765897 6.55156086055093 3.59757002060675
0.898400095435115 8.17027594771654 0.776593345027313
3.60185302778125 9.07780759640661 4.83976124898209
4.15509773583790 8.65099984689992 2.20872785158516
1.70549640606695 8.27834492780845 3.27645674531982
3.32416274303299 6.59187212155018 6.36215000888767
0.872203146421554 5.84260956608862 5.58598847312644
1.72416769802577 5.69136272165421 8.19285006800635
2.90601383437663 6.98701981735101 10.5577438715738
1.12224849644161 8.07800697017229 7.12888888989156
3.58613040314424 9.76882506810530 11.2526052711795
4.41482824070606 8.86217392395910 9.07783549091514
1.57456697475603 9.01113154374122 9.68743046117980
2.60836597914715 6.59330677291559 13.3897383989103
6.558622841365427E-002 6.20592612459809 12.8522903318551
5.92897013311320 0.906363172009410 1.35431606898789
8.30842552327230 2.28024870082424 3.48499435172579
5.99155892634332 3.29825699115216 0.247853743882719
8.75287069178764 4.49237507935470 4.68297144052763
0.426820269809764 3.51486176603125 2.95204100399408
7.72590310113750 4.34976770129176 1.94893919810312
7.76901446261318 2.03709564126208 6.12067907508058
5.27235460868529 1.15659492748467 5.56269451439886
6.19035602642126 0.871056851954648 8.05551002803056
8.12200474741318 2.18437005117996 10.7996479320513
5.54340130079489 3.21562418170008 7.17694673875674
8.50614501705752 4.61929585654928 11.5756694042284
9.64024613469567 4.23111298430869 8.85776079756398
7.25857836885042 3.88826002088401 9.12458471810817
7.96796317076638 1.49956729524570 13.4069432817669
5.44509758320262 1.00659619063449 12.6663042878637
5.60772101422972 5.75903362959087 1.08367239169088
8.76704055332506 7.15575321169603 3.98276171606256
5.88668077446554 8.22833785103238 0.437169408991657
8.54556155171808 9.71534307516766 4.73296466683871
9.02318667276623 8.83861594454579 2.22641306579134
6.58296821242033 8.69989581729956 3.08250319107642
8.16025109807359 6.33653923908693 6.47140239514326
5.60242961584223 5.61092902691418 5.22639311591835
5.97265357941834 5.86559463656305 7.73386865404748
8.49236289765968 7.06071087397027 10.6996294224436
6.15340128142051 8.14278660098944 6.14335403924306
8.81725510520089 9.44938147338234 11.5477863325967
9.13435787060740 8.64289117022356 8.93199402879670
6.61964876375178 8.90882977560135 10.2217058852239
7.52201579831030 6.56330011327422 13.1647304409081
4.96880437017548 6.83267487512529 12.3579858161965
6.65806633519664 8.08747557683643 7.96539505773666
6.23158887715392 8.53006545906976 5.21449444205969
9.11578528196740 2.21840981027951 1.19382781560822
7.80784958996290 4.48011031027424 4.62689058755456
2.99067440159856 1.35894529916082 9.12832661215636
1.95902967911091 7.26324746418783 10.3749790595308
0.517147150534868 1.43153119871903 1.83564054282942
1.95337718074635 0.312520999838333 0.281526901604153
6.18564783834165 3.70625687436432 11.4771542935974
8.88208120098689 4.12961412553830 8.17794553704739
==================================================
Total energy (eV)
--------------------------------------------------
-776.709529340453
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.952652064591133 1.75917970351197 -0.208273198407764
-1.33508976993332 1.88332526494574 -1.73493214880588
1.93379825009947 -2.37287202891683 0.125325624610562
-5.02523670550389 -0.885261041551548 -0.340725360557594
-0.280692754611323 0.385984645510287 8.474470757644478E-002
-1.33546048942026 -1.14042624110052 1.68775392900354
2.88802680026760 0.591577213162892 2.52221286589204
1.03212262767451 0.358095125669149 -0.139070679840907
-3.40708827995118 1.51437366173747 -2.45739900374981
-1.49320532984328 -4.696576813616463E-002 -1.54790652523658
0.339798074135433 0.376683719228775 1.439018878823177E-002
-0.125623124589568 0.891493537239408 0.145599343004858
0.851240764782531 -1.50119630461196 2.23631558967404
0.936504079442118 1.06622607025736 -0.676052721566126
-1.56627784311359 1.17819391807253 1.47556272472064
0.342457009654107 2.03991018287809 8.474670082706998E-002
2.56800025504309 0.260145086258410 -0.373826135066214
0.836083980390989 -0.504210174996032 1.45580572214864
1.20825904685062 -1.17716408044283 -0.756843229680429
0.362502443732352 -0.262737064832316 -2.33880497798951
2.32375828565327 2.52670855994546 -0.181768537297741
-0.786966732336901 1.77735495263727 1.22764677991500
-2.42099319595549 0.573406941567892 -0.956395823642754
-0.169618004169533 -1.73904611839728 7.939104633928998E-002
2.06736164601165 -3.08145915753843 0.447895676414685
-1.83471533698958 -2.15417349377385 -0.307682993551044
1.21981352538455 -0.450434705518285 1.53113904182910
1.82711803197964 3.28682546834984 4.717331053136643E-002
-1.15821378506241 5.302349890996286E-002 -1.14551518901975
1.62296860539361 -0.264376240062839 3.98229925393036
0.230934334465501 -0.460596386620579 3.12247707030461
-0.943432544991987 3.69897265091230 -1.43876109947032
-3.091823336544146E-002 0.693182312663075 -0.183349138975004
1.15628340108532 -1.13671313409764 2.91756608914591
0.516804423537989 -0.991122813449149 -0.673972803628214
1.36166373952448 0.502197609523745 0.144445510657992
2.76773330728355 5.833459328494534E-002 -0.592777422957303
-0.818992186117723 0.150059440041541 0.730397012529767
1.72499397802556 0.212407895160405 -1.10992744422071
-0.326038859397386 3.171331451537889E-002 -0.459459169331792
-0.484059940069761 -2.67392141744638 -0.871503366114343
0.607155283496270 1.98618659942371 -1.75174190494809
-0.187496925253134 1.588581873755050E-002 -0.565860475448080
-2.137829039586805E-002 0.278452548154677 -0.621358764562987
1.70752427997276 -0.526049509402035 1.05548572842443
-1.36551512743490 7.704423387619446E-003 -0.898550892596002
-0.405047045344176 -0.199168520146849 0.968732377038270
1.06984534308838 -1.594899432334322E-002 0.366171911913205
-0.438981034664555 0.491689416107936 0.820655346192802
0.137833154469724 0.227977130147590 2.22377136504649
0.667584232728159 -1.82824912894188 -1.14225838929343
0.170569271265534 -1.94351206098110 -1.56869217139933
-1.28648078093770 0.591906873970393 0.409324631078500
1.457880108244969E-002 -1.01770254460810 0.393213310941068
-0.304671261814598 -0.446799413971200 -1.30020621696081
-0.961742647615376 0.683586203154182 0.373659954030355
-1.34467171227490 0.239843186965952 -1.70789956159053
-0.378311455076217 -0.564011789851707 1.66893664466878
-0.464099069237895 0.722071460487343 0.417465804693047
-0.303249885719596 -0.818604790145502 0.525514177730300
-1.14831374863746 -0.493718009757269 -1.69103902175313
1.05585282987363 -1.01580783989358 -0.354604304529749
1.44137642502986 -0.122521499108656 -1.21540925109577
1.42793037086329 0.378007770156315 1.24913494107392
-7.304394068657294E-003 0.324160319849879 0.225885436610038
-1.37075958397089 -0.607560567306740 0.477502401752551
-0.155546268647316 -0.285038825682234 0.917246449755961
2.18794750068639 2.54648099756057 0.800381031328268
0.175337072969098 0.838746476576353 -0.712456654810142
0.101429813274298 -8.123663364055620E-003 0.187233659694718
-2.53440762441146 -0.354155692112327 0.935527362085807
-0.481678444690504 -0.212800300074321 -0.419485038259966
0.338612523237984 -0.262631933150729 3.773008342305489E-002
0.177827075079162 -0.548936705474860 0.339495363271973
0.994252492083825 -5.824377551405722E-002 6.315195077870889E-002
0.121550734475492 0.157607594406192 -0.268452484651454
-1.93644168187573 9.258414686995815E-002 -1.82902165648255
-1.69324606303012 0.799198128204449 0.232568176383250
-1.92777171450808 -0.334120467153671 -0.576857904092100
-1.929400089137762E-002 0.510046027064636 -0.379648528346239
-0.104119842923730 1.59119678685186 -1.74247355712742
-0.209303190872705 -1.48642985746248 1.22989299160146
0.524698893129180 2.21790450369063 0.575853258539457
-1.12643211574666 -2.64171814840093 -1.22682055379236
-0.795697756774849 0.156259717685918 0.236906461110848
-0.688899468485732 -0.395000107012135 -0.100741679466897
1.08209704349510 -4.606817160296967E-002 -1.44657023930998
2.33118724497750 1.34865589949329 1.18411044117307
0.449016412154909 -0.725155398506605 0.999396302035338
-0.293346611704124 -2.34637601115013 -1.04992345819800
0.210195096023439 -0.475609883859946 -2.03813982772932
6.372032149071588E-002 -0.722141968614517 -0.221733450700866
0.648815634122155 1.23274707283878 -1.15139823937574
1.62834776253241 0.130404599250573 -1.11445388124755
-1.73631884254330 -0.112764793037245 -0.164542731378969
-1.79602959647825 -0.946412522369092 -1.09147944242073
0.359561565469800 -0.290007924563465 0.283863420601452
-0.465723775841814 -0.683010809068605 1.03117038638025
-0.575152504115301 1.51823473212170 1.07948567318183
-1.68799313308618 -0.151283343964792 -3.504619564975205E-002
2.874533622451305E-002 -1.71550192532210 -0.137283175407829
1.13459736014999 -0.400672387646898 0.509992752515962
-5.099591425827303E-002 -0.558008644095538 0.251343375543826
0.205677353998190 0.763164004563466 -0.425731713382001
0.304802830140726 0.324959158509730 -0.315043692778046
1.28422926889821 0.184536656272902 1.60024009868192
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-31.0469503598554 -4.50210998713051 -23.0629396822048
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.27534734247399 -14.2537735255397 3.79776576683825
**************************************************
Configuration num. 78
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.198957897761436
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.95699779011910 0.276470661852911 -0.162065131867429
-4.593599182390721E-013 9.74455599675714 9.844832524861939E-002
-1.743236174214460E-014 1.728602231331167E-014 13.8396201735685
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.72445106061547 1.71947160146580 13.4031364393346
3.75527620586466 0.960200154980916 5.02283925975233
1.49164319733434 4.02930528956440 1.68686226050956
3.81123269427034 3.53661140561123 3.38397162069845
1.32295382076780 1.67348595237116 6.70817106794494
4.16772644730622 1.47075066619625 11.6915206817215
1.21165503037303 4.14592224704597 8.48582818085724
3.54057168639992 3.89349215873214 10.3062495172141
1.03254283932591 6.64676216547156 0.122051949291320
4.07497789458317 5.80526298058053 5.06429379644538
0.680779317956718 8.92531320957447 2.16641454305304
3.23503147535146 8.13678624360348 3.53494893440317
1.70767991405476 6.64321240634471 6.84930004589668
3.46066767457965 6.24539093311401 12.0654547451488
0.497410568596270 9.04036694873566 8.52519707710153
3.13826197276799 9.68659128344384 9.71644425192151
6.28233977132483 1.69918270305039 -2.687974242395485E-003
8.72078403397130 1.52159601805858 4.87388330735120
6.18748237217711 4.30433987293337 1.52092612031004
8.89045136173200 3.32894242095781 2.36741603408433
6.28530821640373 1.89994160588010 6.74084610200931
8.82771664358989 1.25123233402952 12.0498235775677
5.87110200304811 4.42014340761430 8.37654952692726
7.50787494840523 3.60934967509747 10.6767437354786
5.97102877481581 6.76902090850973 13.6505333957164
9.18200360138768 6.03716942079637 5.10934250390206
5.65733173018909 9.11219524417588 1.85982307078558
8.18320629838309 8.54658575841523 3.60487987381110
6.53782648552101 6.50448151439409 6.32110936496303
8.53988351076232 6.18410095511208 12.0809026485193
5.93993965883926 9.07686183718507 8.66864954555483
8.23763555113292 8.64977935974007 10.3348910459673
0.915568788866233 0.825250256752850 2.22786176121230
3.57313771506565 1.96936466147678 3.83938363658265
1.30894301443189 3.04175564785099 0.439743719782263
3.38027224403917 4.38723569586933 4.68490845334288
5.34973113210749 3.83223165878564 2.94615085372083
3.07440107165419 3.95819162983485 1.99339191725634
2.72624229566734 1.01725861887852 6.24651979492347
0.296672258862943 1.63470953735433 5.41220612323553
0.566630364464991 0.781020536391484 7.92623812231545
4.48725094257921 2.53750805785266 10.5158153849679
1.39075907249876 3.27255242730883 7.06700138427453
3.44670256641520 4.61622893046914 11.7338287618344
4.55291362515275 4.61542250943256 9.25057447790767
2.04130746264208 3.49040778945195 9.77272694672081
2.94955666171195 2.16441236840487 12.5935738101222
0.422263828693049 1.29703945858469 12.4722532007393
1.15127281027596 5.62662619531848 1.45349930543863
3.67837477014458 6.65799997120876 3.76025307791224
0.808600108481630 8.12068468129663 0.774743643470739
3.59081794648163 9.08965621112271 4.80193970372203
4.12718288471243 8.76717217997215 2.35556163594231
1.65494480397539 8.19840748003480 3.19812565608427
3.23074521666429 6.59246077606846 6.25504268915696
0.792464792651734 5.84908651396238 5.61052710703768
1.61348712066881 5.71623408219874 8.21751961365286
3.02567476376709 6.90821591601431 10.7266133233226
1.23188289101784 8.19621138679570 7.13170274904148
3.62300137724549 0.123931675273638 11.1031384862016
4.30570292554114 8.81087682118427 8.92158851955013
1.66213793341101 8.94095050378281 9.72142901464767
2.61082480910130 6.73820070184672 13.4064839075118
8.245648615789728E-003 6.13916300331701 12.9609069634262
5.95145036209501 0.905718396128048 1.38986666171392
8.34642716488960 2.22498778949997 3.41724120361959
5.83750612937153 3.19485321432841 0.310177259385358
8.74467624338394 4.55157021736248 4.66349427275150
0.479194583030258 3.56019088621568 2.94152928953920
7.80663344789777 4.47780383587729 2.01913468512079
7.78877537095752 2.12918707441484 6.16528803431950
5.25409993220113 1.22778671164385 5.63783738934153
6.24384578770511 0.892152351351877 8.06143421365867
8.19020796751548 2.11505895948361 10.9191675990567
5.66910189099074 3.30191174274078 7.15290016904679
8.39248161699649 4.62658213378695 11.5029173732534
9.67231540506442 4.22507436391581 8.86969615680527
7.28759232247539 3.94416929716628 9.07168487205368
7.83959283775271 1.56117705401020 13.4272748204603
5.37141130459408 1.05175612575196 12.6466411509721
5.54925603311055 5.67522126744382 0.961497134229209
8.76301118828781 7.13810649647713 4.03464060644262
5.86600850123625 8.33562272043472 0.490686531415799
8.51106573108743 9.69763486577839 4.61685646939397
9.01110582487224 8.95820702027393 2.30003182118971
6.52731106102571 8.56988002137381 3.16892458221550
8.19202479650664 6.43556621129566 6.34684809368812
5.70897904646455 5.67735722754910 5.23047873985604
6.14921657896962 5.83920837240007 7.73996363077528
8.57906910361711 7.05886892236369 10.7142754805695
6.26895934332413 8.08458772983651 6.08035619626884
8.91160393363654 9.53369956166600 11.4836706691545
9.09009411701054 8.74116104988929 8.94515460868839
6.74858967807634 9.08060105684361 10.1287222092413
7.44059193818157 6.56296753040589 13.0761483371492
4.94358028419965 6.83956065399727 12.4065149047066
6.79067731909687 8.02009352263349 8.18367248748194
5.85331765821020 8.47243001250899 5.30143453480650
9.00445256602615 2.63991465445840 1.11604762875429
8.15878374013096 4.28060436698955 5.46020074375967
3.11648976125917 1.12660750856242 8.77144255487411
2.03258993272371 7.16053580509675 10.4998884403228
0.243920955295215 1.31131036179496 1.61416046490158
2.20294468461193 0.501575839974479 0.329917747940072
6.20417659223847 3.75585575475785 11.2725991864733
8.83910130067745 4.44931692725981 8.43628571571847
==================================================
Total energy (eV)
--------------------------------------------------
-777.763194455485
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.24791126209754 -1.43804319799003 1.88388343440394
1.46326935836914 -2.13862200250314 1.46176355773013
-0.964795088088661 1.11988744691469 0.778069159564585
0.780380679011054 -0.886121528714529 -0.914388410106281
-1.62118854842443 -9.686324604349036E-002 -0.459993376191313
-0.665649891727590 1.69035106951045 1.84061691533761
-0.311669782387552 -0.843460609362851 -0.254225394474321
0.787407643592338 -1.18578114022693 -0.166025308214006
4.59627446121693 0.871601898177334 4.29801527117563
-1.22834588274133 0.209023859478568 8.004651042159794E-002
-2.15834585978287 0.296345071867920 6.613573499197252E-002
-1.101971574647803E-002 2.40463664857407 -0.622889521953376
-0.738905052103684 -0.576890962242309 -1.12971004669488
0.141428087709290 -0.345589792940310 2.65865213343061
2.94788533001082 -2.25587479488022 -0.906605579117042
-9.224208452694159E-002 -1.52378847564584 -2.76132029950957
-0.105748206970364 -1.72952391373843 5.988429821568562E-002
-0.125294805143273 1.12776850753413 -0.698283631857347
-0.418839425158452 -1.46925403458081 2.17050023916459
1.29817744904747 -0.233269448594722 1.46858488498563
-1.15865663039750 -2.45427501513894 -2.159680455687036E-002
-0.165826810127531 -0.160523281120836 2.21865838954091
0.252739992707635 -1.57982131922875 -1.03706491671130
0.114966381976805 -1.36563607746961 1.069298512460887E-002
-1.77893746636617 2.73752139203642 1.40340021068915
0.219756548711183 0.874864214712013 0.333919386999945
-0.827855269843021 -0.970192269153050 1.57004602858622
-1.74968839958317 0.117288290967471 -2.31744613854415
1.75576688348475 1.05940574597033 0.885321994488608
2.17108659089778 -1.94971478915117 -3.63208419728595
-0.702870166318522 0.956083283770611 0.869476292745613
1.76525572871167 -1.88447981780073 0.448835952847401
-1.15093169948811 -0.597386323011343 -1.39648530115288
-0.518168102996555 1.30045207338247 -1.84310993091455
-0.690582386662704 -0.357859724343522 -0.828917682350250
0.370902955552702 -0.268628043326687 0.868221349521355
1.58614381318526 0.416505310568785 -1.33947066958012
-0.201826915689594 -0.508075899164162 1.19410374234241
-1.23864499975656 1.21117443063313 1.27312253264917
-1.410512863636098E-002 -0.628351794424542 0.432243630005376
0.162501503077573 2.57193691228588 -1.45306737823833
-0.639112505879203 -0.272850147334224 0.184354174467999
0.610182236927505 -8.495371734056528E-002 1.36863696073722
0.181260631379830 1.31045291086819 0.933291201072435
-0.855272295107474 0.468708125430200 0.125110621542478
0.904257694769141 0.950580962613835 -0.900237437688113
3.29984777547340 0.510190612197964 -2.71786326421177
0.613415903546125 0.584281926247098 0.954374167607240
-0.477976975096530 -0.402194383780750 -1.24537207152534
0.908754811006289 -1.17033298036608 -0.258100031356711
-8.768984752851762E-002 0.205614749738895 -1.32524983940456
0.379899503782645 0.779868407701974 4.198372398777221E-002
0.386568523353151 0.827670266603332 -1.34281318713275
0.431921152382372 -0.159470649387052 0.850961576491163
0.740397000716603 -0.710238928957245 0.306332604870531
1.09630236433857 1.29427882759775 1.82687781657392
-2.748481712422425E-002 -7.353079135631085E-002 -0.387461642019978
-3.56693486897552 1.75308069359853 -2.79310659668197
-1.22408625520164 -0.511131984760224 1.73278354436386
-0.436639489069713 -1.33217348426101 0.760951323359862
1.44307029019438 2.308786413672005E-002 -0.426439208451975
-0.375277253916666 -0.167230603454251 -0.350579496072439
-0.930665823869541 -1.00577779196277 -1.14640169907473
-1.94605712749309 -1.21513011868805 -2.23343005002324
0.128631682299835 0.338533293894651 0.259497195153425
-0.279930156645408 -0.402369266788875 1.27540794073567
0.720129160908094 2.14729017264866 0.952257825757965
-1.36447020860071 -0.990898547440117 1.72719462886577
-9.679590665001248E-002 0.423142365669342 -1.39570921473203
-2.61935840080820 0.590375895721488 -1.12924210220938
0.624018122656347 -0.864897611847035 -1.40922372124211
0.631761449939006 8.460539184473026E-002 -6.316736289520014E-002
5.412065245383446E-002 -0.422929827907306 -0.715788796384116
-1.50499138733887 2.56544782193824 -2.41589151546067
-0.544567319843872 1.95998563181730 1.12615171897504
1.41399028731308 2.26222497507480 1.57561857867253
0.531280763683159 0.160692750927565 0.221445721727860
-0.992350049690182 -9.800257873500623E-002 0.665631502240496
1.56297551394217 -0.958748421264434 -1.48948376876823
0.851409319273183 0.507063410072671 0.334130363734815
0.668997415627882 0.715516170397159 -0.485342356953849
-0.234923780161946 -0.332363543688095 -0.773973204229705
1.02599537873846 -2.91056109046797 -1.68890003409700
-1.352624447303179E-002 1.40352799275956 2.99156499835252
1.14724267121295 0.237269697324902 -1.13781836299798
1.71239154769440 9.709682415137687E-003 0.290278478064200
-0.566614131695053 -0.827541225327357 0.693870145889865
-1.28975963165414 -0.469666428973806 -0.731225796068767
-0.109800730077970 1.33341774518157 -0.198861336734131
-0.948127648582980 1.05592533968261 5.808156447645969E-005
-0.254662013576701 0.467116670033350 0.305432992526278
1.695727988162906E-002 -0.604323619227756 1.06482347018066
0.106181640022665 0.476158695701196 -0.939490525599212
-1.85479333259647 0.426902210404644 0.506997319366225
-1.57472189600167 0.448564198800761 2.08792651144885
0.356262206919160 -0.946295475414959 -0.195728540567366
-0.362220758315203 -0.185747024061921 -0.531784371732278
-0.420629003165082 -1.086016641971396E-002 -0.488335372646260
0.200628749744217 -0.474756512657720 -0.643169660358295
0.904622350636573 -0.249483248113866 -1.76829678577807
-0.362018818924532 0.486559415000838 0.222500090414578
2.77680096289031 -0.419781709206227 0.510508487945089
0.978767655996033 -0.656776255798596 1.30787321443671
-0.362328579238138 0.697605449100060 -0.463549816913813
-0.403566841778815 -0.193959853574453 0.285374461272295
-0.173180057812578 7.529241225576716E-002 -0.176817014300027
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-21.1491486413082 8.17418628888983 11.6619357557341
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.94489180975846 -7.79822519255894 12.7539408050276
**************************************************
Configuration num. 79
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.198957897761436
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.96405799688812 0.284023917695042 -0.140425733560004
-4.574248600261427E-013 9.76076791881400 9.737807219618039E-002
-1.786140093595761E-014 2.058108889885119E-014 13.8361858918615
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.75495875301388 1.71694000738223 13.4862145138212
3.81635940398661 0.864002540713180 5.02648782104042
1.45472794739372 4.07382199258440 1.59782994829747
3.77405975732046 3.52599481003191 3.36000284995670
1.25448942194492 1.64662043421013 6.65306159080426
4.11158606380731 1.47628450954343 11.7048030266651
1.20228272074262 4.06936159018591 8.54094849780762
3.57919941617058 3.91751366279954 10.2918512910412
1.05536946902108 6.62555414081915 0.213241923733727
4.10555486626488 5.81362056412044 5.07366277930783
0.595674588816270 8.94784304233137 2.16952939899478
3.20163768495005 8.19309982704449 3.48142241259038
1.74599364999908 6.68618453526609 6.91353046498619
3.46769034843282 6.30895182530867 12.1952697037797
0.658216309339949 8.90794537179895 8.48615223571518
3.14155393837498 9.70574655208966 9.58132368980007
6.28248141128336 1.71752185138643 7.269385649611940E-002
8.67048530463881 1.53039781351079 4.88820711088996
6.15016912329771 4.32515703157273 1.61689320709598
8.95901771216695 3.43459533962547 2.37091485254876
6.26740806504235 1.90684924499394 6.75637157452204
8.82545956034607 1.23632241529465 12.0688384309724
5.80859140914862 4.40355916585378 8.31264929958082
7.44349403125512 3.59664327150159 10.7591323389926
5.98134992002626 6.84448548262763 13.7403553488937
9.11144109620287 6.16240674535165 5.14198492305880
5.68350805676890 9.10763810235837 1.95478345685172
8.16947607849728 8.54295153881347 3.57933270893560
6.56352324702935 6.51674603781817 6.34741708014304
8.55712853007146 6.14017078062436 11.9972105242081
5.88786905431700 9.06392926166015 8.73670675925560
8.28903458701038 8.67693683361506 10.3163381863766
0.907981281630694 0.779085791565404 2.09068142476748
3.48289673168995 2.00178389583169 3.86029927203529
1.25309430623246 3.14211464298438 0.329519177442500
3.42618093398706 4.38182988814834 4.68864173662634
5.37758414249424 3.81073833113608 2.93750277793067
2.97069838947812 3.94217961580270 2.06143354549873
2.67654027855282 0.976811497241657 6.25994571804375
0.276670564059405 1.55007302594342 5.37106069843875
0.522310480401148 0.671508438268893 7.80290759634940
4.39847736169981 2.58754162765456 10.5411003551624
1.41297142614851 3.20139652371316 7.20021127281584
3.37550512921856 4.77502877335387 11.7011430262651
4.64796963209423 4.79088583888309 9.29768452667617
2.09010887629615 3.42107774791936 9.79632111541565
2.97623676899152 2.27509510177098 12.5403618303469
0.388387287844623 1.30921317599206 12.6769914946011
1.23751739601657 5.66507659726906 1.49120689688087
3.69394112233233 6.62589221435612 3.69650399263385
0.789780635497379 8.07656234150698 0.791050746840485
3.72301211710204 9.02769401406601 4.76523617944176
4.12132509232924 8.93875418814199 2.28681844014481
1.63222483487823 8.12289146472529 3.24396747448713
3.31185423403844 6.61128792872937 6.31618481532205
0.744415431276489 6.05112513386633 5.68532245743590
1.53838895654090 5.71328984679027 8.20081684427685
2.97729595733463 6.85993759514038 10.7538307702363
1.16905200867768 8.11821183505969 7.24138828758740
3.63081136875839 9.81147389056165 11.1192609564954
4.25827976541205 8.85351058619842 8.80008632403849
1.71492099891604 8.92043917574583 9.67210135732882
2.44420718444213 6.59769944698527 13.3608798435093
9.96197276373536 6.32105970008218 12.8618079981428
6.03455292603810 0.891862008436378 1.48815966707510
8.42270950708117 2.35600400467766 3.46287855021852
5.84029773335013 3.28691985268944 0.418211452510182
8.64007071315124 4.62280988640484 4.64358654572872
0.467657029559276 3.66465226943920 2.79230880135240
7.71484425750052 4.53300867852601 1.96785895273877
7.82046052340797 2.12680010580431 6.21035466935561
5.20928062902873 1.24387696124614 5.72351979340805
6.34801708020195 0.827238719649073 7.98323680789877
8.16689353802638 2.12067826600227 10.8384807259863
5.71492404538611 3.48653019062288 7.00112969965190
8.50974667727817 4.61108560842668 11.5916588293923
9.68840843175955 4.35587348870566 8.93129833394049
7.19799530396187 3.97058866549498 9.17911216736478
7.83960846682960 1.55458188028779 13.3376450528984
5.37443785242750 1.23448116911041 12.6553795355934
5.63306092992052 5.64460779387678 0.920692760172184
8.72190168699719 7.12773477862652 4.01226618997620
5.90327902328981 8.24856872861510 0.567235312706090
8.45606564220926 9.74053486489453 4.79076545655105
9.01536974672862 8.99322158983261 2.25359630372175
6.61248661266150 8.52963695434800 3.22329297522868
8.14290627377480 6.37913200596396 6.31265585858851
5.78013918156320 5.65627319149132 5.19292566634293
6.20305881848173 5.85940481230535 7.79980632292799
8.50994862533557 7.09045204740485 10.7210470410532
6.32459717831792 8.12406514286403 5.98089890489831
8.96487691718795 9.51041986866159 11.5611868773812
9.21827221130607 8.77349870254552 8.93766463228366
6.75643430512754 9.16054135814551 10.0876677599530
7.44042034188440 6.50953979061918 13.1238892433754
4.97272067296225 6.77884125730600 12.4586505180761
6.25375658272192 7.74226039582759 8.27376010321646
5.85394921338400 8.42254074613768 5.16881724365940
8.98999950229318 2.70663486012606 1.04705740246449
8.98626273796592 4.14448569810255 5.40488972813001
2.73900197218958 1.19752797675509 9.00124255357395
2.12040747698389 7.24306844186502 10.6004897364582
0.284416873218659 1.44262630065743 1.64711742895306
2.35241764497206 0.571517381050216 0.358293746985284
6.12015754053278 3.68084382749975 11.4267380298999
8.88602673630114 4.02569585887861 8.34131993315785
==================================================
Total energy (eV)
--------------------------------------------------
-777.318892472420
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.294485529049189 0.931265587754041 -1.18971720958583
-1.87040942543703 1.37031522577440 1.27027654274489
0.522557929467759 1.25063011533449 0.213396769105434
2.23658210011444 -0.386634902432913 0.518740178217114
-0.507410078368573 -1.00460560290922 1.12534385748300
-0.538206284086515 -7.401338678559870E-002 -0.121378424652400
1.16608033233290 1.54087074268073 0.355086849531782
-0.320679162902821 2.80994757009562 1.38784803179538
-1.55880688598148 -0.614243292164993 0.298345265650193
-0.527666714493756 0.351940988676439 -0.772499300072674
1.79717943401843 -1.47121732509675 -0.751444042098877
2.21269832600936 -1.22691744400582 -0.793106421287981
-5.829595837364072E-002 -3.37294935562250 -2.00967620095875
-0.445075632698301 -0.573476689133167 -2.46822906598029
-1.34539672540346 3.04766737389605 0.391879349899468
-0.545375284081109 -0.999886415613054 1.02007809255738
0.416666809060491 1.05690860674647 -0.184021295099445
0.504639157814884 2.31373545922263 -0.270381789684209
0.451757368605097 -0.577224366914277 0.354248259707530
-3.55878396979552 -0.191798528374744 -0.273587379841961
0.290235296568522 -6.356388708080397E-002 8.132493936595597E-002
0.287132875370696 1.33153663444591 -0.165948689353502
2.81821405218859 0.561156336311050 0.912174645830765
0.997259666022026 0.421073480835979 0.878382745016278
0.589869802085869 -2.54922570999869 -1.91939848951579
3.64691499852308 -2.83688755216348 -0.361730166945056
0.361959934165607 -0.676075951025484 -0.849159347647867
1.28753330528690 2.69114010894828 0.943978049881776
-0.952931137713397 0.718443233934337 0.281899328803559
0.963666450294667 0.582417568917055 2.52389223724814
0.102009949583235 0.964893031071082 -1.68962970213471
1.45644196718869 -0.766245621581080 2.167385473865410E-002
-0.264299096489045 0.339656412633433 -0.182834163368999
0.356756633024254 -1.67263438105540 0.118111997770106
1.100208603549445E-002 -0.756211667888669 -0.392234926895465
0.256316517608016 0.142595591459862 1.03541057149748
-1.44637611933940 -0.320006280500355 0.883976489040609
0.662847471347899 -0.538176592156314 -3.063549083707825E-002
0.744535113293190 0.460929592896286 -0.851134068561928
-0.176485484670315 0.498540205510622 -0.221652052325842
0.463963739083313 1.23689532207222 -0.453674937450477
1.31076869675215 -2.13772226860551 -0.157405186713973
0.105485036958028 -1.14981290265183 -0.974516422977019
0.917253068973686 -2.39582640517364 -0.407429874542346
-3.29567828888932 -1.30928352160346 1.41867004410628
0.472315057688663 1.54660668445893 -1.40267295717622
-0.791620322060914 -1.04252753859572 0.247001266076032
-0.130261310149109 -0.276374251514197 -8.596386960740868E-002
-0.741898863993303 -0.347914363887338 -4.330647756767099E-002
0.377174728065053 1.55489790152888 -3.283387485959455E-003
-7.249463839226059E-002 2.12983253402859 0.147941190158211
0.177204161269721 1.32175708151313 0.427714158069166
-1.31279300042827 -0.573356670459080 0.610018528324655
-1.64037838028886 1.82047483774973 -0.881489127571384
-0.241264156145728 -0.635660018677774 4.122919673277319E-002
-0.222039202245838 0.280222157610914 0.536401874074162
0.528812916511145 -1.46673388181284 0.397273074115726
0.592619965007555 1.15661602538609 -0.450007457598596
0.815811275331019 -0.688546398214377 -1.64765562357826
0.794685440282030 1.29873133632689 1.46145237423780
0.847785315217996 0.530940089617437 -0.504358610022161
0.555202313289268 -0.667966844052902 0.724949566006913
2.47658231403102 0.589289950276728 -0.435758646702218
-0.788528565457014 0.154139049873577 -0.790139208534785
0.272810521700050 -7.407065760986864E-002 -0.489587434841190
-0.382345103743872 -1.23047007983690 1.00756141654622
0.965919510250440 -2.64896024609451 -1.00158812687470
1.12976677695343 1.51484942650061 -7.217465879159041E-002
0.224054712694763 8.314148100975054E-002 0.982331151172234
1.73227207245011 -0.788431287251074 0.684520831296090
-0.575814079314082 -0.557984531771445 -1.16061022337136
0.687758008135218 -9.650743925579107E-002 -0.778776412216326
-0.813359381969732 -0.600869773647799 0.253237129557330
0.257480689199325 0.197125038770808 0.134758338772759
-0.206323379106295 -2.52369073356574 0.236242966371961
-1.13670846987966 -1.70913459378462 -1.21432375619372
-3.46657298513127 -1.07744666011485 -1.22777508559456
-1.14490782836764 -0.475615142660852 -0.419167672808588
-0.824090432855925 -0.540544147310528 0.846076899349723
0.353743847901116 -0.597872330404551 0.367866755064143
-1.01377078839551 1.83507627974501 0.465957034242438
-0.600045693397732 1.69955533408185 -2.55685447823778
0.352038389692796 2.33095807414850 1.69298633388215
-0.742370384924402 -2.86886645735290 -1.50912589286699
-2.03294282881224 -0.199157594256412 1.25957473492867
-1.65059849342260 0.481454799052016 -1.12694952580292
-0.441061148382871 0.567509783199353 3.25294286759226
-2.03376438894300 0.498889489859902 0.195259283714152
7.956842300690674E-002 1.64085084536966 -1.53302289737629
-0.657648961511182 1.17337997451574 -0.895828651913247
-0.339951528094545 -0.268358822615859 0.222765462492579
-0.607239832676232 -0.682129309721075 -0.260781664737418
-1.99985430550628 -0.361454885209129 0.983958237179708
0.691838600248462 -0.141251414668051 1.58799410437602
-6.003069875272166E-002 0.444684038426813 -0.146458292590066
0.249140131948507 0.374371371905433 0.577041239790199
0.373187794032315 0.503635676786057 -0.231027605659871
8.404545056072091E-002 -0.484287411278583 0.533357754154201
0.285101322929968 -5.446543467017705E-002 0.581053900049970
2.192161163581442E-002 -1.23335625042981 0.307971348994705
0.197964933524976 1.32722706972502 -0.783901466972567
-0.725465313724931 0.621680423330428 -0.104307241457311
0.167528321347807 -0.962393742089978 0.604346742193742
-6.680458818646785E-002 0.247456075379184 -0.117807587043489
0.608326064391965 2.706206538508009E-002 9.585137946681596E-002
1.89531294000473 0.975205413150694 1.86437562767496
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-1.38413614765831 4.51883101882896 7.35329949395071
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.53587053352778 1.14914208700819 -5.72041758519499
**************************************************
Configuration num. 80
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.190573837629961
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.95564507019468 0.305495690688679 -9.920130757507356E-002
-4.315787074323134E-013 9.81798238932470 7.304079768268179E-002
-1.843485433840643E-014 2.010766261725252E-014 13.8403428153222
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.55649947842010 1.85450944713654 13.3331396333092
3.80671197913721 0.873161767262971 5.08741602517015
1.44513874932318 4.07198930311302 1.65121212593558
3.81002987158276 3.38510697627603 3.41951611032883
1.23949837567132 1.58843610737878 6.74576859430937
4.16647991855595 1.57386565602069 11.7990486349142
1.19496812114143 4.08439329653679 8.45583438044002
3.66360833499308 4.01517498658545 10.5057633092827
1.01698918197885 6.70016476766700 0.213942193640632
4.06315693017783 5.87033569925630 4.97393611206953
0.616723606324486 9.01199053773516 2.12806261342464
3.32968802777333 8.26375552483549 3.28244030605724
1.77431091914470 6.52964996637333 6.76770069668947
3.37335009216404 6.31691551426699 12.1419082486844
0.761666632843614 8.94116004690284 8.48467598884117
3.28909747280580 9.78569568740731 9.67949254475835
6.23598816034935 1.72653562923551 0.131234855272495
8.62770969444116 1.50338351952859 4.85306461656232
6.06082983478638 4.40999076613579 1.64232159460608
8.79147575922380 3.28594866375453 2.33891276322273
6.23935279509688 1.96039946340495 6.71436725965406
8.72415426017633 1.29605365229459 12.1909844456719
5.85672005478751 4.44265718417866 8.40705084454670
7.36799204739561 3.54532858781612 10.9224281564861
5.97468360692441 6.91744083219441 13.7347430018122
9.10460043773828 6.23971693615124 5.13481337628002
5.72934571877267 9.09841697974602 1.90458210787186
8.12244446908678 8.68017841397546 3.63760302249872
6.48552057187210 6.61406331073227 6.35502059958117
8.56996170906465 6.19043848537811 12.1048988685767
6.06272350472227 9.26900679458578 8.74526355073047
8.35249485529228 8.68354130479478 10.3976908845762
0.917690669242287 0.808858112523508 2.30956143126911
3.51923665293786 1.88972663626470 3.74115061394076
1.12487295305848 3.20687740368166 0.361210769056417
3.37177596299095 4.42286723067763 4.64386589040631
5.32268433605415 3.92408503640086 3.05556538911931
2.89964719283918 3.79449236380424 2.14821277107290
2.71416410759857 1.02261047129535 6.25420381215422
0.256885371643920 1.47881377999651 5.37708500359305
0.653400581318345 0.701955850164198 8.01276407552318
4.66382496618429 2.61394622164970 10.6015554560180
1.41754561282029 3.08756541466208 7.21049016908033
3.52806694556684 4.67870139165918 11.9228679296510
4.48662288815023 4.74251372365179 9.25328203480176
2.19740438354056 3.58651354792787 9.72968941955872
2.84130084308173 2.23976055038239 12.3912957635640
0.193599433483838 1.31350219334987 12.6579978027853
0.962203750747409 5.61294734453828 1.37953234860265
4.00101949527230 6.80724877224406 3.62363223008391
0.965338848506868 8.20229402723458 0.801702112664782
3.87616404330113 9.21066524974730 4.62156326304458
4.12878700250021 8.88484901733798 2.04588612722863
1.65069896600339 8.49051406276320 3.25619555570158
3.35775035929889 6.51845645408387 6.26160190054827
0.815213765456644 6.14933363918174 5.50139272088002
1.54520728740998 5.64535246289153 8.07559386715975
2.89950589207335 6.87149764879131 10.6675412976162
1.40166269487636 8.12475700890351 7.21568921010036
3.69256771347821 9.93011167584433 11.2588662073035
4.51006448505875 9.12810929421210 8.79337113252231
1.80962247945747 8.96688350451528 9.71453019693267
2.46836033643703 6.75507515161047 13.3633826422731
5.934403575492212E-003 6.08754560106547 12.8526380861268
5.96717728351758 0.903493077437181 1.44030214271001
8.20367333181696 2.26342217242246 3.55916205450831
5.84039630523012 3.26696934366425 0.433518542609642
9.03067630599271 4.72586922775564 4.74486227910065
0.369698628819147 3.38536801625151 2.64313199176727
7.65793057597573 4.37961304347955 2.03729284100999
7.67155424351802 2.13096708781352 5.97574185915229
5.32787837751566 1.36048945647400 5.51097677309489
6.47187191756121 0.934057436917501 7.98648369752256
8.08383840031927 2.10659810149302 10.9461258279249
5.49001083369087 3.25986789950809 7.29860763843541
8.37952820506014 4.66979699039687 11.6288509156752
9.54823212836064 4.43709835056688 8.98682608998420
6.98624506595490 3.73956716643122 9.28240366348894
7.65762760281902 1.69485676444122 13.4242635622093
5.30737308492782 1.14187400576633 12.7191078692183
5.61087074471296 5.90058801674950 1.14275589661570
8.80591112966790 7.25458360783048 3.89919048847075
6.20051634545221 8.35068677778054 0.573324130106558
8.39243453755146 9.70858977023069 4.90774325972589
8.97112458475100 9.20141035706542 2.40466777368664
6.49062026708526 8.55424238163037 3.21434688383066
8.10256526521597 6.50669864704566 6.39201172958058
5.65812087741179 5.62026293657650 5.25314441292058
6.17111343096136 5.87225582929073 7.72926447683251
8.30075156725617 7.12898815172714 10.8506259121609
6.13694338946213 8.17712432524089 5.97065517437575
8.71768455211593 9.52846451451646 11.7484674590768
9.27177258985844 8.80003055861375 9.10270478550851
6.83208923078707 9.21193186556647 10.1958426719259
7.39661282685731 6.68694271706885 13.1805910065813
4.87294788980971 6.91217691210944 12.4666330280593
6.66185256698415 8.07267232855347 8.27137106805077
5.50741336412239 8.52731977736528 5.35636304972280
8.91389496766545 2.40146611195688 1.02108404088556
9.46021956879149 3.94113401940901 5.03676590280381
3.08249431398610 1.38506481617216 9.12963080468640
2.28305199742904 7.46629872708959 10.4200496202044
0.329283054681693 1.44834876411498 1.93510670620423
2.09885890678667 0.747065306930455 0.224992776252474
6.19821285621488 3.78568041357380 11.7408491101109
8.82276487886412 4.15224855900630 8.32731198322498
==================================================
Total energy (eV)
--------------------------------------------------
-777.179673815928
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.851781729493022 1.06344519619115 0.722274586832864
0.840130067452575 2.59103965219594 -0.954597435222626
-1.74987541318524 0.226346698152242 -8.680019063225822E-002
0.642262661469799 3.12829524599817 0.355288227322163
-0.424640331977962 -2.30428362689311 -1.61218871464912
-1.38717096801795 -0.690437235853189 -3.18939145800158
-0.684656094213432 0.382357075477867 3.64474779495068
0.153131584248529 -2.66360699382721 -4.87826785374805
-0.426883162733162 -0.757516742512444 -2.04264203622698
0.890825045966839 -1.49733300209502 -1.00554448578460
-0.777467129151264 2.14026776925262 1.80525364904276
-0.940415515178184 0.956624216620661 2.61886284605619
2.646469316944023E-002 2.01989563686081 -0.709100244863182
1.38218677155938 0.889386184210250 -1.79954052388121
-1.21411276372840 -2.946489969735184E-002 0.208988388182676
-0.506025936720006 0.998854024448503 0.416092222900736
-3.38521132557513 0.553754593858009 -0.982630502040982
1.03504063475895 -0.891794145859373 2.00733749280861
5.600840255613650E-002 -1.26974825872579 0.310015055680570
-1.16988741108997 -2.56030399497148 -0.655655159800048
0.217692511701121 -1.31200070467852 0.651022073529848
-5.04894653805534 -2.30996243748281 -1.29762792737816
-2.30712285177014 -0.386409682637373 -0.219959112641183
0.246715807632163 1.79527349654120 -0.785620641409838
-2.08393844779791 -9.549489069477367E-002 -0.659929582564258
2.34910050500760 1.14300670818933 0.476581833673359
2.239951474849439E-002 1.87060197937698 -1.50034726022390
-1.12032202961381 0.478925400470273 1.00053316577051
-1.11027893185247 -0.140319647109413 -1.53910401200207
-3.45081001198992 -0.266312227552792 -0.166600605929294
3.01576608606169 1.74745313787076 -0.183684696998200
-1.24339769576223 -0.108229399047491 1.91184357624576
1.01727592396194 -2.11467088959371 -0.284422111638762
-0.123160260778134 -2.56403201440187 1.72117332721800
0.601573914897280 -1.42219242213934 -2.88604278929163
-1.026589653992670E-002 -0.387007207991695 6.925164310842191E-003
7.519702419500370E-005 -0.286398724109173 -1.36759979796783
1.01265780578723 0.386881855551808 -0.315744516872736
-0.729961127248524 0.388453806458831 0.443206917544917
5.909101657663338E-002 0.445412848438232 1.16041774384143
-8.772219589387302E-002 0.543238108681046 -1.43124067370635
-1.91775603808241 0.360929791604618 1.01548699097073
-0.199300176035091 1.23739041261977 -0.155494015581013
-0.216244093342447 1.75416076454114 1.29817848106685
-6.587257467035244E-002 0.307947865851458 1.02657278318644
-1.454944094304021E-002 1.10389393694248 -9.650214708511225E-002
-1.61975380286166 0.586399576397270 0.544752654127204
3.92410175480822 1.32417741673476 0.746911801837027
0.521861635329567 -0.520360772865850 1.15598322001658
-1.38712177218017 0.636813691656715 -0.150235610871177
-1.03852491461387 2.919908499382741E-002 -1.02720608048572
-0.555212880355910 -2.11548075761943 -1.27158488955710
-0.593859230802961 4.862961926915413E-002 -0.501300737671858
2.82991842299173 -1.66432649908741 0.574938725424402
-1.42656601829474 0.381813113771355 0.743834551353112
-0.938552310150848 0.207897690676466 0.810297891345851
5.109569443922656E-002 -0.985671327948832 0.185966446177543
4.19141682239710 -4.59131003258364 2.50254522575094
-0.454844621941582 -0.995941497285745 0.300407010289209
-5.105246311699309E-002 -9.984778814611212E-002 -0.656168187088999
-3.15674549391016 -0.398287772089133 0.479861655246570
1.69761624486933 6.151519680841428E-002 0.210681006471146
-0.178624050338116 -0.304938409083756 0.512095640564324
3.21753406362628 1.52374792314329 2.42981821327115
-0.309868366884154 -2.33673474587288 2.47879305105118
0.623806889631336 1.64946174112802 -3.08616695199088
-0.368877285970100 1.58432708928969 0.995244144422421
-1.51108382631482 -0.549785208687125 -1.36431819966610
-8.221053854881771E-002 1.16331237641665 1.86851672811495
-0.320371136762852 1.00091696219786 -0.220424233694804
-5.431904276512005E-002 0.843191836948501 1.42819974936193
-1.42847814150674 -0.764056675719095 5.385209925455728E-002
-0.483307863015770 -1.10380760929831 -0.205760647134733
0.374863700635993 0.118749954878103 -0.377306364183416
0.336895810254774 1.14092332594764 -0.149240381497590
-3.581144143000775E-002 -0.904778885224363 -0.410954760574053
1.07196279899930 -0.868300784850731 -2.34894090989898
1.41514259591226 0.351779551812698 1.71803311930604
4.79185588389215 -1.24561641690290 -2.03218436531032
2.51804787146502 -3.755738695150826E-003 3.23405457347800
-0.180664706191639 -0.908934129476754 -0.171901650661730
-0.606417314055287 -1.21125438465440 0.661527525110994
-0.384179229750222 0.670751752038633 6.410806421675472E-002
-0.356827437851010 -0.684401177298225 -0.900428237152642
0.942747018289049 0.294421679444507 -1.86319536648219
1.73318127002047 0.503071566041011 0.685594125252333
1.05737669676428 0.289255973229143 -0.778181559357577
0.660098666357135 1.29954082148841 0.735710337434681
-0.241496903255863 -0.258793948438648 1.31364370975756
0.398109228953761 0.533011836124393 -1.38569842662953
1.39366590697265 -1.16606214907463 1.68521043550574
0.952675927274639 1.04387615969007 0.857804833307944
1.84953224653982 0.386240517534139 -1.81041890971189
-0.731895016037068 0.471533745189880 -0.458540404263527
3.13334385516251 -1.77847145096699 -1.37890196569786
0.546072055871472 -0.355430094313453 1.37194907153329
0.300726723281716 -0.592457967260956 -0.937808482296162
-1.28524915139207 0.195146372626559 -1.02120545765494
-0.217935369988874 0.864198837637123 1.75278995847901
0.976319126338598 -0.855772398405460 0.605967223777934
-0.133305539394699 -0.880406279873205 -0.205466835477238
-3.76957126459347 3.67930365553732 -1.19778914608687
-0.960347982961847 0.855074379442668 -0.786387511170478
0.130768107102397 -0.389696043830463 0.483164015036877
-0.130451725146716 -0.174177710019773 0.133181605029980
1.30015617127831 0.496727048938781 1.39018681893443
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-2.01755422087215 -2.68562322775820 3.53500573102993
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.97453938651562 -8.40547415302265 3.25819258929468
**************************************************
Configuration num. 81
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.190573837629961
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.95293414558948 0.312670152497594 -7.348781031016621E-002
-4.758349496262613E-013 9.83602646560714 6.020150743590549E-002
-1.889967850772095E-014 2.131830875146920E-014 13.8416504123050
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.63767264738762 1.82729315082301 13.4425742921214
3.84626292459736 0.860727097368222 5.16613650283699
1.39338281767132 4.04883165708091 1.64522531837798
3.85142604170326 3.43438392325607 3.41022349498416
1.18372331010870 1.56400382021217 6.66996250088678
4.14066420473687 1.57700177621207 11.7638607300597
1.17588209763928 4.04127076225439 8.55212126583415
3.64998336466044 4.02603170969855 10.3928775860361
1.03071562127573 6.76182451036431 0.162677366218103
4.08324941806980 5.82802228575008 4.94155307089942
0.618158505150979 9.07229930395562 2.16349171915729
3.31604844409464 8.35755482429312 3.37638732768646
1.70490331968981 6.57099264991806 6.76748141973044
3.39248224436505 6.38787292032644 12.1540602573302
0.768965829032864 8.99075537049788 8.51397387558133
3.32714015582993 9.89239199631538 9.65884626691956
6.20320382102046 1.79355047432925 0.103896398002830
8.69309227642807 1.47979899182397 4.95701855743668
6.06254542681050 4.40860858496688 1.65632404250748
8.77482923752156 3.17359925442212 2.37407085231703
6.17138259178011 1.93065079170138 6.72588762249628
8.61858784026839 1.13987685558756 12.2023448149229
5.74874023846357 4.44208931371081 8.41114294123389
7.33375889326728 3.55071341053504 10.9167726034447
5.99052100544627 6.96410607480222 13.7898464567180
9.14846444476917 6.25299953548967 5.12878394231200
5.69043251930044 9.16272611552006 1.86655950592163
8.04400996099987 8.69215194320673 3.66872765408958
6.38250083734043 6.67127169589827 6.35007520566915
8.52615181176656 6.20784384049665 12.1007683847049
6.17531732135852 9.35669488607281 8.69508452879282
8.33850160856632 8.69483105799071 10.4833645278265
0.927597318900533 0.815921461597666 2.17257394945352
3.57398999057143 1.80352153595997 3.87559898247076
1.23224580290534 3.26708746317574 0.252829475822087
3.38953223628877 4.42320656789369 4.55472063140639
5.34618557633112 4.01415738283245 3.09487969240043
2.99640631544274 3.75637935222034 2.06435097347986
2.67091795550325 1.05179971469245 6.26616501138526
0.297562920343419 1.54881955066917 5.39902378981977
0.681579171686394 0.717374034535067 7.95972788498914
4.49633816649526 2.70596654261370 10.7197560901681
1.40916448983804 3.19170440865672 7.07503648407000
3.60030344802352 4.74437871221130 11.8920620112343
4.39947957704823 4.81286399537273 9.24958346214104
2.14095256706450 3.72273618330937 9.86398668458261
2.88444263038369 2.31882090459833 12.4116170584156
0.275095816876581 1.39301728829871 12.6274304731988
0.898643807087905 5.60498789922173 1.38328569992868
3.94135391114465 6.82150692542081 3.71290146345806
0.815824316376244 8.33803288556063 0.656250411420928
3.92364280411087 9.16553922122498 4.64155234852708
4.11938271305869 8.95310062677429 2.02004540462670
1.75922738432875 8.34375732071315 3.29277823256118
3.22363167253411 6.44386914483047 6.24541498247048
0.790571764210376 6.27082980825686 5.37696296930004
1.53733289250118 5.52478128032859 7.91165653782597
2.85349268782931 6.77581063018488 10.6734293378927
1.34710549190924 8.07848205627048 7.25957362551161
3.65859680533337 0.163108724061281 11.1966252749893
4.52118636413277 9.10811748363146 8.81235987680242
1.92588521936213 9.01213963594770 9.77121537783966
2.54287873922216 6.74454421404918 13.4775481057092
9.93824448976617 6.57171372990244 12.8608863443021
5.97212172644561 0.892039611629131 1.49163115955482
8.19821620703147 2.13111283810450 3.51582039300626
5.78531036771733 3.22627817376844 0.479485555533660
8.99549654066040 4.66489276274143 4.64937754058572
0.360628284260206 3.50544861997519 2.81984738898597
7.65948791430473 4.37851936148309 1.98033512289396
7.67451715639876 2.19814624975876 6.01732209800568
5.26450992226129 1.21350587415585 5.64916454355393
6.41486777062910 0.889835433864710 7.88489539756418
8.05012412538497 2.05727750794315 10.9071929263137
5.43964355814435 3.27801457861639 7.34564036088055
8.22916300975546 4.66321544022356 11.6326130611059
9.63749340203892 4.34140725073287 9.04138997441575
6.95126050742937 3.83721953373644 9.42454234954871
7.76597142859587 1.66445073274864 13.4746191060972
5.39941162606170 1.14138010088689 12.7715258017440
5.46583546938128 5.80428717818749 1.05122997670715
8.78241097770439 7.31330566143798 3.98094358014173
6.33746745730568 8.42080250892790 0.609841420056959
8.29009141795296 9.74889900430694 4.88574958740754
8.96461550328550 9.17905605825585 2.35049188947938
6.51513555495308 8.54518331787909 3.18955189516157
8.06085176797567 6.55231546173878 6.26259580379194
5.62448920318480 5.61603983874974 5.27170730378855
6.24329192470932 5.83695308417938 7.74547125615205
8.40888550126816 7.10550200030895 10.7677656489588
6.01837298893842 8.13577407869121 6.02472373637913
8.82237065284738 9.42626158616644 11.7750550501561
9.26440360541470 8.81207272930112 9.09629743224297
6.85602409561610 9.39482684416559 10.1763875788106
7.43273757496557 6.55973197844002 13.2201967426620
4.80304110495308 6.85349614765743 12.7068521512841
6.76000700772982 8.15019598913719 8.14560500323356
5.31860724403817 8.47243374684914 5.32693897351072
8.87934879811534 2.45233996281830 1.09930561168497
9.90466082383772 4.28947009599003 4.80571757257857
3.11939351171600 1.33730394236283 8.89192756815864
2.30231200007197 7.55488864814396 10.3727633017725
0.232969366289981 1.44956153075290 1.75519103625119
2.23821502998878 0.658227459492753 0.351736187693669
6.27126583300059 3.62539132404224 12.0338767638646
8.92009003635786 4.43158408491779 8.43893706535387
==================================================
Total energy (eV)
--------------------------------------------------
-777.455293913063
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.654719333291244 -0.242351406916600 -1.89612782622189
-2.99671290071944 7.765539252701499E-002 -1.61536364340873
0.581505008265297 0.911136991483857 0.687963023760913
-0.448827375787155 -1.88177602440858 -0.803988792153017
2.87731648642400 2.27294430501150 2.36491177497541
0.611170331111394 -0.571949852055934 2.80052636218434
1.91556545705262 0.461710990515621 -1.48517379585808
-1.94658749829924 0.986166890332272 2.73278570716295
9.945041027263046E-002 -0.255984556203964 2.24563045022487
-2.00425362499172 0.142323143598432 1.10146563413701
-0.101520703681485 -2.11929365653892 -0.404089501786014
3.17530042280752 -2.07821931419886 -0.664155713630491
-0.114450280125357 -1.642067825762578E-002 -2.60446736858889
-0.219140321864009 -2.14392701578613 -0.729395274665589
-0.212399036514005 -0.551674096199534 1.04485119612250
0.477297685145657 -0.811630846390461 -0.504492187996570
1.37576443578571 -2.73450282154316 1.72941504568853
-1.91367341525440 1.27470213360250 -0.912275141690448
-0.180431205362629 -0.657268184623807 -0.294283503323009
-0.296111307613145 1.93483497496102 1.06051147988605
2.31100470910169 1.68203117247729 -0.348250740372914
2.85218199692526 3.02293091105859 -0.694162676193447
0.766696512901652 0.835525460511972 1.06243509877944
-0.202236228313886 -1.38354111116484 3.10038617979218
-0.500499004190439 -1.24841210991755 0.529582578270781
0.134499495581354 -0.662125864154466 -1.09301083774529
1.54499099308718 0.939460346224043 0.569916807080037
1.80735059882670 0.249125624807896 -1.36531619362467
2.46805038310696 -4.35176120057326 -0.226153837235618
0.381144634264423 -1.06337311307842 0.554890206314709
-1.42318439322489 -1.72308171242804 0.671282096760706
-0.917960248436346 -0.700576100150540 -2.94085633412604
-0.560779379815445 1.00448951956068 -0.277438110613444
0.299673036046944 2.50537759944180 -1.15194119341092
-0.331662577635959 -0.492566964552760 0.113655757717521
-0.958470307896565 -4.141412692104862E-002 1.69636254851190
0.348649082304285 -0.890776510700941 -1.17117987242347
-1.60733856664358 0.145075321514984 -0.183071794982762
0.600533512101465 -0.639508758917692 -0.119142953647237
-2.70890737583086 -0.876254898713722 -2.27078484355462
-0.578976415955283 -0.559625358949579 -0.167331251243323
1.71697302505433 -0.824813036771715 -2.11854890936653
-0.775994814520053 -1.28813308491012 1.83735228316744
-5.973995762838739E-002 1.00849783628438 -0.877694911583341
1.46990660874692 0.561813785729972 -1.36602694344143
-1.04705640354525 -0.239448182881760 -1.47075538060564
-1.90463711854489 -0.886373687807427 1.75827868808455
-1.52592095074158 -1.12641322788718 -0.261362092617734
0.937169825238556 0.498333332483240 -0.153095627272672
-1.01805983380494 2.35479423114424 -1.76602396266283
2.049922685376539E-003 -0.396410213276034 1.31053248318457
-2.632137484018114E-002 0.727895489457975 1.14101472549624
-1.97965452939975 -1.00189423799390 1.29987444755988
-3.36392657724550 1.28379770103048 -1.87420263427584
1.46782562530790 4.890272540184842E-002 -0.801058484922225
0.227601276230852 -0.131153718825546 2.26802628222637
-0.762279544156259 -1.12551231799866 2.14654436794528
-0.382414753094704 0.745798453543468 0.308515186171608
-0.754998302753193 0.955711275658206 1.15141820307197
0.301379146630875 -0.666385607165619 -1.14426503458828
0.138097873500049 0.446291654594795 0.564215634921275
-1.26650181184064 -7.238668995972468E-002 -1.84045585482115
-0.537567924067804 -4.767786070344900E-002 -0.413701327977620
-1.24260563174226 -0.556126575088306 -1.92138607764044
0.268938435132071 0.533287231020344 -9.334362801780936E-002
1.25915014492004 0.450454676638853 -0.243188174828132
-0.582771850237560 3.63802813214618 1.53775098699658
0.932755873906855 0.686041112298937 1.22661100175695
-0.679250767937680 -0.781482108486467 -1.20755484579420
0.825732146453922 -0.573901223788438 0.239924638359849
-0.991307335931893 -6.506077502217363E-002 1.21435374918195
1.68720681537120 0.292627601461629 0.492782285451193
0.588604104421419 0.198390831059288 0.822025445173623
0.500974066766505 -0.542492993730250 0.841135370246307
0.452399975107814 -1.11254789417058 -1.11381950419145
2.07143957919148 1.79889233316627 0.500445535032212
0.582858598464645 -0.479234172878563 1.20007480922709
-1.60696174021731 1.25484796175164 -2.83820529595401
0.112181283388143 -0.993809580906497 7.566965454715335E-002
-2.39252200346816 -0.139140969674774 -2.35939903764002
1.17202498672601 0.307552519763456 0.243939924408569
-0.850921130517096 -0.217693560806418 -0.760352982752266
-0.650013801744845 -1.42057186776882 -1.22436645366544
0.421092502042516 1.798723716876635E-002 0.515732578540789
0.136759500694885 0.132328218059866 0.839372059479585
-0.931452820717098 0.847377706409257 -0.377759404137020
-0.968253738115222 0.182158608369929 0.899072532355810
1.46085495923710 0.935750227505548 1.18063660931316
-0.597326134164016 -7.458962279471147E-002 0.810354212700648
-0.497328670021060 0.190863742220885 -0.361482953000903
-2.12930001172004 3.20518482742334 -1.58862740192454
0.660418828880206 1.79908733509288 2.40855191139667
1.34263097300838 0.796529599186754 -0.212241803932627
0.829418843755333 -0.671128009437091 0.456255525276449
-0.276395851432232 -8.884761529660581E-002 -0.146612945868134
2.26504092964582 1.72331129464006 -0.472984636596690
0.207457073544828 3.370570088528850E-002 -0.146060590348219
1.01790164943362 -0.746561206742711 1.33254226220084
0.441140953840639 -0.192592853187930 0.191795673206924
-0.787174280260699 4.333062817389052E-002 -0.454310397405016
-0.109241028628407 -0.100051318863793 0.266174203018861
0.600699319853683 -0.279703505435132 0.462256766652948
0.881618160403471 -1.32451126560713 0.539077837786977
-0.238804092042401 0.853118333990793 -0.456288957497191
0.279945506712936 -0.297162000611531 -1.20166262348753
-1.36302808293784 0.169483062654189 -0.946031511953942
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-22.8327642369461 -14.1540535335830 0.831751950280119
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.05522866015493 9.30227285768700 2.64649505095709
**************************************************
Configuration num. 82
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.190573837629961
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.94882669614576 0.309949893271893 -5.871916039938891E-002
-4.792980871194300E-013 9.85178456281734 4.348241093489236E-002
-1.940089296112241E-014 2.647703284071047E-014 13.8582412689559
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.67136163447398 1.75103016811107 13.4912530460692
3.78214987079718 0.914667040200922 5.15868426373797
1.31534490488880 4.08626961869983 1.65419581252405
3.84047205243818 3.43330423634658 3.35329003110117
1.17513902835448 1.64878829811567 6.77367279554614
4.08031399234343 1.50826394562710 11.7937196363203
1.19773434328674 4.10413558904374 8.55148290096444
3.51058722878313 3.99797146729464 10.4193590995518
0.966502676279288 6.84346941462681 0.205159688929486
3.97075450103355 5.88545377481913 4.96751808094057
0.541588346784387 9.02671626439668 2.14483564373251
3.32643271465491 8.30328714593188 3.35668763201408
1.67936640773320 6.62713087605087 6.80766350743720
3.45087980555909 6.41003940907653 12.1824515708512
0.785711706603859 9.02991603164353 8.58999049974950
3.37682920640164 9.95221177315687 9.62916451387295
6.19670760532854 1.70718217811056 0.126926012754132
8.64752820033552 1.52977199349401 5.02706740225011
6.04704196081981 4.43176662159859 1.69135004820060
8.68492020304734 3.28876460205856 2.38331725483074
6.24543041692468 2.00395137677653 6.85170196558801
8.72869920495056 1.21897429064585 12.1718654323460
5.75155585951970 4.49304221343200 8.40977801051285
7.39770294516044 3.48758199495345 10.9464728254646
5.98785870575954 6.95918548037393 5.776423117057805E-003
9.17479144925388 6.30210448358441 5.09863959935195
5.76228739670323 9.30907762283178 1.83301938590725
8.04961455261914 8.76254173387031 3.58775639707298
6.41273652663135 6.60338521574621 6.31231881505138
8.49147834146485 6.20491240160766 12.0825518973379
6.12898283377629 9.39225683846852 8.71362417281456
8.38927673386290 8.69548245079919 10.4548649339278
1.04519908150587 0.769449717176067 2.23327678917794
3.60845188974567 1.99344618592292 3.97607356857782
1.18853595813421 3.18970038141862 0.306759637051305
3.39813097936272 4.43432752514057 4.68755653160654
5.34510186552606 4.03176362790348 3.09185270987960
2.81375012372360 3.93417977840784 2.16093870158709
2.66175276527178 0.972955441513308 6.32978460687667
0.259405226959565 1.54872692756172 5.29228036165057
0.543958483655366 0.738974468624963 8.01054180821495
4.45562764738579 2.69808476588062 10.7141079636724
1.33578405903612 3.15458676382095 7.21596046406596
3.60112994637825 4.82327669294201 11.8714339662173
4.36609061197168 4.67393724569228 9.19207816765853
2.04237914953882 3.78022381796605 9.93326643947531
2.88888074095339 2.28083422736971 12.6451451760888
0.217711887180353 1.19978285904169 12.6919138283262
0.806378157381530 5.60843881844262 1.35714835124506
3.81935964147445 6.85651182376815 3.60914029443603
0.653166992523981 8.37962874179421 0.673208184578289
3.89889521706973 9.23907118891903 4.74537135897774
4.11879076289819 8.86713173583476 2.10344936881438
1.67360119314687 8.46457143996854 3.27272221782561
3.19427778206439 6.31813313817303 6.33217400920147
0.733455424035395 6.41407178154155 5.56819283946629
1.49785454992280 5.55668343713560 7.97669084566876
2.74801323871293 6.73240074299889 10.6728365444530
1.27161415900521 8.09384889766065 7.34479113215940
3.74706925159942 9.92582236760619 11.1989673967032
4.48851894769772 9.15633652210233 8.67682333039793
1.89228449066985 9.13891470616044 9.76690378107149
2.50533682653539 6.73199278050342 13.5257972047043
2.759848088558623E-002 6.29537214003243 12.7786672197128
6.00562722232412 0.992265805140819 1.54037999940430
8.28915464130238 2.20784128161291 3.50956409225388
5.87144762507665 3.27051264044724 0.633259353859423
9.04169644461249 4.81896454710833 4.57184962913834
0.302111373300479 3.50794473529117 2.82824015099099
7.68730497728589 4.51406206706659 1.93952386037296
7.65235414330720 2.23299188050938 6.16731780522006
5.24137605079598 1.10709978886692 5.83198713327044
6.45777299293393 0.992271002868167 8.09880421925368
8.02211622784024 1.96404482053168 10.8738067503813
5.38024121685608 3.26210384290860 7.29102246397483
8.35077952148580 4.64552022212596 11.6347679780257
9.63492432454577 4.20545495586912 9.02951467532169
7.01988630715522 4.13700661883599 9.40479840470090
7.76208410753771 1.50664199921715 13.4722934329295
5.33698171348676 1.12598421293489 12.7806706452218
5.49840678664597 5.78706283462336 0.976912921965250
8.57886088080490 7.28399801169161 3.95055881402719
6.29952043944070 8.43831230371658 0.583937019249653
8.22858344216944 9.80589799673021 4.84886538666698
8.92606656197390 9.20278634982025 2.32012095029233
6.44300836178267 8.73378652175033 3.17036246052368
7.99773635147883 6.57504746084577 6.14246427264874
5.57274065945638 5.74028450658155 5.25731435542378
6.14103590358728 5.88410021702840 7.79094080822997
8.38998433032953 7.08654378859235 10.7181078294183
5.87368805231957 8.12732002046171 5.98977538912513
8.98609531154327 9.44628551610884 11.8285145404760
9.33803043816783 8.79183035695717 9.10501527499692
6.88424979910874 9.33577283151100 10.1958269018586
7.47167224116385 6.48059861317943 13.3304934400437
4.93201067126548 7.09470434211515 12.6249426597598
6.87076286254715 8.27255116495082 8.09327512903663
5.43869047077348 8.67369124138402 5.34475237915330
8.97263488048828 2.46016554322027 1.18500715013575
9.78593310696188 4.26106865354271 4.35546237162747
3.03251037320355 1.39806224885188 8.99067668510927
2.48209049115579 7.74271860825361 10.4032667806460
0.421615142556713 1.43503862714239 2.23511821361451
2.39391556517306 0.646473145416553 0.356104827293097
6.29964670818134 3.48575123235204 11.8266520566319
8.96175339203307 4.74612267041742 8.62462311682062
==================================================
Total energy (eV)
--------------------------------------------------
-777.201990925383
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.26087306709212 -0.610552641091493 0.889606232430747
0.847385434455034 7.847449320483980E-002 1.54907996739548
-1.37655402421072 0.360551210180406 -0.574915061792894
-1.50806473221649 3.47378519455661 1.93624798575424
0.529807731062852 -2.61632606973321 -1.93674852113574
0.792242856233867 1.88797642253516 1.79459060329296
-0.771667093588258 -0.191765622261774 0.739447738582230
2.84535757553316 2.26391574032126 1.39909686114355
-0.654745149650271 -2.87785670938598 -1.99315636445441
0.543141121794454 0.234207114245169 -0.201511575790133
2.63802093462674 1.87580865629546 1.08030360796387
-1.21977760699439 3.43521609200902 1.82077967966649
1.17471240543235 1.750424093483482E-002 0.982842452689149
-0.648161591946042 0.727723286150524 -0.410681060034175
-0.916833350562825 0.551933661428255 -1.17308186404710
-1.01871518588308 -1.31007985545188 -1.77064314330603
2.14311542295731 2.69812674390067 -0.600556276475112
-2.10897240895888 0.794675072457526 -1.82973113150340
1.76130115297283 0.854003745226708 -0.356811074349314
0.978180173112104 0.302284842213374 -0.732755762319855
-2.26662354351810 -2.75898855454034 -0.902559704773331
-2.07930934311257 -2.00872789070647 -0.393217340225438
-0.203581496019195 -1.80304534330815 0.735633986673458
0.803127556895774 1.89510127548423 -1.67631523883060
1.20456988714042 -0.268837226032798 -2.19343676204219
-0.619246207109061 1.24207494174704 -0.925692361294586
-2.62226014651159 -3.05121489945135 0.762480501303425
-0.881423685133779 -0.555365126660181 1.30421313737166
-0.836364281963939 1.30408166512072 0.535084864360438
1.42247140378653 -0.170204312335348 1.21244341749294
0.829305257446861 -1.33679394999104 0.246244431649207
4.824086957610744E-002 0.147055696128401 0.882079631357497
1.82670241009974 -3.62071203248074 -0.317143503196924
-0.158224611106147 -0.612973083593813 -1.15170296104312
-0.153205921972728 -0.824413763377798 8.177020589142832E-002
-0.333786225014155 -2.03002927955886 -1.72560198778760
-0.662393657455661 -0.870589608184591 -0.411937907115466
2.17736171718271 -0.786746473161517 0.937243659167203
-1.90612765186265 1.12747612102584 0.455458293665815
1.08411434097254 4.738124488263155E-002 2.67694841342437
0.392948415640816 -0.134533714187840 -1.01038025404943
-0.270403274983099 -2.13275428323021 0.163166686573031
0.601662781007778 0.554795015436242 0.440855495498005
0.323917968736453 -0.900741446137434 -0.514700660533897
-0.846404434949925 0.251156551658050 0.680722094941433
-1.80690598051048 -0.818407169714265 -1.51016341471805
1.78504833857792 -0.467980001282091 -2.53936123990534
5.38671193845925 2.24330285823005 1.68677787128047
0.486933800603909 1.31932201017487 -0.228350889743292
0.261798941174483 -2.97624046849580 1.77509513672952
0.794860832176415 -1.20330877507725 -0.334253195311666
-1.51142108456887 -1.91027507733938 -2.71906929319631
1.75567520425038 1.56249116798344 -1.82428015560522
4.094351312346172E-002 -0.680505120096321 -0.986452240991292
0.445117766146706 1.41661691808320 -0.445668745427071
-1.54192611138910 -0.647868752324099 -1.42404781507875
-0.410700484000490 0.300532980302356 0.844592815347972
0.264467347884241 3.37960109102599 0.986813499593055
0.350936181753059 0.723399715455101 0.630652690547928
0.190752069268554 0.168056899552956 4.486857492835222E-002
-0.347201464435013 0.521958945172255 1.35088450316242
1.38415369860893 3.363856874187746E-002 -0.250163054960257
0.579574610401983 0.172396232272279 -0.772991653047917
4.961126361373668E-002 0.423429903628459 0.822796452136962
-0.343539404119406 5.098927711842051E-002 0.803812608138354
-0.342914834684535 -0.394671180612444 1.76971927789887
-0.395227576634023 -2.46009590080717 -2.25328711735720
-1.01359823732470 -0.594695987669978 0.982974595508635
-0.101139384711255 -0.269492470791691 -0.979881119897285
-0.452226486835969 -0.157817674516269 0.799519190944023
2.14704351718370 -4.354678150851246E-002 -1.28148685736447
1.11384588409059 1.33634932536582 0.484940952442467
0.381122557607055 0.724981845060431 0.184713658786350
0.840009616837617 0.696047868804216 0.300444612127696
0.773322114064771 2.17021422727807 1.09463272934334
0.352355252484541 -0.373376388013391 -2.242809365043312E-002
0.552703999943054 -0.263485460416508 0.287845625906740
-0.444336205774343 -1.26461241114397 0.848532488023342
-0.975522318606712 -9.028170935052220E-002 0.105856066741895
-1.33402781020673 0.292384965299131 -0.503972625257788
-0.401271282416021 -0.307645057684514 1.57712564064782
0.288974227975110 0.731617049103292 -1.06911527102751
-0.417270448051003 0.282707505845522 0.142086997822040
0.539584961209913 0.346677876131229 0.258995121205136
-0.705481822440899 0.442002907139884 0.216631684948188
1.59953346828726 0.241394047982069 0.810157439215465
0.442048995900695 -0.469158933067964 2.01678875254253
-0.416705976453757 -0.682308363339246 -0.680004217062513
0.454138143829884 2.10069348304633 -1.75299985377552
-0.837472829697475 0.287552846922990 8.480696911458654E-002
1.68371840896901 -1.56415124512436 2.48158534328223
-1.42721901591971 0.370760016274275 -1.46375521050026
-0.307379135438671 0.344637835558640 0.523997637404683
-5.556558184928034E-002 -0.417478963926920 -8.486674567024782E-002
-0.700867633287389 0.266475650788417 -0.606753486155516
-1.22852853629702 -0.491448369134776 -0.562576116496517
-0.321879083557059 0.240117154370967 -0.188309138776817
-0.907257219315574 0.371829051899787 -0.953978343025590
-0.342825212477600 0.266852760030758 0.241981692125943
1.09865209900658 -0.315494192099591 -0.280311446806907
0.200609708180335 1.724404614985957E-002 0.105182309736355
0.419088667421820 -2.84356155828157 0.870206782660422
-2.50744275309312 2.57665475203769 -2.979347443830543E-002
-0.768997267863276 0.307476394845191 -0.259052192420842
-1.02632373519344 -9.521375146833519E-002 0.594863503080513
-0.942195359509706 0.382120627104891 -0.206394548976145
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-21.3948890266265 -6.19877047153509 -17.9170434182776
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.64845523781844 -6.41868325165080 -12.0682937503092
**************************************************
Configuration num. 83
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.190573837629961
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.94284387619053 0.315715608931993 -4.570477354502200E-002
-4.726040144515912E-013 9.86824597549103 4.076531999383803E-002
-1.929536656531068E-014 2.408326311567007E-014 13.8682941655207
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.64300010698069 1.75650916145341 13.5220070207955
3.78292800343195 0.873971575276087 5.28800538544191
1.28252076257413 4.05718322840112 1.58115182480039
3.76026697317338 3.48441697804583 3.39531216453340
1.14360575679191 1.61633506930376 6.83426854476810
4.09595320852629 1.52615620216035 11.8085400375657
1.09971242953230 4.13065591064156 8.64526744481953
3.49949516358401 4.05471956099803 10.4062956967030
0.988117098692063 6.73803830238300 0.106720126638337
3.91346635369947 5.90932201126679 4.99278498334993
0.584419330068812 9.09212205356909 2.05167762988755
3.27553311195155 8.38931133673896 3.31841676676545
1.66655409818627 6.57147879871135 6.90719229665876
3.46941434956781 6.41730643049090 12.2215414349000
0.793242472717371 9.05579563762482 8.59527679649968
3.41138919439204 0.196194380889962 9.58251533908536
6.22971145477198 1.65604514364238 8.607453042802715E-002
8.63746852222098 1.63722146044458 5.01265140943274
6.11485499441596 4.35652644620024 1.63542586498855
8.63888678666143 3.33868020367712 2.37093046851793
6.19491439718676 1.90469663145326 6.94702613034800
8.81518895271115 1.16055290832140 12.1938804692919
5.76948912270452 4.53986554387100 8.48394201000663
7.45431579008697 3.56286225457354 10.9265762804902
5.97605855446287 6.93483736844950 13.7289202700489
9.13758587543066 6.36274962358671 5.05679815984767
5.72715168202751 9.26077052240010 1.86384022108441
8.10680044678182 8.83168513735682 3.59681929658286
6.42512794163100 6.67179419056119 6.29852809227423
8.47069620111435 6.28229430033939 12.0932268363828
6.21253610911576 9.37235986201364 8.78060378262275
8.39589988082699 8.70878779198842 10.4771299173010
1.09740142844967 0.800367800738171 2.19046336625824
3.61279777072876 1.94687964303185 3.98096610100345
1.06238567920170 3.03258742142855 0.395833280780485
3.44832621829516 4.34298938474388 4.69633614767855
5.29437072247390 4.00930155086749 3.06028480298913
2.81802667880288 3.98725197838450 2.13713573337049
2.52715399226407 0.958243618798014 6.32417558115129
0.300053172624583 1.56316613961754 5.49343189244690
0.456682434734557 0.699939984892685 8.03609216925010
4.36597562884661 2.61599941777615 10.6807708065091
1.42129353241167 3.18163335657662 7.28753370228497
3.63165897753565 4.72306567160760 11.8275002616030
4.34140347140813 4.75907884503478 9.16684478400990
1.98430326093093 3.65328327169513 9.86191210781876
2.96166426191678 2.25368247276033 12.6854189152405
0.386608814978815 1.12530987441687 12.6746553660355
0.915723318572858 5.64293371498199 1.30122433849293
3.79824941891654 6.75986089766610 3.58449484180315
0.608136867327525 8.24629973167795 0.660366197845290
3.76879144507207 9.25813916207536 4.60440582958900
4.18540007670617 8.85565713575560 2.11827511946306
1.61937236601479 8.43787811136804 3.27060091468540
3.15696516444827 6.45662510208679 6.31036953442504
0.641150436538745 6.49399571428818 5.67522459953049
1.48962133170685 5.59742794149679 8.10336878669345
2.71404465696238 6.80878033445770 10.8781907483233
1.21786306693300 8.02961397360582 7.47004646034750
3.90149046043768 9.90208220530892 11.1674305590393
4.48490304476817 9.25090148531219 8.64454985167461
1.97139687910175 9.30275097816195 9.78982007687098
2.51145858920742 6.68041373189495 13.4518636777927
9.88772585081560 6.67357855580998 12.6865079289846
6.05027686750301 0.973866567395766 1.63426414631238
8.22599616423966 2.26997346190600 3.63178025595715
6.00561380702714 3.17417938419539 0.557813242624984
9.10290064391235 4.84669656401232 4.61708466082574
0.191752234082346 3.58129989988670 2.65549017384550
7.66077309301888 4.69517642508752 1.95445854471872
7.77684682172777 2.18027581166838 6.25960211329328
5.19598104786932 1.18139996123232 5.90376688814362
6.48715352172818 1.07430122686432 8.39947164600633
8.14626879737772 2.02614119737620 11.0076331947018
5.51996485958234 3.40648970692899 7.35269745848058
8.35836807086186 4.63519868040644 11.7572453451438
9.53299652592574 4.28235449041918 9.08535222302757
7.04530216008218 4.11198761237997 9.42346762393875
7.78040549047002 1.46085207794710 13.3858154584243
5.27099574321542 1.07002400159516 12.7950103927953
5.53967376456077 5.78145796378449 1.01861756365349
8.41829091280931 7.22891333515839 3.88899267192958
6.21943706694942 8.40709809808195 0.570536331530742
8.33290243691667 9.91059834754456 4.78568258104019
8.93656116634547 9.33190639440709 2.27334732495542
6.59443041484442 8.80188183660067 3.22081270036948
8.04396350271878 6.52111454417670 6.34789768402279
5.52585521022397 5.81096414926965 5.22783080035263
5.92087147018147 5.98201164843659 7.74801125238451
8.31089240607357 7.15797440590330 10.8004267258664
5.92883430297685 8.15127061151690 6.18525353364813
8.88461991876927 9.54164342092131 11.7161583257669
9.44011143799528 8.71693833436389 9.25737811688674
6.88788632905843 9.22054488411858 10.2411026776328
7.45237507885150 6.57050304167162 13.2886768193309
4.90960962457480 7.14330097780554 12.5081234129846
6.89576828760776 8.35734968416520 8.01430968816399
5.50643379697584 8.30322326434133 5.27141413445846
8.73355684522137 2.34268206680984 1.29752831938513
9.77636426648179 4.47414045058453 3.96580817432103
3.18878677392054 1.55348453545094 8.90022441999273
2.42109375092950 7.62561189814787 10.7732650202446
0.295568011770341 1.41250312427127 2.06295711814481
2.07731781984563 0.539670595850135 0.235133709403951
6.15255416074534 3.74708640543063 11.5846399469029
9.00722678671898 4.49577045505429 8.28756951791948
==================================================
Total energy (eV)
--------------------------------------------------
-776.986068351947
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.264499735640215 -1.69203569454290 -1.89801326358816
-2.40685112847715 0.467540659207648 -2.49354915070470
1.68750341990299 2.14297631150328 0.350600524842289
0.853269829719803 -0.583039944141311 0.488301652282618
0.448599914951437 0.743649187548163 1.01776157851996
0.101988374390364 -1.00015013867822 0.533121383065665
0.948092231807003 -0.946956918348137 -2.37811521367893
0.989664716947293 -1.70591920392966 -1.89864830271800
-1.41889411652609 0.224633234510387 -0.911279299720932
0.896817094721362 -1.36512125106014 -1.08470568245258
1.20736404472455 -0.237167431430675 1.55403112341044
-0.632930848422875 -2.54635696810371 2.35115922963694
-0.192586241888310 2.11661334566509 -1.01395619832561
0.912557123565981 -2.45357729667851 -1.27097082098201
0.377112142102803 0.692517658759203 1.67703629798914
-3.936497141719161E-002 -0.560772958708647 -2.13442959039402
1.61291657710432 -0.724022309551760 0.824234908241249
1.35936169630034 -1.08846590664918 1.63495987773238
-2.05310720459377 1.76898158644858 0.911762680857572
-2.40387558251580 -0.405547326231988 0.826619097923024
1.95161817061916 1.87359353629786 1.34213777238839
-0.215177895233886 1.07380814330453 0.146180185656912
0.551036500594284 0.800657291548316 -0.949505638507582
0.113536874620018 -0.154454909971471 -8.239357731778903E-002
-0.428211757909226 8.632783282385009E-002 2.30997589025428
-1.42403748801967 0.841031624629697 2.07119439685110
1.27328654699282 -1.10938569901402 0.902055363044015
1.60065294282405 -0.382243149578113 0.362814658907707
-0.214561447900815 -3.60248244273266 1.96565214299771
0.150708169783558 -2.93852212273681 0.239447055662154
-2.25672562176392 -0.242206537720856 -0.445569318994917
-0.364334016699357 -0.229210582910798 -0.878100234826845
-2.04600406788308 0.269674154012017 -0.395321903359804
2.732547422138376E-002 -0.160884838820576 -0.199330267133618
-0.311526054528040 0.815103859812232 -0.484068653012398
-1.06810623824222 1.94380496213988 1.42851523013797
0.457264352067536 -0.767747925273208 -2.12832276272062
-0.443709696522133 -0.899360362326420 0.136585668757669
1.72079444094690 -0.329412039495243 -5.015861284294203E-002
-2.79104090827046 -8.040774208044281E-002 -1.83455438795679
0.394108364366870 0.363493944734635 -0.932232141199992
-6.342751785936881E-002 0.927144188541764 -1.19005349498918
-0.627798376889248 -0.583466602994031 0.802950017744290
-1.938421538601609E-002 3.29401776858353 2.15850941482804
-1.65167121360489 -0.386628480592436 2.21527097876900
1.99149770132105 0.232496519145661 1.96098643198684
-1.43535342903586 -0.150149792337073 0.281481449766127
0.470654528431006 1.09718043896207 -7.733318745707095E-002
-6.207873217848867E-002 -1.00761996739188 6.766130059359665E-002
-1.53653408923323 2.11329860772928 0.414432146642780
1.20975681507505 -0.670050797790594 -0.402150875623400
0.137545251144529 0.532415483856244 0.937963029264998
-0.253473283184549 0.844927603872972 -1.64385436053809
6.967221941014981E-003 7.645424494383851E-002 -2.04543263644462
0.158637711351059 0.381074320450977 -0.171247171603104
-0.643247977647255 -0.657155008627733 -1.34998248528295
-0.426694075409758 -1.21384825070701 1.71074260947344
2.09560498316745 -5.60684291799675 -5.514573786120063E-002
1.12711411374460 0.359689396614109 -0.396998529505477
-0.267273687855988 1.46699223502886 0.290556662766818
1.53281506360508 5.846268186992254E-002 1.01375597155310
-1.26786394182542 -0.852160169504947 -1.45735351147656
-0.225191945469536 0.274883978014884 1.10798271578515
2.74811001069053 0.329871370025539 1.77520737435093
-0.321585507134641 -0.316923914580141 -1.90104413513185
0.143348002816361 2.81767824736536 -2.84468987961490
-0.338714384500589 0.414539354914694 -0.948412093474353
0.499139306387082 -1.64078292520910 -0.317990833556389
0.397900311039680 -0.160098473975430 1.07700603156591
2.03219436368515 -2.48833273749934 1.15800300648956
-2.87217339913871 -0.337871440710415 1.24358964078289
1.58899556551027 8.668496452953009E-002 1.00059774073343
-0.232083174633025 1.25927732121914 -2.49259535332284
-0.455272604535893 2.48482717335680 -1.40520182103681
1.08525356020054 -2.60160663438151 -1.01749264461904
0.774796820363277 1.44704739712185 0.146822242532537
-0.690253862857442 0.246275192348600 -0.488692492263322
-0.453575348029843 -0.117073948493142 -0.145102427928818
-1.37370926256680 -0.229352271049429 1.80299141367192
1.17022655997828 0.638653810283393 1.47780970104058
-0.137146679550840 0.502286245937265 -1.22996500015171
0.952299344507172 1.65703567789635 -0.186634186231893
-0.515462118715707 -0.126990809325771 -1.018713296370603E-002
0.587745715433652 -0.416171313446588 0.723299815721601
-1.283833334935631E-002 -9.259272143279852E-002 0.875271264587872
-3.41591825209362 0.372837519392771 -1.51861537755299
0.871709183529787 -0.442360533080280 -1.10322452333265
0.607794021958719 0.177026697782342 6.400909580995183E-002
1.14231418258875 0.465495548251997 -0.267040629555984
-0.795947949401615 -1.02469846479440 -0.731660021348515
-1.31757381377930 2.84737027347503 -2.32589411636202
0.761144934871399 -0.815665616398339 1.11818241591104
-2.751348038168821E-002 0.683366053521181 -0.399662646334673
-0.729209624613837 0.102917164438287 0.218687051460452
-6.997431743302730E-002 -0.258429797985769 -0.429025938046090
-0.205066010346989 -0.872282106535362 0.224466172780131
0.172841452768968 8.491857692329419E-002 -3.404315697352873E-002
0.516782865635322 0.183603354891832 1.49505418061016
-9.913960313708850E-002 0.251545361705311 -0.233129135795171
-0.238576275756125 0.676029141797623 0.935172533694196
3.682725085246204E-002 -0.988114585120760 0.610635231270416
-2.52580136232972 6.81615402073393 -1.34741765279717
1.25816309940390 -0.973499583443222 0.157915524205972
0.774513717528400 -0.467142763385599 0.569515100905805
2.720036801392874E-002 -0.621896791879652 0.427948492626317
-0.776810734817971 -8.908505064746372E-002 0.444563907356692
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-4.67475098064925 -21.0889754327791 11.0887108414921
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.94600958942583 7.84062613080038 -0.238465213925629
**************************************************
Configuration num. 84
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.190573837629961
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.95369182593122 0.336335978923807 -3.596035355148643E-002
-4.677851867072061E-013 9.88092684065155 5.829796216967608E-002
-1.948088921280443E-014 2.658228794678795E-014 13.8886240362407
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.66206149001402 1.72292732688343 13.5442182800423
3.71725538696603 0.891452286430270 5.17064756185702
1.35523738636271 4.00052501065096 1.54362134054380
3.75765397925717 3.46063641613204 3.48015947960042
1.20457778315891 1.63826768991619 6.89550286442511
4.07172696502896 1.49409240953819 11.9160314780787
1.07274534218232 4.10183801267991 8.60566404227044
3.52955939103325 3.98875558604828 10.4466219764077
1.00860919293115 6.69730837571845 0.112843973769196
3.99788272345783 5.86609210395715 5.05419372422673
0.604846258426933 9.11413990098420 2.02405903599741
3.20568441555665 8.30197720424166 3.38567665167303
1.68617791766209 6.63672288334188 6.92542459688383
3.51683063354231 6.37241164917965 12.1784934953318
0.792349383694638 9.06424327531818 8.64113357651525
3.45960103096482 0.176078940733440 9.54727093854265
6.35785979504355 1.62350428775265 0.188866576223108
8.67354062186295 1.63228820823525 4.99448100677670
6.09160508196117 4.42188963605467 1.60909896277118
8.60824650330116 3.42277135031899 2.41907772843976
6.22684958569926 1.91822764394707 7.08049696928276
8.82145450603091 1.22702835087185 12.2367824670540
5.72340288917885 4.58656021128432 8.49334806078143
7.46241467530290 3.66088606479314 10.9360802023799
5.94299799691326 6.95610288908400 13.8597165548305
9.06520250620639 6.44440193955516 5.15932102819111
5.69878717464290 9.21329203586500 1.88095876217921
8.10679959675818 8.85033639079931 3.60785348057663
6.37806498747770 6.64496514629789 6.47553074113477
8.41813446804288 6.25068630071558 12.2081416433377
6.17806073738385 9.41793834619273 8.87887712399890
8.37178664409817 8.71421209322737 10.5184046075679
1.01874265746513 0.774228870155487 2.04209831841806
3.66730076298675 1.93440125739065 3.95627172348160
0.995535100057689 3.08266101131994 0.279831220009234
3.52144400411277 4.36462081464744 4.82475313377783
5.19514675080905 3.87926564162774 2.92216190332084
2.83951438671651 3.85151482902969 2.17894620876736
2.57844877147176 0.910814935817975 6.32012892348243
0.194176154138435 1.50141178692138 5.64233755424294
0.416754584432942 0.734615651043424 7.96831104655476
4.37515970047081 2.57041063234454 10.5514656075638
1.42823100758191 3.18316653319785 7.32807939367530
3.63194191584543 4.80515446828085 11.9136691278215
4.31290526290336 4.78743028089418 9.31763309212913
2.01029895568118 3.54614574142111 9.83653774434321
2.96430678014417 2.33876507429148 12.6217776178597
0.485443600131854 1.20063350275524 12.7191012501899
1.01264483995825 5.59449474509830 1.27786230174335
3.57734927426566 6.77882728488652 3.72666816628174
0.673556356683206 8.21743455040543 0.650206769045943
3.83733281343508 9.22005960762409 4.64868890279240
4.06970661789201 8.89660294831199 2.04017244243101
1.57570424547352 8.43598458343107 3.17217163950377
3.14474577576482 6.50651354132206 6.28832157862483
0.608370035335391 6.52009587594261 5.58923202321632
1.51010499275343 5.58119758536461 8.18671359429696
2.77077897325865 6.98645279010114 10.8056954247108
1.14909980077473 8.10860629002069 7.33502897375932
3.92625001294554 9.99953889354420 11.1729529360440
4.56963471813317 9.23257729674029 8.68006791680073
2.04071943889234 9.29715780578568 9.72056517947126
2.53387455049180 6.72873836758429 13.4242471652866
9.93346577456586 6.72514334551548 12.8457528150466
6.01945152511784 0.976243829411978 1.55364680197412
8.37216177887798 2.61374568523575 3.78426891526642
6.02651050055297 3.22486234572824 0.468535770831527
9.10675162173414 4.92040873481643 4.60533316081304
0.204502967939939 3.63223407667702 2.63420324628264
7.64452379900494 4.65482442607994 2.09471707533746
7.67645932490015 2.07595795465052 6.33895071540606
5.25227117275254 1.24631901396858 5.96597652042502
6.53890823547224 1.22706180851457 8.44412004085367
8.15701833658261 2.21196423543732 11.0393824574646
5.66788131120107 3.39135006672412 7.38843707046004
8.36489757558201 4.75057098194928 11.7342494335388
9.46985639209933 4.44773967567051 9.04169518849525
7.03920207975345 4.15697012061631 9.41265894304467
7.81662902113138 1.40617170883213 13.5311125511035
5.33570161689170 1.11737824453413 12.9278456870816
5.49939417330005 5.87073005248694 1.03410954112369
8.51006988659186 7.35928869486021 3.95080704154575
6.15987453821937 8.41120273867275 0.579806678409710
8.50994205113169 9.90752895217864 4.81041474168760
8.95636880119352 9.33769002401963 2.31430838137146
6.57200263132852 8.93746101387983 3.20091116161869
7.95424582412369 6.45235507219838 6.34412133070489
5.58420244927362 5.88049825119386 5.19286960874474
5.90257244569066 6.08195298043105 7.82157393132751
8.27050590742463 7.08920307446468 10.8375071513886
5.99789302882479 8.22302293079117 6.23254206768899
8.91300920092960 9.62099613222565 11.7735752992696
9.45148500819836 8.83670183558345 9.38625023387099
6.73955384078983 9.11920253435873 10.3380716434568
7.33995327543104 6.60911061180196 13.3377951942166
4.96403297837247 7.06567284767843 12.5429308596007
7.03651233080451 8.42763676807405 8.05445904944569
5.65510664960154 8.55254376031683 5.40257775887243
8.75205229961663 2.51982161551437 1.29172708598598
4.358388656452546E-002 4.40979697968322 4.25371870266669
3.30739465680599 1.46984136451534 8.99296051196215
2.65140152689368 8.04806478829008 10.8539259705473
0.411060603570091 1.38003439734843 1.74192616408544
2.38126877978209 0.639856596791882 0.398872813833400
6.24051887108127 3.51302921879856 11.7549890535357
8.75851880373636 3.94527723318538 8.56038923275223
==================================================
Total energy (eV)
--------------------------------------------------
-777.418751632493
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
3.84247557680474 1.25147666978463 0.356438595779073
3.17572392210021 -0.750443447782213 2.20384628555008
-0.832144444726098 2.14045577303097 1.20835342318234
0.167763972951347 0.922902635025124 -0.349957813208469
-0.317599107544719 -0.493193288347827 -1.85597615021896
4.21745815908613 1.22557549214131 -1.42213423649563
-4.529006083979730E-002 -0.281423600997553 1.15478092014031
-1.01962909885017 -1.46845518721392 0.891199513044606
1.78570680016859 1.33501072623192 0.655918614637056
-0.966009471632725 1.49550144077494 -0.880859365531427
-0.958027090384906 -2.69951615944055 0.151960430803182
0.655732176358291 1.34980841703731 -0.250348999572803
-2.38364227540880 -0.764801942325116 -0.942544921031554
-1.08980457296406 2.37708796453634 -0.640781216974010
9.937017304984654E-002 1.42726427909386 -1.14207033889371
0.910200096142798 -0.798291989982462 -0.699304666981852
-1.83222660897323 2.74661096647180 -2.00587939971359
-1.34779570925232 0.197525553950867 3.73682075606678
-1.49500163754121 -0.566196956384434 0.232847947599934
2.18906355816043 -3.866810783455751E-002 1.02924911800758
0.727530488513073 0.763065491838935 -3.64016265200190
0.359779805122943 2.13592719774068 0.184119923696682
3.333416248110452E-002 -0.295441216260749 0.527402206485575
-1.46145327313595 0.588458606682386 0.405599166903932
-2.41873908356421 0.922702855026661 -1.42999434404208
-0.225249542165138 -1.05225745722349 -3.315855323016750E-002
-1.25716022412306 1.76472387479444 1.525045120303560E-002
1.51653960009517 1.58014525458649 0.409908665484980
-9.815139488741954E-002 1.78845550304199 -4.25364056472883
2.53218398038869 1.69582043749564 0.543046098164279
1.13651648594414 0.936099761422253 -2.65437604634023
-2.18091492890051 -1.34119712744356 2.10515092927728
2.44920974211482 -1.48509525235729 1.33331295071951
-0.749437355073722 -0.294778339711039 -0.562184446305759
0.935675115334672 -0.200636617637333 -5.523859520883114E-002
-1.06314534222348 -1.25724342141465 -0.540086214904819
2.07388321910303 0.671097034407141 -1.33757374749342
-0.732535153478796 -0.598686065887567 0.180742571006407
-0.254505227310948 0.732925937792902 0.290121573827030
0.383385778989826 0.768465481654450 -1.16897254014119
0.793477856985948 -2.18772461282585 2.03199755318354
-0.157199367243697 -0.659152428547415 2.34354345554362
-4.372707530493258E-003 -1.10220047362217 -0.739418451182265
-0.193386255156304 -1.64335940008163 -1.55097223451015
1.37345577032329 0.717839453628932 -1.25207812125230
1.01780131539319 1.12247045555821 1.02204544026055
-3.00810790888896 -0.258461533145974 1.56891665569802
-4.69411647725942 -1.71822883292150 -2.67783072264663
0.319102652368466 -1.02348481234302 0.494767111840543
0.211536669074084 -0.533160942839881 0.137227311148355
0.669138506578416 0.474763266548851 0.494580835291929
-0.862175505043188 0.627324693656678 -0.324607563504673
4.981026699865877E-002 -0.403507133733084 1.25188860157063
1.00678283999250 0.130810937828491 -0.211587497922620
0.751651335219395 3.993590336970405E-002 0.373004191373587
1.51641080899798 -0.352431207308968 1.62120673093738
0.252357781771040 1.95554717427800 -1.31774066156655
0.672784836340041 2.47283564201774 1.08676687392099
0.515597389731229 1.26451551536976 2.10715437719535
-0.653729487032859 -0.735196043765373 -9.394899611435588E-002
-0.340984272420881 0.136870345356107 0.833492617602034
-1.73448344521727 -0.856186581882778 -1.05693448002108
9.496827772718763E-002 -0.124797461678100 0.293887418134235
-3.28014071500071 -1.53155296673327 -2.39988362099153
-0.867648790748281 -3.12197180873717 2.56765223311171
-1.01366516379243 -0.844132159720870 -0.600472727054368
0.467756725882387 0.955544051457246 0.317510651595075
0.539017751410530 0.177497985737340 0.552346047696033
0.579344394945343 -0.390893764645814 -7.361110844575787E-002
-1.38903782812361 0.441435256518420 -0.331572810754204
1.10490314201940 -0.339666226649238 -1.84868360160317
-2.64527135660752 -0.994853700963729 -1.00898546629393
-0.566391579132464 -3.99888661348683 2.64186710768007
1.88102416997297 -1.53502571027491 0.607808359188857
-0.925514897977860 1.86604040915588 0.379790185861751
0.492055291634826 -1.21110127025701 0.161429571913330
3.365669000611096E-002 -0.760526901320460 -0.663988415336137
-0.738423157705751 0.165766271145115 0.382498437957204
2.57632564345516 -0.574333805898505 -0.998783428815805
-1.15006440754365 0.449828430289973 -0.978324193982252
-0.347714349540758 -2.24925673368595 1.64230314398410
-3.526400034625909E-002 -0.135009486391203 4.509446527717766E-002
9.817650403337498E-002 0.954326681635444 0.544999541450778
-0.605260749412943 -0.271818601602628 -0.560145656813152
0.456830159403691 0.200687985573241 -0.168282854654893
-1.41208887351811 -0.537658702362125 0.385072365049262
1.09070072706294 -0.114300080048760 0.337642822947929
1.11549752777463 0.305883973962989 1.21684122353205
-0.888307983359083 -1.98246990147897 3.17573292155625
-3.968747623153038E-003 1.60112770739356 -0.104869536055600
0.356938609356763 -0.308079086754205 0.858035615097606
-0.306177652901650 -1.31187560689305 -0.523267800620539
0.948687336128217 0.438668442462680 -1.65828790387495
1.86291671986321 0.183636180158971 1.25343140665910
3.50935997565127 -1.29774361893327 -1.27788886788247
-0.426727107124660 -0.527318479153937 0.344035831817602
-0.611805286249274 1.17010411304091 0.677965017698517
-0.494015329866003 0.114774983190459 -0.705867427770898
-0.402801006108719 -0.305282346337522 -0.175762110635872
-0.557007275398452 -0.245531801691924 3.823728375540395E-002
-0.387350151104800 0.652818659010142 -0.630305435009590
8.070375351221899E-002 -3.20325568224867 -0.257614480994969
-2.89157719450845 2.78913056773983 -0.994848332868931
-9.706213636516495E-002 0.578538248959279 -0.518267672743743
9.521233164444372E-002 0.312091241726563 -0.225055382402921
0.719289479907400 0.631720519700684 0.385747114137221
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-18.8416733550363 -5.96140199407344 3.36494884193194
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.38049829901407 -2.06524467908718 -12.4585821749442
**************************************************
Configuration num. 85
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.183075646910963
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.97917524045072 0.365615581518608 -2.006875787175940E-002
-4.609912602683822E-013 9.89578402924497 8.252309842684045E-002
-1.953562914771940E-014 2.822008966282226E-014 13.9116321138002
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.76759943070371 1.66947147134862 13.5887060531667
3.82074801923633 0.986011498903231 5.20502076314760
1.40508925898840 4.04596109212759 1.55872596690705
3.82253623133386 3.53943640085680 3.44471313942862
1.29259347377967 1.59331980845336 6.88262662668075
4.22026044365485 1.60912771168985 11.8603279644309
1.13685657557903 4.08244352959399 8.63804741923172
3.46400733051852 3.89663908179163 10.5119865845970
1.03144022906560 6.70045094618824 8.934462954334958E-002
4.00009808337634 5.93244798756064 5.06849586431419
0.588141594433509 9.02760377938339 1.96153406335272
3.26209019408830 8.31444989040702 3.42697320095489
1.50155561828895 6.68049876867507 6.92097201416439
3.50886749972328 6.49817773768323 12.1568942366580
0.736227870756832 9.14415338369101 8.64617397530228
3.43383932798006 9.99010737496128 9.57132353159192
6.38342259370905 1.74457727423757 0.151252837089222
8.68080366505392 1.67677657762263 5.14811475519680
6.00799243385572 4.41412949955707 1.55073539236905
8.63768354438836 3.41941503049708 2.42197059836027
6.27925883696684 1.99185036649527 7.02426816030328
8.91327183360880 1.24898364782644 12.2320457012075
5.74984373545772 4.61724079906942 8.48627825736331
7.34405582077834 3.72836983960335 11.0309738502297
5.87742350247444 6.99715066168533 13.8779960472244
9.08552777477116 6.51095981255201 5.21100592809595
5.55699581189922 9.31390453928483 1.95937889955275
8.16843356350969 8.94884367031448 3.58731255770022
6.36129789208030 6.77197026827698 6.47035278039220
8.46289149954644 6.21325079587759 12.2907016045837
6.24545035634738 9.52439847652566 8.92558295547060
8.38083607138406 8.71802637042719 10.6510356513988
0.987006238953673 0.762445017084361 1.95729496600040
3.59564417000081 1.92464183484946 3.89417567838881
1.18244646450683 3.10347904628184 0.272695601437097
3.55407027869408 4.28621187315850 4.84743783852111
5.22363029376434 3.85906234747543 2.76451192591276
2.75117839126124 3.63977685406078 2.19918639387976
2.63039056054963 0.979384617231819 6.29532973290442
0.216416960054252 1.44977950796419 5.66414269795315
0.478147849299740 0.695676204319515 7.97218120271440
4.49031895566375 2.55941307607224 10.5430655053946
1.48175978877590 3.12848817620441 7.33115982314626
3.69573428368588 4.85812091554278 11.8100760836468
4.35700281180632 4.78411082570051 9.37287392755773
2.02014686316687 3.58534810184884 9.92555796439698
2.93907512165364 2.29970815309633 12.7019672171399
0.415795696005205 1.12669887027320 12.7053850916376
1.12847421300705 5.64650299156159 1.40034165578402
3.44086165469979 6.71335534050051 3.74262903002042
0.915040845564678 8.18772060335516 0.605440681569012
3.97074265625909 9.28105675089189 4.58308850973300
4.01995711736770 8.85388722708299 2.03981684639087
1.65800363331690 8.57471440412715 3.17958715097952
3.08196639114551 6.41338059423674 6.25453715350576
0.720677267327884 6.48455308688737 5.55927301252870
1.63152630037011 5.59003056329649 8.13341875903509
2.96063024474177 6.95119031607030 10.7152201733459
1.12857764337764 8.21010989959133 7.34944043884176
3.81732842676830 10.0263280447733 11.2011202668596
4.59119039571984 9.09425240114146 8.75261779124691
1.96261580202498 9.20589592813282 9.71274412952778
2.58426095649801 6.71858079064123 13.5067616492332
9.96517170642314 6.63944761989288 12.9475504966190
5.95401520986524 1.00047745494104 1.60413938354202
8.32597026440796 2.70571372559468 3.90806983243817
6.06265645405162 3.32444580508461 0.364493954034202
9.07502764847140 4.97449792114038 4.82179546583903
0.212418705702726 3.54814080960674 2.59388643232467
7.55460131279958 4.60505408161017 2.13896706803901
7.63922068354358 2.06921844860159 6.28663759717764
5.18581108622975 1.23674839273066 6.07099690562566
6.55894417725826 1.16828307282002 8.57721932638952
8.24383485430906 2.21157091178963 11.1185044942373
5.62764221036974 3.42725951792542 7.37649370052392
8.40597673782060 4.80687157333244 11.6307426479887
9.53321978928977 4.53073168943880 8.93045291386758
6.89398717766346 4.20096495629504 9.52220058066036
7.92769673531336 1.23890947908717 13.6332631469326
5.32805505041148 1.33155183551818 12.8842839915754
5.36789847456123 5.92668993420619 1.17295345345485
8.61381387065788 7.45493642069347 3.96330472399737
6.06570156223328 8.48257896783442 0.665921782820098
8.59799417141138 9.98609614343755 4.84086607250055
8.99089736403034 9.29938370433620 2.24018379877423
6.49607785480402 8.91650643132736 3.27400398693362
8.04382535763765 6.37549415192824 6.39448054602758
5.72365935527585 5.95534907319978 5.28286606990287
6.06885615618555 6.10374589330388 7.94794228445340
8.32670960822882 7.14916072245543 10.9505117317241
6.03985134703148 8.39231185346510 6.28258637218760
8.92961019968121 9.55331516030801 11.8282588762853
9.40855489257465 9.03126452300756 9.36318237311286
6.74006777171368 9.04904787827515 10.4034179489610
7.44030321704710 6.62547371272756 13.4859759331187
5.04308840425544 7.03172150159200 12.5454494642766
6.97023425950734 8.63792167767545 8.14340289927461
5.34283727058287 8.67131494150220 5.75359214287881
8.74363714927227 2.33456464628153 1.46791526556251
9.79740208060765 4.60596053534355 4.30381252037086
3.14630504657171 1.37599399816535 8.73931211301183
2.24876842658610 7.66855104432906 10.4163918188694
0.379887561012684 1.21542121972548 2.62145759036219
2.43900907178219 0.603635607008631 0.356891452312558
6.09497068609923 3.46921692892189 11.7128699021470
9.07473262804502 3.79847179051529 8.43163847529397
==================================================
Total energy (eV)
--------------------------------------------------
-776.087827060092
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.81578190197073 0.738934356933521 -0.337186742659846
0.745989961111182 -1.76254628931310 -1.04419438724185
-3.12248852018872 0.432006780308002 -0.227303179751220
-1.74061577724328 -2.57007398953596 -0.155937300360621
-2.11666198922740 7.772334439856640E-002 -1.07281919691620
-3.21356275123097 -1.41990398820545 -1.88862388276035
1.12600752028547 1.29694814920725 -1.19925203179545
3.97207893171765 2.50542130361218 -1.29018250639176
3.05854611646490 -1.38751097996164 2.52685189515839
0.302537791758191 -1.90937802346274 -0.289161291463748
2.12691519442572 0.588263155336998 1.06429794372510
-0.898608159015276 1.14088831118499 -0.536021540685637
3.37561260234860 -0.534349814121853 -5.018331453023853E-002
8.126680229815803E-003 -1.32930464921722 -0.260149706803843
0.295295785196425 -1.01865622120500 -0.378313533230748
0.431844673612785 -0.948165439354976 0.543551274096141
0.587124640138272 -1.76303542318143 0.445093241138295
0.432723883791775 0.415399001715384 -1.96408055478827
1.93798882460602 2.79674770879125 -0.876399835299954
0.264189451116674 -0.391142265649846 2.02161434358444
-2.13309198491102 -1.17644351581593 2.61880153629326
-2.04151181230865 -1.24028892071375 1.25143895897210
-2.31718996088626 0.383634315516549 1.64875428147029
1.14100842316394 -1.87711668527389 -1.16733611702177
1.88229299384263 0.564363313753600 2.53989547882128
1.43754913033858 -5.053629581276643E-003 -1.08795364010104
2.24040955445824 4.664127745603228E-002 -0.105682422126187
-1.88977271111636 0.584626450286655 0.985119335266832
3.21139120004186 0.890440270282997 1.95507580061072
1.36255711278941 3.66814859687419 0.682134604595947
-2.02112493185542 -1.85172378653057 0.765451317990805
-1.78490307793010 -0.673185984018176 -2.70556466647091
-1.44736197677333 0.201635176724025 9.838229986015133E-002
0.679983023346595 0.694761896245248 0.314503754164579
-1.197559744915384E-002 -0.221655902243208 -0.406378654021169
0.818413964125678 2.08320449180961 -0.299681932126510
-1.03336098642133 -0.859850165564302 2.20040191638634
2.88327011261543 0.154173014463974 1.84391018464211
0.921432296298649 -0.439526340585404 -0.283474598921068
0.451061540156475 1.05119842731532 -0.436553273356457
0.507842974187563 1.52729742339850 0.266336521565743
-1.20707483207339 0.289505666664782 1.31318111559467
-0.111636674060004 1.158367893447382E-002 0.783543717909703
-0.606331894513557 -6.450612022351125E-002 0.943237451715594
-0.184304517503726 -0.852380211144810 -0.742527985004128
-1.32177362629983 -5.074260862515813E-002 -0.135964622961677
1.97013049989980 -0.309927334825847 -2.52436263093472
2.69903699636463 0.839799468617342 0.891102725022569
-0.179527092333093 0.214271036246677 -1.06335914019501
1.07237374480990 0.722620217877730 -0.383646269563257
-0.989726994668414 2.41234897339015 1.27859316003789
-0.817779261034897 1.15962619580680 1.28395438005860
-0.879820173755716 -0.340092098024170 1.23260811417628
-0.184390742233959 -0.787217075617275 -0.242380633915158
-0.589870775225386 1.37916008393886 1.99787135346346
-2.60946619671414 -0.395641579660612 -0.594748975103711
-1.19493111985166 -4.900592727226033E-002 0.331265607575767
-1.96730813947154 1.98914792428871 -0.530646975011344
0.359935616564563 -0.547413790448634 0.849984574979965
0.203320334400601 1.74592639754551 -7.375849865754870E-002
0.224448656587590 1.61103278431314 0.883482663027944
0.479414349931560 -0.283668551459444 -0.323263394933179
0.965265443995621 -0.342088167317110 -1.82121354796273
-2.96708139009656 -1.64430410541324 -2.54053078453375
-0.203830398790333 0.315091520277205 -1.36268736190793
0.113899224913780 -1.07859507269544 -0.545744888463453
0.369620245746426 0.148769127402334 -0.522752400130756
0.205217014952464 -1.20936764064249 -0.413233477871367
-0.104970167710542 0.528766344160651 0.357088113987241
-0.195783878935794 -0.177410618008643 -0.714867964394082
1.25795205679209 0.290591407571472 0.208690971156645
-0.148526246228219 -0.107647764505188 -0.341059906821395
-0.602882051305851 2.36504188732305 -2.84051445415352
-0.852203663535148 1.88644968926544 -0.515701958591008
0.200644606488598 0.409465853987198 -0.200423607108987
-0.291080038819107 -2.41121729069821 0.360333067570025
-0.457147247647373 -1.33544847291367 -0.573168233549417
1.75115780288802 -0.915374120112303 1.33602006007892
-1.15448646730258 1.01006301109561 -0.738427102025470
2.57831735154230 -0.614846051565947 1.72497629624263
0.943654696968108 -0.961943874474724 -1.20373036344210
9.118576895060930E-002 -0.263554850680403 0.716529048005309
2.720724143002734E-002 -0.917532289560894 -0.963065822053045
-1.00823910812388 -0.827100936088885 -1.40292884291953
-0.267745674355343 6.753096086642640E-002 -1.367258914428152E-002
1.19462529478280 0.293498229087994 -4.453986943238766E-002
-2.62905002852866 2.25887812846709 1.47428602201048
-4.01797171068207 -0.930989883376316 -1.86161274749618
-0.340473618192179 0.569962185062421 -1.11655456504161
0.398523993424945 -0.520045939929190 0.556087270678683
3.01827552890377 -2.36373800417392 2.08785276163520
0.735379854911557 2.34827037238819 2.21651932579899
-1.89034280431575 -0.975613956170725 1.02498691159598
1.54593516536164 0.678602641567394 0.468520965963285
-0.211357059304125 -0.825621921511034 -0.428795033873982
-1.97179311485749 -0.304087292210662 -1.17340735850668
1.08995144229399 -0.757369308057908 -1.03811284859219
-2.66722006919806 0.874170388587234 -2.27649525162060
-0.527298650855215 -4.796231588240101E-002 -0.452451690376531
0.498483936410847 -0.169578657912515 -0.417052638698891
0.192011454220648 -0.550623499202610 0.497034488364144
2.09652332891064 -1.28583976740673 1.05877743563303
0.917873417884800 -0.440419374032922 -0.948419280071837
0.250625804773531 -0.538443936470441 0.175635972054616
0.255650855371693 0.416500285165349 0.615367939056598
1.381779709530498E-002 0.889307958447218 0.663194620223620
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-32.1796448843574 -32.2639082978826 -13.7775060444947
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.67739936878531 6.38498490703962 0.451259912156810
**************************************************
Configuration num. 86
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.183075646910963
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.99303161718671 0.392009281723315 -3.809312772047001E-003
-4.564893203137817E-013 9.90186652276893 9.659402116409831E-002
-1.964203472016098E-014 2.843022777559267E-014 13.9283280795186
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.79149509354351 1.73365628354907 13.6316395731829
3.91922702987978 0.962835731868387 5.20318494814734
1.32721362398415 4.11877394033494 1.62392597650538
3.81958348155369 3.43423065745271 3.41196323229484
1.26978456868730 1.59767477541131 6.86937621384462
4.23358170444833 1.55507149064047 11.7660059047354
1.14361431469975 4.05469927375341 8.62104771660229
3.47849838340798 4.00383941428053 10.5192505284972
1.15000694159059 6.58465239606081 0.189446824895571
3.91824626780002 5.94391984336713 5.05017721236892
0.614651895343680 9.02109344492391 2.01604325058672
3.25977782293764 8.45912046347600 3.51800466907280
1.63639633979909 6.65045294989696 6.96397398127279
3.50712707415481 6.46760236557574 12.2093414928999
0.616833643102984 9.11032060216395 8.66436178484779
3.40098008832009 9.88644710619395 9.54524709226944
6.40007374235617 1.75959654398381 0.179710719177481
8.67766657920604 1.78794446309676 5.18583536940519
5.98238590206498 4.47327571501837 1.55960116647641
8.62650561818350 3.24106968804232 2.52137601984252
6.13626880650153 2.04275091042624 7.12135098463361
8.85129651955946 1.25103508226443 12.3750551538594
5.64503567838560 4.68614209316887 8.56319046076243
7.39095722986698 3.67894755941281 11.0548669548356
5.95583409541749 7.02475178627670 13.8988114607409
9.10541215778013 6.49513964394319 5.22005061190875
5.57131382505941 9.32006213242296 1.93388269374497
8.12987237432002 8.98408846008756 3.66517004961872
6.45874037735650 6.89423256671464 6.51135805479327
8.52461193284901 6.21422867843181 12.3731478912864
6.31795353860015 9.50109922008785 8.91874300470121
8.37123676750379 8.67218951700991 10.6643447095313
0.859287251320062 0.781488103510140 1.80008377293804
3.65516967875321 1.93961909094723 3.96882466578685
1.22161169691783 3.11206783971914 0.383798914673991
3.59496799121728 4.41313169101503 4.77934051152276
5.24882704135406 3.68218976927370 2.77992796219496
2.81528115763121 3.66166108818624 2.14049530135116
2.62640339276318 1.03412780009294 6.29282019748133
0.299300582472613 1.59582632992260 5.57520990877237
0.507723876227321 0.724149334510864 8.09180545173389
4.45911642070056 2.69748275636767 10.6473273753518
1.53646098421956 3.10373240606348 7.37248690861119
3.63124721517359 4.87104034943944 11.8593936013986
4.27664759732500 4.75274549550101 9.32694557945330
2.00462999438301 3.55702517605656 9.99068177192328
3.03365948125681 2.25281437355240 12.6677515027239
0.433048245400883 1.14026819937940 12.8163304310169
1.09665803436009 5.70710949482767 1.48642463441393
3.54326031899280 6.85818370969838 3.78346441758560
0.885509628369208 8.15923127945332 0.654017435193769
3.92431841702738 9.36066364245191 4.78336481477234
4.00973994883449 9.03252224393396 2.14239560408227
1.66003650415231 8.51753754579472 3.20394673995545
3.05943088195492 6.40106630668560 6.33186459543421
0.702662851355820 6.51420062030754 5.59041898406683
1.54241886453009 5.56361999052005 8.16411218271890
2.92744527905127 7.03671787984588 10.8222868777941
1.13761704359405 8.12303218982131 7.52726002717750
3.66063362030385 0.275416503575226 11.0588402205057
4.75781700803305 9.14780834679311 8.94598502746368
1.92655850588522 9.12517618825514 9.67543861651724
2.62482787922229 6.50986595536729 13.5530828209398
9.91952876878207 6.63945993767619 13.0038958514595
5.88110945034829 1.05371072584740 1.58646873297106
8.32457025553586 2.66692990458387 3.89833587127685
6.03592418640707 3.40836550274875 0.359344333074656
9.18393881094662 4.92749827488270 4.88869138406327
0.176767757678446 3.56555713198705 2.63938957737423
7.57624232961943 4.48366219264200 2.08743635928925
7.54477810975371 2.09166502679742 6.29241000921495
5.14758849635525 1.31175964752360 6.12496965108778
6.46450812709546 1.27090108100655 8.46995220103508
8.28141720996672 2.33540839724305 11.2113444573072
5.57186727921180 3.50971586380401 7.40324104679030
8.49639436452324 4.72694170620531 11.7481074699017
9.59857719484923 4.49445762077486 8.94420577901381
6.90272367505763 4.12439979415163 9.61009196268713
7.90473611666473 1.27716272582610 13.6765402926985
5.38453840300195 1.37206340057020 12.9032552671446
5.37819486773730 5.85677994348488 1.00784560116860
8.67535274989626 7.46311830331229 4.04817305318285
5.96473197522905 8.43691153043550 0.678649725856714
8.53841772708942 10.0719586749188 4.76008263506484
8.84950855060089 9.22631108875095 2.20000947917789
6.50753565127267 8.85061049048145 3.29728380738547
8.05211898835467 6.53944772935500 6.48982806889155
5.54938770712281 6.01470863298255 5.21360743887975
6.06504986331946 6.13407880265075 7.92332240043671
8.39563974686587 7.17805858804272 11.0329233123152
6.12784385826296 8.47995987650574 6.23989992743026
8.78915678765703 9.58182126449943 11.9698168692822
9.31108897945149 9.13383201000556 9.44296225208377
6.91180896147083 9.27966866416249 10.4656755782807
7.49489618273398 6.61881507008147 13.5141317606455
5.01259005591222 6.94962537162660 12.5499595034293
7.13880111298438 8.60206726115455 8.14335720838722
5.67901013871288 8.70969297740315 5.29161456467197
8.67638448131270 2.18043168507146 1.49330832928043
9.87150071530679 4.71896133225520 4.24311364463871
3.24355339937180 1.21316409776278 8.70228400057618
2.54041270455698 7.89555915426742 10.7901906875242
0.576910649145866 1.56714758058731 2.39053251402426
2.39507724535212 0.698924059947838 0.521747945843565
6.27165312141266 3.82774425851111 12.0498916634918
8.92968693491620 3.87721755506403 8.78969304435385
==================================================
Total energy (eV)
--------------------------------------------------
-777.224812447846
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.993395258606292 0.159810065813117 -1.55522312712678
-2.93334389620799 0.870862496188937 2.31535617267519
0.644996156086073 -2.05118375242423 0.622895559818807
-1.08121118724096 1.52497792987857 0.954870327010434
-0.944403949407567 -0.107834130535354 0.491028799607541
-0.375856349813929 2.06163179711931 2.80460155291159
1.44629333578006 0.281334603732012 0.732208656408084
0.418181361100676 -0.477875189259438 -0.112707551328760
-2.92734252486412 2.88851097279780 -2.29869607144617
1.52291436329118 0.241902298474319 0.662991450481858
-2.16139410258692 0.654804680878150 6.907623702051903E-002
6.899617492907949E-002 -0.420838524007396 -0.401610768530926
-2.63987091481890 3.811157102450858E-002 -0.562854690616667
0.690220570997619 -1.77199597910703 -0.770699414908151
2.32590796416278 -0.161202684427538 0.540357732754971
-0.285099042757842 -0.179297782282053 0.729579837081418
-1.34750302821855 1.44559545389159 -0.259983618545823
0.449170578109092 -1.55519679927538 0.238166544810128
2.26102202904030 -1.36832214456000 0.815382555947339
1.709865248693207E-002 3.59215712778295 -3.73696199792038
1.54072519515856 0.849297428950529 -0.844220590897527
1.50883296120558 -0.486648457573752 -1.44052673804463
2.62809707577275 -0.882421479770899 -0.109589058677087
0.159020987210180 1.18450499685714 2.81160397598893
8.785787770243994E-002 -2.08981618744162 -1.00466791030297
1.89507970239056 -0.357835890416082 1.90266337537052
2.08375357334333 1.46691716896694 1.67712312916267
3.104279052726228E-002 -1.53529095978259 -1.54401772194896
-1.24132398901153 -2.40919169650902 -1.68739790032986
0.682383558522015 -8.864999441562275E-002 -1.96232643377833
0.846831767770805 1.46831592670139 1.38713110081557
0.651101632568512 3.28585415703917 1.88482247001210
-0.818988585553860 -8.949751877348076E-002 1.17694414143377
2.884303673363161E-002 -0.362526030360572 -0.370349791568637
-0.394357758864593 0.550142322242561 -1.09878658399077
-0.692591940982354 -2.30285242993331 -2.09715970142891
0.647748910393057 0.861977470494654 0.109565384789050
-0.281555007169424 0.842762694244146 1.27228850503886
1.91381806341573 -0.863371667975201 -1.07392222119177
-2.62215026305342 -5.016498418823352E-002 -0.641591782588081
0.346841613319436 1.80105256029772 -1.87158843409878
0.493780104825491 -0.573598310789712 -0.105443671098628
-2.407190543765606E-002 -0.215343999071286 0.119711690365787
-0.389907263431643 5.067377699360024E-002 0.228465592073689
-0.810569828169939 1.16092002247471 -0.336190610074971
-0.508733367435579 0.910887268165483 -0.864754044220813
-1.09896298508606 -0.523982206887093 -3.491857833771615E-002
7.988552440694273E-002 0.346220025014416 -7.320349175408718E-002
-0.113820031970007 -1.57821089155731 1.39401305879759
-0.271749633356204 1.80143190535939 -1.01723839102630
0.270651564434392 0.199767419085489 0.464226132475533
-0.578196358760688 -2.14392821912291 -1.50570708857090
-0.997852770214706 -0.416732573198658 1.47633175662717
-0.453465814394552 0.507443870703449 2.961577904977286E-002
2.03906578330093 0.830774380009227 0.279470357253561
-1.06480492900788 -0.258527135526509 1.05579117655520
-0.236369625858198 0.310203786453277 0.237317298035333
0.535298948226506 -1.09990070064308 0.542042258758183
0.398392403866444 -1.15426033846506 -1.04543751700390
0.183308736074137 -1.90002455028262 -0.891275708916309
-1.97320681113672 -0.363762023721598 -1.485829114422019E-002
1.19765847517213 0.215564655180026 0.181432079604091
0.445133878644458 0.408645387069818 -0.350208880650598
3.32358559215667 -2.130558227149575E-002 1.78917980877382
0.246062007541497 -1.50309642008474 -0.447733169941293
-0.857436769836632 -1.48687484954580 2.67959561354397
0.658180335614690 -2.21733104080211 -1.01434237202065
-0.529554233070209 -0.162873668159623 0.200829065332350
-0.788597332399571 -0.563094671485568 0.449113440512243
0.209714095664629 -0.250578823164795 0.184286479999751
1.08138716475804 0.168115672085985 -5.151755581548394E-002
-2.347047682947694E-002 -0.665017388205810 -0.675426571825603
-0.145649858683822 -2.58141059078223 1.20997898142671
0.408818465396251 -1.96131755675755 0.384578551942070
-0.133989778348124 1.22643650050410 0.449014410663223
-0.243494322474096 0.518316308198493 0.357562120178621
0.526874227042460 1.61635449578547 0.694753808812715
-1.10972646391508 0.827804124993674 -2.25022492068531
-1.35757276006787 0.828991739753980 1.00552640741600
0.254569221113167 -0.992829982975204 -1.11090716222457
0.240917173300887 0.668334106540512 0.288983870375008
-1.13677284660741 1.62957859876401 -0.791433535009210
0.522068505004107 0.452770248798384 -0.720694042046620
5.738475837683821E-002 1.40664325175527 1.04756366001580
2.85182498190445 0.515354364951956 0.616946115332006
-0.742456158177396 0.799178730774020 -0.760239041769769
3.631035381980824E-002 0.703421723467806 -0.639245007970534
1.26644795064355 1.67304958617126 2.44323641446698
-0.668085089663147 9.864698642119213E-002 0.108339658372159
-0.141789010736044 -2.48370179685543 0.375548734966459
-1.02215075619386 0.237863093649824 -2.29792652822104
0.873432469383415 0.802026890601931 0.216096589562099
-0.783009052141185 -0.899934993823921 -0.199536673245026
-2.19301854985423 0.430061438961049 -1.97075402643109
-1.90708649111909 0.232629366758850 0.703117633325349
0.772086342873634 0.902718051798008 0.867499740099779
0.230206674116757 9.106458364061643E-003 -0.281412341458187
1.10822697475112 -0.906721754720209 2.61609112735864
-5.882493862024413E-002 0.395251290689769 0.264723463183504
0.402128013607042 -0.360455921083804 -0.398173247097845
-7.230609423073969E-002 0.341068717552473 -0.174271761371728
-1.09481023194327 1.66966146483228 -0.420993555769263
0.553972810563398 -1.86567923696035 -0.803916752479131
0.641568703145315 -0.122358652293131 -0.373169430161524
0.326487268706886 -0.408253409999993 -0.682964754116765
-1.86261852242455 -1.70980004653734 -0.451129816955037
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-30.3887911917476 -17.3186947123582 -8.55854701528735
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.85260011229629 -6.47405948531015 -20.9768616952634
**************************************************
Configuration num. 87
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.183075646910963
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.99389673592679 0.407553316604655 1.186243825742629E-002
-4.379490791282713E-013 9.90159238805267 0.103753843681336
-2.000003904640041E-014 2.875719293822415E-014 13.9411716153405
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.70143401537726 1.79300871970113 13.5606761467844
3.74898814575086 0.979432260065137 5.39214598737637
1.36525175463481 4.01919472847466 1.61559242670851
3.82353655532142 3.44528355939953 3.43584007742030
1.23014121608353 1.62534523159597 6.94768413719611
4.20747871789269 1.51680778820995 11.8637355189634
1.17121568837058 4.06303669409158 8.66021762112056
3.50524668102378 3.93570086509699 10.4208579406778
1.13135714469736 6.65685378356279 0.212683221289630
3.98407140902305 5.99834207835767 5.03531332907641
0.523478260294136 8.92455939759385 1.99775291342654
3.19239080878766 8.52549639774037 3.57474118848093
1.63218519926969 6.64501699082274 6.97309945200031
3.47948220317773 6.34225358646323 12.2448656451968
0.695221968311604 9.08596364748039 8.69332423857512
3.37141261284551 9.89133022439069 9.53917475824327
6.33028606864802 1.82605138032432 0.194784317721584
8.63614192820202 1.73480829513643 5.19238805649784
6.06064493346599 4.36763429192720 1.57493323062179
8.59462170374031 3.29104706277438 2.49874523375017
6.16786928170055 2.12257126735319 7.14007377377336
8.85731066840759 1.25342863321813 12.5554149909691
5.61955034259678 4.66536717093909 8.59469456694322
7.55185858246354 3.71437961868486 11.1413172362310
5.97257875193632 6.95434763075446 13.8879912304251
9.09702149029182 6.48472682360270 5.30604286097401
5.61737898285532 9.37502005258578 2.01246161888036
8.16468328033144 8.94022142399252 3.62761406892422
6.40011509488281 6.79911463172210 6.51086011032302
8.60455129200738 6.25459017218980 12.4552853419894
6.30055486448533 9.46738585999768 8.97574041072837
8.39076146390886 8.81868135343374 10.7823573794936
0.734652080881151 0.685923689785266 1.72616169097541
3.72274252565813 2.01818615415362 4.06425742267715
1.14780363132950 3.18736426344184 0.258219168288248
3.48561678244633 4.48285727467296 4.63324923158582
5.34132332061059 3.63369363863109 2.86682665124617
2.82585113804566 3.73459909364293 2.24721034767703
2.53340952835258 1.00803068650965 6.37366972998488
0.169907841744521 1.74583770534449 5.63874011775814
0.527380484882124 0.840420370896869 8.11605793460968
4.44583633647735 2.66906573316976 10.6278974943329
1.56380460281761 3.12616952163330 7.35024113319854
3.61860091387382 4.79111639624451 11.7994794949956
4.06321590975865 4.90875544804562 9.17935116031277
1.95884622642239 3.63131425497454 10.0155901516775
3.04962071696193 2.25106545268032 12.6195911351922
0.457926545545055 1.08277853926830 12.7901189074445
1.00385032102582 5.64826060968461 1.49546786892024
3.68152457518152 6.97600701074930 3.72886764093497
0.959686849319562 8.14404509119176 0.732911960791500
3.74058972819086 9.32930277009720 4.90646208687413
4.05251542480706 9.07785815492910 2.33981352310609
1.57818097630177 8.54087599820753 3.15586487518203
3.20511514325898 6.50443555233540 6.37269835447112
0.637851749816448 6.51438500791031 5.69958908263203
1.43532499807914 5.56936083536212 8.15701650458456
2.89845315509955 7.09424031589507 10.9501061102937
1.11910305594412 8.11048561616614 7.47970512930649
3.74785069353446 0.252308490214506 10.9949043159959
4.75148875735950 9.01696125132017 8.96932075299818
1.99029352883695 9.01473615741600 9.65606691804488
2.67138590312928 6.51755084957444 13.6155860237052
9.98046143504183 6.62298468859121 13.1284741196773
5.93556219117342 1.08332228160065 1.57059786901186
8.20939933708489 2.71755777969163 3.94418969844668
6.00634822619428 3.40122916476947 0.276969201757112
9.19610340461168 4.95600977978136 4.83331493280176
0.169722977564433 3.49645329995986 2.65623640164284
7.61444211547076 4.50613301896473 2.03358556380056
7.53042765011246 2.26620830808091 6.39326874039401
5.14825448006612 1.41861016794334 6.06415725374839
6.41126087654796 1.18950211111259 8.42932018640098
8.30938601235924 2.19808852735412 11.3169861300454
5.53799215956908 3.58788254733355 7.39068337198947
8.63629867178834 4.65606527030074 11.9116528052949
9.51227995557491 4.65027836237346 9.00579365304254
6.80755800484872 4.16191896944690 9.61612972171297
7.90088813449743 1.56384407737215 13.8511689300951
5.47945648707707 1.25007132651693 12.9034538060425
5.49304723162499 5.80287173484995 1.02485530735040
8.69064753165471 7.40377979855883 4.06642993264030
5.99465286052550 8.47597133757539 0.626348827230221
8.45925448884170 10.1233143702598 4.80890619868996
8.98297789917245 9.16795177071599 2.24894784408907
6.48616380380677 8.93232720110172 3.32154122390247
8.03709467911427 6.55628519865605 6.54392910457821
5.56656072550720 6.12742349826548 5.39785599862963
5.98408582287441 6.16172865033911 8.00424818827497
8.42115494473795 7.12607250387936 11.1016987273520
6.27126270051000 8.42390880123843 6.06962284705155
8.79280176057055 9.63288815082359 12.1245355736782
9.28989573066304 9.01720137315784 9.41442766862565
6.84906247015016 9.43749053396268 10.4687018195591
7.49156234683290 6.57479837045804 13.4794744955951
5.06085933723102 6.97135311961502 12.6123577934984
7.13092438618999 8.50156267865148 8.29991552637300
6.04164151860657 8.73419920880475 5.08245936714789
8.74221724097378 2.31160475593872 1.53447807503541
9.97319329438779 4.79779067217011 4.30224159173141
3.13169146499974 1.22887513302318 8.69376046398212
2.17272809502042 7.79973334046511 10.7175280174223
0.398676193153093 1.20812123220516 2.45241158402929
2.27420386559305 0.651105218422461 0.208974112348161
6.36153890799673 3.43662874390153 11.8806805426920
8.86892789267975 3.95325611272727 8.61747468688170
==================================================
Total energy (eV)
--------------------------------------------------
-777.226992985186
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.800235563617458 -2.294590402079894E-002 -1.28329698017692
2.42643754692229 0.330004608912341 -2.66464427121759
-1.76067853286035 1.01262624704748 1.49530638531466
1.31623632876734 1.05255927328979 0.678114788933924
-2.75643839075572 1.75215057043731 -2.58586299455226
2.16281321981527 0.924933018573862 -0.972665838655784
-2.17899754893654 0.584221492193727 -0.491963593699336
0.171231036044258 2.10416122783796 -0.143834813480615
0.697636929661925 -1.71666860787125 9.796003599359562E-002
-0.619961229350726 0.112716906104588 -0.407159520056597
2.44181034205873 3.25136902462529 1.05137362997652
-0.573016165088362 -0.703140825192563 0.249404253061722
0.597434881966641 -0.518314592019868 -0.904229620949630
2.15112949439016 0.955494383142847 -0.921782384450248
-1.32748265938520 0.891436529250470 -0.777206123537396
2.86670436589808 -1.19228809654928 0.352453725814406
-0.165215078787641 -0.319976043155499 -0.895525973025838
-1.13790637126401 3.25136580110813 1.12615742019715
-0.183150462248041 0.784965840592309 0.428902496676492
1.45304595767571 2.31325671741418 1.59480635043290
-1.43419827349437 -0.946177917378163 -0.591141087818089
-4.808361209656136E-003 1.47404637056737 -1.18106212789529
-0.234849826980476 1.70660774442557 0.437501362504451
-0.384991559571757 -1.29126754374351 -0.990560131173091
0.441374534988243 0.668999968738468 1.93397564425979
0.931635268442696 -0.453679319966878 1.41602126606839
-9.557583608827497E-002 -0.341608185648738 -2.29045155426245
-0.679723791046787 -1.01192616075142 1.83225242401203
2.05536197676805 2.16350767321235 2.62572186277580
0.746598284787145 -1.66648152937227 -2.93882823850565
-0.469045294044244 1.23435739642581 -1.24318861304640
-1.69176062690948 -1.51339223567626 0.251260750391465
0.200871628041149 -1.20874673577314 -0.585276603305902
-1.05158323977782 -2.97385727438617 1.40187602505112
0.467959217883043 -1.262296708376745E-002 -0.479142943148701
0.500985372454222 1.27714005414054 0.636148556237376
-0.140001626878706 1.02402526075954 -0.748591526866046
-1.28663630652854 0.144744353137899 -1.56635775932860
0.692264995508127 -1.02410249642603 0.181742315342150
-0.373175728660183 -1.04397891028621 0.539145625823442
-0.574060465671059 -3.45346167019767 1.85106622547846
0.857489327179741 -1.76354892152785 0.419983398611003
-6.155111784346962E-002 1.19512888606281 1.50550130136522
-4.635203284625744E-002 0.270659894954626 0.537946175053064
1.49044928960946 -1.46879282760454 0.564471297349568
-0.314604157267097 -0.251723122253657 -0.202391133538076
-3.21605527656450 0.346710258381154 1.79409549732988
-0.684359368060894 0.440265448769325 -0.308556250309203
0.719287124694099 -1.22459253356716 -0.145569472231640
-0.243564122041629 -0.454497188438114 0.895954503315320
0.158488558809117 0.118358388828789 -2.12279832032498
-0.729565526697206 0.622299356813419 -0.222753165565646
0.622707403170313 1.00835402907419 -1.07165078330942
1.32863972385043 -0.198154280752050 1.73835394154512
-1.65065206627275 0.454636312791694 0.690317320566851
-0.242336452835094 -0.436365020969181 -0.117855432176188
0.723371533811456 1.00853490112016 -0.111007638259388
-1.50858400621854 1.10745317011919 -0.180767655079027
0.184797324896514 0.766030102526328 0.278600033608933
-7.781843619597105E-003 -0.578776856608183 0.609574930204468
-3.07227731493808 0.981173684018795 3.566072668464263E-002
-1.340464761004972E-002 0.480626717916212 0.401155650333457
-1.11524723094263 6.796944548852196E-002 0.418717304268685
1.83520531291775 0.344566936212148 0.254907216067253
-0.466272469491165 -1.71577732985842 0.832629462308265
-0.129918211638089 -1.24925088801509 0.373152357286433
-0.188720038240503 -0.143033549368857 0.249105992299640
-0.928336598614115 2.922113879100240E-002 0.828367642873780
0.452258453560339 -0.175428137699921 -0.461972902039673
0.159592341511950 0.133370760144055 3.826076195448766E-002
3.86974914606093 -0.751725308202567 -2.27502416309466
-0.623085777214718 -0.722147256732429 0.356325328624232
-0.309749415331999 -1.11904655003532 0.526276025465816
-9.864895599355671E-002 0.838731114333279 -0.767654793889229
-0.112672133147857 -0.123017466674239 0.252885512715899
-0.370474694689537 1.74505182882333 0.380753953197429
-8.346157274319603E-003 -2.50650419613150 -0.944537757419388
1.21301881151315 -0.325190423309952 1.55045645042356
0.827880996038966 -0.748202844053766 -0.808631947601614
-1.55430640862361 -0.478367939386593 -1.91558736522807
2.203557613830280E-002 -0.117038614011111 0.703872949824445
-1.46403106671435 2.96249748247571 -1.20361864248385
-0.114660821514867 0.138257254438680 1.37341450651914
-9.195763549964904E-002 -2.29963948951441 -1.34472021554429
-2.56838482301160 -0.220191689954281 0.863447304447141
2.05238205639142 9.605890576748595E-002 0.428573451134666
-0.131946999619054 -0.115505651970718 -0.579698955968232
-1.79086981214464 -2.50748182495415 -2.68059057248019
8.613172647225203E-002 0.363917098029709 -0.962486639740081
-0.143633190160013 2.97579476339228 -0.975456039837212
-0.321708505926059 0.436195500659213 -1.12108089355497
0.414111120625382 -0.945829483076987 1.019295746483806E-002
1.07563938546592 0.505557879752902 0.378323092924689
2.19355670248628 -1.00603534175327 1.84349864555146
-1.70382504491886 0.307978549245056 1.74657886106668
-2.81983605380591 -0.869310668730166 -1.78482049889957
0.152914644398096 -4.993769726532991E-002 -0.617480347492162
0.220934502045433 -1.35839914821167 2.70937461367822
-0.151708650181706 -1.12296912495114 -0.920585602550586
0.802140248323768 -0.598037126963846 -0.772324897169704
7.560597216436801E-002 -8.034806174059680E-002 -1.690948594036676E-002
1.91748162007200 -1.46833608442924 0.728941574643306
-0.184379043342680 0.477534112348585 0.678376517865062
0.982124103603969 -0.602120417750638 0.885631762347983
-0.544690104844793 0.513225841470318 0.499600637467488
1.30339737740614 1.46889350131703 0.729027517050580
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-30.5259640798184 -35.8534355145863 -3.40269799022508
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.269832192874769 14.6515903735471 -10.0687161555080
**************************************************
Configuration num. 88
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.183075646910963
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.99706611222694 0.405753670089002 1.250867037890802E-002
-4.351555581530610E-013 9.90028041212769 0.111186313107433
-2.004918562612112E-014 2.880193537982356E-014 13.9490845079465
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.70393149714760 1.72387330084580 13.5598480619696
3.70640278993353 1.06478000387044 5.41859547561125
1.26998108564650 4.01227564608138 1.61815723304254
3.84644940943977 3.43718298481973 3.48116012482969
1.10729673426114 1.71226275162077 6.95217319460172
4.15273814513399 1.59527068439771 11.8067017087036
1.02083769889524 4.18874244308894 8.65634693943147
3.52532246210171 3.92824270541439 10.3417156401393
1.15640531894553 6.67377423582045 0.171666497230864
3.98474002985721 6.04675860944383 5.04931869481860
0.517522786737733 8.98323018124995 2.07620241234979
3.19180617484860 8.54824425223020 3.58880374701802
1.66538395502646 6.69435229439655 7.01093399854374
3.43856855685757 6.27455947764117 12.2055295114412
0.653091033018325 9.05094771418873 8.69010108606415
3.47140121579732 9.83803311929948 9.56778767305927
6.28642869515829 1.78650355426108 5.458173169149504E-002
8.58278886744352 1.74887534238644 5.22616564920497
6.10122406112824 4.41460266231725 1.62435275094919
8.58517289023052 3.35328728605500 2.50975165931369
6.13529335635649 2.06287151212210 7.08435531514526
8.90793871172219 1.31096382684175 12.5960234874124
5.52894241232213 4.74053367273056 8.61654257843928
7.63807256316140 3.73664308045564 11.0975857831715
5.87986759380461 6.97997965951023 13.9177072989170
9.09992798885250 6.52279429450612 5.41407644486445
5.64901998254067 9.40677915272106 1.99627793547476
8.16574572150174 8.89438138738642 3.63571127247177
6.40046191039372 6.75399259404619 6.49632416715982
8.61524696251921 6.25471126901013 12.4591002294607
6.24069243089448 9.35660245788075 8.91262032353272
8.40110875309401 8.83840219301137 10.8726615734680
0.637961058685534 0.606846107521103 1.76382901119926
3.67708461179574 1.91869827907542 4.05332272120636
1.16213607942325 3.17425096835441 0.250043969252671
3.50788978798366 4.59225328361646 4.54523205739147
5.34646574176441 3.69441676039980 2.87982247294539
2.78537934296800 3.82539096731899 2.25640300949427
2.42531085489337 1.02429485790159 6.42677390906516
5.900966560113373E-002 1.78084838889439 5.69768420905107
0.562533989445909 0.777696077928228 8.26837377373234
4.46995007840730 2.58618754622936 10.5402407156363
1.61883975838852 3.21845002239459 7.37422716264365
3.65476312401869 4.70972856304833 11.7824074367884
4.03663319048064 4.87975624007747 9.15934865174371
1.91594657783673 3.70981730998450 9.93504865410807
2.88260282822975 2.25130469569209 12.5588438088906
0.441878693280619 1.08763162897684 12.7518270027441
0.963821537556663 5.56215459250112 1.45988751907144
3.81654306126277 7.05138987840590 3.75913924591393
0.896921103061519 8.21814593211976 0.642994945658392
3.62947887722306 9.41830012372195 4.85034454393031
4.10936083088346 9.21107318846656 2.36853687593696
1.57434891892087 8.60416749221203 3.37295601580292
3.19225456694178 6.49934618184990 6.44017191397830
0.561269945671290 6.48271363350964 5.84625544780912
1.48236301217616 5.66787167789175 8.19950399663464
2.91638491593267 6.98467033856112 10.9392713877615
1.04778960233334 8.20690570449871 7.44056377194465
3.74766120841886 0.237773109715232 10.9756116181898
4.63423850434404 8.98580150290448 8.93829742669054
2.10343130793349 9.00108213010616 9.57899602613629
2.68794356930586 6.43010467448019 13.5991021272836
7.336207792060763E-002 6.29513734032800 13.0709008600309
5.96145014174983 1.06266505654739 1.44442124709133
8.20433501117832 2.75805494271425 3.96754543498972
5.88086377552745 3.31202033912946 0.393662197956231
9.17873102684643 5.02453372781225 4.90319676488407
0.148376070708847 3.46757826738650 2.59433515030691
7.62121517177181 4.60361663104663 2.08967876246205
7.59487762807224 2.34298460180320 6.33395328041597
5.09032143490773 1.31441944238416 6.11647135796272
6.41907336818684 1.04025507184921 8.33172282259000
8.32512818474521 2.23601880798490 11.3281435940372
5.58221674593956 3.55820878665198 7.46818994684188
8.67696217577518 4.73358483859397 12.0125238147581
9.46425178458739 4.50601915610388 9.07491608034148
6.77889528285313 4.14819552403914 9.74225535071056
7.89577046921573 1.66352392801752 13.7693266892109
5.36113733030544 1.31095107737357 12.8310225987378
5.53815252840066 5.79654560164203 1.07819699340531
8.71003861207513 7.48093266739985 4.12950860739822
5.87476757721691 8.46371081009431 0.630670035740043
8.51265355574804 10.0394036209288 4.83514674051639
8.89919753551682 9.06352557931276 2.24647975421027
6.56536151007903 8.99546323956022 3.33059229327487
7.96447016116115 6.52581005243804 6.55824374433925
5.57885830703627 5.83838582641347 5.31847346699965
5.87330506294236 6.16810394626012 7.98151544657158
8.33946707423928 7.25129455540165 11.1472358815190
6.26678158679917 8.33947710828267 6.07786155534361
8.79571248050167 9.55271361587643 12.3084927663967
9.33814820770392 8.91427371556759 9.34515559236328
6.90001455072989 9.37325983158718 10.4992423618412
7.36998396518509 6.64156683151986 13.5653369294857
4.88964328973872 6.99221020921534 12.6414238701560
6.98826493907712 8.56882995539377 8.00767587839032
5.65900560445457 8.75023198689545 5.47616364398290
8.46831516040713 2.28202356234110 1.49932338246630
9.83581454540185 4.44558449630775 4.38980190644527
3.49491875337704 1.42889240519795 8.81917254735602
2.39128851137081 7.88375661449445 10.6418873502370
9.98899107833522 1.73606683476591 1.95693557939727
2.41867194451434 0.952254035609008 0.633848190436802
6.45711747923225 3.95148233527092 11.9284559302468
8.79199875225022 4.01578439983022 8.54053935010409
==================================================
Total energy (eV)
--------------------------------------------------
-776.351342732767
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.600436859794934 1.79888447566062 0.930196783221154
-1.91288277591997 -2.68266000997541 -1.45934326840672
2.70246943539084 -2.294136221524296E-002 -5.901140650241375E-002
-0.511079456068328 1.09198337413162 -2.11442843402673
-0.987826445258011 0.130772086147194 1.26859673056874
-0.356481404568030 -0.773012638511720 -0.923857688298149
2.33711158518219 -1.10232285919861 -0.859931195006128
-1.99784090801483 -3.888721694916814E-002 1.91910300899089
1.23082451936403 -1.06256100960846 2.75353140837478
-5.945119225172797E-003 -0.451966463302468 -0.406062803725833
0.356243300572524 -3.37739586841467 5.800785595547504E-003
0.994640624679464 0.463618222455542 -1.21530897860647
-1.25186539289274 1.55770444790304 -1.02923139916496
2.89042718215607 -0.169196064199123 0.816772773332696
2.41545639147385 2.53198703272027 0.658677632057731
-0.808846007978488 3.49961551159275 -1.21330020734022
0.255399011044533 1.63780454257705 1.44239569362394
-0.378669026165862 -0.112843914996687 -2.47118524896374
-1.46377045140599 -1.29182809181007 -0.944259026730248
-0.147134032221630 0.411944517738552 1.05503124960822
1.40434932592247 0.477198153864271 0.726991699414715
-2.20670516901678 -1.45976522036037 -3.12422858842439
3.11701452773767 -1.63214165443589 6.672036713999230E-002
-0.932784219088001 0.284419730204832 1.66744247191499
-1.30401426156800 -6.461000744628624E-002 0.769050693381054
-9.575710999668158E-002 -0.694600689950644 -2.19943612804608
0.781270940014913 -0.868768999840869 -1.06864455242335
-1.11201319223506 0.805898917448067 2.48361274965685
-2.03103487622420 -0.705235749351837 -0.552951330835787
-1.13174646054151 2.83919050218206 0.910444502989090
0.280609258976304 1.52419469701836 1.89758905289244
-0.173766759689166 -9.672076019125118E-002 -0.973222297726005
-1.128593888768892E-003 3.49975787034753 -8.278820476992857E-002
-0.443612478978811 1.53455848244996 -0.305692896654870
-0.101404768037566 -1.01810450185853 -0.787571393584146
-0.584061151446750 -0.302917011732006 1.27303144258173
-0.654781908158096 5.310495946256452E-002 0.546408012808250
-0.285145406773663 -0.999692946251773 0.271177484982282
2.21081208275477 -0.483101217517436 -1.21315135925006
0.777371785778658 -0.440709497690786 0.716190567679048
-0.135908720113935 0.786690562610371 -1.63292979762182
-0.263058693115375 1.21263683740161 -2.165916403580769E-003
-2.01595746552560 0.195961486659678 1.10510280981091
-3.083531163335506E-002 6.433142335958489E-002 -0.240976189617774
0.749671704479446 -4.198356655794565E-003 -0.117810726591112
0.742463687299385 -6.490835085603665E-002 0.639805193573366
-0.164626364634824 -0.685281268476095 -0.391235921451602
2.30731665267098 0.482399631216621 0.693023045911409
8.395477756799929E-002 2.62987103234239 -1.41667968363681
-0.755408040655401 -4.056458105554418E-002 0.803936998557468
0.571476004323209 4.592969046011949E-002 1.30763894703097
0.503384405429505 1.17079733273344 2.24796544634026
-1.72619063778510 -0.231670583034085 0.359972778377820
-0.876972505213652 -0.104044247182023 -1.69899650914716
-0.188768199060584 0.506702836947239 -0.740356855773898
1.96685752077361 0.253088469060710 0.399712837309768
-0.480001271864730 -0.139279334825292 1.09865632585969
-2.68663403418245 3.08707147041765 -2.50373863596742
1.64919615853685 -1.91835255095650 -1.81069097282654
0.640692415258559 0.315012357377068 3.17812986957290
2.15332239603198 -1.25230722879643 -0.961414804928005
-2.14373662155494 -0.654965031224347 0.188830825012477
-2.07766561437582 0.254005985087392 1.20395957877119
-2.12775581578532 -0.802123935189035 -1.97143349318453
-0.186862505948033 -1.94230819867968 1.12073734817711
0.201387427734336 -1.18316263422396 -0.269308813005043
0.705343600512898 1.10681048998680 0.133464254109185
0.534791047755631 -2.16248010839844 -0.831302443212423
-1.40814846142603 -1.07033818797792 1.49209113867659
1.23395165563366 -0.269699829746111 9.641206950753886E-002
-1.78349998473483 -0.897136697469374 1.44739822695128
0.707735984806697 5.207981583178582E-002 0.346357936935090
-0.233019893672830 0.253717825346453 -0.222824908551972
8.549711774609636E-002 0.440341053444827 -0.788461942127994
-2.101180576251882E-002 -0.534222533295542 0.234306809896929
-0.211431918163339 -1.01196408906942 -1.40856661841978
-1.10767324522629 -0.716541953858034 -0.371438479644665
-0.248964016106452 0.901420557720127 -1.79847493907257
-0.337464335526201 -0.535740714144759 0.172059954154346
-0.592766121192551 -0.838729548345899 -1.70911940467617
-0.958422212221935 1.09089252527432 3.219979513099725E-002
-0.338557802623624 -0.656231494330966 1.17800458725777
8.654524652562121E-002 0.871410254957204 1.38700575139269
-8.532899354456376E-003 1.08002396174673 -0.111441789244770
1.77724935741947 0.731526641416416 -0.975049564355166
-0.593298600295942 0.193549621737993 -0.926844996955997
1.06810899191386 -0.125227795667332 0.406911385575470
0.862176583647039 1.35322480263668 1.62179643687895
0.602250247708040 1.14442988706498 -1.00461924060041
0.496931566357544 -1.05311322067476 0.559419296609857
0.526570134272185 -0.867311144140552 1.16422122067801
0.217252880327343 1.41902037206018 -1.03226115327658
-2.31585159610995 -0.258453419862039 3.74703135441382
-0.397592181687108 -0.228729925616964 -1.89070738059380
4.08306494883578 -1.13835459903838 -2.27611125566617
-3.332076534693357E-002 -0.695772673225669 -0.279493940685990
0.592532128396211 -0.635056024883424 7.086106936949649E-002
-1.07941846298329 0.183539608385543 -0.868592706149099
0.390629927298070 0.268797731535905 0.490297019212586
-1.00949342274108 1.69750047054954 1.01923797237239
-0.498167665334381 -2.08947739452291 0.223617386424320
1.48785461237575 -2.32758715070625 0.628965557167334
0.196897097769778 -0.741157059429950 -0.139075042499509
0.103000466481726 -0.227352852801619 -0.533978149199430
-0.244501876231893 -0.536185042740615 0.679515053536296
0.490029781533167 0.560715298529692 0.240584563119511
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-13.4778261188422 -33.6993843746590 -16.9448119610913
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.25773355197802 0.705959674585334 -15.2951004271238
**************************************************
Configuration num. 89
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.183075646910963
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.98962282558339 0.404278854153884 1.599529124653389E-002
-4.245113829527657E-013 9.89149218939447 0.131225755876143
-2.028031700374723E-014 2.812541040093087E-014 13.9521256474182
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.77191515354303 1.76683385361450 13.6120799218982
3.70009843658255 1.09674326180943 5.34366279090068
1.31301678240219 4.04065907508132 1.64058850900787
3.83097925299111 3.54338284606394 3.46704197460667
1.04745826558693 1.75511315990721 7.01955218006229
4.09590691256857 1.58474093513153 11.7448000117374
0.998515403897100 4.18286818074596 8.61232281526044
3.41909193632771 3.98610330290820 10.4377265060210
1.12033731425278 6.71875701550471 0.142574217368378
3.99876103533560 6.07500465936583 5.08401289510984
0.596628364363999 8.94424134870111 2.06448496656636
3.17824270165410 8.60825987866324 3.56145710300730
1.64282159812491 6.73270882858000 7.04290145191482
3.46564122175891 6.25052546868209 12.2336703977427
0.654138909982413 9.12781924165522 8.71276091022877
3.48001480702142 9.80952436423987 9.57953812522832
6.33996019251882 1.78894984238062 4.919294988046435E-002
8.54501548509713 1.78430289387703 5.19102895711869
6.01413021598890 4.37330994558893 1.57227567125277
8.49896929981901 3.37462831009197 2.59246226413403
6.18033001060500 2.02469033423232 7.11837783041560
8.87919595965131 1.30962605474992 12.4516160651883
5.65621734787945 4.67377598985776 8.58689922524260
7.49714222277475 3.78372816610866 11.2839836171393
5.84675201464675 7.08006528383061 13.9647933992191
9.08346423761800 6.47584951380937 5.37818953361139
5.61268386340611 9.37553895288826 2.03823350426095
8.09667789777380 8.99472811293254 3.82218261654621
6.34492728231090 6.69423953540979 6.52331465070556
8.57008136157503 6.32861262122530 12.5452477525217
6.29048388155228 9.34633314948125 8.94746551763032
8.35492429880228 8.83145171861814 10.9543910514586
0.740692984312515 0.743176485280504 1.65373379662606
3.61089390517378 2.08004055518701 4.07173046011125
1.15206051104688 3.16488152447991 0.257659963337427
3.39976896454019 4.58998165891925 4.62049308320662
5.31803294982777 3.65355627956626 2.89505702046249
2.66010435895497 3.77658443878923 2.31173748569864
2.45655544780515 1.05978619666751 6.43629715972030
9.96476328348104 2.13401059006426 5.78243976443636
0.572694019722196 0.883256414703052 8.33687556508745
4.43084725553247 2.65030558108146 10.5472449778901
1.47381120999545 3.29725622640381 7.39092940847575
3.69910795501344 4.69380049800261 11.9098147198014
4.13419759802473 4.90217769076140 9.12948532480194
1.87896236439528 3.81314135631459 9.91248320365352
2.81959203340801 2.20290613543510 12.4568729357749
0.511655520176239 1.15437020728643 12.7431597408207
0.945135217508026 5.63803988669698 1.27154897904911
3.74260075086624 7.05672097881683 3.82403803156362
0.982959709802721 8.24024712641222 0.668992621649065
3.60349915084466 9.45588466517822 4.91700121523272
4.04039527425781 9.28034559971186 2.35848052914068
1.50893257568519 8.57832245631819 3.36951878396251
3.22701956900783 6.48139465345150 6.52818757317935
0.658033124980612 6.39423826896169 5.84670177108434
1.52057681312754 5.62903997253512 8.17799828689182
2.89108481194681 6.95108245366678 10.9013872733286
1.09207317127323 8.21563627926217 7.32861726847908
3.68118220019872 10.0191320755691 11.2529638890588
4.70759306514228 8.89270512728947 8.97437364055132
2.10054655123766 8.97119179001013 9.54067052965835
2.55401368713359 6.39313818633825 13.5663674978237
9.98289771686937 6.71828197006060 13.1041554728241
6.01337128690206 0.939118478323967 1.40774044069625
8.19567240488643 2.72240910616390 3.93983545266200
6.02899225108377 3.28536593395963 0.440890379738084
9.22367779046653 4.94067292913566 4.99244045920315
0.120173210565000 3.48688404052767 2.66264390412148
7.54069759326123 4.63012727966767 2.11005292368917
7.55203878911593 2.19819155076642 6.35335788178703
5.23961687185456 1.21716829630388 6.08357213382290
6.40882765346011 0.939910651363587 8.23056143233508
8.38871817233402 2.32063556615299 11.2524461067514
5.67836792848614 3.46584333170777 7.49144461092193
8.57007819658238 4.76614917418784 11.9841316872052
9.50548121748079 4.32020870508958 9.10065581496135
6.80267030215822 4.29196983979898 9.68724611096675
7.92198851159664 1.49244706715369 13.7348211069095
5.39921190243492 1.31443275930082 12.7280095619869
5.46488322419093 5.89568941720512 1.01664596301418
8.60628868740677 7.55434348087315 4.22672018737782
5.75050533207914 8.51338988495309 0.679591334572418
8.56040389927416 10.1368557060521 4.79500084209465
8.93612254871967 9.06569667512257 2.36288022519744
6.54538758132348 9.05334479823971 3.35535199145374
8.00056303407957 6.52512979950984 6.56665998957131
5.60109501954637 5.89731457755106 5.37733302816816
5.90109464376299 6.20730226841798 7.98399874998404
8.29881516521873 7.22227787792598 11.2719284483626
6.21160431503548 8.31366201751478 6.09407217266648
8.82699311529437 9.59018323058401 12.2362577282919
9.25365590930684 8.98620804789621 9.53473545485821
6.93569560173850 9.36082518392025 10.4509286161964
7.38793864705492 6.73338483989300 13.5168053422379
4.88387540710748 6.93534073937956 12.6614121225625
7.09803385066032 8.28816609853439 8.22818058232073
5.25338900674106 8.60184440658479 5.94708091128821
8.66122325934457 2.42625747312200 1.41189081217318
9.84286461728302 4.70919696315422 4.26134760999972
3.32721808451138 1.04954830160229 8.70576546739607
2.44265915774156 7.61015635034706 10.4243239385093
0.304178866489159 1.31931170311013 2.25512375682863
2.84202071182136 1.10653348469420 0.487826377667194
6.33610796742182 3.54867865367886 12.0562354077753
8.64890339249673 4.61176329068460 8.62446893412673
==================================================
Total energy (eV)
--------------------------------------------------
-777.122908767731
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.725259293150478 4.357298815137528E-002 0.438006486385355
0.944668337600843 -0.799260830778708 1.81406297650831
-4.11537626734764 1.11758820301769 -2.25562109491980
-2.17396139703722 0.543439519372464 -0.226513557267691
1.14789711369860 -6.856848249451176E-002 -1.47648344800539
1.08426645079985 -1.20491670417256 0.266146198367830
1.17154020753896 1.09993108482303 1.06579306165308
1.27195899182274 1.17713836192379 -1.80510633713594
-0.203702031279617 3.614647618665945E-002 0.641152505665277
-1.60858055222839 -1.34429844239763 1.13128251533222
-2.95845668040936 1.97853592147690 0.114373305702207
2.481409715252597E-002 -0.444320494527510 1.28257777670291
1.15778390957292 -0.869635722603861 -1.18910344147779
0.130566783463619 2.07720507532164 -0.540787818591859
0.251201935370779 -1.00729181665157 0.285846344906567
1.03500211618754 -2.05833447241548 2.75583775925321
-0.560765626728691 -2.54854336601621 -0.469334330726024
-0.442592380028984 -0.154995293850552 -2.539318571075183E-002
0.285498343395062 3.21288615584846 1.03698295285242
2.23505156149463 1.69101693469118 -4.28309287963521
-0.316864359971412 -1.05264727398769 -1.33597137930037
2.20738981173162 0.525039768521028 -0.289844863249144
-0.624307737675978 1.08831413189963 1.06026248491835
0.648735259274036 -0.972671510483650 -2.95498982485113
0.759965755578258 -1.24646755199704 -1.78201290358781
1.61317278205655 1.39793552959120 0.111210987669824
0.985464457511709 -0.117401744214314 2.448923992949631E-002
0.382195756387539 -0.897195017748577 -3.15163287223056
2.61229000876652 2.41698575756265 0.795712024497031
-0.552417335577367 -1.06803224818920 -0.919856460117779
0.710668938527779 -1.94972115013721 -0.146367275291957
2.700475517997980E-002 -2.32368529153325 -2.69437885701268
1.07827719181153 -2.90767931979980 -1.00055083775855
-0.217170231099739 -0.702317293382558 0.354402211840261
0.390274662691322 0.568201206810506 0.692861232628309
0.894986379156760 1.13085423198707 0.603275598315831
-7.098593136677912E-002 1.06320180009524 -0.935590593564660
3.92731853930379 -0.500382930390312 1.55643308226991
-2.274631014232998E-002 1.05630222336403 -0.313263731478153
2.38263945747593 4.843840324653159E-002 1.18843653279379
-0.395156705423699 -0.746884994651582 -0.967616125702336
-0.729714850651782 0.299152048167936 -0.329090007689908
-0.314906922253218 -2.47934359796290 -1.62390802167908
-0.409326436545076 -0.656772898172028 -1.09866557229297
-0.353753056413554 -1.84069874957347 2.16511753945027
1.27346190579792 -0.647154936590668 1.79738843808555
-4.378645174460243E-002 0.789679144017438 -0.527007439141480
-1.09552596214637 -0.516161510522466 0.211943376095400
0.151769473779898 -2.76414629484179 3.31751746105754
-0.577301739686062 1.37496021710997 -0.301599011710973
0.372328640967012 0.283036504352573 0.195509467510064
-9.183693999967257E-002 -0.669418049019358 -0.552146878704473
-1.35165443482753 -0.354183233705170 0.507570766922063
1.85765696710729 -0.115507706845044 -0.267494685698113
2.658418851632744E-002 0.788457945342509 -1.48652797034638
-1.75805735630963 -0.449395712473180 -1.82998814372387
-0.793674573249600 1.22476298267790 1.02810872926756
1.44319609080161 -2.98211103560799 2.06928477648388
-0.871352466927487 2.39580843845038 2.52441444458851
0.414271416973043 0.388348427347282 -1.57812404989408
-0.167048206158664 0.532348087090157 0.260323191039996
-1.95374624157579 -0.601758295321920 -0.102546229964003
1.70874357552193 0.233617990349504 -1.16191707963260
-0.114208934967871 0.150529892168158 -1.08967838747946
-2.011707579575293E-002 1.40959230807479 -0.240905967538921
-1.16452100864010 -1.37352189710187 1.92787816486684
-0.486716028087618 0.779111432087673 -1.22327406637250
-0.295054198828358 -0.914076869707930 -0.936825786914393
-0.227957254297461 0.473796956264732 0.264284873745061
0.198517652590437 -0.341956569328179 0.343092343794806
0.733342756537190 0.148795701613493 -0.126034676772921
-3.54994780844010 6.941203162530876E-002 -1.79745009313972
0.392459207966612 5.255868994826749E-002 1.81618090274847
-0.876257968343288 0.564171796500542 -0.197714707345359
-0.670856214793361 1.39172232206186 0.362201981640148
-0.274648631865786 1.08802990394481 0.565341217163221
-3.22193486327250 0.600263567284176 -0.735219085297310
1.52383147624955 -0.499764438894813 2.20801420387365
-0.697709575293995 0.289588285101621 -0.170519866551423
0.124946380232907 0.532392904134857 0.402448740490665
-0.240534196054188 -3.43935034661682 2.35288806009434
0.350782527169459 -2.14610295140698 1.64043542447479
0.461025827569696 -0.158278999490325 0.201327838906082
6.044201445101677E-002 1.25929061414101 1.41960809875021
1.79783870628394 0.967260684121143 0.156338357255482
-1.06570763279342 -0.114289493507039 -0.555628409384724
-0.916120560300701 -0.223309692660348 0.333250925882764
-1.25510651720135 -1.08265312126888 -1.34572392956124
6.357376812951110E-002 -1.34195007626006 0.318715204330192
-9.665482405905196E-003 1.83279561847047 -2.26384998269886
-1.74169905998656 -0.458394462803130 0.353862626094340
0.683450554636187 1.50008033527420 0.985673925727014
2.73162002276797 0.857197041473409 -0.605589269178861
-1.26207817252293 0.489734050610394 0.316639491745646
-1.02063977116446 8.776705992888195E-002 1.39481547399876
0.438983211936827 0.294528602671021 1.579824528815730E-002
-0.420345062188297 0.949887919188827 0.487769303604090
1.36573274483512 -0.116038550161411 8.911204517959894E-003
-0.569907694410613 0.447201756634022 1.08701184107565
2.745164029662219E-002 -0.118306773280253 0.135799346775033
-0.135616858503086 2.22687878650626 -1.10345355852560
-1.20964519398683 1.96871699233006 -0.938146800379313
-0.755694514683566 1.03048248091044 1.08540245749296
-0.846943963857646 -0.240772978190803 7.457841333168552E-003
-0.785185012155632 0.139449078346725 0.482643213864722
1.74962636328322 -0.530444059368115 1.00971509864915
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-34.2218982764296 -2.69430658838916 2.45172363244615
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.07030262296538 5.19594432261731 -11.2039428497242
**************************************************
Configuration num. 90
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.173139172575289
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.98220970819034 0.404608553528681 1.462199261783835E-002
-4.221211445737721E-013 9.88265393629591 0.163278258769745
-2.016267762643087E-014 2.795559017809850E-014 13.9543516611285
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.77807377792498 1.79266333137246 13.6570953102105
3.65528031383473 1.10613470241375 5.29578727447860
1.12487038475303 4.11535217074405 1.60882214474872
3.75992371373788 3.66453247246570 3.50735562862985
1.18600408101732 1.69605394505641 6.98522483464186
4.14711027856377 1.49150423490882 11.7279848063925
1.05516325322105 4.14447046257105 8.63467017951625
3.43981663628487 4.03518219583746 10.4255734042472
1.10179222773038 6.68273531769457 0.162493800936731
3.85703493801542 6.03641650983241 5.17832040598566
0.622011198262549 9.00166499286047 2.06981584043286
3.16426088693104 8.65522850693967 3.60403630001725
1.60223599714172 6.78228918580039 7.04317346587235
3.50544997365820 6.39025684120186 12.2680768206618
0.651230080036982 9.15151392666472 8.74453638044591
3.50838448971118 9.83633419896093 9.61757744381350
6.34799437173561 1.74018360975624 3.774602963421899E-002
8.63084526573457 1.85472479902368 5.22624377962599
5.98783387786838 4.41076871151781 1.58006760408344
8.52779298166026 3.41155715244627 2.50905154210652
6.21631653489706 1.88437195448480 7.12125405936878
8.91433148047434 1.40361592181517 12.3521971613237
5.74686289607352 4.68475998279853 8.67832832211513
7.47085149881683 3.69769360303036 11.2380738176216
5.85690643137341 6.98754272064028 13.9720641358703
9.17788901156872 6.52373535171148 5.32040918322365
5.61915333797527 9.36489924048746 1.98477584652102
8.15344327966705 9.02157733662738 3.78979465757621
6.44150309547300 6.71776758478749 6.50164249820847
8.44160269701118 6.33933165336293 12.5597072061679
6.28747309670458 9.22528834250324 8.98089821696902
8.35867481428773 8.81951817405115 10.8548331476202
0.703985766735836 0.654849696623790 1.58342595924504
3.56457083729069 2.19741231292528 4.08234997815251
1.19188697333123 3.20729226284813 0.286324343876013
3.33068732812903 4.59818564721126 4.75835811651309
5.23326676979117 3.85015335088727 2.91688504345749
2.68718132659015 3.78809923950532 2.28470217805292
2.52510119635596 1.15144818364513 6.44038418214544
4.158881627338546E-002 1.82865349188945 5.88137625790001
0.465909221765660 0.844662554452426 8.12222530242631
4.36823334481399 2.71641502672980 10.5775788135011
1.48317069247947 3.19555930853607 7.46278754736310
3.74178621006410 4.75315534432513 11.8400766281524
4.28152281328928 4.74723853672846 9.26210173111729
1.95487017168389 3.82259956238813 9.97020238974306
2.79437612136538 2.14479290626845 12.4358855069438
0.442546447500834 1.12721461421215 12.8589141613504
0.917670438754941 5.68624396724530 1.41536042627648
3.64788198400722 7.21536535110050 4.01779944701493
1.10913963645809 8.24817476155660 0.661639523112567
3.72286411980868 9.45448400532570 4.96496201428651
3.92097608609796 9.21579888573015 2.30209433267933
1.55584689439995 8.58082190993161 3.42813756853710
3.11092336685981 6.59635859413507 6.46541759928680
0.729824753363613 6.26990163905391 5.77899474203935
1.52576608969556 5.73982554723614 8.31408389980706
2.83539494936104 7.01860039973103 10.9427423332376
1.10521052388706 8.27751864395766 7.46029033030044
3.73055771441172 10.0042221890223 11.2377825998690
4.73318802697536 8.92419088500861 9.09033527146552
2.03838807065195 9.05431818047216 9.61256390642228
2.46123397492829 6.42667782497314 13.4565032193834
9.84984215287410 6.71397066248628 13.1873008997543
5.94397594712467 1.02686321434589 1.41867852361963
8.13408231809946 2.67027170231502 3.92065944505819
6.11071569386398 3.30493016237702 0.307051685068531
9.31557531854148 4.92944325276505 4.96642689327768
4.525596237187867E-002 3.53093911336907 2.70263873750492
7.56676279557979 4.58747914472204 2.10195673594511
7.63290575565743 2.11342343508833 6.48547346891848
5.08538270093359 1.25051373369827 6.07156333521170
6.43507843183420 0.900377943332882 8.41466023889534
8.32620751345056 2.34455006100579 11.1703667350658
5.69034008772261 3.46008640671359 7.48043946261985
8.39017237576853 4.80968905832665 12.1147788834974
9.41079017712569 4.29556332717741 9.12016158696969
7.01823659023681 4.35043410076516 9.79035264043411
7.85735010323892 1.41421928108691 13.6004412138169
5.46237145088933 1.28719815336708 12.6512589634152
5.39969756805791 5.78805358798239 1.07197895790286
8.51534633324096 7.55744519332245 4.26435284967744
5.76456726392857 8.54228778091074 0.596784182163026
8.46549936418563 10.1417992694916 4.97142430757743
9.15730068380267 9.00226001457169 2.53262982028584
6.56540959693910 9.09933793348457 3.28052617020730
8.05011921444787 6.47815606438312 6.53591399548226
5.55027927349818 5.86543352959599 5.39661141053572
5.99902470766380 6.18121846833958 8.04924391972694
8.19428957087632 7.25864404826663 11.2524334138610
6.10354845629054 8.21010328134774 6.05368866184382
8.90639359194118 9.66900878234709 12.1371491096461
9.35945962024765 8.96423622677297 9.57680992875621
6.90167526609737 9.40750029144802 10.4815740325363
7.41096405317854 6.72542624187165 13.6548857609381
4.94190299764031 6.89148264908255 12.7323613471762
7.10598764174019 8.43560929196435 8.18676664646438
5.40188030412283 8.64194494110122 5.48282971383462
8.56177803137344 2.33282752240722 1.59899494129262
9.95533815172276 4.72387631852853 4.13736431905648
3.32347574326971 1.35586933491930 8.73178777294100
2.32606014397807 7.76582490776805 10.7983615810988
0.630064397309186 1.42582838157061 2.28543595122849
2.67944500614242 1.00258404321947 0.384673088338835
6.20070121822324 3.71273081007413 11.9196997288318
8.65966992700129 4.87342900978127 8.89867485716020
==================================================
Total energy (eV)
--------------------------------------------------
-777.301856339702
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.93710602113157 0.239897975267117 -2.77604676853500
2.03535009809542 0.666805411925460 0.714522827163945
3.71940424446883 -1.06841329267165 1.18223663455943
-1.73157026042553 -6.710431659261427E-003 -0.822196331497585
-2.24941018844402 1.61907490726574 0.119149896134737
-0.512710675261793 3.81185152821178 0.491299741685100
-1.93447926728490 2.68333910900009 2.47473753328659
1.93142327749666 -0.247060586377790 1.01976161277183
-2.56670090772270 1.41730412454060 0.669666924242666
2.99973176704532 1.87180296112616 -0.478614098166621
1.94198112022395 -2.37249366464533 0.100244503101467
0.343496247576373 0.195947101112230 1.35096818180585
0.178671383297601 -1.21999974342892 0.675962537303437
-0.660812459404353 -2.91031580234963 -2.75317342195884
0.505399985096400 0.460397625172210 0.557316256410883
-1.42538857656587 0.979146398472413 -9.783669545903401E-002
-1.10797524398414 -0.172967146487234 -1.74259537453874
-1.58887961442828 -0.386212896430774 0.592050630013698
1.53717521263543 -1.98468792819359 -0.184328915840290
-1.08595275558216 -1.82620531395150 1.94552864216772
-2.33779627254895 1.35203620283789 0.707063252725663
0.286963557172318 -2.26524993886953 0.851275232567572
1.79140070360496 -1.52805750149174 -0.973997916630228
-0.227835485297756 2.78630880881261 -0.424019378065686
1.45809314705193 0.672430806552569 2.55185631836358
-1.19298472095891 -1.70307138641011 0.835017527118448
-1.86353798751904 0.614343631667775 2.390393650569351E-002
-0.885028492911924 1.05971849561383 0.690470084086288
-1.12274934524822 -1.54943247854715 0.486205545224420
1.36040549036166 -0.195527369296656 -2.09096356676393
0.335269955827592 1.84297140730044 1.02765658974758
7.424955824091700E-002 0.351425101052333 1.11415474234222
0.113146338822586 4.51021983221227 1.60947731492195
-0.319789460899538 -2.42270096862347 1.06678242030923
-0.512953735432793 0.407568860535038 0.192953107049754
-0.266979900056244 -0.206257518148543 -0.469386699434774
0.503159084164264 0.412914017971289 -0.719470445061656
-1.75815402657662 0.882204032542216 -0.571115755186171
1.55757851728714 -0.982386856959107 -1.25466459438038
0.424475109760378 -0.159403338051415 -2.11979029321840
-0.253342046369259 -1.95060703969135 1.47920303434370
0.479481714461502 -3.05690658605069 0.855881819256968
0.644602032969109 -0.185005946866686 -0.790855932186284
-0.671359245847634 2.69884576769683 1.10138462342240
-0.557447755632528 1.21008826638786 -0.331660167906874
-1.87682680834640 -0.425918270989831 -0.357910970522060
0.760899459833347 -7.752294575251557E-002 -0.238765513815514
0.976698221532259 1.05558916206253 0.477798155148234
-0.133062977001388 -0.470977031216312 1.16029589280072
0.754594670330568 -3.06821225361547 0.160685291519606
-0.623040757768537 0.154867793123819 1.42228262117609
-0.886569429876665 3.894241177330145E-002 -1.32866630392566
2.25508699065078 0.428559608026900 -0.449002979599182
-0.547922461813728 0.968774018580185 -1.40397830030274
1.224724188131006E-002 0.784203245616698 1.12645150074522
-0.173757542754683 1.59296509007058 6.898860921571129E-002
-1.23326966004516 -0.583046173938711 -0.441084360125183
2.43274401778151 -3.02611238518236 0.891017377370332
-0.317795271924719 -0.650548772544461 -0.895709924711243
5.954682068543363E-002 -1.25006109502924 -0.903271630399378
-1.62597245017709 -0.892189675391479 -0.551865225507882
0.273269948961700 0.525364175844555 0.294929512134198
2.11640561571744 -0.317738815443976 1.769098858912430E-002
1.15599210150882 0.310238752725534 -0.135817435038820
-0.456242504591058 -0.511225976821588 0.408960739624232
0.252112290306350 0.198698520617517 -0.179019244024611
-0.675902580930923 2.08994097249473 1.63058401438631
0.805823364698436 -0.143850851589299 -2.83993464341912
2.09549997886717 0.659426869747436 -0.523230674086215
-1.61468312015207 1.36506786541221 -0.666537663584767
1.15455161433308 -0.118586961340033 -1.32577452980286
0.710468832671980 0.648158150367832 0.541503464723030
-0.451957420514517 1.67778781667243 -1.61927696255400
0.671072202707320 -0.616387881798824 -0.150214447768926
0.591398192553218 -0.200006423755129 1.28763187006630
-0.326752384667023 -1.44373841561555 -0.583970075671391
2.84129216048987 0.354242947236988 -0.768477989046439
-1.51392730264376 0.295382200482050 -1.22694116677721
0.715327482748302 0.355190417789859 0.146788858092579
2.989154000336910E-002 0.152375775341814 1.09623570609302
-0.410379986313812 1.50791216921937 -0.297386982690257
0.424227583782403 -1.75840850847504 1.09535576513310
0.356256304175820 -1.59820992593483 0.349190476043366
0.253983463123874 -0.618794905912336 -1.03209841804475
-1.52695773654422 0.665578170908034 -0.938263521534084
0.556572485598313 -0.456723393642186 -3.351047119385989E-002
0.526632694697568 0.211538918711801 -0.156694021497169
-1.70246346492543 -0.293553753280762 0.117560535855565
0.481838694632765 -5.345035632604532E-003 -1.10834435752768
0.170324134777981 0.194337555072424 -0.669537818167477
-0.273404695267007 2.23399736028683 9.157388669130106E-003
-5.656409612260692E-002 0.187320749331305 -1.00277267983233
0.912526060501105 0.288817974862340 -0.780975469169346
5.684903213817342E-002 -0.915905597187186 0.421654176245777
-2.08065782796790 0.441861680239814 1.93124322154989
-0.714262879356975 0.617867380127836 -1.89731464921049
0.834844082964365 -1.14882423132860 -0.748486039075749
0.604931586674691 -0.869494254374837 0.874732853388823
1.080945274645356E-003 -0.591922230917781 -0.998274159546891
-1.69204941538645 0.416691865979190 2.40264569313558
0.376366032997891 -1.68814473104777 0.737085198148742
-1.80081138887197 2.89655518910327 -0.545091989938966
0.195274542123749 -2.27450165007485 -1.66488834162233
0.870500267144852 -1.17407622473906 1.58610451464528
-0.261175034804068 -0.501994203263724 0.424425582681492
0.237090213610159 1.878437687788291E-002 -9.493579392221886E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-3.89584745691734 1.84492165826731 -1.29527100990960
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.22072003483638 -4.15358421054252 -18.2492421201823
**************************************************
Configuration num. 91
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.173139172575289
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.98083732775456 0.418577447028779 3.267393467123846E-003
-4.351661457928669E-013 9.88272369640571 0.191179176665972
-1.996507287314202E-014 2.760298420571155E-014 13.9534492099118
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.70031260241081 1.80228849467055 13.6229323737025
3.79909707767799 1.16597786933865 5.33485137570306
1.23002037365553 4.11556080574178 1.62582350499338
3.65195712582023 3.65242845360629 3.46090904200049
1.18713620952684 1.73319418650465 7.00375753620243
4.11802034420077 1.49883276309720 11.8062889216523
1.02598807679482 4.28306701376203 8.77649059897273
3.47525373456003 4.01043228631540 10.5048375478404
1.06616324207704 6.65514684289416 0.260109887968056
3.83123792829822 6.09323898706856 5.24748624878325
0.709439803244944 8.93367512893250 2.10322961107416
3.20958855669620 8.65992066929807 3.69876505093487
1.47480331873961 6.72744049294742 7.10013561330159
3.51143957116846 6.35531078222424 12.1903481605973
0.684347876455491 9.10526368345056 8.75192827475316
3.51233151342562 9.86714218579751 9.60763249626490
6.39090439316412 1.72335577366342 13.9517770235900
8.62309835289938 1.85309608454478 5.18478357810855
6.02815486143710 4.37912552879326 1.55896533677495
8.53140928290503 3.31371535914293 2.52695881708240
6.19685598072804 1.92113348851318 7.14254976455880
8.95108793539865 1.34866710266677 12.3013144657955
5.77618520589871 4.62922846445613 8.59965131614888
7.39653398597059 3.74821316069523 11.1747073123193
5.78772529184439 6.95615207888964 14.0824458187893
9.13393814491601 6.53614689784417 5.34305794419875
5.56594240028567 9.42289978371896 1.89867276905831
8.12738240881944 8.99560500813618 3.78591033435712
6.46196676854659 6.64234425427363 6.49401911934793
8.36619636941010 6.40527519346258 12.5230079948638
6.30839007983892 9.30696977088075 9.03943089896189
8.27592218276707 8.90119598185830 10.8100680441298
0.657460010174443 0.691064974665672 1.65111998950965
3.53768116490724 2.10059690041121 3.97712135913564
1.17680711155886 3.30891881189151 0.197615642310821
3.21735604887974 4.63539598667666 4.74232992285779
5.18587270028904 4.04903197187912 2.91271045185505
2.70617866087180 3.93922463083191 2.23171734724650
2.50401542876996 1.12954424068870 6.21372209636866
9.257146947766355E-002 1.83113998803663 5.85476346028357
0.458726947457098 0.658963170698841 7.96792059444732
4.35452789657223 2.59826733443527 10.5879029302738
1.53889880543994 3.22147005623437 7.55436404782740
3.70252310037558 4.80985838837222 11.8379689140353
4.22214456680389 4.90432214688219 9.28098325907948
1.89750483476622 3.70629084379663 10.0979679857646
2.80055862666157 2.10938132508262 12.5034559378279
0.399443077279841 1.25517786115590 12.8755665114150
0.889302205076801 5.72826051993680 1.64013118439075
3.56080475757829 7.10635506117462 4.08496432447269
1.12919362024281 8.26825653844495 0.703991386083421
3.75471864013355 9.56152629439971 4.86078977843651
3.98576594846141 9.17547280964208 2.33587982783549
1.59253597834171 8.68174063646588 3.46057439117397
3.00635937033686 6.67506251959466 6.55361982335895
0.715845685476828 6.28443366586775 5.67164024050842
1.38054962969939 5.75836991250072 8.37598232752751
2.84338893954089 7.11195069308293 10.8253396827977
1.07530589713560 8.26242006467244 7.40011077209067
3.73404097643116 9.98675055494127 11.2301886796886
4.77401922753975 8.95569906960850 9.07217246587683
1.94553269170346 9.23039399185850 9.65240485342172
2.49744989896243 6.41845622958800 13.4342819200552
9.82018214778563 6.72699059190278 13.2402542846735
5.79337297903335 1.18544669453052 1.42289670197534
8.05085277349871 2.58910933636427 3.93275126248335
6.06034173142597 3.38302575625681 0.323040230928241
9.27549272813618 4.95169948242812 4.95998468042139
0.115300654050011 3.47964066656306 2.62680158804189
7.55058248111832 4.63206964933035 2.13559649806982
7.69461426657004 2.06869334751986 6.51695508801853
5.13799651795789 1.38766727829832 6.13462692300094
6.49897121799551 0.982233668289501 8.39653946715552
8.23778718040896 2.29384813198157 11.1364269301616
5.58719135897276 3.38319453010856 7.57895664618505
8.27748917286972 4.78035644623222 12.1107566657806
9.58083731678490 4.37781718610104 9.19834154563375
7.06250343033565 4.34659527675454 9.70096439569858
7.92848285630693 1.49138954553593 13.5852777704017
5.56496370571221 1.35312844730688 12.6297315964260
5.38298047012632 5.77773053972289 1.12124804426160
8.38093160736311 7.35354818497663 4.23386117849159
5.78796838270659 8.45364613387627 0.692193086211575
8.41697399252271 10.1059420338977 4.95890032827175
9.14505342202372 9.02348056855137 2.58160378542828
6.61582633265751 9.14154071369763 3.17758675598544
8.16092193477610 6.56742759064457 6.66391577301937
5.42378076330504 5.80928943427215 5.40990827663196
6.11349103586453 6.07113427193763 7.92184992538589
8.25956432831797 7.30762668335303 11.1836617620743
6.08293038563123 8.29234035052051 6.12534402192101
8.97322662469110 9.72222907177188 11.9879922296996
9.40459987802407 8.98168358416349 9.54343060529338
6.75395198819586 9.37088708025200 10.5560154588285
7.29049973790127 6.80019437785548 13.7089890108876
4.96602881437072 6.85832488902169 12.5863216617268
7.10398800621673 8.34419734116188 8.29876624502221
5.39722969988099 8.57933044832921 5.47575916817080
8.55679958509063 2.44686791656485 1.37466749037232
9.85036965573853 4.63436568013994 4.34760340875513
3.46109147370271 1.18269365087907 8.52187465412310
2.33507948260320 7.94364711898231 11.1180058620014
0.433589101366596 1.43969582048930 2.28304166411901
2.51895955420500 0.971715019899221 0.518415196497429
6.01053073616915 3.50820567105739 11.7651055565923
8.82838665321031 4.01923859351470 8.69364553377937
==================================================
Total energy (eV)
--------------------------------------------------
-776.686679640155
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.377668594223243 1.06853173208725 1.05857585814764
-1.14706027275829 1.281783503573730E-002 -2.58782023777786
-4.976381925445786E-002 -5.554582847427690E-002 -0.502257412920058
2.06386903120254 0.859148761531063 1.82366890581335
0.492132522587267 0.347629742102826 -0.687772452022670
0.901433680256397 0.458231243569646 -0.974746889607495
4.13499252394796 -3.49338373329765 -0.109431592843036
0.228528369742744 -0.921216000500874 -2.99503733469095
0.563293874593914 0.166550506229860 -0.232170312489810
-0.991199522540899 -2.02903834886378 1.12179922559918
-1.88263797557097 2.04439207217719 1.74805811611434
-5.215380600392484E-002 -1.49036565066943 -1.32025825666820
0.936302481125393 0.250915304863392 -2.50883639112028
-1.44496598018020 0.808877537832016 -1.74612960715867
-0.715154486434004 -0.820792722287660 -1.56980280720304
-1.06181320554390 -0.785414485338280 3.323604598460045E-002
-0.984196516207265 3.19134043772643 0.528334002157747
0.597467312199207 -2.38551605939484 3.56613575325388
0.289059621885631 0.281561042310151 1.93644705342338
-0.813839184636933 2.34772173769589 1.633457747185152E-002
2.33323207468505 1.80996138360597 0.854794080004809
-1.68080009156555 1.48176432061303 4.178957176823618E-002
-1.30249508392562 0.421569827052066 2.30597816408334
-0.734034344661774 -0.648186974375843 1.02245072668825
-1.62135321798082 -0.228282773497122 -2.57387767369187
0.221161134706813 -2.52751345210436 0.616069833108600
-0.309259696340380 1.47971587909155 3.50596102505090
-0.656072040016461 -1.48412914537403 1.19273277635245
-8.708205053150107E-002 2.16170969720715 -2.35505189269373
0.595551893533420 -1.13739123013526 0.787755259246385
8.860481513138303E-002 0.682621745099877 -1.98639136430643
2.07620510711754 -1.43951086708728 -0.878319924261453
-0.142440719475097 0.820713425968777 0.468432654667949
0.613743474552573 0.383968058796425 0.620337459346223
0.298003725314652 0.143979268654489 0.775322727612058
0.550271222704572 -0.411473737965111 -0.505668148258394
-1.43056806592596 -1.31966448405473 0.596243365757719
-0.793524975879449 -0.234799010562896 -0.916461448674677
-1.46571440197998 0.581730665297752 2.06875108806201
-1.78101728277616 0.119070768120305 -3.14363190598690
-0.257227124382281 2.41238077451829 8.792413234780106E-003
-0.367001934083362 5.944750659601664E-002 0.249779405939146
-0.372481678672845 0.198784196234525 0.492007763593421
-0.121108143639660 -0.366257458514481 1.07498276736671
1.64100849296709 -1.18288521076136 0.103922241050444
0.810543956383645 1.29695786986906 -0.265129151410943
1.19362454108080 0.277166527247457 -0.735030769622127
0.232624084606538 -0.318548931218962 -0.647350682726188
0.557624422598770 0.200761942267507 -1.53864848728789
-1.032506151373866E-002 2.24022100424118 -2.23008075230413
-0.173638520245662 -1.15956360523302 -7.236966086519610E-003
1.14666649101445 0.341569777884189 1.50463510690207
0.449108977608257 -0.201522672065753 0.183653876277918
0.566603881896288 -3.095429023938005E-002 -0.605906685259356
1.40856273577212 -0.491391146287358 -4.627924300370712E-002
0.647718290477648 1.66727522581723 1.86885154891345
-0.343244983453152 1.35851820238366 -0.178930178378953
-8.649901422747228E-002 0.481796759556562 2.34930710418220
-0.449720065674927 -0.782758106609542 0.564582138120113
0.484209399975903 0.566600805316188 0.544868625984863
-2.82498847479759 -0.508526289241206 -0.419439801117764
3.54751938069853 0.204510010075662 1.57869540868542
-1.36027312912204 0.312707245106625 1.50578631451776
-0.398507122558365 -0.101062703302733 -0.511346819921591
0.160737835144224 -2.39251274234439 -0.688916487210968
0.198091395658486 1.73505110597970 -2.64686130613739
0.354610386849220 -1.92764679540925 -1.04944257147208
-4.26161863144451 1.03770067858525 2.94260292058898
-0.676792913141001 -0.976812036574079 0.734776387160497
0.927897214180241 -1.38554910953138 0.319992430543023
-0.708522452441667 0.461196778785353 -0.735206016400585
-0.788169551113274 -0.883445024193962 -1.42683410463191
-0.413497766778217 -0.359877270048276 0.262590641284518
0.572024920122413 0.492762784677840 0.225812380403882
0.686392433481498 3.364556919949611E-002 0.133427326518509
-6.113236901639272E-003 1.55304179730393 0.194356738662315
-3.81804634377186 -0.627154067190571 0.615089231215171
-1.55102503251154 0.194590023977716 -1.88002236548764
7.070942867419064E-002 -0.554974876403907 0.441944233533083
-2.22555142121474 -0.746455092898818 -0.612709511840019
-0.937227992506990 1.14639252525604 -0.220175968073693
-0.977172594293890 2.89855543869886 -1.11316842108869
-0.209126229848860 0.166318827899315 -0.904911042360209
0.571965123119101 0.133353826779689 -0.180045445543434
1.64700366341342 0.306539725485904 -1.95893978417893
-0.811950131176427 -8.118064073714724E-002 -0.594755285151355
-1.61966704210578 -1.264607848426628E-002 -0.671589524974267
1.79413219052161 0.798192147325256 1.43452577962859
-0.729806446651291 -0.968556090219818 1.53102202251870
-0.247700440682748 0.115221157019943 0.139809667071153
0.662143784425603 -1.48171149389026 0.674375842505515
0.166462179568319 -0.445226954537890 0.363274460805314
-2.19908301558997 -0.376537350794583 1.20262919060382
1.52373551536353 -0.153600106039625 1.95261805960126
3.26831900419904 -0.853993932504733 -1.74383542970680
1.54173344384348 1.12478778877965 2.31760721032692
0.233295310472675 1.428148243380121E-002 1.500269024754290E-002
0.227504767170784 -0.520757807831222 0.407772661869273
-0.133328591462956 -0.509500591794809 9.565329909669250E-002
3.21643339604589 -1.37018205444163 -3.08646921730055
-3.390304611204651E-002 -0.259414111982881 0.561196123327207
0.785884313341401 -1.32864028667349 -0.809483965575603
0.552500331219794 -1.53664271198527 -0.610834118747963
0.179052882201583 -0.196463840960515 0.318777664119564
1.41119126984621 0.396264444104600 -0.146548947934418
0.207028712913555 0.385308939475270 0.231492189423084
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-16.2265272118185 -24.0008904795977 3.39092716198792
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.57461215284116 -10.1440693113799 -0.680530876946875
**************************************************
Configuration num. 92
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.173139172575289
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.98003381310262 0.443832929581449 -7.447262380378096E-003
-4.081959615416745E-013 9.87476407047740 0.216793561783817
-2.071864600194199E-014 2.842677875531261E-014 13.9627511865952
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.67092667781436 1.90768829015602 13.5879362049272
3.81979315592959 1.16943924040822 5.26340491429947
1.27093835165274 4.12654315682125 1.68441819557448
3.66547602709183 3.65335668140304 3.56929974666237
1.20015916849744 1.79760673308070 6.90883128143208
4.17097469583324 1.52593477742596 11.8441484631281
1.03699866827405 4.25658744278681 8.88280918786667
3.53609864699834 3.92196717414774 10.4741158433257
1.03180534161636 6.61497829181582 0.224224930786437
3.77299607632842 6.07033915803975 5.32036990040772
0.709192439298337 8.94944631957705 2.13285393582036
3.26607276154503 8.61610788838794 3.67634222970286
1.47064706622090 6.75765069755134 7.09344929228580
3.51080402950710 6.33740247170752 12.1483627328298
0.648058697919273 9.11180547350257 8.78126341542729
3.50983613740959 9.84494200046646 9.78363428070012
6.41084946617340 1.87832222518824 13.9697553545668
8.58793674797241 1.81280527398817 5.22906761583137
6.02070672729449 4.38885302775950 1.59010057824619
8.49585934952375 3.32493722944657 2.50160713147054
6.27165454700095 2.00991093759724 7.19927121443099
8.86471577343725 1.38667277422214 12.2413829200676
5.68706904789419 4.59991321068380 8.71354577225322
7.41830316352692 3.82901384097119 11.2086456400305
5.75348897702091 6.99990719603527 14.1004824664404
9.06262903128363 6.44161199755670 5.34920944679626
5.58103159928208 9.45951259404169 2.01939060824669
8.13447633322888 8.90670434641354 3.74744515551912
6.40351378821850 6.66303797925542 6.52948794469602
8.37366471714883 6.48178618618860 12.5377556326838
6.22308080131415 9.33396438215394 9.08948696161666
8.26986543008697 8.87362300327900 10.7317690191524
0.634691185948707 0.650093603955477 1.53609128237138
3.64809823722886 2.06786994126611 3.96356844898210
1.12197578675352 3.37547184196674 0.230043778013062
3.16404054126034 4.67911082973709 4.76492729527691
5.09388636398703 4.04822972772855 2.97510416177853
2.70676129648708 3.89716373708958 2.14683968215743
2.52293481693703 1.04087654117555 6.23408116707132
7.464722925945108E-002 1.90257653080120 5.63397419060243
0.355556745319729 0.758213129562127 7.99129832221611
4.46148625991798 2.66147026096356 10.6519513496994
1.50954451151394 3.33830724544428 7.59451238978783
3.72756076483676 4.74023400320001 11.9241567565823
4.29784935585255 4.94346077016049 9.37988585408442
1.92539686326493 3.78945720659262 10.1335403913375
2.82330271642501 2.17011624849971 12.4860749384621
0.368180167095174 1.41871360553698 12.7442713832967
1.00421158143425 5.71695326379672 1.56435854743978
3.57640691798470 7.00968137120577 4.03383035946031
1.08441887706288 8.06960263910170 0.898582222866102
3.86736617561608 9.47150149314669 4.90653679287355
4.09161148456338 9.09003160213139 2.36737535191132
1.71739851838195 8.69745425578033 3.47843840751705
3.08403004825836 6.65292101493023 6.66705992051944
0.699409857232149 6.27191522067764 5.73307783858180
1.22353056984153 5.81058170023281 8.39724399415224
2.98609662019889 7.03726402453760 10.8088534420960
0.927018010242952 8.22389640511484 7.52074727773896
3.83128066815104 9.99544415022690 11.4168079584209
4.62362706741006 8.84085366307144 9.12909379015749
1.97826519772722 9.19958460998815 9.70326256232115
2.48460271249148 6.49043540447038 13.4375800793783
9.82360755407306 6.70609958838625 13.2333008297340
5.71663968904822 1.12969082612394 1.34532841737982
8.07792527905223 2.67035819972166 3.95209540012103
6.05952637159210 3.43446848243356 0.285750756425368
9.09183453950990 4.89294961937728 4.90042881288981
0.119942541227782 3.37575058348780 2.63432499223054
7.51725970141573 4.45628869743053 2.14575387688536
7.71372150067262 2.22703910839643 6.50587321999597
5.19038947984715 1.45053948385939 6.12325593762545
6.55941883430228 0.944500448307631 8.40432362466625
8.20500903534595 2.39715081336773 11.0962010264008
5.53785580506210 3.32072189506890 7.70263465998730
8.16162439511846 4.94766432038783 12.1072138495845
9.45134821402607 4.31081731101533 9.36613051821617
6.89204027342017 4.40082899166718 9.71927950311088
7.86221655523047 1.49984154837089 13.5449867592902
5.43319508282895 1.39400112832593 12.7044227355694
5.33123768151418 5.79555542758264 1.19746770065447
8.27006193652898 7.38684333829227 4.18087054469664
5.80341220691329 8.47277187354824 0.751982001155067
8.43172745647404 10.0100596542881 4.96313837477990
9.20255806274674 9.11502709357739 2.63767387047476
6.67618128724100 9.21222734264807 3.18981399043569
8.12148124471966 6.65741164397297 6.64566003971078
5.43846127616215 5.93594997580526 5.43691849308500
6.09814226257514 5.98896670473954 7.91066166539443
8.54983377603244 7.32031254348048 11.0938960209785
6.14267643760392 8.23452995714201 6.22992349864498
8.97416910834105 9.74515627618064 11.9108221605144
9.39022000033357 8.92725616779596 9.59732399383107
6.72588158815413 9.41301356522004 10.6983490939326
7.33581727352420 6.76212714797820 13.7812753630508
5.04079556935033 6.78507205984995 12.7136657697387
7.16617031553497 8.38651480316913 8.49684320054490
5.27693005750450 8.38314857201328 5.81429585938981
8.50226934111255 2.29621968142834 1.44745149070373
0.113764558526211 4.37481599407201 4.55591111528612
3.41461721224189 1.14520584248533 8.78474957089213
2.22729542230140 7.60183002556084 10.6596855714581
0.201211210169771 1.16533835408312 2.16652664880339
2.50647844557855 0.922530678952420 0.354690179221616
6.26017875530013 3.58884299295929 12.1188639682419
8.93004666669096 3.63786889601582 8.94157237370541
==================================================
Total energy (eV)
--------------------------------------------------
-776.716126590796
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.490678985930459 0.431240277962428 0.305592337715592
0.980516455387247 -2.51007262471201 1.21901466188352
-3.72312898967124 -0.886085500773670 -1.53922406180101
-0.836179331210991 1.29368900135608 -2.51348063783458
-1.88310804258771 -0.128481655386854 -0.132353623031790
-1.97133449871573 2.15494122046960 -0.588563334885464
-2.07838738354655 -0.794423714989394 -0.640809689954834
-0.640291351232916 3.49266636563913 1.33030293027136
2.31632898832852 -5.056317472238986E-002 6.180214236397076E-002
1.65335474690601 0.191719092918676 -0.980041751461028
2.502227168782562E-002 0.395540708233702 2.36549439957458
1.94991037470093 -2.01073173669968 0.592549784085920
0.342876468627843 -0.556764311338619 -0.328455947390313
0.358027366087403 -0.582952206686810 2.14705229825412
-0.677772074407945 1.89672891942035 0.943574908936057
-1.18232941811766 -1.79055067105063 1.27885439485677
-4.02814827713488 -0.927114399232796 0.115259701909940
-0.222413070796980 -2.02314090279038 -1.80387429016645
-2.46470073681002 0.826565916778736 1.69869874921635
3.20208513927971 -2.07099229489208 2.05091584383569
-1.249149489036498E-002 -1.16465648779028 -0.736711898960289
0.804555955617125 0.949980089387594 0.129803779240993
1.02654070469052 1.51792502059950 -1.71005221774214
-1.51715340707607 0.375180796013654 3.020144317649004E-002
1.50084494609982 -0.975158542007454 0.977021050045691
-0.335281895454048 1.34406947080609 -0.320589036636825
1.68527927224160 -0.236930555859471 -0.779627015538827
-0.483188570916599 1.66453579145033 2.48969644247973
2.11452834346575 0.529524366628744 -0.454237242430526
0.304312162490303 0.119593155694506 -0.104586174903904
-0.696585449138868 -1.44405941262418 1.13494981052878
0.894991188685776 -0.338350581173685 1.82198512142318
1.72087494005786 -1.08921722270744 -1.94692838131039
-0.481336391946121 1.35062629637559 -0.294205539922018
0.634090754403794 -0.755064135540736 -0.137581094916796
-3.241136492225795E-002 -2.20686576179742 -0.114952235114971
1.54614757246254 -0.480149571831848 -0.996420408936419
4.13015585538831 -1.34862422310807 3.92238275340441
-1.12363185450852 1.56926992497978 1.19492931246252
2.32822790344416 -0.239150052277550 1.13299906767578
1.26971919633737 1.19980045582748 -0.723877036167544
0.555361604436939 -2.20935940813223 -0.491393338051975
-0.340871836431794 -2.56797183653190 -1.46001799920563
-0.535801095869172 -0.227180152702604 -1.22700222063653
-2.04184747175743 -1.04747163759360 0.770725405520385
1.58367780011677 0.147532568646450 0.520118093651427
0.748108977382711 0.494039408749321 -0.830411331462265
-1.02852641967809 -0.753347869068212 -0.586988192520859
-0.416998745025839 -0.830359273432248 0.471609662117717
-0.283917451451319 2.18805265740571 -0.750053801815678
0.155235513888967 0.916865137558309 -1.15600741072869
0.404847265806691 1.07844911193460 1.00119164533577
-1.94502594512977 -0.129320266311729 0.860025951319970
-2.66792009317160 0.752768876378689 -1.70346349297940
-0.778114078978513 0.101484229758488 0.416492071169102
-1.06540949458851 0.579529006054397 -1.659060201438330E-002
-0.164199699062420 -0.601215029938253 0.357756932100838
0.833602580377341 -0.487533442697450 5.088605173357260E-003
0.903649524151269 -1.50341180809498 -1.98050389713687
-0.550987364475625 -1.25751918532342 -2.15444440913317
1.12687750801370 0.754369380888405 -0.457820954763503
0.641181398454833 -0.162186424003576 0.507601089522089
-0.120756646472914 0.188541483487481 -0.490378309929270
-0.760714057488195 -0.118636425978362 -0.865265096839294
1.09310940709976 0.667268964191719 -0.980318344398380
-4.142027150155145E-002 -0.372148457464289 -0.905543849737780
-4.218482259968331E-002 -1.672197030111959E-002 0.554596182203608
2.98115491421223 3.750123831322511E-002 -1.19475040019963
-0.196262045463003 0.382330871825667 -0.106701756791664
-1.06591404289503 2.72955228956311 -0.494790195611123
-0.894538965373107 4.452580827774356E-002 0.660271734764762
-1.05828276144320 -0.583382188885346 -1.05597103134263
-0.602896947660279 1.24114091201070 -0.873670571694089
0.819454828886338 -0.389498818709587 0.125681988567520
1.672315017789323E-003 1.33543627990431 0.664132203054356
0.781880835059143 -0.141324358743931 -0.360908678445341
2.17887267135694 1.48135013217780 -4.283534494616766E-002
1.31387936486505 -1.15811543882466 2.05311722487867
1.59518426955403 -0.659061573807404 -0.297879972894614
2.61987790116001 -0.114216909132887 2.47231562599508
0.312129619280352 1.12078641942632 -0.586773550929464
1.24860213873753 -2.09716806127338 1.53526005577367
-5.735506415774808E-002 0.458964092077454 -0.122930979444435
0.441329502061994 1.91482595835080 0.909788043401528
1.00722374751635 -5.468184401601941E-003 -1.80814510253091
-1.51230770461441 -8.360430437098529E-002 -0.476372057355621
-1.48913273964770 -0.487313973576397 -0.413858338493576
-0.880005295893810 -0.740187852967712 5.667506928815721E-002
-0.988557160389741 -1.32099644216668 1.88330486045261
-1.82241072596583 -1.08154274827508 1.88598102806060
-0.181088595936010 0.767109640575074 0.589489050416860
-2.512101401373386E-002 0.904995922533295 0.964975177982618
0.656369619380891 1.20898943137952 -2.13386685445018
0.455072607964643 -0.734295865307905 -1.11037988265840
1.10595231670483 9.268600600834136E-002 -1.23864562473605
-2.46820808233704 0.455922018570300 -1.94432298844020
-0.202103033978061 -0.213345880772254 -0.177180521018208
-0.222946781944444 0.567545587357305 -0.197109559864411
-0.107498780691720 5.190602551372703E-002 0.302380427605359
-2.88412846903592 -0.556420906112591 0.771667812944505
0.115717807311734 1.18775095039468 -0.428376609578079
-0.507806964997967 0.598497361158650 9.388246341114019E-002
-1.26510960126020 1.74153081993335 1.91183023419419
-0.361108073485216 0.224460748051195 0.298935351737999
0.252758212216196 9.026983994127499E-002 -0.928451435850807
-0.271884591864005 -0.600953506282439 -0.714076988251307
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-14.3397041337152 -2.46008077747727 -8.37564474714191
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-19.2230945246318 -4.99465849427701 -2.06521066471845
**************************************************
Configuration num. 93
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.173139172575289
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.97445083596750 0.486312079105462 -1.208053231681985E-002
-3.983467505591949E-013 9.86714690178076 0.233471834080996
-2.108597406397538E-014 2.832702426290243E-014 13.9658912418306
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.64672506705844 1.95327212148386 13.5939090458436
3.81018212797678 1.18150120925899 5.30343377950469
1.23699752923576 4.00735427142162 1.77175896565050
3.63574096581695 3.78012892899742 3.57388667455060
1.11236145150915 1.81264424972371 6.82310606661190
4.15636687064509 1.63646245246086 11.8063297145013
0.933984314767036 4.13274520298509 8.83562751009002
3.57956323861086 4.09210994035864 10.4814330069954
1.05730343526331 6.64109821983316 0.195439310492161
3.84955414306146 6.13135965017953 5.26881045441315
0.690406402724304 9.00918938156826 2.22149758789479
3.28122258357150 8.58746228901040 3.66960054723995
1.47843366006186 6.70250792966278 7.11332391352948
3.57549091756002 6.34658586807035 12.3226985840734
0.586374274655637 9.22125164777489 8.78281295764810
3.40143839580777 9.78186458056653 9.88024376465473
6.30311167629783 1.92454674081883 13.9798783761870
8.58775187943943 1.79063486368185 5.21619150217794
5.89779001449453 4.49545063208554 1.64599510649954
8.53290640343820 3.34590804032978 2.54608474085862
6.25647938398934 2.03447522128778 7.15354606956192
8.86417165261911 1.47966668413892 12.2725219430078
5.69000920586275 4.64081411011950 8.76477881314875
7.41174273718372 3.83604499657726 11.2899197387023
5.82976964647315 7.01594188963433 0.159929236080699
9.05547318192560 6.46756099840771 5.25883970579169
5.59163639141173 9.45209384580665 2.07376383703811
8.11400494746671 8.94172869377154 3.86553715616636
6.45935875779150 6.75013152768493 6.59264957546718
8.38145914289293 6.49252153709337 12.5081151907780
6.14857552549665 9.28513776466479 9.14902173436191
8.32940050123589 8.80731228127863 10.8610665483612
0.612558562041501 0.738059223153784 1.49917781189663
3.71727329418571 2.17962467268795 4.05325222523709
1.10243533603038 3.34981308715988 0.329114089808891
3.20560657387737 4.67019715687683 4.90229281026729
5.15427298506564 4.03583825238523 2.98457482160934
2.74073539886702 3.86382040974579 2.29351412874141
2.43743523814536 1.14202503017454 6.26126123666228
0.186195153301657 1.77967217010912 5.48329405494748
0.408839499352091 0.912476284982763 7.93872435595502
4.52927088390746 2.63601630589459 10.5825007663321
1.32772667140588 3.28984612143720 7.47645070873815
3.84152599851150 4.77857601085467 11.8705794218752
4.33131326322492 4.93464590273043 9.43243895625239
2.00185596048229 4.00530073401013 10.0452749648941
2.90902748947486 2.28494092601522 12.5037309651098
0.405423269496747 1.40792731233497 12.6353964309114
1.05550849334729 5.61233041063322 1.54668332911678
3.61221455473750 7.07202289772145 3.95304496665275
1.10621422909622 8.10497388000135 0.849882197550731
3.88166694463118 9.47143767085444 4.94543299598017
4.02660459062492 9.07176840768978 2.39191494249104
1.63565152468316 8.87458945860547 3.40850428121747
3.11590831534013 6.69303472834528 6.64628666494363
0.565068993514706 6.37965788668071 5.84917906351123
1.10835814162855 5.70253385667945 8.45070176486106
3.02403032110081 7.00168987230021 10.8792767772156
0.929859394089330 8.20316632491193 7.47261367309429
3.83410997522636 9.99249025700241 11.5059138052830
4.55722533605670 8.87675635164895 9.11866121861891
1.89947971750835 9.20031793490517 9.78267345987398
2.41570034378994 6.62832693880422 13.3121654428826
9.70934825818309 6.81533279216614 13.2526628459865
5.77551449730267 1.17207280409106 1.36126852607682
8.22127582401749 2.64101070575746 3.91857970326908
5.95523744525933 3.45663312142406 0.323352261818131
9.00224972574674 4.93166541233871 4.87753439964040
8.012263349375581E-002 3.34971533361975 2.68740437048012
7.46720089032204 4.58286333616786 2.08977676708190
7.67347506502997 2.31858742282588 6.41302985537246
5.19623519138129 1.48197297914005 6.10197956080324
6.64067987377389 0.949692334050151 8.37575187946555
8.27448953691994 2.43447963277861 11.1247068883860
5.50559767247406 3.34575203758383 7.79000788515598
8.17329708145201 4.96020335385767 12.1325729992043
9.45343796455379 4.32733748919714 9.40451252797217
6.88547359018367 4.38854649771401 9.86770843373060
7.80829164168422 1.51484807104906 13.5034327247687
5.43560866442561 1.34267408770347 12.7968621501506
5.24805116566723 5.93251451682800 1.12219615687958
8.27464523706391 7.38101660437681 4.21506338684837
5.90874963665179 8.47524226591333 0.815632969905537
8.52934184970212 10.1728526355038 4.93776897173764
9.22900773028767 9.08458467882201 2.62697560922244
6.58608634067037 9.10740521353720 3.28246092650421
8.02257742775571 6.62847766750785 6.51361155850344
5.43643336532236 5.96420301949500 5.44374439522109
6.08323440628144 5.99164937456080 8.04143363704719
8.50774312118472 7.29046276360354 11.1585287935551
6.17035376680410 8.39284656871696 6.28415849329817
8.91426745148392 9.83759824882362 11.9906350398466
9.35251380303461 9.04187428005282 9.59369632863471
6.74525896916654 9.23250086653578 10.6824455845758
7.34315801427001 6.75121749854743 13.6550165911503
5.09856348945754 6.85379074159837 12.6295249574763
6.99288209566329 8.29503774786511 8.51830828730515
5.62807027975629 8.88181421197123 5.62416316966346
8.53510946126103 2.28583864473563 1.60426563218364
9.75654421082476 4.35467909821273 4.68503664894308
3.41954996220454 1.30595294150158 8.95743847672749
2.25095716318255 7.60263426020185 10.9771556453925
0.246340048209979 1.31026310589249 2.21406320257832
2.36421357971864 1.05908599844562 0.599102243620726
6.08183824596165 3.57764134455733 11.8867140845225
8.95063236568560 3.96311372534107 8.64467431831446
==================================================
Total energy (eV)
--------------------------------------------------
-776.839049361744
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.937300173084896 -0.731168823286759 -0.985294635759336
-0.992804266262691 -1.45012396741605 0.700038074377123
-0.611212173438422 1.77335804017527 -1.26088720403433
2.33017238396480 -1.75812397560501 1.75552286731825
-0.160114669751223 0.502075956645194 -0.434599059207239
1.80296268690590 -1.40333136089888 0.381161259777196
2.17440471771229 1.31395907880730 -1.245256314231250E-002
-1.36225217409178 -3.16747934727682 0.997880364088053
-1.22369735885351 -0.803524812193034 1.59580947451886
-0.507362589898734 0.124737496714277 0.888810391723898
-0.723859626503211 0.610408540282310 -5.49676458794510
-2.16319515452664 1.73202688701088 1.87200784584014
0.423828028892039 -0.104159521249763 2.36881353576404
1.50345608024816 -0.449759405239356 -4.25698744606856
0.952288790276709 -0.734671146580037 -1.18610060315373
0.889989742259642 1.45666516439170 0.557407519954387
0.300304219983534 -0.882403074819528 -8.585313657875544E-002
1.54624977242209 1.93130262820478 -0.495782497294697
0.994282558743181 -0.348929898084825 -1.44417361502905
-2.38960133606951 1.75475850694782 -0.794407006249295
1.433877153655293E-002 -0.441850145159738 2.43502070905147
2.885389455646359E-002 -0.130280085014395 0.432987422318586
3.14786337641612 -0.943329189121151 5.596626571923704E-002
-1.19336398866896 -0.782270532382985 -0.462333136456368
1.12228399074244 1.57499259178974 -3.37160683873705
0.627141410853582 -9.745255085707127E-002 2.39627648613187
-0.285607112924374 0.932790304966569 -2.02325408708617
0.974071633442751 1.52745243587282 -1.45864559953541
-3.25265434789648 0.424078000383731 2.030738300764283E-002
-0.231053529107656 -1.94877241613892 0.564732748886531
0.780870930068222 0.735159139437084 -0.206841059610180
0.143728554796484 3.66233915724484 -0.502977069724727
-0.591584503164909 -0.522483095719661 1.04206282939817
-0.639196899839637 1.12089837570717 -0.261758691624471
0.418566970164674 -1.08724381184826 -1.39277158444362
0.189119599060340 -0.667489229482538 -1.22984167362371
-1.14643601436559 8.217762222959463E-002 0.769484546364564
-0.891416322583103 -0.275405525206272 -0.280435172012547
2.99863237510489 4.702170715573636E-002 -0.722877290107905
-1.11944696056120 9.619779538365139E-002 0.193652732851767
-0.661623098486927 -2.35987775027996 1.65829118807784
-1.45021410755670 1.42226598394099 -0.532850714718862
-0.206013997047656 -0.283613662939042 -0.185779296400491
-0.558834770548425 1.20028613424946 2.56673726099542
-1.14906620922292 1.80195421230452 -1.45835703763607
0.770157855851895 -1.22057415267788 0.632906921594707
-2.67512753199256 0.740610565685219 1.58701554594939
0.988406419256035 0.365414982401147 0.906799721205352
-0.199626261759009 0.617369809387624 -0.912795199767680
-0.278167906639834 -1.19613123841237 0.410901710494595
-0.511786728033960 1.87450477332995 1.60144770157394
-0.269669932097010 0.839625106078966 0.155155119963307
1.50981093446184 1.20764579436518 -1.74482218967460
4.50723178788132 -1.00555635993289 3.64146251432390
-1.41544372847997 -0.325024323395361 -0.259931641065458
-0.898309649380285 -0.697906007710503 -2.12919021352757
0.573945209070286 1.88858812471664 -2.55357591582112
-2.301164661923794E-002 0.302929686092734 0.813356095762727
0.261406076409182 1.14727411999176 1.38721640379468
-0.777817349480701 -0.384701575482051 -1.98164897146470
0.171924171310964 0.667056417240065 2.864422582074441E-002
-0.832727463140923 -0.176082672777105 -0.230237555837490
-0.959346213508049 -0.425457292017366 1.84982817899209
3.97878314821864 0.467288512520836 1.62325913692225
0.155049303790019 -1.87012891033782 1.36465183297030
-1.40399759539797 1.945777369068969E-002 0.177402566225967
-0.436382461942973 1.87235577112020 1.43621633920728
6.130788943562904E-002 -0.634633011134532 -0.397988575086641
1.53967977519940 0.765041497951243 0.573114934556810
1.35915201946861 -0.692432458650856 0.630652721068793
-0.406644199008182 3.953139006116501E-002 0.703934804458886
-1.16987966291658 -0.947831264582100 -1.00312249154788
-1.38077776246918 -0.289889022600120 -0.881909352970747
-0.349881397111854 1.18039576969949 -0.556102037953914
0.972607957699702 -0.274233536296998 -0.637631009437876
0.844206520706736 -0.890479481082006 -0.128581749237770
-0.688946500801496 -0.711690465399911 -0.673567177727276
-0.323970455636617 0.135755024082099 -1.44581037258999
8.421718187875739E-002 0.602596167672045 1.32136543664711
-1.73757407487487 -5.480009690543533E-003 -1.57226391495599
-0.320109850631870 -2.49855120757827 2.09194980846194
0.224693804828546 0.773243899050170 -0.700275041946201
-0.239327212603599 0.498936211027487 0.115336979790154
-0.818096058551463 -3.64847096088421 -0.532337904616241
-3.68265660087157 -0.643249287994263 1.61824936919790
0.826727167401841 0.158671173593279 1.19229731776568
1.27717391401427 -0.712612105699630 0.469824704291638
1.66334747241327 0.563804901676646 1.30691777251499
0.623235770710733 2.21219040683628 -2.50714230097693
-0.568314268013906 -0.790250460505295 -0.883845275684600
0.435233933319088 -0.775428755426506 0.579964966250477
6.221680362239851E-002 -1.58993241250737 -0.238920422174802
-0.431115289226371 0.676305621069103 -0.695368654685597
0.600678769899421 -0.214378803052722 -6.354368544757610E-002
-0.987387985363147 0.616078905364563 1.23862106541453
-0.936970506085956 0.805441559767611 1.66439431985954
1.356856736922367E-002 -0.288423946691773 -0.426020687992712
-0.310733058713104 -0.904852203336176 0.342015935212692
-0.317224957670100 -0.418947804294958 -0.948899682838527
0.138603947598085 9.403087165699739E-002 6.055096308375958E-002
-0.176419427209012 -1.12773097987468 0.374569316842535
0.396837281944281 -0.365218145207208 -0.160432788140948
0.314073600125650 -0.429714984174047 -0.450370146055657
0.217019563965241 0.589122718860208 -1.03169059364593
0.743637038863551 -5.675646277591872E-002 0.483571350228144
-0.584654429017652 5.289754365048006E-002 0.625919924533587
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-1.57894037188663 -11.8497374898229 7.61390487136951
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.237009047610928 -13.4943736118144 -6.86925268962688
**************************************************
Configuration num. 94
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.173139172575289
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.95817568612632 0.536170623150598 -9.657416115341658E-003
-3.881776267961257E-013 9.86836051392918 0.246199153986969
-2.138551990336957E-014 2.872676601270516E-014 13.9643598173696
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.67857394394107 1.93564547471010 13.5740038037273
3.78847544733625 1.19992520225044 5.38704612472001
1.13851437933285 4.03953205768589 1.72368227811486
3.63078060056510 3.68560886034098 3.66679467120608
1.07131923565504 1.74269457463409 6.82421672322923
4.09868373907143 1.57647582575701 11.8220387207176
0.940431627756342 4.14121817015848 8.79464872970498
3.59328025326750 4.12084471550049 10.5044850908744
1.06989227840826 6.67721161503087 0.336646699148370
3.87999274885501 6.12602845143523 5.34450491970054
0.673758635556239 9.06694460774222 2.09791630637785
3.24669124770126 8.64819459617554 3.75122705988343
1.44996941069989 6.78622363090702 7.21105154332530
3.65756111254879 6.37721645888586 12.2790512338480
0.596896987912915 9.20545892152566 8.74635236101078
3.38566713464448 9.73868994410397 9.90598909827515
6.19649673028867 1.99313749083231 0.118371568556196
8.56655523043891 1.91733354573761 5.18988672998378
5.81857704852825 4.52091700943739 1.67338424995480
8.47833354624393 3.48485604573767 2.54474741569562
6.19140701954620 1.96192297665449 7.19916942265190
8.89679312772027 1.50009884335447 12.3569145204370
5.78589104416158 4.73455592470535 8.74786837184867
7.35504423126854 3.79552226231543 11.3584581261101
5.86689610460158 7.06753920595289 14.1138655214142
9.11134640628982 6.53323212682858 5.33271302702490
5.61319345633656 9.43010276141687 2.04405205268153
8.06646549452960 9.03844531055435 3.83402259939509
6.39680191440291 6.81238205236829 6.56181947863893
8.44712762525032 6.41620777182577 12.5098006610575
6.09160114219930 9.29175618898087 9.13186350515364
8.36491844513727 8.88971198954071 10.8076349399453
0.607459276758495 0.739512836072868 1.51609819471116
3.65592456987714 2.22797695584234 4.17541611699762
0.990618114384848 3.27667368306710 0.342562580778516
3.30870768795520 4.69287815897989 4.93753330769368
5.07231363027091 4.05090089987855 2.96758790804872
2.65730724491553 3.87369500302798 2.41514870810184
2.50995956252576 1.12370394314880 6.34689547867575
0.178053076344555 1.76741625649384 5.44975454617166
0.336190011281450 0.896887481359275 8.00639883613556
4.39740242611236 2.71925111191414 10.5430079557653
1.30744726913462 3.29712964772806 7.39736852876360
3.83916406650173 4.78429063160578 11.9691137447951
4.31149572464800 5.11603915118810 9.35549689887807
1.99795591132006 3.93054313383544 10.1381743804854
2.86205749874569 2.46535251005386 12.5547489646816
0.440651703012953 1.31631372324075 12.7180446402943
1.04205981822318 5.66866676944715 1.58959918484822
3.56089212939350 7.03761090708681 3.97912338746257
1.12158503619855 8.18492595442472 0.809685956692693
3.82624614669794 9.61186884628858 4.94785198931279
4.01983779210225 9.11113401785345 2.35731771770593
1.68098405897019 8.90839472262213 3.40330441178511
3.08216228390513 6.74117935838325 6.62362451018897
0.605663424426712 6.51655339933428 5.79985398461638
1.05717912158854 5.73972552786263 8.37985029876769
3.12069208481926 7.03467858120086 10.8811527670680
0.867378832722015 8.27233926211581 7.45913898748035
3.88667045897592 9.92919034901147 11.4808688146473
4.48035993192892 8.90139515657587 9.11713834382194
1.80446933972288 9.24809885659451 9.76988433680685
2.41628716172156 6.54945564389265 13.3439739003016
9.85311554399067 6.89597606986981 13.3137897032987
5.88339323229534 1.11323040716439 1.50631649431552
8.10891957802275 2.73987954144381 3.89849885487013
5.77873200820641 3.56433979857660 0.377424380856145
9.06351184487320 4.88235607113328 4.99205605020596
0.110259779892219 3.29598765899903 2.85290546998246
7.42768234170373 4.64413800698719 2.02729031629347
7.60242847174734 2.25257610076556 6.51186203079929
5.21407005389499 1.46246890564338 5.98051262270567
6.49778683075839 0.907774269050089 8.33064487505569
8.31035648481137 2.42465837759649 11.0869894123944
5.55304162171370 3.40872913879326 7.77978591768810
8.19873704153518 4.85206121735307 12.1904278478842
9.43277119733860 4.30463316028341 9.42180117163284
6.88539278977197 4.33220891199046 9.93249310136974
7.85563901391429 1.52198958162683 13.6552159228785
5.32563807666951 1.40707545021259 12.8945998022005
5.33181203168258 5.96178265884366 1.22651434981407
8.26317840292342 7.42041505254494 4.26089713974197
5.90126980468485 8.52225735516855 0.731369826908346
8.52940069356380 10.0867917544231 4.99088030401447
9.08285357741666 9.19418701674355 2.63323075007939
6.47902600560195 9.13830114387106 3.40631751028417
8.05820259591372 6.55507562768783 6.69255954344141
5.55440741889382 5.97628101193570 5.47484675041988
6.03978974244039 6.15331875404036 8.00274043256750
8.41078461371477 7.29954528559913 11.1249294014222
6.14386991787260 8.42279621862175 6.39128965397552
8.90886322484506 9.83440183157199 12.0696632160879
9.27302066068683 9.21863404636183 9.50994819393134
6.69885660076809 9.22604372892443 10.6634793198731
7.30282823052574 6.75149010018865 13.5719540344035
4.96472085852709 7.08495366752084 12.7586729719115
6.80187076571266 8.28751895314141 8.35233071815492
5.62582765635552 8.69657733663099 5.54054273038460
8.46853496980580 2.49375854177176 1.37119227316916
9.78617453643543 4.55190456659004 4.44474113199735
3.31986752122294 1.22653810214180 8.96875184543094
2.45721551494293 7.77691615870380 11.0480564095436
0.184152936552701 1.35240896673176 2.29624238879154
2.31728094922150 0.965769367828761 0.388084245803325
6.23585710406640 3.56043744395926 12.1710285810506
8.52513893860392 3.94695927686143 9.12681463473021
==================================================
Total energy (eV)
--------------------------------------------------
-777.452429125919
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.905185471135048 1.04135260234736 -0.976202259588558
-0.940826646761300 -0.957575409788758 -0.716193326936949
2.03740111946767 0.415425115939955 2.26035229378454
0.707613894210460 2.83600833966421 -0.743384004163104
0.467870636831638 1.42836098209122 0.267447665228354
0.111347014675567 2.47967991662146 -0.188546422130643
0.107621150479956 -0.528656247215598 1.29880692615805
-0.787986847990283 1.22259917618115 -0.897614117136392
2.63754336733511 -0.824549047589470 -2.22186136926739
0.422933520071306 0.883186320413548 -0.990253073034206
-1.24206504234494 -2.04423098419850 2.17449235839237
0.531204725349951 -6.312872917352304E-002 -1.12868133440189
0.767698792064726 -0.931674958833662 -2.57904073613607
-3.39783865791252 -0.719452507677108 -0.190531397107310
-0.861417353643243 1.19634375083603 -0.570455891922065
-1.52554853498766 2.01554126064696 -0.485050164428564
2.31288536516635 -1.18913992247202 0.458272019475877
-0.707213698691901 -2.12314274873229 0.511651406717260
1.84204625459819 0.419633021973324 9.850781119337897E-002
-1.13523842202352 -0.238995103552125 -1.77368618336786
-1.15007127161026 2.29218174944399 -0.578970456071956
-2.03208036908011 -0.353568959772848 -0.902669426109826
-1.01593104088398 -2.444817222608914E-002 2.225843906888257E-002
1.37785734886526 -1.92971270577701 -0.593406953651117
-1.02677899597664 -0.874850564593992 -0.874515986288809
-2.28692604720676 -1.43396361401888 2.03228578171930
-1.24552925657367 -0.790325917640127 0.506100465051064
8.363932151855049E-003 -1.39985108207364 1.16766873359416
2.82495870356784 -0.239432740098872 1.31265655616961
1.62187524270265 0.924535079035578 0.593212432162658
0.626565447917247 -1.20504680295865 0.128302396815145
-1.34060186424616 1.33116212428271 1.43930576549139
-1.60886926226117 3.55422360397156 2.03376926303005
-0.657062489888809 -1.49313685992623 0.143155571566219
0.599242973673686 -0.599346702581995 -0.830321442450465
-0.191023343970797 -1.70565499381582 -0.652217829308498
-0.707122434315696 -0.694476039925206 1.58110919256951
-2.16141545505053 -0.212822834642985 -1.03230492087902
-0.578628018583292 0.550945409233625 1.00893679092739
-0.390751379422102 -0.320176900737330 0.634360491473540
0.311198448061010 -0.728439291175794 -0.426446828508277
0.366674113195350 -2.62154792901353 1.47958780026171
-0.200998785706412 -0.646240644149274 0.536406672924027
0.280960437871454 0.740759018043636 9.758737743795379E-002
-0.230928668206093 -1.69248804566195 1.10151718038385
-0.730880669654357 0.134593952230778 -1.86667458095820
0.339699240314956 -1.69126944921001 -0.405299467391734
0.929998034975569 0.331409663632336 0.165246057055609
-0.569024156404688 -1.06301721813610 0.805303636247407
0.120984394972762 1.18500634771795 0.961692781767311
-0.507133426903163 2.05074544470495 1.41307208370062
-0.155134777913850 -1.82752112291431 -0.544406136948312
0.651895800889717 0.116133524100680 0.569111110202617
-0.351554907811594 -0.407007213104745 -9.109319915623321E-002
-1.47292666372666 4.713512003921361E-002 1.23358278385556
0.426135741250614 -0.494190875669709 -0.173697332980029
0.422088841415171 0.115006246723996 -0.204281468352321
-1.10279078098210 1.66821723676162 7.078547398496359E-004
0.874910413906500 0.292668046469480 0.625525693352266
-0.915358759530748 0.744575957368563 -0.216809966025201
1.31074225843936 -0.327578987731332 -0.590840637752337
2.21805044096139 -0.552263842929282 1.48556156757373
0.131054704653994 -0.233379248629596 1.00639259196255
-3.17168117554773 -1.32176211607710 -2.08691558953375
0.316584548352433 1.69883712771648 -1.34485298513897
-1.32213052728517 -0.771295438464336 0.382279238507301
0.135266539085902 -1.75768004675554 -0.287192138672900
-7.066648157266973E-002 2.29995356282450 0.506870123734510
0.798207204873052 1.50606042993782 -1.58605407990778
0.966369356710194 -0.239595057960042 0.983333860023212
2.28340453568967 -2.302097649518913E-002 -1.97819236630183
1.31856331850239 0.236511258282301 1.83795687077455
-0.806554988228575 -0.665603226841713 0.931382424553354
-0.648355888463159 0.559110939111181 1.39715164298486
1.07730236493268 -0.706492755979757 -0.306582051836766
1.67059886456992 1.24233431716336 0.511211505049134
2.912890337846423E-002 -0.105119189919096 -0.844222130007665
-0.896431915721895 0.836353760965719 -2.24697493122421
-1.95636056553628 1.37398373589828 0.162049123330062
-1.27122220177697 -0.318218381364984 -1.40114714313240
-0.461343988433717 1.49413766878011 -0.575517726442117
0.372845096785542 1.05395571319957 -0.211237825366586
0.363425848686068 1.83285167217271 1.28058442546073
-0.477432456914616 2.24714571943746 1.00460371573444
1.99617826070124 0.410808006613068 -2.21348108940195
0.558743633589796 -0.239435259194925 -0.110828924158910
4.355978349069702E-002 0.252062797283162 -1.86883087487723
-1.92921027938874 6.895064793585681E-002 -0.578927957239307
2.931763188633125E-002 -0.620177835848066 0.497273984081687
0.283125886737582 -0.459225363821166 0.615869030320034
-1.43888853172354 0.594032828021217 -2.17439838579658
-0.197212653981673 -1.32589899418856 -0.949572177256670
-1.17551890178732 -0.419621065483505 0.306031826809102
1.55074886261160 1.329181173098644E-002 -0.361171828156776
1.29435211391910 -0.146706255867436 0.133698363974547
1.22773419780288 0.554048951270077 0.909540444606976
0.203943686253299 0.236902650940623 0.526642973387638
0.900818410167829 -0.462617112418388 1.71810659289865
0.109440910862002 0.634023961961741 1.00862560000692
0.559242293320884 -0.231925409843663 -0.220772550100216
3.597702709546806E-002 -0.632789772873746 0.470531968019412
0.686214752199544 -1.41363826188676 -0.253132388927488
1.45634583767042 -1.91942884861496 -2.44172057828661
1.13827608487820 -0.712434794045446 0.592669895237698
-0.945423989160505 -0.378269102846159 0.445512105322352
2.07841976805814 0.876213380371899 0.114642664220227
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-41.3307650146504 -19.8567730617841 -22.0401695988128
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.33715482104554 -9.59310840507348 3.25375772693384
**************************************************
Configuration num. 95
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.161920317612592
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.93114032479050 0.564842547741821 1.054977525301108E-002
-3.806292406831772E-013 9.86681570776837 0.253196025007587
-2.155979014532083E-014 2.879778126641231E-014 13.9600740025780
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.69638273140668 1.85472793581911 13.5785043438188
3.77284128097881 1.16062554064811 5.45010613650965
1.07727724140103 4.05195375914615 1.75428057941317
3.61745733172973 3.71209027492455 3.61577742122808
1.03146080307351 1.77277280022362 6.85082594360105
4.03804793362527 1.70272118210469 11.9669503998826
0.997779801195836 4.18911066029971 8.81034385634089
3.57869623397281 4.15126912869688 10.4646636009320
1.08166332569880 6.67714820121945 0.307805037513823
3.90492806926364 6.16078886889596 5.35805931929666
0.607215734995392 9.03245403312913 2.16725123475336
3.26587233637146 8.69440808245211 3.75304500231239
1.45862934905140 6.78085358419210 7.18468132025531
3.46623880164899 6.39836605871803 12.2634473709586
0.599977794992292 9.23213473359000 8.72722581904587
3.36342984416001 9.77474134594144 9.88311745705788
6.22541646592743 2.00301741135416 7.290241998616435E-002
8.51607392617946 1.89670996550676 5.19217081907967
5.86147688964127 4.54641560988794 1.65123685585630
8.43823483692077 3.54376861575481 2.60906786267342
6.14945625901929 2.02715993871755 7.16432398663451
8.82085223300971 1.46496773620384 12.3460778931408
5.80587441011679 4.76234903888683 8.72391592521877
7.30365167831545 3.81070000877372 11.4125396526496
5.79361101261960 7.16243890075678 0.197063705005169
9.05859099132588 6.54489148617827 5.41946086765334
5.62284402206834 9.46926893218080 2.10406185995777
8.15303297750078 9.06350141546222 3.91838377120920
6.50433400253521 6.79619788384727 6.52942544400275
8.52047165701870 6.47797142619004 12.5557655297219
6.05364756684454 9.17648194114642 9.07511878539512
8.30243616921699 8.89999340933534 10.8133843914434
0.525235880837064 0.745478540879558 1.44100199649054
3.48815893529876 2.19147897708255 4.18955050679831
0.984921036163691 3.22205498703125 0.317634754738715
3.31604610458168 4.61510667493416 4.97939826290295
5.06480566095467 4.10973071846381 3.01237424757079
2.54275231754863 3.81444510312673 2.35077949791002
2.47799480504170 1.21161326266179 6.43908356149118
0.177594031215767 1.82024053656679 5.45552817361048
0.298955404814078 0.861601854830028 7.92863278370278
4.32133922331818 2.70624686578675 10.6687383886112
1.27305431453421 3.25237534617017 7.47686749205254
3.90630079159518 4.88888787127729 11.9652379194470
4.33639178475254 4.94739003118893 9.35777111808322
1.88356745314609 3.89197188376838 10.0923847925732
2.75524195132232 2.42748483550839 12.5664580338175
0.434283857012684 1.15554177950051 12.6971622730198
0.906477436555730 5.72115939102159 1.61840668345438
3.56798015683212 7.13817820909660 4.16229505119583
0.998094251835832 8.25977228977665 0.833703089220841
3.75571912547504 9.49333050695627 5.06174197976681
3.98519426654031 9.25803472745036 2.36465493004703
1.62380410612476 8.83974896113832 3.46949503609838
3.10199378366886 6.65233772697366 6.69888571204557
0.646649265897787 6.52798907139740 5.71720795856448
1.14616294223586 5.78211744901886 8.39917363212918
3.22978229278867 7.07887973305593 10.7641016487674
1.00434382266262 8.32570962298924 7.52169067346962
3.77145934395469 0.287804159618112 11.1633744576266
4.45065243817410 8.80484372742585 9.08158351394591
1.83427536939072 9.10924101073739 9.79339324317084
2.38783176377341 6.41602983655928 13.4408401594373
9.79278360162185 6.90672879020192 13.3726147970807
5.93986797397054 1.11661663887380 1.40953702624323
7.85953407261908 2.72582855736306 3.93356401848786
5.56588663756423 3.47685321564022 0.453467306204844
9.10889025548095 4.99181133618926 5.17388784449775
0.149971885070235 3.37037214354443 2.90408773807840
7.45532371262613 4.75026315550235 2.14228016018823
7.69590638873483 2.23856320962619 6.51632599027088
5.29478792786618 1.36134527699552 6.01546267218033
6.29942969457369 0.926770288398169 8.36389540349937
8.25711359843966 2.49112342718545 11.1875201991961
5.65901830146082 3.41244048172144 7.74656022085078
8.35690062624566 4.90909078814514 12.0881821256151
9.46211977972498 4.36175797045717 9.50066502674659
6.86883971251279 4.36955261810818 9.84108117716416
7.71081772494489 1.63920148060241 13.6092885869223
5.27331782463077 1.49472853608721 12.8895466937775
5.34507676421123 6.03450368880682 1.31798328295285
8.38964902431491 7.51420804283079 4.32579497997009
5.84856969199322 8.70240209218559 0.735637996066532
8.31783379040289 10.1115409389142 5.12397553047741
9.00850293935009 9.34311679566140 2.60719021218864
6.58606739135279 9.15753003520234 3.42745461566405
8.09632805663763 6.48821880898030 6.66789256914707
5.58022477562336 6.02753326479206 5.38244196085756
5.95591259757488 6.22832290086451 7.92256614567114
8.34678146770276 7.30723256314234 11.1353990394328
6.11464717473942 8.41245574399501 6.44953216207174
8.80367428590495 9.81802581362538 12.0160844191365
9.18926513807198 9.20283485605861 9.48988007058261
6.75240031404152 9.33693667425010 10.5976032765407
7.28468229856720 6.75456149339185 13.6666933051237
4.79279286241382 7.13968583203005 12.8860053566020
6.95629010172844 8.19956963588350 8.47105879187536
5.79924170784200 8.78936266211825 5.62289081530604
8.38873844239558 2.80448987059956 1.36186495937696
9.82362288320640 4.78927249968062 4.52878624782694
3.19239904097641 1.01667192220497 8.78117253935326
2.35168197423200 7.54669317913895 10.6245820671919
0.511263386224187 1.51670310426939 2.07630991320599
2.65800672601967 1.03616368461961 0.442592039031885
6.02332703303661 3.47122729412430 12.2365559149179
8.83733546784649 3.96533510675924 8.85335313357560
==================================================
Total energy (eV)
--------------------------------------------------
-778.118110325970
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.98545331438851 -0.739088687319285 1.86709600468137
-0.754011985970113 -0.242981844689586 -1.52837659485997
1.52322238121620 0.855673124053461 -1.47602418141295
-0.702314636264683 6.254222525818630E-002 0.263591717471823
0.394000660312461 1.47266027583558 -1.05142639883078
-0.280640196151209 -0.173265954547538 -3.97322730030052
-1.87716654087611 -0.505249851666964 -0.347222714015231
-2.15384166894602 -1.41166018302895 2.51759251208311
-0.261038632323452 1.38335407678417 2.00290951045676
-1.741239234315284E-002 -2.20987577699300 0.548154715970988
0.587788703932161 1.53064167584854 1.17457794447758
-1.18782868044950 -0.329577102510015 -0.668912677551576
1.28272827311144 0.392081727194046 -2.98877756292180
2.14420960264846 1.36889512676240 -0.576032693454613
-1.38756953253625 7.724229773703277E-002 2.57834648893856
-0.283159697412413 -0.730999802742514 -4.405765247090862E-002
-0.800911240019130 -0.361683686302059 1.99568497827587
0.547190927573145 -0.408780557164018 -0.257672903190940
0.301029211968351 0.477406127939416 1.52302046994162
-0.280539104983658 -0.575930269159016 0.727864017423432
3.20295562458494 -1.02009682787913 1.26637657842465
-0.818686043484948 0.276873235788716 -6.985896265214953E-002
-0.624821639143964 0.302770017924464 -1.44689982180480
0.395544160657359 0.990332799607792 -1.32501878106839
0.487088911646561 -0.341458135305430 -0.999979660180765
2.02374077932690 1.43167691240514 7.089288902841119E-002
-8.970119368918711E-002 0.952458973929779 1.02734470115515
-1.51925655453809 -0.414321030349268 -0.232614718810764
-1.14398928164385 0.573451460086502 -9.698885488752775E-002
-3.46452881018940 -0.710924603394501 -0.451626923382200
0.920890270304964 1.80836433573257 0.510700538289541
-0.704810049823278 0.168759099794923 -0.584676473395094
0.385920924077651 1.04542792735089 0.672215880473835
0.449516162229991 -0.540861450798769 0.294536656727802
0.184539173844734 0.368210232591611 0.928671805598024
0.522331719992783 1.07053990835366 -0.719603353914205
2.690829144343402E-002 -0.375118617690231 -0.181633343829004
1.61241137625667 5.018495792792861E-002 1.19758660417482
1.64713818156404 -0.313845606236857 -7.466204900445622E-002
-1.54017815185147 -0.907881784524635 -0.355052794060143
-0.312124264226763 -0.783758220189020 0.965125964066492
7.341411565941777E-002 4.238755742666690E-002 8.918881077756358E-002
-8.090845624874041E-002 0.695147752493474 0.413682146160674
-0.898792130957904 -1.41786798418313 -1.62053293978836
-5.458862213565435E-002 0.868513722044907 -1.33674631183543
4.22369075448588 0.568453739000965 1.48876879020959
0.311360900500234 0.795829325428489 -0.933634216995174
1.18511370787734 0.629062741612066 0.841146377697792
6.329957340765847E-002 -1.70677016094612 0.299087685699201
-0.353110275935605 1.45092450852314 -2.03864828056805
0.540307657327409 -1.69745771817532 -0.900555177206010
0.238623412342032 1.19840744898726 0.576568272726244
0.691079272626716 -0.552848058928087 1.53674715053552
0.319341466070632 -8.965382003643096E-002 -0.645926381778369
-1.24925522342771 7.340788589731606E-002 0.685169687209355
0.150722725086323 -0.126315027601563 1.45398313410358
-0.161635749237087 -0.339828082122267 -3.931060147181677E-002
-1.85771391757537 0.117532048398813 1.39306135532817
0.882532366194759 -2.08957718220259 -1.82853381628660
-0.429158872058652 -0.421651733305673 0.390505901627171
0.495536774780708 0.563933103470260 0.634632261448958
0.380058120103045 0.153261784088519 0.750286452561689
0.335279973712469 0.111818166472140 -0.196661573415539
-0.566951360832959 -0.210122480725814 -1.41079942143371
-3.187515507398529E-002 0.896139380952890 0.657302387487531
1.00115335322161 0.103654229268639 -0.833775778761012
1.42647147124553 0.287266233645894 0.381498329066398
0.806293635475887 -1.70091874051413 -1.75552734934203
-2.30851491191590 -2.463266808878716E-003 -0.378735446539274
-0.713184478522728 0.120413732058507 7.092773319901033E-002
-1.40888910517101 0.112772132603321 0.982425062959242
-2.40260602017653 -0.199440200004762 -1.34295253156349
-0.541836652992714 -0.793760810297339 -0.324433330299509
-0.262153848103396 -0.343849675073577 0.373730059010122
-0.232965763005432 1.88823626620473 0.113237173621126
-0.479094960717920 0.186335871669629 0.516192749240514
0.522776917160557 0.248156442978435 -1.65004624469887
0.695858371908084 -0.276003854379905 1.93416149914548
2.16753154250676 0.156530691857672 -1.05203896572014
-0.283974366213411 -1.07854047213345 -0.464314068508301
-0.248597459375168 0.962511480940200 -0.645863551629343
-0.110831876035022 0.129730653028400 -0.324025260893933
0.530967401634963 -1.90719505541042 -0.585639491657518
1.00063953226539 1.55634812652981 0.549700007090955
0.430632130965358 -0.305375371643928 -0.312741787113371
-1.30693998530938 -0.237371443824141 -0.779657661329096
-1.69514472008763 0.874912130634485 1.42768173339777
-0.441958362157491 0.365655186183131 0.583203725775256
-0.172648130937838 -2.35142899569344 1.94847181378359
0.575383298534285 -0.142220518816820 1.02016870773417
0.622149265927791 -0.819421169977926 0.376851975274444
0.514137045686375 0.324431971254755 1.28560920612929
0.892041067537130 0.341050747982912 -0.682383784041974
-0.847160310953026 -0.590254603647985 -0.585873319618509
0.844392794754390 -2.423500778895310E-002 -0.933582390204211
-0.358364934002485 6.018676298081922E-002 4.072463775933983E-002
-9.598287165609341E-002 0.117339428182155 0.111669294768863
-0.307034675680519 0.161891396408571 -0.579279662486241
0.436402334498741 -0.699717603254195 0.122118856284521
-9.865722833451641E-002 -0.660048601213839 0.190313688359161
8.153933816451034E-002 1.41213655244286 -0.487109787962561
0.849553209437231 -0.374514798442712 -0.100363243635844
0.108075212987286 -1.23805012666374 -0.421541842249984
-0.627807446741346 7.151209396814140E-002 -0.195929660608744
1.61806236397729 0.907207876053889 -1.00520659676209
0.132921313837999 0.280797576494642 0.473209173714993
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-30.2602929898951 -25.5075394602269 -12.7338631666782
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-14.3246583047059 -6.92761453355650 -12.9212025157594
**************************************************
Configuration num. 96
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.161920317612592
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90456786494799 0.582465782089791 2.657166494228838E-002
-3.758457615473810E-013 9.86538541885908 0.264030332665356
-2.194115593650466E-014 2.900251813893613E-014 13.9545111140150
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.56854439883823 1.84315431138387 13.5912473036912
3.79852873042982 1.14362728631112 5.38022412167534
1.06968053087806 4.06022794734865 1.69912287920899
3.55450740854152 3.71926486599814 3.65361738261070
1.05911177052498 1.81254085558127 6.79829042062912
3.98813863304500 1.77079462084236 11.9134922978097
0.987072913074144 4.26355055720400 8.77498519073055
3.45829212253019 4.18280891700802 10.5547995126657
1.04812773651562 6.77260854630244 0.375421507799809
3.85737600754741 6.08005833865079 5.37813557427331
0.637647369431736 9.10706401043593 2.22090402351322
3.24092904301609 8.71869372385784 3.81376879317142
1.54667111851509 6.80515640277449 7.09646737462474
3.46059759869656 6.41825224300584 12.3186064751339
0.642501098178231 9.19505535795535 8.77951099150761
3.32535591142943 9.87158203671116 9.81623193419809
6.25816733416195 1.95415396169143 0.110687193053759
8.50243365663850 1.90864195191683 5.13845873736548
5.82666395234295 4.58989195137798 1.72957233458878
8.38752817862155 3.53794049175656 2.68092619102857
6.23546671940614 2.01971194943834 7.16494897461508
8.79317686305276 1.52661764284478 12.2717566065206
5.71917320098885 4.77268987182628 8.67958090102588
7.34539117400894 3.98617547087219 11.3862334348769
5.74763806161085 7.16392615283239 14.1231898909371
9.05163383170983 6.48658605714063 5.44212114222633
5.57956997281107 9.53499575626662 2.11816093852107
8.12065412983644 9.06965453282427 3.85384240089861
6.49446343110358 6.75954892649129 6.61897000363939
8.37075914578758 6.47480928882467 12.5365756330723
6.05165313319116 9.21138074538386 9.02919873687074
8.24881814200789 8.99604654439320 10.8058339138540
0.494762614590103 0.697635499178878 1.39058203456939
3.40001199021953 2.15600764229820 4.15324289669503
1.07906793535203 3.32695351151308 0.282481462456751
3.31326955453435 4.64736544406492 4.98365653059677
5.13098523749259 4.11161720746121 3.13840627583541
2.57910688003613 3.78541190231304 2.38851204816368
2.55168909018059 1.27145360587624 6.49381682621927
0.119443648243551 1.76678815410446 5.49986017631149
0.249935337099548 0.775739477133064 7.86056627038592
4.31668480204128 2.77223821401031 10.6530998002420
1.37782255433770 3.13067176120336 7.59183122791126
3.85486700795129 4.85893154089101 11.9469265792206
4.20764097150505 4.91051436989378 9.24009092444656
1.94572324191890 4.12933539227914 10.1037112729295
2.76520826904783 2.46726723476748 12.6689315360091
0.483520855134000 1.18827549554156 12.6150881330282
0.924977660848784 5.65182317591501 1.65819041429194
3.59702548564486 7.23868450067426 4.24678877073626
0.937228848407301 8.29370346929878 0.923744823073234
3.72565054186659 9.48207877911120 5.12542793149515
4.06284611639167 9.36412406040884 2.57577221407888
1.67382433671430 8.78479791886291 3.40929952091716
3.08291013350234 6.55860752869815 6.75512623986856
0.627706372350940 6.37075794529601 5.89492026116881
1.23852934800753 5.79326706543648 8.38176345259338
3.03984220858910 7.00205484964579 10.8962622875234
1.24716949747946 8.35223824234181 7.42819133639582
3.72570788292806 0.319570861101831 11.1588639140451
4.46051916427558 8.90879187284515 9.12823776380864
1.86871197601375 9.07229954603336 9.87433950284812
2.35335315339101 6.43691685546653 13.4822448510268
9.74956142581471 6.95253074562592 13.2713948465669
6.09202188627771 1.23240851264228 1.50793377507362
7.80272238267459 2.76888719949624 3.94197215883832
5.62662322541032 3.46464501256732 0.553599047512889
9.09538164770783 4.93710330477414 5.17562359757842
4.093234077554996E-002 3.47785742907097 2.90328897270563
7.43556146462471 4.78148422705157 2.15089400697585
7.65163980492102 2.37746979050503 6.46335737159073
5.27008199397413 1.36065730850923 6.07248795208357
6.20840926775634 0.840234957678361 8.28358695565241
8.09053347736854 2.49150941638255 11.2475609766810
5.64821028653796 3.47836216257857 7.75018509430109
8.46222134157359 4.96781449713772 12.0102706717837
9.52052006325142 4.39978895437602 9.42665818378024
6.81175065429282 4.39598456687719 9.88065401309502
7.72621796020597 1.67707050203027 13.5008742704980
5.22793014244265 1.48690559232719 12.9476031833374
5.21928353797015 6.04209009178507 1.25441484852807
8.57330363511761 7.57659442933949 4.31274958734475
5.76201960660826 8.67074061208520 0.762599272489019
8.26129242262546 10.1905984778786 5.17949752455549
8.97312053865007 9.29756878177064 2.52446566824009
6.53959544965300 9.12800364469946 3.34974062829818
8.06086669634999 6.50760958401535 6.77059025118810
5.46130991067542 6.05323538575850 5.57296605918388
5.99519711152685 6.16093290950701 8.01937811363498
8.38830912462728 7.42440417265561 11.1726279754691
6.15210071946346 8.37342282217784 6.34611919719513
8.77635141896358 9.80723132353903 12.1145545669660
9.26613745396609 9.09472271848302 9.50547928454855
6.71895160866677 9.38373593827064 10.4851535808685
7.23426398656934 6.81237001359451 13.6440564896699
4.71727709584027 7.15507916824008 12.9760961010156
6.98741191598446 8.16374700849314 8.34326404816114
6.00552433159382 8.69809486446384 5.46875239360935
8.60735239698126 2.64672453049050 1.56489290188391
9.78547022840567 4.51632190111117 4.65988234603480
3.54723631476641 1.31314843335370 8.80703674929141
2.21813656801827 7.34504094491527 10.6208656480367
0.408407115167892 1.34911456007954 2.14722960176637
2.50966523562833 0.872379047438832 0.334186853969726
6.11741833483729 4.04286110164582 12.2556604450147
8.83155250300376 3.97430643484225 8.93407793876239
==================================================
Total energy (eV)
--------------------------------------------------
-777.594080833351
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.83820794721437 0.361652414956157 0.658002212323872
-0.966305847419930 0.677741197846220 1.59929530154526
1.93233316145416 -0.184715228242439 2.01428485924190
2.06778600409753 -0.656075265119895 -0.389391899569710
0.455318498936131 -2.25184655865950 1.56301297108496
1.31103176184072 -1.24296143044907 -1.11894184938158
2.03266421024387 -0.952174272089815 0.202294381188383
2.33362074834391 -0.110318612659294 -2.35679598038986
-2.19856990642572 -2.18076029555644 -0.971690929071607
0.324271996163230 2.40991331112586 0.975418208723904
-1.08535462821776 -2.04591027235346 0.811918143767840
0.269170183986473 -0.126833774231295 -4.595549251248655E-002
-1.386191317769413E-002 -0.541967337218700 2.23791504571046
-0.112767005998146 -0.995411916112537 -8.648122887858603E-002
0.392314125807125 -0.747609541173305 -1.64351786297328
1.14595581872329 0.738754851919618 1.27086969260818
-1.24403445860660 1.96156197499046 -0.407281812783170
-1.29605800609902 0.626192056812261 1.90060981516102
6.997462404749275E-002 -0.106095354640805 0.306171540773144
-0.270839926616387 1.44773829148185 -1.74379245430248
-0.474234079820059 1.03776999070147 1.28302665548960
0.560042582615931 -1.54586545052238 1.42331175776551
-0.701069285883903 -1.63132893709029 2.88050713915301
-1.14175651705259 -0.929462522821881 -1.43381364153923
0.860182297419783 -8.828541693805082E-002 1.84920230291700
0.660058429973794 1.85346570360803 1.39833305238813
1.53893689884270 1.40653988278489 -1.13642696822454
-1.29246138025035 0.467777517878011 1.44452099471750
-2.19977616963148 1.62003629360192 0.140056298146141
1.83920049461555 2.59085410448196 -0.343095713010073
0.587406618855520 -1.75516559534177 -0.723760236976291
0.755153304430387 -1.04696483063514 0.228351068240348
0.133158543807438 3.90981644603582 1.25777765172952
0.761554820256442 0.195705279668848 0.182619389251226
-0.801401195450501 -1.27304616587569 0.119458094428790
-0.873416780412382 -1.34357759986089 -1.12678313357931
-1.88208826415317 -0.340999712705670 0.162205941178257
-1.12372013380995 0.465894357237626 -0.464549195665730
1.18487583647399 -0.411606973500896 -1.22295043850994
-0.207381603438491 0.126543056221423 -1.65832646808710
0.838608753729711 0.193133220801605 0.187637662141745
-0.313480879210738 -0.143418881896854 0.450815499473054
-0.438052580439757 2.92689917256129 0.874643501798677
-0.195889817431174 1.47844682157151 1.34857251129660
-0.471449275450741 -5.376796793410892E-002 1.20560894254744
-0.908050256680743 -0.724314702925133 0.123502719156893
-0.405680751493741 0.150738030549927 -0.553780470641723
-1.87796781838539 4.273532239039127E-002 -0.394911021695933
-0.241277813738195 1.95096722222808 -1.19202263047352
-0.100631250316392 -1.87879669673266 -0.702950703865101
1.28139095810940 -2.17605825455985 -2.15781882091697
2.006372097239463E-003 1.10154264733584 0.627865033282986
-0.856280962789718 -5.889483589659159E-002 -0.121352378900989
-0.637607228407587 0.540097259021169 0.345810557963970
1.50150436362912 -0.232458872269537 -1.20616436957761
-0.923707157205323 -0.326973076863549 -1.81981694471178
-0.486172579542606 1.09129354953089 -1.08307353333442
1.65284493651026 -0.414891325256856 0.429362601237586
-0.856798049175877 0.635772137909175 1.47196321542526
-0.657873111577249 1.283335624825787E-002 -0.394910649976157
-0.188453102111999 -0.660143479407402 4.730404884017315E-002
-5.674331512430324E-002 1.30150036594263 -0.540110238172857
0.125848476298239 0.320200647062370 0.578171589418469
0.780737301141394 0.174784851722104 1.29155188672160
-0.968573978465766 -2.70763745367912 1.82696920318980
0.455175223743112 -0.741960742658675 0.572353262504656
1.31267361871419 0.246839502434793 -2.402109936553332E-002
-0.707544319933575 -0.898070730295655 -0.240420469889599
0.421736124325863 3.233714912594747E-002 -1.04156448782924
-0.166133755952510 -0.570989273403737 0.169686076270881
9.677105165670245E-002 -0.467676302136788 0.264480910177386
-2.08331715505941 0.174943893221379 -2.00636167270847
0.960407340446001 2.82507538527580 -1.30358718710096
-0.433949809414649 1.88267583091032 -1.85111450130969
0.907063097422194 -2.35154432566488 -1.78694556752759
0.120236438500533 -0.117624525181736 0.561732987449086
-1.03236831216072 0.215363769463445 0.740304679254950
0.131092837966033 0.361458928762480 -5.855632226695287E-002
0.989239180122494 0.265731191510422 1.07697108998351
-0.986929962386786 -0.357607331175478 -1.18207327022712
0.638380596185809 -0.315570727484929 0.367610549852128
-0.487388660301439 -0.500293521952075 0.583514491126461
0.312286872538256 -8.402570501732291E-003 0.559894789793144
0.526899851754597 -1.80543168334592 -2.35437298368458
0.660515070225069 0.616758600263406 0.713671784628587
1.08086508595171 -0.743098967633026 1.42941422063105
1.07378692885136 8.222759956214096E-002 -1.55574266364775
0.716828690914241 -0.846046345282589 -0.558967572011602
0.245137921986190 1.13521455818261 5.885404359012901E-002
-0.876900988025290 -0.990787778789065 0.862033318144934
0.759615450341493 -0.897084527130528 1.49977277829375
8.178438812534684E-002 0.890554665332244 -0.446014018379259
-0.348856304508528 0.626392029074896 4.036967772111133E-002
0.574948715795689 -0.318942374340825 1.54225702137079
0.174776277988655 -0.522278565168037 -0.512274665619897
-0.985254444725438 0.401677512968452 -2.49432831016694
-0.974508403668139 1.19048885236288 0.971477206391742
-0.561798968866174 0.268890375194488 -1.25329793318138
-0.409832440234149 -0.362450505981442 -0.306614303781056
0.640177714396809 -0.176343589613548 -0.596058774359570
-0.963339467819510 -0.673412336581635 0.344300650055312
-1.82262971487645 0.978149930630184 -0.537289747734180
4.153381412027471E-002 -0.237661279279314 -1.01144968336789
-0.674109289857902 0.439931569480552 -7.535118827141923E-002
0.761887890395500 -0.271382282685505 -0.251508081563596
-0.912894561360742 -0.367283417619567 -0.577140206641997
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-3.72960582200317 -2.30083870732978 3.27940079193174
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.54051402666485 -7.73745407494101 -1.97434052912791
**************************************************
Configuration num. 97
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.161920317612592
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.88282795132594 0.598427223338348 3.516978845858885E-002
-3.770913658853664E-013 9.86219337352476 0.271869883521917
-2.215213221564215E-014 2.788736237474633E-014 13.9552422568036
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.59870362830463 1.82862727448065 13.5790833384705
3.75404653488623 1.20028981377029 5.38530681740106
1.20882427437276 4.11649887325785 1.74733309721497
3.58912109121291 3.72990683417524 3.64935453802718
1.08569457420310 1.78711626630780 6.82133604873382
4.00602883653938 1.73364075917669 11.8722904660515
1.01449446682552 4.27679986984053 8.79645861891825
3.51277199641299 4.15100522326152 10.6176026014257
0.923784175266631 6.69755887633971 0.384320668010211
3.80258942325223 6.06114718162930 5.34298432816283
0.673180418338991 9.08932502620762 2.24594280006581
3.25104445822465 8.72468729083898 3.84368203734927
1.63572183464656 6.80245505401611 7.22953277180811
3.45095139200852 6.45248796336577 12.3961572588735
0.684667870060320 9.10678086532635 8.70099329483292
3.34075848551526 9.81442199995966 9.79992211455718
6.25303675993210 2.04324494029241 0.145280704966232
8.42508939950498 1.89647726025877 5.16091283240013
5.80536855537626 4.59725626855477 1.84883678328427
8.31568180894757 3.61900099718760 2.62597647014414
6.16766739179530 1.96746089116160 7.14113837977038
8.73980137797965 1.63971636723711 12.2843776611285
5.56191289781984 4.71471540823387 8.77708243910425
7.34354883075589 3.99955751224100 11.3493897512816
5.71927958947821 7.14951561272209 0.281233694650777
9.15249420615012 6.47275810359197 5.45736900956774
5.66332863538734 9.47287352889673 2.14444499167685
8.12700730024496 9.00172493576795 3.91880025214978
6.44370817758627 6.78159953831431 6.60374856808231
8.44909049686614 6.54973293425340 12.4886025431245
6.06317273892729 9.22021882712764 9.00821147613811
8.24447190673906 9.07767776387224 10.8781196614559
0.591938421998071 0.846971517237569 1.53037990453049
3.40302985311513 2.17992535628460 4.06156527575337
0.974000823898331 3.27167051042745 0.287092951619888
3.20201313499808 4.66736088978175 4.92548343692397
5.03311694435142 4.05680517478462 3.17580844013438
2.62802983464913 3.99338096694997 2.37464936855741
2.57318527297442 1.36276102797069 6.46827439382417
0.176702749030608 1.75405763383007 5.38577038300170
0.355674971735871 0.731345418880954 7.91910978014215
4.40856487210264 2.76017657885946 10.7482927558266
1.26598058052544 3.23008247717498 7.61447978682187
3.82481110984698 4.90452161229630 11.9361369388494
4.12855191437734 4.91261928638886 9.27826086098454
1.93473876488371 4.24919125966535 10.2083679952702
2.82288425794407 2.45388208073436 12.6919368938069
0.361848233519133 1.30702883654673 12.6606744565281
0.770716127788181 5.75637853271362 1.63450068152036
3.62411976686083 7.15299111794752 4.15781237107420
1.05928479254247 8.26877720636743 0.887768405642842
3.68134463753837 9.51064160646268 5.19859138911424
4.08580727290062 9.39691592539349 2.60944468484275
1.71392777933702 8.83931444492228 3.47608342696841
3.16881776909446 6.50750226801836 6.75090588905702
0.784895643501649 6.20232724672352 5.93985337653835
1.12306347736230 5.81649985001157 8.30602547753275
3.00082740817114 6.94748820263770 10.8974161887079
1.41965396555660 8.43532276491330 7.45098025284678
3.56269632980769 0.342916366859400 11.1424438182571
4.46822229299193 8.84003349138866 9.12400164942429
1.84451198436149 9.22627889888790 9.82812349005331
2.25504746004592 6.45883151126941 13.5064619019268
9.78798654197252 6.83528198149817 13.1841585733551
6.11152384157803 1.19593788569601 1.64228974325561
7.80754132765864 2.73812073476076 3.90768848544527
5.85997055625992 3.55927333669715 0.644443259571608
8.95623150368584 4.81754680067355 5.10065821646829
5.849711123402618E-002 3.51774061177060 2.72818109752488
7.27592084347017 4.79651077106990 2.39250463628264
7.69291476866889 2.31058288620752 6.55378978743755
5.16597182758836 1.45361239576972 5.93442080087843
6.32873987035864 0.903574669448016 8.28998842691234
8.09965842132552 2.57519879362049 11.1049875643892
5.59300982770353 3.31163003971641 7.73086418557561
8.43635696865871 5.00988304228567 12.0322860142901
9.45536979313423 4.37553867985535 9.48840579889733
6.69417771043839 4.53087530785802 9.93618864794327
7.75705478482002 1.66388186304172 13.5653118491622
5.08275022791933 1.43106322740233 13.0218250479379
5.15343823790266 5.98367318284552 1.32256336635526
8.65851751664158 7.56567946753627 4.36484590120642
5.80186720306991 8.62312097376488 0.788137317476405
8.19962445528364 10.1082223991088 5.06948187116503
9.01323279138022 9.36150614884597 2.64016987427034
6.53730273133039 8.98336886259840 3.44168246842742
8.03871985242008 6.51496325764882 6.68522648880685
5.40051725951403 5.85506026296324 5.70480438085706
5.91372691779479 6.18842505777608 8.07898357065095
8.37465595524982 7.38127196320660 11.1010422273665
6.32125139023639 8.36356661346493 6.29448162143149
8.76172922630173 9.92472566120549 12.1495637222987
9.21464587821053 9.22694994587418 9.53771274776664
6.64613282542612 9.39363972243803 10.6545878935116
7.22796608934742 6.92068132074635 13.5525516530283
4.79315524506663 7.27179517631987 12.9047219451638
6.77108272913387 8.17421867787663 8.50829092917413
6.08313543789123 8.49940158710460 5.36881013030039
8.32108947444762 2.69282601628345 1.41371135753187
9.73346818417051 4.40682101983874 4.53200107595969
3.03882397264712 1.20888504324979 8.81971365722012
2.29231798417276 7.66707426883807 10.9767280820119
9.56892564900286 1.87445278711309 1.82995648552014
2.37045216715746 0.756995036240454 0.358959903056181
6.05943501847888 3.75529995568611 12.1103600574925
8.71076807334884 4.01184835948297 8.99245235365040
==================================================
Total energy (eV)
--------------------------------------------------
-776.823455721609
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.724237290836441E-002 0.825544570325110 1.06082897806684
-2.95117786491963 6.356160021938766E-002 -2.17882115124455
-2.90458487250630 -2.483302758202402E-002 -2.84540652410794
-1.89825801070892 -1.05876829631760 0.898805281531458
-2.03376549646515 -2.966932630466532E-002 0.833178360420993
-0.521021572787397 -2.04948366642788 1.10194790473595
-1.15156924553992 -0.745010773639263 3.11648753823166
-0.982639011064844 -5.674468358897967E-002 -2.68454589320596
9.082780582248567E-002 1.37288113520059 -2.15568625610308
1.89306968103081 1.29297029604000 1.02934725672756
-0.138907490068779 1.05471606263570 -1.19828734622515
1.79107051408993 -0.382512824957504 0.435665075136087
0.780427739931826 0.470137839892695 -3.20518825791689
5.920734722366726E-002 -0.340088286124110 -0.682566152510021
-1.25863492612185 1.55468854538644 2.32916974488455
-0.179824014183507 1.44542176958014 1.31186538393932
-1.83135529119869 -2.05865142339221 0.452183713097987
1.18440780529091 -0.365719157765621 0.467125101512489
-1.36415095019374 0.180532214397442 0.534234344921620
2.17036095916560 -0.961030549133924 0.277537580387959
0.837178109976880 1.14161814772298 -1.45470540902684
-0.168859139829024 -0.822473663368788 -0.719264044513476
3.82721691590469 -0.272435244958825 -2.92943379777117
-0.763731470354062 0.549608851829212 -0.542515176305881
1.47202502984359 -1.95392771143538 -3.04817167763435
-0.403816409885689 -2.01109624168758 1.27084866489176
-0.506234824266795 1.86609284849782 0.767537346834494
-0.999527357776907 0.179062314724774 -0.366976080293081
-1.08622244829451 -2.58751974950775 2.11027116858642
-3.12244574515738 0.302429611302703 -0.751998252739595
-0.535099096945311 1.82153762398226 3.82077727403926
-0.184081977018652 -2.56008629309470 -0.548131023151840
-1.68210887214206 0.115103057173448 1.25820026188212
0.336989497325411 -0.887883091994747 1.12213581955720
1.07819610532474 0.455945548956972 1.77546211313300
-0.769707153464054 -1.68494078892913 -0.913633036248016
1.92137335568728 0.568047006086128 -1.10700087541604
1.15652855580515 3.154688157952564E-002 0.328928670212336
0.684979486118408 -5.988967111951221E-002 -0.120085967923304
-0.674234736083696 -0.726867148903778 0.860404843824120
0.347640681934738 1.95791507537552 -1.64883166422022
-6.801867266612226E-002 1.42133277539646 -1.86723955478113
0.356250997002793 -0.847488181386436 -1.62682183987362
0.761933251016424 1.71387825432485 3.15059632950212
-2.54363866263628 -0.442062884568244 1.47391421396434
-0.360815984658049 -1.28154365182878 -0.949281947912569
-1.07436066669362 0.169332113676694 -0.551059610446372
0.906301933251644 0.450021199130411 4.229971409734638E-002
0.429447339347608 -2.45941355632123 1.39605164378126
-0.209633376358670 0.614898694951790 -0.636535600157292
-0.514553512857488 -0.636541972500367 0.250187954848908
-0.275606737743078 -0.232863809111240 -0.367809420841040
0.333779317444360 -0.532126618194584 -0.127603937551504
-1.80322101860530 9.236960584193721E-002 -0.520179616021478
-0.733198323743968 0.882521840289995 0.800009979140341
-0.968062502727220 0.800922075625436 -1.04018559515849
-0.635845234767857 -0.836915603712838 2.52279244712735
-1.56283369213600 2.02473885950792 1.02422269551436
-0.227960086215691 -2.87575943352110 -0.918420889661576
0.434565352189882 -0.419796476649829 -0.616280876382192
3.550703046043904E-002 0.639075169884133 -7.159272618100571E-002
-0.559605164350489 -1.46773301569479 0.640080091817001
2.64940975907556 -0.158267497975977 -0.608472315019837
2.22206018688719 1.33236901799776 2.38869100161296
-0.279624332209465 -0.414748664028041 -1.87536222242130
0.681859770069842 -0.419658210560935 -0.274402121683974
0.170213990638949 -1.19467446703265 -1.39715337952221
2.39492606214291 1.50678904404804 -1.23737552019684
-1.79116664475108 -0.569301313388605 0.665084083865729
1.50770399346921 1.48763549594498 0.162020517345320
-0.984792036131546 -0.843126643750210 -0.439577984537757
3.08851309716882 0.784729051622848 1.44886217787604
-0.172331813051539 -1.46029044011749 0.247458866781411
0.426483534898867 -0.631337448973845 0.367622324288685
-0.495170611192814 3.17422027118694 1.68934911345240
-1.02586830348265 -1.25979438932051 0.109990629713073
0.735684008505436 0.874705382389158 -0.159177530174450
0.351930376937754 -0.238046630700261 -8.590338929074336E-002
-1.42091988976488 1.04147082888187 0.981716295358608
2.85237483506755 0.571892522951674 1.76536242527965
0.548911897856548 1.11389015574674 -0.490544100511647
5.328548890832761E-002 -0.871413685391117 9.311136091689370E-002
0.289462291120920 1.74921999866186 1.74235531787401
0.921119761393903 2.38080216437644 1.22888557490383
0.318482437729340 0.151288216666321 -0.432502154823972
0.537381029144392 -0.805764814238449 8.930684670864729E-002
0.658904839895743 -9.045645358211782E-002 -0.681092463007315
0.593069410677845 0.724439459589027 -1.30503899738967
0.489514303978138 -0.538525850548368 -0.284621727839089
-0.333789368125570 2.27476460741266 0.118731320750635
-0.524163508973118 0.424837976766582 0.157025242633280
0.104120009185913 -0.307789638531260 -0.603836825352948
0.201540905465611 5.029939342579953E-002 -0.555478356581987
0.339600369008047 -0.336493639625157 -1.82960414565126
-0.403108506986951 -0.771933028338789 0.654646291702403
-1.60543781717894 -1.10853221331600 1.952922762107066E-002
1.39070921728947 -1.43008824308053 -0.934292305129204
-0.584284415359892 0.594327780434385 -0.605474777435802
8.266205027665009E-002 0.556995549631471 0.762255038666662
-1.62482253712180 1.08089849529289 1.27007837347681
0.844490117735057 0.113794676849016 -0.140719622125272
0.939694909666169 -0.890498111745582 -0.594134250690405
1.65371628590107 -0.955026168468096 -0.706867524554231
-0.135904280886305 0.525586016862055 -0.587215812876848
1.01859042312756 0.243969201813652 0.268914313530867
0.120809721277901 0.104276611891172 -0.473334367141209
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.211225271104214 -21.0524935288955 -12.7638833345413
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-17.1425017229243 -11.5158481677986 -7.78722018931945
**************************************************
Configuration num. 98
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.161920317612592
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.86759119474449 0.610531567469857 3.063771097848746E-002
-3.665681902848269E-013 9.86903342879438 0.288637575315223
-2.269913341364204E-014 2.902002779032131E-014 13.9423461486094
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.60292792962870 1.89593399827744 13.5772163847089
3.65533803658132 1.23357835977713 5.28772731254968
1.10036732652966 4.12154182266598 1.70886493415392
3.51109173321220 3.75514288008971 3.69424641119247
0.940279907830868 1.80308280525761 6.76918040504099
3.98321922574461 1.68386697730922 11.9125264817419
0.968844001775652 4.24116730660535 8.83513727243895
3.50210328146627 4.15866553897217 10.5901647692834
0.913860136266496 6.72230858376955 0.308089371144293
3.85375744212642 6.09918346796913 5.39046765265917
0.715883384628485 9.14448968572540 2.22957964651950
3.33303637584668 8.75962328430093 3.84603551421416
1.56936287271220 6.72560398193456 7.10634764780609
3.38737419914050 6.49719926438794 12.3255030632501
0.690665037976205 9.09086434904536 8.76416922766252
3.35890987070730 9.80151108439357 9.83537983547195
6.23883804311898 1.99822593329109 0.244136001442077
8.41956910470680 1.82096048556807 5.09587338316532
5.80175213676211 4.59429725290424 1.88617985314834
8.32103300261922 3.67859913882654 2.56237113426096
6.17685030075945 2.03181950894261 7.09307018235181
8.69711566337677 1.64190258837031 12.2607844180972
5.62643720488485 4.67457378211272 8.69394067236604
7.29633628451109 3.96559795501012 11.2959589226945
5.77359011002932 7.13232311074093 14.1124884028421
9.17076448181853 6.41683460082028 5.47652401335216
5.67143110932634 9.47423935845896 2.22722523171911
8.11914346212703 9.02414449048941 3.86599382931924
6.39837252600341 6.85140618146201 6.73888270661156
8.36307843272303 6.59703139965175 12.4022355223089
6.08257897912922 9.23392927265634 9.14869861493104
8.25605566350468 9.07310506311751 10.9233716477956
0.740320901809914 0.904518403660318 1.66141351917196
3.41999196163799 2.28574538166092 4.08244892601627
0.938418031526190 3.25070646917177 0.434498302451317
3.02471378348228 4.70778438103531 4.87044117911540
5.05236105694642 3.99910762981466 3.15670028504613
2.59741872800293 4.24959261147342 2.40958530927371
2.47720586570343 1.36205978521477 6.39683520334765
0.121417606320960 1.71220078656471 5.36972176831120
0.383255038183641 0.759720941079406 7.89922832895457
4.39145433556208 2.78907822167297 10.7597795203785
1.26050840504734 3.21235933938871 7.60680619965536
3.83318934669530 4.97733478975618 12.0833125333657
4.07491453149461 4.90699220102149 9.32225771028160
1.94684149679281 4.07255596715916 10.1433465610935
2.79008629851674 2.44262909560154 12.6764942661606
0.288800730586989 1.23742953250724 12.7119025379096
0.827601417005429 5.74314833104230 1.57500722307330
3.58453804240807 7.18272417768757 4.13062434713654
0.979477234150106 8.26283952101782 0.872631666587114
3.65832956552597 9.54667665809761 5.17003281499879
4.12769192620536 9.30727081323938 2.63241698918101
1.69758358561575 8.86508487298972 3.54463958315598
3.18497502643791 6.57829677982159 6.80295649319126
0.829560319765012 6.15054565870973 5.80003650782433
0.941558736230967 5.85383891638000 8.34893053650621
3.02466327206388 7.08350618590250 10.8262402758866
1.48729339683281 8.27201435957476 7.48327610084854
3.59840327646597 0.353859581600787 11.0793318459139
4.43250897612245 8.81210003761110 9.06311643292699
1.83618465194962 9.16740155052816 9.91644742467456
2.46997434447192 6.40512212162833 13.5996191113642
9.83202165804204 6.87265233992477 13.0968097350638
5.86492058926742 1.13645633651771 1.56216141508325
7.80107366847618 2.71801547898342 3.79731140787700
5.93354056810983 3.63037260599203 0.478866498005445
9.13882512653849 4.85957950047603 5.10809008820215
9.86689704671449 4.09125121929796 2.78481837376240
7.26891051310247 5.01520828264669 2.56865279727156
7.64694246743348 2.15831372191017 6.48900498152746
5.15566091776821 1.59918835820472 5.79471816204226
6.41857209800404 0.917733207738629 8.28112584697133
8.08092682830990 2.50476363689539 11.0302021266948
5.58432252820877 3.37401507620082 7.72817996608256
8.28269116972378 4.99573081962465 12.0833687606313
9.35646050558473 4.63106051712053 9.46770610618022
6.65756754876701 4.55135154415460 9.92691676541078
7.65950529520752 1.82237696034025 13.5872320166095
5.14415937153330 1.46394569885712 13.0976405198841
5.18732878568319 5.98001986048800 1.26357302716838
8.63120006959426 7.52804044816462 4.37068866001635
5.92280968615647 8.65782688654572 0.859942612976965
8.25212452960587 10.1224854645960 5.03904696894550
9.09878562319131 9.43441706022905 2.64656894247267
6.53450733901662 8.83273922844823 3.43100434832122
8.11608983431972 6.48386697808782 6.72028110221517
5.45524495938482 5.88876648836055 5.56546259810524
5.89564333979247 6.15500946361956 8.05102051809777
8.30770084753887 7.50983062434345 11.1306559012349
6.39253134913049 8.39614299302349 6.19351913209482
8.69913564990685 9.92792784758107 12.1609648807970
9.21873398245654 9.35520862466645 9.59147073305758
6.62090308709310 9.35473208467384 10.6270979093619
7.25309649117085 6.88863118150782 13.4904954398584
4.72582556740908 7.22797918675453 12.8907629021874
6.88837032721752 8.35924529892377 8.28199387198339
5.72778421367407 8.76919698065954 5.54301418584596
8.40979706637769 3.08617017675791 1.24965287289641
9.77976425496759 4.71105495685850 4.46081140230866
3.69480842592904 0.996341713634445 8.63958471517497
2.18075684353393 7.52426388587690 10.6627640819780
9.82307166733633 2.04480119593214 1.66266789492169
2.31344715295075 0.794277979457363 0.339528873195966
6.20761282825634 3.79140896672782 12.2588313913849
8.74165648220201 4.16150705732667 8.86238147489808
==================================================
Total energy (eV)
--------------------------------------------------
-776.275832293071
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.14389471059352 -0.920140334698460 1.11506615723028
-0.146368572084295 0.854071041629623 1.52291767611098
1.60712993885348 2.28600273004315 3.00109415014137
0.415855767503025 3.41234080336448 -3.18951004069172
1.92407031843788 1.479465686247089E-002 1.21302199643371
2.53286844155232 0.343482822556080 0.746946461607868
8.181917437982529E-002 1.22477335146568 0.177828639427492
0.222294964444714 0.760840759116305 2.34990786666384
3.27699714015142 5.509345756570400E-002 -0.316736387014516
-0.812384115304691 -0.193526468991508 -1.49282235633138
1.63939923888065 0.220507024217269 0.378904473250998
-3.23849558049104 -2.93336787727275 0.297607759888582
1.03194908718778 -1.55068840785879 0.690928239102693
1.31214311794131 0.452443395220272 -0.699611699453376
0.800076999498215 1.61166186501475 -1.66865636870124
8.876712191280596E-002 -0.562616706196949 -0.889250160856243
-3.32881716743895 1.33891559429467 -0.564273483864565
7.362633458053515E-002 1.95508097250512 -0.794790993241725
0.786524746308550 1.07189562167300 -1.66932008224064
-1.52150692511321 1.48184757699962 1.82631441511821
-1.36603722462242 -2.24614603497008 -0.426466423679194
-2.48765200216394 -0.630505295355578 0.978069923510209
-2.04398815940317 1.24560029507577 1.10846671927689
-0.207032087041338 -0.307673929735694 0.400282555323674
-0.703434128797661 0.587103870637335 1.04721912194871
-2.14288205481762 1.55468927844612 2.375153481152317E-002
-0.336544043789335 -1.12669754292295 -1.38030018184753
0.485487244455433 -2.63073040566520 0.818995734543295
2.29853810947106 -1.56173486332089 -3.79945143448523
1.42800174935252 -2.41632415216103 1.56111915959095
-1.69157646323233 1.02414450383423 -2.70220047520921
-1.14275218637835 0.706825479113803 -2.63590937322253
0.961067655786211 -0.911293787799718 0.354103033226619
-0.900187049297071 -4.05623645337752 0.441150576644254
0.910609183312893 -2.18602238976487 -3.05323922591268
1.42146653774606 1.65797962115728 1.80960408520634
-1.19100751994379 -0.336257249482185 0.461124769649755
-0.809218688815785 -1.67036589789694 -0.324526777681861
0.270498549043503 0.147584881378635 -0.404162387590473
-1.01527386930299 -0.472003871920115 -4.953617946780185E-002
5.727722281179640E-002 -0.819963827741506 -0.184455572873897
-0.362808350467833 -0.466732149201353 7.552127619852049E-002
-0.655638976456542 -0.229841293310186 -0.760643610027652
-0.370782352339440 -2.45114913406993 -2.78232330478762
2.74593313823580 0.280112276174767 -2.05252609050935
-0.670523154036229 -0.598834054800156 0.181542839046838
-0.573300665808380 0.784410681307978 -1.02020923335215
3.46807295398549 1.72059958089913 1.24464722264246
-1.03934281305163 -0.844073204444307 0.106432752150788
0.505395796466902 -0.622977450645023 1.01754678710226
1.891425759848919E-002 1.184098123820372E-003 -0.154034536315862
0.712009539146368 0.649180268020037 1.01219842426886
0.353350975710971 0.771146724626829 -1.53969004108856
1.141876941266177E-002 0.354048752254681 -1.42230547530598
-0.202288808273547 -0.395823544882628 -0.413913770948211
0.204172397672536 0.966302989674176 -0.240661665976389
1.06953275819343 -0.861476201691511 0.163959644418000
-1.960967677319936E-002 -0.371437691300712 1.34997856423812
-2.46935441119045 1.89955653533814 1.70469390036581
0.385134667988714 -0.192317017701963 1.43169846698159
2.06758478818094 -6.193760247236328E-002 0.867588736036809
0.336464938073647 0.343885442323791 -0.206943296567574
-3.37611249149219 1.07908739174260 1.62517036460024
-1.11256492937128 0.354738436575977 -0.586003681321575
1.10526772244936 1.24535731045170 0.764356305139631
1.05032128143082 -1.16285649134764 0.544640837138331
0.153364204823116 -0.556991383730472 2.45009563000581
-1.95456399587591 0.467593133829222 1.61809076163205
1.03895613803257 0.745236302861119 0.309281250514370
1.01806241102587 -1.91674969089972 -1.15671597426251
0.789802137718351 0.587667292355131 -1.01396059300100
1.01153287193678 0.166351092627913 1.89425689090036
-1.31938930849876 -0.428248409065961 -0.475913575083485
9.945446097636139E-003 0.717567298332861 0.217913392316970
0.186835757741327 1.14251524088485 0.148065345090878
0.438495892147496 0.590345175456582 -0.447752627516340
-1.03138508353030 -0.816268967303109 -0.282151599638724
0.543427312921869 -0.290504136296828 -0.435375903827846
3.16773249724589 -0.683833551250390 -1.61862636068343
-1.16347365724910 -0.186308489954322 -1.85173439557202
0.879644682472813 1.19293898944298 -0.770372746085336
3.702913190305798E-002 0.502065485109549 -0.199017696978413
1.317273033990466E-003 -1.71947290041087 -0.577247780108194
0.309392665717011 0.472922480177638 0.305941516932141
-2.65374221792451 -0.375504670030783 0.478769509734114
1.17275669389312 0.738527049213992 0.343795546410232
-2.49638586722269 0.592733250111138 0.386816298679775
0.918761078886223 1.27174664542460 1.16795770986108
-0.258729529315932 -0.799029757165412 1.53603556447805
9.472812549291608E-002 -0.627289403751502 -1.00305571371511
-1.27200718252987 0.301288229759552 -0.314301780848438
0.192473071387802 0.354332636970292 0.774308345917239
-1.13760387089850 -0.799955507041426 0.463223351164034
1.86038967884236 -0.192207999167795 1.80002604447063
-1.00465836325909 0.179531339457329 1.08117436231039
0.578865638360471 0.733987635068806 -0.206606491185018
1.782021388863959E-002 -7.295919696385378E-002 0.664648158624797
0.581280121579296 -0.734552499977233 0.918955360785279
-0.352011163483984 -0.550577754002072 -0.308096185843938
2.16731005362538 -1.24713255458684 -2.27755410677528
-0.939768707195045 1.28403362097120 -8.493181118906915E-002
-0.272383918831995 0.307975652976927 -7.842362429870858E-002
-1.39625574548594 0.321840807133684 0.111520906622200
0.206261981237642 0.409488825905264 -0.624189778586391
-1.163486855300440E-002 -0.143399013859355 -0.310774854726807
0.290329881377706 0.383248839915653 0.365030799677639
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-9.64642793390711 -14.6430351893776 -6.24788619740704
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.94101144617979 -9.72343193331620 -20.7290097809863
**************************************************
Configuration num. 99
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.161920317612592
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.84998910601616 0.630857960467557 1.033841304891402E-002
-3.705783530245873E-013 9.86732686110681 0.303787022036477
-2.261866672526222E-014 3.004030560342990E-014 13.9294310251184
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.57295769121806 1.93377324744822 13.5442916941173
3.65892594594010 1.29797438064237 5.43037141983662
1.04734548822517 4.11408045987090 1.74868441697814
3.47003351548614 3.86854720016385 3.63917073359924
0.921401069786692 1.81929133381609 6.81018177471018
4.08977449638557 1.70993778355267 11.8822937106436
0.881077762891536 4.23976329978534 8.93342272793107
3.45643118347958 4.29507090446237 10.5958647581554
0.960089352096800 6.81451567392869 0.243720429470220
3.90311168056471 6.10907735449515 5.39922558626829
0.758048796992859 9.17490777293237 2.20789112595466
3.24030865262717 8.73986135841830 3.89847978616336
1.60122617681702 6.60446269368097 7.11152591675743
3.34498418057702 6.52672372799451 12.3348067103590
0.691145768243985 9.13559269658282 8.71531084558789
3.37111892384398 9.83724864699544 9.84951758769117
6.14906557998040 2.00682907594110 0.242033757245822
8.42520796158152 1.86339589651784 5.06393955814908
5.78661682733659 4.61291835051720 1.83991245860561
8.25667122090602 3.72161721499282 2.56843563712121
6.10812503563912 1.98435879293514 7.09167393146933
8.67423909264898 1.61876765292767 12.2893403544717
5.55693129612213 4.69497235909665 8.68624438675148
7.25838349631554 3.94505149999226 11.3033527351527
5.81828578524821 7.18492387062804 14.0795316460659
8.99670332692266 6.48694140242681 5.47955039063685
5.67928178258369 9.48707490189960 2.17829783730783
8.13320668166066 8.95502478007435 3.86055665616346
6.40108058464507 6.79325025980688 6.64046497493894
8.36222892459958 6.56240529333354 12.4118210656455
6.11665619932457 9.33820706151092 9.07991495624731
8.24172356225521 9.15440422513001 10.8269436296839
0.705586371126060 0.903744497407016 1.75295271791629
3.32665173813660 2.23394622203801 4.13000832973271
0.876226039517587 3.28937850116912 0.306206554939862
3.08736595850146 4.78012306708867 4.98770553447962
5.02367930366246 3.98463831761341 3.15416208617192
2.42642155609264 4.20907351287525 2.44958561153291
2.38550901385880 1.37463502048585 6.32570955690249
7.880128623621722E-002 1.70331336896525 5.38888155943985
0.304545829917430 0.734272073823530 7.90266008950267
4.42781905644638 2.85272951937370 10.7292818587553
1.21342876974209 3.19231711614609 7.61163356953105
3.71305565449094 4.91224137290790 11.9801336900908
4.08634216088118 4.96417163482206 9.24583730027046
1.95881307958586 4.04939265961487 10.1931729421364
2.71423327215913 2.58301894134969 12.5395659902347
0.405852528715858 1.25331070721455 12.6030652678750
0.744633131197884 5.75119843799245 1.45523243926863
3.54874547124828 7.21588889018192 4.25861292642872
1.05568362658746 8.33347122793881 0.840914714173714
3.75170669562464 9.61969860186018 5.14361926149517
4.12026966665259 9.19876821785292 2.65226788707577
1.70841336247058 8.81814439448361 3.51727125455730
3.21161583920327 6.63107124213904 6.85474579786681
0.802939275119440 6.29739291710189 5.70159073324629
0.911318577778827 5.81482610937714 8.38557830768316
2.99902674079953 7.09943500442270 10.8014200093804
1.27556609382325 8.17310607899930 7.58009768607171
3.56421827310724 0.312631890404045 11.2286438477519
4.60208685758942 8.88870398528499 9.20993054236067
1.84476529684522 9.12036762837942 9.95359433705955
2.44140206441534 6.57719556384116 13.6846081658881
9.79032778448476 7.00917603554839 13.0523719812594
5.81338243450838 1.21060711039412 1.69349814789968
7.89844371218395 2.59287902644049 3.72271963336242
5.97383602562375 3.58098504310143 0.618371451476116
9.17215044956512 4.86387994534245 5.10790588934453
9.81040581523681 4.11900492836863 2.85323933044088
7.30577883103396 4.98914146187075 2.38915349344283
7.67405802108693 2.10252758103594 6.43068996403267
5.17099679195370 1.64885564050669 5.88331879027959
6.30422893897068 0.902931824968068 8.27827078906161
8.00647734949608 2.47226869583480 11.0100154023168
5.64833200086196 3.45456412739501 7.68124887954303
8.22551320516230 4.97729614313177 12.0860573448226
9.25332953811384 4.66816303390091 9.50448710406651
6.65202307223264 4.52038555101214 9.88247422931485
7.66884989860997 1.80686408303360 13.5645732358625
5.13215043736782 1.46002311588722 13.0204823019644
5.22417588100910 6.00848375251132 1.15973405564876
8.61643206091787 7.51517489020708 4.29619219446015
6.11448781049429 8.64412577797928 0.903633887493640
8.27271822422533 10.1089931998089 5.02008505619598
8.98068226311168 9.48812892618570 2.51590770322297
6.59229526215161 8.76800152201966 3.41446865077434
7.93424673751774 6.57553673265390 6.80876203634323
5.54471063465086 6.00648853405892 5.50437636036180
5.94445890564226 6.17601424865153 8.06020192167694
8.28510732902991 7.49431238607111 11.0608833165885
6.35603170004236 8.38071018296500 6.23945931234115
8.61272547130644 9.92121223525578 12.1671606662520
9.27490833035277 9.30919318593745 9.58775195002981
6.72189079771297 9.49683252173723 10.6343566073782
7.33813161107109 6.86881452897165 13.6053935327521
4.78256049883653 7.25685292872867 12.8338463356815
7.02884311449396 8.29578615575236 8.55556981624084
5.67839352649447 8.53272941293791 5.63579222180819
8.34958252243585 2.74864562831314 1.35762777067863
0.130792145159289 3.74032244008702 4.82773115700493
3.00432153406447 1.35361910462564 9.03516560215016
2.38733835555710 7.85637584194331 10.6864856115648
9.70392343912878 1.94223364794213 1.97012630065133
2.44992987619297 1.06472265289133 0.449222899848370
6.10835334920782 3.79768695550892 12.1990012350737
8.44079728973457 4.36934953565304 8.90063431665888
==================================================
Total energy (eV)
--------------------------------------------------
-776.402054071968
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.271636753010077 1.02346575849063 -0.492640791785211
0.277116197993508 -0.861908858857678 -3.44891476953059
-3.41547904288737 1.49169658927270 -2.16101236670116
-0.588504433657670 -2.75370457782522 1.40860219601634
-0.450325221746647 -0.768351259689923 0.407785174785661
-3.73676021733751 2.35613677710472 -1.38365024355378
1.09915045561610 9.459384904878244E-002 -0.888840627976544
2.04494595477242 -3.31304561584824 -2.28109218352805
-0.739754985950686 -0.633051506280095 1.74590423831533
-0.670245179657185 1.76586420996535 0.745479104278523
-2.10020209085022 -1.77403695954340 0.851032004476073
1.05032949981334 -7.502204019906249E-002 0.165669802411383
-1.39292326998424 1.42770649927787 0.505842859635793
2.18146923746798 -0.102504634471410 -0.467712585494953
0.467768960573450 -0.802468272479797 1.67370162675884
-1.05918959232597 0.583761316822580 2.26262601806600
0.634961947467771 -0.429150453252390 0.205893669359823
-0.412104574897136 -1.77387054591947 -1.43617311504925
0.223244325006583 1.92884840328870 -0.266820536533912
1.58608636951725 -2.75496884545101 0.154834887751421
3.55617204172739 1.83058785930485 0.719201707784095
-9.550582659796483E-002 -0.289607651063823 -0.557212437083339
1.18140579982400 1.95068069751686 0.783976688622635
-0.664966828104396 -0.482816175323361 -0.745920124600242
0.264589385157617 0.337713117644015 0.236475404465847
2.78915011000780 -1.24657487345536 0.792756231417821
-0.616594085532945 -1.97187574129018 2.62807429116339
0.319660863189720 2.40264849240153 -1.06514672118489
-1.59278327976868 0.425268626417858 1.07478989915044
0.747479685189557 0.765180218926273 -0.824117685822399
2.24648116973509 -3.69733658875031 2.51792186438908
1.43141940496115 -2.96106423853991 0.236360784063344
0.832776411537074 0.925152714423081 -0.434570876889412
9.473156072302823E-002 2.33155547633270 -0.783514765927192
0.777499220423637 8.460426111063964E-002 1.34484631443815
1.04620286224445 -1.39468422741282 -1.22436889427456
-0.536880468428654 0.983084647714218 -0.822515528078565
3.18809066552242 -0.720528728136177 1.37822101123490
0.212430981577705 -0.354733566763994 1.66877939732152
1.44547263647681 0.461856429408745 0.917121318695259
0.568069622035130 1.19333048744943 -1.11654465277880
-0.692636680852390 -0.107284542096737 -0.134534031601842
-0.671585495843569 1.39254395318639 1.04116290709842
8.460821521098591E-002 3.62632410005091 3.01427859360134
-0.466641477756675 -0.210248333701800 0.336367356430034
-3.22328069479285 -0.417714444915333 -1.58380680077560
1.14745266262222 -1.90424382152582 -0.239110214843025
-0.606258084864526 0.218149376526993 0.429706975220646
-0.374398294146821 -1.51962354635206 0.821069801947777
0.568552497185547 -1.26801994482177 0.391722849521584
-0.176284428283403 0.574062601811626 0.319851515031141
-1.330817411288796E-002 0.843491071676320 1.32118655441982
1.10563571227712 0.432267077274490 -1.68584426261113
-2.00912199004950 0.373095538813510 -1.25293414076403
0.600243716506756 -1.05555944104815 -1.14679605810506
-1.29932996073513 -0.102653145940513 1.27451127341751
1.24391905294478 -1.26053244319418 -0.507767220756371
0.213618298903865 -1.22992197123411 2.40294890036166
-0.181187006590192 -0.172303882250974 -0.742718509757452
0.778157626334701 -0.437720737385484 -1.55147220282747
-3.22171260691515 0.813498005546896 0.245727136894956
0.988025071946877 0.881790880680228 -1.31842530057185
1.85909241099733 -0.167243694918252 -2.07059600222481
-8.358935388502539E-002 0.141905702520392 -0.772579954906383
0.877277737463526 0.959251620438047 -1.71298477635342
-0.437404662315982 0.895745180849748 -6.629253029506590E-002
-0.607256044547988 -0.744552080581996 -0.115813835760898
-1.20124145869098 1.50693551777096 0.960030003303800
1.25318848836947 0.843122944430056 -1.30541859948657
-0.863749151601089 0.145916448584641 0.101194069996078
-2.94638107175965 0.648266561365190 1.99436907267977
-1.53071908253771 -0.648510104167897 -0.337891230360043
-0.389446811599735 4.10560593616354 -2.30317315992738
0.472525287699444 0.634543816682623 1.18877662809598
0.241074125798058 -1.26945046230325 -0.858695714966509
0.696873176568936 0.449548243864109 -8.614988543075701E-002
-2.59789083735909 -1.44087812677179 -1.32630754243846
0.434522459645661 -0.386040306205044 0.128303735551773
-0.514324454809638 -5.836647539189530E-002 0.524787557918409
1.40192779700491 -0.178688831647466 1.58353642431679
0.234722523955816 -0.280061594239500 0.672856868205430
0.125784869172144 -1.59605218535172 0.633616897185923
-0.914776765322136 -0.982039061185385 -1.48140750349407
0.587939887426785 0.306313816386042 0.125283591037705
0.564541654332139 -0.716773747154594 1.12431653809050
-1.23803774808685 1.31669654703907 -0.943537743849590
4.91632146310169 -1.04095693452186 -2.47441319854629
-1.11302593777125 -0.614903841827824 -0.501073689034082
-0.854829808718875 -0.738942937649783 0.142033853838197
-0.343441661298789 -4.289498273717906E-002 0.732268271647653
1.19609909501011 -0.474729648964316 2.30356944960737
1.04454058241669 0.489943272277184 0.881215271794261
-1.03875301429365 -3.742879465018709E-002 -5.389079500498426E-002
-2.14590584391274 0.511874619434296 -1.22693142176321
-1.10846477795285 -9.542416703884217E-002 0.237947900046176
-0.608954561145071 -0.174550844471346 -0.246657439656608
-0.409517516464658 0.337643139615830 -0.171336577742024
-2.41612743095651 1.16737745129585 -2.24025575155326
-0.248050898761286 1.20135083410953 0.876943039944655
-0.556086542700146 0.870668056508153 -1.877444819268579E-002
0.799246252649004 -0.758938150561027 -0.488723511788640
-0.624174915171520 0.159851116997756 -0.199460929064405
-0.585057152270284 9.931704359387837E-002 2.365420900315210E-003
-0.146452661881744 5.687061466258387E-003 -0.336674448716176
0.160192413482563 -9.992623843849709E-002 -5.082988738807595E-002
2.39374067330012 1.04744437481272 1.73630555723189
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
10.1139327328043 -32.2931308454663 -25.0948838467917
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.19769797307529 -10.9883337756944 3.86722430665012
**************************************************
Configuration num. 100
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.155479159843749
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.83385432762831 0.646152935757327 -1.969985864426673E-002
-3.622063353515578E-013 9.85830462689712 0.321521453792731
-2.308418705704941E-014 3.020439859526758E-014 13.9235109651477
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.53784445846038 2.04353615956980 13.4988562641177
3.58312886794332 1.28267312741516 5.29083862706467
0.992270518697150 4.20997907382413 1.70490309465349
3.43992147873036 3.77724335478056 3.73219453478807
0.933559333576922 1.81688025367504 6.85991259302827
3.98652783042379 1.82392870958812 11.8944508163251
0.830153706916997 4.24097725021894 8.85986836589751
3.37390308538708 4.19478386916964 10.4762367680178
0.974972886989613 6.79390881964833 0.242176833847935
3.86222176774944 6.11685421249519 5.41065310569169
0.728549992415782 9.10892610721574 2.22937322079880
3.21354890798658 8.71839349593334 3.91131446604171
1.61168190635104 6.70934293627656 7.17802054399855
3.46708511264702 6.59464068252275 12.4063813469360
0.768065547538025 9.14688996441592 8.80003476750382
3.40879557521136 9.89802746513856 10.0449724970290
6.13472398180355 2.03220153020465 0.208719302601063
8.41982819576118 1.83060491584310 5.04534384549026
5.82020203938650 4.69551263997914 1.79846392407676
8.37374394654688 3.61160408120584 2.59324953470285
6.10648107987099 2.03871107433877 7.12184501783257
8.68035542134268 1.58788788568985 12.2825106470608
5.56384752346358 4.71310748941887 8.72086856925783
7.21155704507985 3.90414484563148 11.3024618129295
5.87257417081507 7.25721836609396 14.0313241166109
9.08555293183629 6.46670806446647 5.52238596124178
5.62183562439409 9.42381200942264 2.19326606842008
8.09974628831081 8.93715427408718 3.87805215880644
6.40396972935991 6.80005320659507 6.58597618500787
8.37622765713594 6.46726266995018 12.2984704071194
6.18081554929190 9.31802635461189 9.11934210119264
8.16909780966173 9.01124233620543 10.8568268476891
0.744719514755076 0.928221069215154 1.76157985795053
3.31261285339949 2.29138928678774 4.17945280612744
0.772853115950928 3.24566247645749 0.355572283643256
3.16559713854089 4.74012984525175 5.01393978193237
4.93666019319146 4.01727058260737 3.02409016727354
2.44537169601991 4.18755502085323 2.53444685839037
2.39599798551193 1.31114185620061 6.46896957844753
5.082658970322652E-002 1.81466597768990 5.46009743473742
0.343138017655990 0.752526029074612 7.84671316751257
4.30045326507097 2.83491910695323 10.6848846590120
1.19775842248064 3.30606011805208 7.59896654427726
3.69783221455785 4.99695771467055 11.9270292407263
4.04885139511875 5.03270005745459 9.20972259570069
1.78361727264805 4.03777762936129 10.1420383054481
2.73065906623145 2.50317957092384 12.4427401394418
0.375402327937841 1.24779927993307 12.6191759129138
0.673048654701626 5.65281211335742 1.32164625223776
3.45640532021776 7.19300843673612 4.27139302533646
1.08927315151607 8.28937600397651 0.917229993303669
3.69715672524243 9.55655400435979 5.17466395752341
4.13534762452931 9.24587736537253 2.63743663053029
1.64657329846727 8.72067168835457 3.48084603984321
3.24607371471234 6.59715561695570 6.83309807775026
0.709074261608778 6.42106949892509 5.86659232049938
0.969847371831513 5.76102243582156 8.40818119037457
2.96541025610299 7.03142937787180 11.0204731311083
1.14210458558233 8.22710700311523 7.47503070485369
3.61057884109238 0.273130085046112 11.2472316019886
4.60664435750924 9.01019896376630 9.29025891546502
1.97480790442205 9.24756356890348 9.87910365341996
2.53162986069735 6.69519487511832 13.6617925242602
9.76724521435850 7.06775448532889 12.9418999071347
5.95801979165498 1.12106430548879 1.51275325611895
7.77985245171773 2.64139448446205 3.71321806730828
5.77518597307063 3.54513096532339 0.600047889448551
9.19466923854594 4.95349882691448 5.17257196196985
8.249054978193543E-002 3.57940044794362 2.85007713500467
7.35550036240491 4.85849929569402 2.28438962796288
7.53175340393338 2.12460599062957 6.38777649983797
5.01792935449120 1.64351934826088 5.94311838493811
6.24418248486849 1.05234322986072 8.30777463767611
7.97264176985279 2.53772449109359 11.1280258402683
5.72088754790167 3.50536731672746 7.62274138984596
8.26165997718545 4.94695209749101 12.0552972566215
9.22885338298599 4.58623540605578 9.47602710913276
6.72063432030838 4.45268959271117 9.81174150596237
7.67052398291543 1.77508140113991 13.5936949208755
5.15144664353211 1.42580778617804 12.9759302539430
5.25578062473270 6.07590543991325 1.13523568319771
8.49920565679039 7.40683005759746 4.32846955527821
6.04288542601805 8.70630754486401 0.828891447371697
8.34734761095385 10.0866090404857 5.04151135320741
8.97555226511011 9.35958388919143 2.57036907560343
6.58926811627868 8.83229269038685 3.31125109168865
8.03463870504648 6.56759857031401 6.72420263887917
5.53051270899481 6.03172191193700 5.44231271802083
5.77199913729485 6.24987342909511 8.04588575178088
8.08065144136739 7.40978257074305 10.9879355770681
6.33196180935957 8.41017230847515 6.34305767239990
8.57854240429022 9.85951458255573 12.1765451508609
9.26071420605848 9.33143578401195 9.60005812840054
6.71193553310003 9.49416890978199 10.6033243791072
7.27727305317099 6.83009448430669 13.4792549407160
4.81728627833888 7.27590014188064 12.7787177155391
6.97274855257031 8.30668219665926 8.49564716754158
5.92663639216917 9.05302781640702 5.86324964101413
8.51246377787518 2.75168861603068 1.39545263095426
0.206491695519189 4.07908041292225 4.89994316478277
3.52607545458446 1.03788733267954 8.73461151252032
2.16315578817846 7.56401670399399 10.8218204811394
9.65790067841779 1.86072474601877 1.63365819469978
2.29227934110693 1.03577396067470 0.406421323683398
5.96651700974853 3.85545460497107 12.0854671500123
8.60781989023514 4.29631152984050 8.91569596254249
==================================================
Total energy (eV)
--------------------------------------------------
-777.112673283274
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.667119255658978 -1.86399686886865 7.586024752287945E-002
0.186916971488016 -2.71121530899982 4.84464953456044
2.56824862752973 -3.59774665158459 0.970261755121801
1.47698255846376 2.68446894408872 -2.76275697867160
0.647769701582655 1.85350483289624 -0.808943821847302
2.67296815986894 -3.89711172866107 -0.662807142710019
0.311540610644793 -0.318458419982943 0.446818135466407
0.518943486232357 1.90707458697760 1.65001474215107
0.822601047367747 0.541675980274353 -1.16466543354714
1.27464410663910 1.12229607986763 -0.106159701384189
-2.60346576626042 1.29432789336229 0.855096006835061
0.141744904588739 -0.456555000053993 -1.68759795427213
-0.378711162899057 -0.698635037473198 0.696375220335025
0.648527103675672 -3.80975544403877 -0.152796713360911
-1.60806112187634 0.159145772985005 -0.480217877407353
2.24357221923444 -1.05304419148848 -2.93873285404114
0.561574813470311 -0.833418742544570 -0.809326725962722
-1.00264949089700 0.758490288492254 0.174523709940659
-1.36463979957710 -0.982031681618984 -0.317149595232377
0.946864929808498 0.776753437763044 -0.593883682730229
-0.581297360037154 1.00551989742922 -2.31502958353448
-2.10914131053054 -0.913279887662133 0.331623339413326
0.452769438245231 1.95709745489933 -1.53844454550664
-1.13536780411461 2.12549109244743 -0.611389106333475
-1.50977459659087 -0.369936650982906 0.351723638437502
-0.205945802336207 2.79241013092526 -0.236987247707606
1.79572042618466 1.41576460533030 -1.19030159232674
0.899725476340119 -0.531823283281304 -0.148104742627687
-6.062753068225384E-002 6.461730503942407E-002 2.00932300411551
-0.265935369935636 3.61254063628697 1.53821716584323
-1.90975178174372 1.23768174023059 -0.813170855228436
3.32424533563400 0.379590888122675 -0.271286911079020
0.102367848301675 -1.97882070254241 0.587772118491940
-1.17046543021267 -7.221170580963018E-002 -2.31278678599291
1.06876122251209 1.10933961035986 0.393067252946751
5.224896419210495E-002 -1.34569182736021 -0.201672535495877
-0.385619111101833 0.697654641545087 0.397922207044933
-1.01090589743067 -0.122074974558218 -1.30681480102276
2.06511555378335 -8.338648018625086E-002 -1.56877435698258
0.157023504476596 -0.425292530241322 0.110689947316907
-0.620022822943696 -1.37977489598439 1.76722332977397
0.397648996528366 0.201551964097488 -1.46097787853379
-0.563573562475130 -1.65118313657301 -1.37836680458041
-0.149377813353241 -0.511958640130408 -0.340388094331025
-0.449902059202074 -1.73481531871699 0.994748971926128
1.41625582014698 -0.590901106459996 0.782740117506516
-4.09930872191692 1.51263258167533 2.19736787551096
0.792920941973775 0.727388486330878 0.314106027388981
-0.777420393050121 2.86106037923291 0.173497412739539
0.562196830089424 -0.974500441285645 -0.143164326202560
-0.470388283769676 -0.767376604924941 -1.16379294686452
-0.267880499304210 1.51511696353877 0.596598882801279
-2.68514240615767 -0.592363842348996 0.870995306800862
0.787763081717854 0.462817439226159 0.541170097970341
-1.74561468222570 4.665419193478260E-002 0.644133186550167
0.856246083330944 -0.400477148864355 -0.280167545471422
1.26737689791645 2.17182583827227 -1.45918120291043
-2.62324663341601 2.53488301101759 -3.36034627552635
0.295190355398150 1.06150614707354 1.73696512327108
0.827777122267812 2.27518869998183 2.84433891875673
-0.935263954760104 -0.899057392756726 0.283707317795837
-2.08942790700092 -1.18431609680341 -0.417426121438000
-2.01133707090443 -0.252420339654864 1.27537339377839
0.634010222326426 0.270902921904147 -7.291812293867249E-002
-0.373846739287983 -0.221148103593822 1.33962037751441
0.737542715922966 -1.02823440000153 2.07172754520028
0.174079184339614 0.756479770006845 0.191886780371456
-2.23039466357677 -1.26511852476020 0.415411821443331
-2.36274055873218 -0.677304342120681 0.520914774579745
0.460015226095920 2.154097995862807E-003 0.287857946846432
0.869736992240147 -2.590011317005313E-003 -1.07725246317801
0.263690550230290 -0.294846828262862 0.466540350669732
0.124369573064290 -2.08701924963826 1.10292664710164
1.43871785493203 -2.01417130989099 -3.206555982852585E-002
-0.655534506428112 1.40936082153500 0.639061814999677
-9.467739163262129E-002 -2.34500405311739 -0.754070042625635
3.52268127390407 1.48611647183536 3.18016543350633
6.329711709006179E-002 -0.139371446873227 0.954532508392514
0.515834762317667 0.314476822995956 -0.425058514487386
-0.669365660599111 0.877150591538306 -0.708197876226431
0.577750979246837 0.394505790002711 0.350890192904109
-0.240320965899496 0.924499444985066 -0.424476798878830
-0.543774644998191 -1.52034849476217 -1.21046194937328
6.774447333434117E-002 -9.951373567216379E-002 -0.228725906885165
1.16847229974829 0.200836184289352 -0.158919113821156
0.136690095969891 2.882074894542018E-002 1.66924293577857
-1.43019871775854 -0.350504033580287 0.596529034532188
-0.964860272423114 -0.235023231009282 -0.187222835868978
1.29370490074745 -0.649600797239483 -1.17176894682329
0.558340136402651 -1.16640559330853 0.632103785854021
1.96945692493053 -3.01146511777243 2.63079678622642
0.893258442767561 0.431747234937895 0.335832084634643
-0.316282805161981 -0.374854255723550 0.633946727406165
-1.14062344814422 0.846620304955197 0.933450228336578
1.51806554329214 -0.475593068623650 -0.682126978673780
2.44056363143875 1.33180132215617 0.976312291985824
0.404082511451212 -0.121551814557346 -0.231268767255377
-2.46731595882222 2.63879347369657 -2.48867329524732
-0.303741159489493 0.339101824371458 7.980573858620311E-002
2.35721075640264 -1.22450033055761 -1.18688467484014
-0.473390483949617 1.87866968993827 -0.319606423832376
0.653399559992074 -8.330028627614240E-002 7.430229290665390E-002
-0.676611098482835 0.339237757290102 -4.602088342059601E-002
8.691762920986264E-002 0.794165748163285 -0.816223908296270
0.434503112610087 1.117926190209894E-002 0.158197194582629
-4.42884174972944 -1.74561103082347 -3.45628863022210
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
17.0247186256670 14.9034064258520 17.8350161852424
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-24.0247664497791 -19.3123911690500 3.94965265996426
**************************************************
Configuration num. 101
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.155479159843749
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.82862285585126 0.645636694117601 -3.997171981233857E-002
-3.332295824942385E-013 9.85497077652801 0.334996657281610
-2.434994542802260E-014 3.327296245494486E-014 13.9344918526432
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.52705599145085 1.99475454816519 13.5316481080156
3.56132979568759 1.16893660889531 5.33929312547294
1.07613907292705 4.16373338441670 1.73719355325266
3.42977593929165 3.87222846944949 3.59377145465995
0.956822896965553 1.85870553246984 6.82340954012727
4.01437816380711 1.79543557075595 11.8983799761076
0.785568680404096 4.24058893866623 8.87171245770336
3.34310944339984 4.25724031868601 10.4747031488607
0.925175699302397 6.82479580039015 14.0538698467357
3.81594825326059 6.10091554837352 5.44517531206351
0.656681702850746 9.06064683709998 2.27310756190148
3.21065276498283 8.57114585687180 3.87668257432337
1.59194667089981 6.81559159586443 7.24594665527274
3.52493309215430 6.52167163258464 12.3813508114177
0.740012124458920 9.14768211900219 8.85312333333522
3.43132514965561 9.96515584337969 10.0131427949069
6.14672655740566 2.05801703160683 0.158550411116678
8.36762471417527 1.83209448593657 5.06456858063732
5.83259400305998 4.67303285754832 1.79068121689187
8.44684608375573 3.49450321696387 2.65881229137448
6.00845916849506 2.12086210524488 7.09302855653033
8.60232713446001 1.48702265762635 12.3092373874668
5.63438075978966 4.79331551016020 8.67138577987250
7.27305166859215 3.85311481832721 11.2744129648344
5.87701986164327 7.19873819837134 14.0261223363456
9.08769055260681 6.47714001002494 5.48500895029962
5.62638253423407 9.32277007145607 2.16293530654939
8.08899537177840 8.91172951854592 3.93475744579642
6.48012379029857 6.86150420075999 6.63389391206162
8.33046325566670 6.46989489111462 12.3174205329526
5.99644578258353 9.34819218340045 9.19147919958156
8.24573402650206 8.93607167819028 10.8408690508284
0.695935646028544 0.847254064231488 1.83527280343136
3.34701095438105 2.26240056416565 4.02789351857811
0.906515199136757 3.27892947517980 0.447141875626737
3.26101427607822 4.65614140228585 5.02077282816585
4.88302928637377 4.22299140869665 2.95643123876916
2.44921211532108 4.13389865365428 2.45675278330846
2.44788679000718 1.40863760813604 6.49627969423109
8.143044912316677E-002 1.78688140329567 5.40931406901688
0.209048409733672 0.751500805856654 7.87540388608686
4.34179800475625 2.83372677125898 10.6358689812716
1.13396154178281 3.40553171600949 7.44982662403688
3.80112984141009 5.00163532703037 11.8802961141219
4.06507536302671 4.86409667191370 9.28276300347025
1.74040422731558 3.99332031318958 10.1368842078189
2.66323919801943 2.54617245941554 12.5298011930797
0.302574839822630 1.28215866091340 12.6668335443324
0.657787133545552 5.68630574510164 1.23400233688565
3.41653224614681 7.05829945536453 4.22804481420233
1.03623460964165 8.22390419119326 1.00355791477191
3.62715895627228 9.51887775305773 5.18976555012010
4.07615547178585 9.37552663557948 2.71952214746219
1.64251971811388 8.71972395037333 3.54316518098131
3.16224228172106 6.59907026754045 6.87694731613451
0.672366341555139 6.41170515975939 5.93318397388480
0.977883622994422 5.84719899447049 8.30367214357075
2.83699123455689 7.10649080755702 10.8917715911785
1.18714045195610 8.37236782173242 7.43197635307940
3.62255367250505 0.321928312991788 11.2467418449912
4.45081667275208 8.86295616722045 9.29011837424328
1.95131948616880 9.24267877558970 9.87333065882606
2.50537523060744 6.75620621321849 13.5943418614431
9.79563377615639 7.15023827530926 12.7578568153712
6.06594713116242 1.07924744585516 1.50533201329909
7.65751815903327 2.53093850715539 3.82428236919035
5.76273506361029 3.60737885620956 0.521139960776718
9.34453315620571 4.84198731690486 5.10653409291474
9.064103745851117E-002 3.49676755294696 2.87102316594053
7.37087454360463 4.74446188723564 2.35534338009183
7.43204904815469 2.09655117106934 6.29649822337324
4.88802954876293 1.61685315153861 6.12699355028159
6.20839170102707 1.06988877031649 8.32036323583482
7.96654021295466 2.38029782157997 11.1523125194387
5.56360515384325 3.57731658438786 7.56680795518280
8.27914634625179 4.90878550048377 11.9754501805727
9.17221510560445 4.48577940304340 9.41644878371063
6.71396314828616 4.39569141291126 9.82495422697117
7.69732268272066 1.83912286310740 13.5764016289829
5.10671598724586 1.50245154778329 12.9578803394171
5.28645239911456 6.13348696673440 1.16612492569081
8.49035761367628 7.37743061358873 4.26184974314941
5.84238945535606 8.65368204072183 0.760254113240038
8.43791247857409 10.0687521784346 5.09039912960350
8.99524195468500 9.28344062471814 2.70115235649182
6.48339166185141 8.88170862146408 3.45029116740989
8.05589857672460 6.56966701328393 6.75949581298323
5.51176740660118 6.07350824223908 5.47421683565359
5.84324617471116 6.29416191186288 8.05026711014330
7.99649703800251 7.30504740509864 10.9272711108439
6.32938911850114 8.50538245708423 6.50049587839915
8.68330300092258 9.78548119312797 12.1857899400792
9.23107334417068 9.36519533772668 9.62765809357448
6.69860416102057 9.55974399211966 10.6089631191877
7.23617717638321 6.86742257949577 13.3727395930477
4.87404491675489 7.27684621054089 12.7678004939215
6.75734874108261 8.41293491915195 8.27599608180275
5.52256294197412 8.64261928288617 5.84012724136185
8.44019095009770 2.75492699279494 1.36210519804093
0.278139092671025 3.91588975505114 4.60045406377196
3.20253536503945 1.62095640699141 9.12742270317568
2.43095711073002 7.97714414044411 10.8908132677734
9.63406076827918 2.07729127518731 1.58123766331226
2.16740487330943 0.954333709994420 0.418047902674767
6.05753722367974 3.99836957623244 12.1374769194541
8.47329524629898 4.24140866364642 8.68528404853267
==================================================
Total energy (eV)
--------------------------------------------------
-776.253863064234
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.822338536192048 -1.03512214948572 0.103944054247523
-0.259836974125111 3.49953402441064 -0.625575599126097
-2.55640449267213 1.57806402540654 -0.631097659788326
3.15523120135643 -3.03968155280958 3.45419631785630
-1.70422714258376 -0.174591343224559 0.776223793495794
-2.43707270537619 1.14502514420453 -2.48696098027547
0.851527717248231 1.26077518998921 -2.68192508767469
-2.352153120978362E-003 -2.78458430730395 3.31705961737798
2.05534861682019 0.122915377413308 0.997366005893941
1.72027900736041 -0.292469275510169 1.29793762804168
-0.753713813817220 1.30036037016285 2.36224664529021
-0.312913391198065 3.42135233285476 -0.442434556929241
-1.01044551256466 -2.631847689402073E-002 -2.41165644622205
-1.79375298655967 0.968381030908863 -3.59444178379268
-1.76265685041156 1.66931390818904 -2.38588296145637
-1.45256259495692 1.37214775115998 -2.16403331889819
-1.420895791103009E-002 -1.37229333620881 1.19525587936608
2.01244281094182 -1.37656470239489 0.819533047230162
0.677953127761469 0.645060318263504 -1.46756407804111
-2.81605555118427 0.483337609546651 0.680179081731421
1.66337154931735 -1.22194082370351 0.637942440453066
1.53599128387958 -0.426398990183851 -0.224010999635244
-1.75739749618121 -0.205489372609294 0.732068024865973
-1.49614322347623 0.264076001398497 -0.535387153526076
-2.65398874587932 0.155012632265099 9.927612923415388E-002
0.985207496116226 -2.15379483715362 -0.726904990537624
-0.530549560576210 4.02951299990288 1.28934387955990
-0.780883648839125 0.903241349855461 1.19244381861633
-1.98807235353569 -0.724110915705429 0.390849002409703
1.58013346995987 0.869917208438282 -1.82375773932009
1.67883355375922 0.838737569930141 -2.07721644635165
-1.58175725975462 1.00476442093809 -9.716224596735190E-002
-2.46252096496142 0.994128154700251 -0.234313421660992
0.108098588382786 -0.520062852526241 0.911869038095956
0.521456425186150 -1.44040394783515 -1.93118035976755
-0.338267220669860 -0.435423821025581 -0.451329139516655
-0.727944849207175 -0.246934941184347 1.20172414651263
-0.415672513358317 1.11583658346888 -1.65983091294491
0.478712158304757 -0.633002539262824 -0.565461783334608
-0.629566555624675 -0.866238379493830 0.477226183937241
1.50999690440763 0.889765228431932 -0.237250069923545
-1.21144079962930 -7.431067709107061E-002 1.21693218816771
-0.649502019658490 -0.975033453787245 0.959084340804139
-0.767621378989284 -0.214610461148386 0.231402889818165
2.78065950450330 2.06332704722461 -3.89013192654059
1.69739335254536 0.115402675713850 0.893304475631045
0.797676418624393 -0.219264654568417 -0.496451323122163
0.540609441190128 0.518821286478458 0.530415044390833
-4.956582899960148E-002 -1.34854061381765 1.30224462371801
0.538742104672146 -0.502605078417981 -0.599915510183781
-0.366074793611769 -0.904473244133018 -2.45962732757653
-9.222196720753778E-002 -1.73336087974921 -0.339479845391546
9.866615995898202E-002 -1.54932094745649 -0.594966522715238
-5.925524348528678E-002 7.175355486219774E-002 -0.546678375080539
0.537423863210433 -0.117720750846767 -0.854323141700696
1.54708899096599 0.825509838429756 -0.320435354796912
-0.573527657364243 -2.65385807810060 3.33673311605785
1.28579959652643 -1.69138158907557 2.40453791045404
2.343944478273156E-003 0.338025779791863 2.18542298752621
0.603205053758235 0.391525637122395 1.40702789027691
-0.648634073254885 1.34004074903014 0.374602585795382
0.393125130238476 0.355565459747781 0.458791382200937
-0.999697309934325 -0.441824207388850 0.365466053122631
-0.832830001387813 -0.327341975430216 1.995744067404752E-002
-0.644449867013048 -0.113366039857170 -0.566179534521449
1.48430229105032 2.08669466282708 -2.84952922718692
0.326839789304009 -0.335767728868073 0.456674980166822
-1.46646031125807 2.45254996802088 0.810341863072875
1.309141012019648E-002 0.198735235056075 -0.289545020161247
0.181469480579445 -0.302083091366114 -0.186744193169472
-0.932042020985239 0.764171832759378 1.67917213503786
-0.867244368983147 -0.994942786475732 -1.67123027686732
-0.842144845077359 -0.345114860354549 -0.171053540671613
-0.565948147960321 1.11959747432918 -1.42206075767832
0.480066445995100 1.64356543454210 0.582650282054190
1.19695844540601 0.395527927686067 0.667626700061483
-1.83475054017716 -0.590796337654417 -2.18094939058733
-0.291584340658212 0.180831477094976 -0.582885343187061
-1.22790771032644 3.524607812785037E-002 1.10920257466950
1.96934528866334 1.927177096246703E-002 1.73636705187036
0.992883471515264 -1.31770124667253 0.872566394177130
-0.459269116875163 -0.319128424655553 0.614884750269219
0.527422420277814 -0.640458913449798 -0.620076595384294
-0.416104712359463 -0.887965239020116 -0.555230268959720
0.233247231479557 0.302719107697819 -1.80812391567330
1.40465474047242 -0.459180218601049 0.677472674077962
0.253512298971897 -0.783710766500206 -0.731150786103548
-0.322540843019121 0.938492715289613 0.971449884976255
0.484850985953708 -0.888970199369076 3.036001197757067E-002
0.807845071771508 0.658268269382245 0.551032928307603
-2.61007281295738 -0.344697806683303 -3.14585407261527
2.124553851978025E-002 -0.733142986156478 0.100403846191875
0.232077818329604 -1.03161949098403 -2.454415501422971E-002
1.53244979927337 -1.02561267219016 1.47759443775453
1.82846203997059 -0.428183928335090 1.01651742438102
0.138340882870840 0.147276057427035 -0.271310875318665
-0.130195955343256 0.783907482847648 1.80834359092075
1.80204996082923 0.247826270682320 1.45483744890552
0.217983693543777 -0.126723506828854 0.374705296228526
-0.391923581937305 0.402550627823070 0.273281361551314
0.539531457159858 -2.21413203149144 2.313806048959834E-002
-0.514334498943097 0.316468103112154 5.956875948110368E-002
2.07609715744882 -2.06962441565720 0.404860361373657
0.470678067634656 0.360996369268457 -0.491860237140586
0.571123607355897 -0.576407257190916 -0.214572460929003
1.66833053938487 0.695861936978493 1.95168456456852
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.116481839640025 -42.4924097214347 11.0649791281510
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.7514072056609 -9.52333301103367 -6.57476706027518
**************************************************
Configuration num. 102
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.155479159843749
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.81681842217666 0.635780439647295 -5.205793294324505E-002
-3.339890709393223E-013 9.85706121475009 0.343708214167886
-2.445695149191365E-014 3.224853038888214E-014 13.9447222964308
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.52243029666140 1.95320626250926 13.5502379432295
3.54600449052025 1.24545384158902 5.33703490739409
0.974340470716197 4.22259049212088 1.73119697835015
3.47317581195276 3.75541229524740 3.62740681639412
0.952205178375686 1.83498471846438 6.85812694122437
3.92849013408419 1.81948388006348 11.8618384480889
0.829378885889399 4.13301742294672 8.85183690688950
3.38520330271728 4.09256701686703 10.5896012080211
1.02687455768780 6.73425322516908 14.0661331857495
3.92345935112552 5.96981855967294 5.46861335110881
0.557876150170920 8.98275304825649 2.35806202745419
3.20770649851443 8.58992707595623 3.89747435425865
1.60527561439576 6.80466900501530 7.16133992361611
3.48881860128991 6.55479487301024 12.2303075416304
0.545820473173895 9.17680870450533 8.83322804101401
3.30448867641503 9.94632106011347 9.89291011812268
6.13262095751281 2.03263235434831 0.246519002420087
8.30660810541423 1.79750184157056 5.05722621023011
5.88193245025908 4.66551473386784 1.75405233197108
8.31604636929003 3.48466900721267 2.68210388546609
5.97557430281762 2.16889206905914 7.16684162553862
8.64667627209444 1.53776734761405 12.3160863965020
5.64413445803779 4.80086015569265 8.68851935738268
7.34524485197882 3.93990785272598 11.2423456943577
5.84730250037027 7.16058097191577 14.0325443944868
9.12375554013124 6.44246627983345 5.57225423046240
5.62387505159530 9.45457220659375 2.17283448432780
7.95344638023194 8.86971547636306 4.02419411678456
6.30979184814851 6.89703026305734 6.65208565812325
8.34810185764416 6.57001017397954 12.2043782056447
5.96898661416171 9.39962477682072 9.16876765384736
8.21720209069908 8.99782402202849 10.8558401077840
0.644866554186075 0.735587618376094 1.94565937570381
3.26296721809275 2.29434840646720 4.09391294954873
1.00970628029588 3.30051538862260 0.410675629809259
3.33517308164775 4.47175446998012 5.04447371557352
4.87618459169086 4.30127373103876 3.02029705700970
2.50279849905318 4.22192683486743 2.34395392350495
2.52188480407755 1.45539463054826 6.50881103928350
0.127937061777546 1.60419268466546 5.42661983650318
0.239318856208872 0.796211857782917 7.87108262245266
4.33157951338256 2.82614262521673 10.5984407744664
1.09166215758576 3.33973272813433 7.46542592641562
3.66119021446886 4.89187425802784 12.0061944711253
4.09825769138976 4.73688046729104 9.22825918484990
1.88004137365114 4.00551554882338 10.1164912220122
2.64638605580264 2.54997371689666 12.5724992425166
0.301098272799775 1.40608381108376 12.7203113168263
0.520908371119032 5.70259695380442 1.28845420009833
3.40158112823166 6.98034255795753 4.23207022067130
1.03549775521060 8.24766728636916 0.995246557335535
3.54351668647587 9.44294294796385 5.22451629035704
4.01037910177050 9.31989206786174 2.64446756590130
1.62878399240942 8.64794132902181 3.58092773607177
3.22506870541197 6.55686741166288 6.81693702130203
0.805672613663040 6.49693556761050 5.85255276097388
0.937248485192403 5.79123042067361 8.51620149999112
2.95913977679750 7.14464885358065 10.9537213837726
1.23825039127288 8.34299616250321 7.62584976970867
3.66666344863421 0.328807003243968 11.1990038153645
4.40707428665399 8.91028662916691 9.22533537042901
1.86917156641479 9.24231759008327 9.85307331858303
2.50071942975213 6.81581157190445 13.5282071028760
9.78379208747665 7.25333228905959 12.7694849497547
6.14657665611159 1.08997730382190 1.56736929398034
7.64499647844220 2.65401726711269 3.82735114958785
5.78866574705655 3.54556115453917 0.529780075516388
9.46156556991389 4.93229572155511 5.22667702568688
2.139920508353345E-003 3.49534985474097 2.80638013110202
7.30849380306900 4.66622049706288 2.35993848672728
7.37092021976649 2.18509302292714 6.29883649843485
4.92084159488535 1.61007414274297 6.08343215638167
6.13333815345961 0.949630756412951 8.18719267436800
7.97968414910627 2.37609109866540 11.0540285221284
5.61837027889157 3.66503546032931 7.61301987474178
8.30929850851999 4.90983039672697 12.0578250988446
9.16019704141298 4.43177800287325 9.48133581087625
6.79348544442293 4.41659890246593 9.77337415238299
7.65517482228203 1.85447042437814 13.5992876298720
5.12686893461901 1.56983981537195 12.9596175031539
5.40092063553459 6.05913888196232 1.21132160824417
8.51211523673994 7.39665158398145 4.37796208899966
5.85882107228387 8.57655183303546 0.832807128640180
8.32816147687798 10.0910192336288 5.02160219972948
8.88800241679901 9.15916202678131 2.58901442015211
6.46053305565703 9.01858266204729 3.54767408249305
8.00036081461372 6.51330495780957 6.76399010903497
5.52296982916336 6.10184272707077 5.53822845671275
5.92462915331359 6.15999176464876 8.00055666283303
8.06297248069504 7.33480955656103 10.8654379425360
6.36146183134291 8.47130253216716 6.39926771263064
8.81581514411871 9.79582119754140 12.1240556017152
9.12413944068241 9.21662605860271 9.59209075735205
6.74279157532081 9.48536430160762 10.6550261686568
7.34101463078563 6.75430268612619 13.5213830413785
4.90235917284238 7.27572283684499 12.7434683037073
6.78680961145964 8.28479801238643 8.67395824326973
5.56980597460818 9.18990436103670 6.11686639860878
8.19490856658715 2.57798782186969 1.52904900792422
0.417517502207453 3.87900648260030 4.83866730615366
3.24361067145684 1.42624768159394 8.75242820714216
2.41305289122265 7.92505917210051 10.7796271434323
9.55383996756899 1.77363721753846 1.63890820550518
2.20458281980641 0.927467177313826 0.215916974936624
6.19874426412047 3.86393036180713 11.9949915099229
8.33329596025231 4.49625856077391 8.95202857748158
==================================================
Total energy (eV)
--------------------------------------------------
-775.841165514790
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.489922920787823 2.23721058794728 0.992696325118670
0.450172328844041 -1.13134741828144 -1.35869447817595
1.48490490838676 -0.936950590748472 -3.090169121004488E-003
0.333748756744634 2.88779115471358 -3.28380370061960
0.295493554932646 -0.539560365721061 -1.68507611125259
1.38991024494538 -1.07268121421749 0.540992336026328
-0.707960395019458 2.96614756418883 1.34670632664135
1.12295139888300 3.27296848591022 -1.52693674318426
-2.04870060881378 2.92568302375756 1.73729102619730
-2.23542400236952 0.620673010926651 -2.31869205026968
1.80073851271701 -1.35186160419055 0.146449538844337
-0.658075624221216 -1.12234641220863 -0.968877006532357
9.475344207231080E-002 -1.21018452058191 3.84899780013745
1.87255407359309 -2.21181111548352 4.51253396369451
1.62078459812394 0.157053218410906 6.469769722217826E-002
0.860541925989037 1.66907663439060 0.608896387020321
0.361238420973984 -1.26149453606133 -2.52621251731151
1.40088028530829 0.695952684347364 0.770034018205805
-3.21130722293750 -1.74287392819276 0.313036711069324
1.31123154214656 0.478474608349651 -1.95476511405507
1.07131102897325 -0.144710222404229 -1.99113347733151
-1.39589700418083 -0.691176458622016 -0.974215297400553
-2.19920150431311 -0.665070349510596 3.21117051378576
0.859410321147193 -2.07979678334533 -1.73195185610832
0.873665239170667 -0.624785310000168 -0.160365591620095
0.160868076224522 1.60698275915109 -7.187888325977958E-002
-1.15934597636606 -1.39987666518288 1.41006932448344
3.22633571946006 0.308230877757511 -2.09784113580685
4.06311222172238 -0.430337071160480 0.867045885161161
1.14193058432926 -1.72917153020769 3.91787014508590
1.49554912515626 -3.22079867401619 2.00704831200853
-0.271017002971783 -0.866742155353623 1.03464182399926
-1.78375948802130 1.84439067790630 -0.653266758090927
-3.777109996156346E-002 -4.21090926288914 0.333705045408723
-1.228159913417527E-002 -0.808979167355343 -0.565794557137733
0.157747911838047 2.39133008454856 1.99717849266926
0.893839498463103 -0.749298092507538 -0.462807286160292
-0.546515895498679 -0.367413277555335 1.33370448421999
-2.49005797586458 1.942797060949040E-002 1.07687701500568
-1.44944254855956 0.139337041996334 0.319698821515655
-7.404109321672504E-002 -0.240412281711258 1.00392469962111
0.445746639007948 -3.21001536177132 1.89357984603878
-0.112147032463609 -0.824776614976080 7.065444647895790E-002
-0.157861010087921 1.72243814550741 -0.435525699074102
0.495951913541006 1.36935930475613 0.689519496362916
-1.93322578787104 -1.20787095528383 -0.419130063986743
1.25742449134036 -8.684771720121666E-002 -1.68058698637102
-0.989691192858230 -0.649130557516388 -0.766391883662180
0.354029769675843 -0.104248076889052 -3.380422473719447E-005
1.11165709852726 0.360566951960077 0.220630566224191
-0.293073735805130 -1.46910517690799 -1.44339938716776
0.720289919669451 2.82062478643734 1.47507085993003
1.36641004614262 -0.400045945727305 -0.242872710748253
-0.764635238802908 0.256170961385233 -0.597861068695604
-1.04948506582306 5.188285547248225E-002 0.873079633091148
-1.58954681081608 -0.557990534018025 -1.08015127319865
1.22491762664511 0.483060925093442 -2.44871995532881
-1.28880166471830 1.15501514396290 -3.58949803491025
-0.125723991977309 -1.04995322308712 -0.442953720681405
-0.521183615314998 0.418513692257909 -1.38533615985555
-0.143564232138537 0.902210572484039 0.336420852886211
-1.69792949765944 -7.865454943705120E-002 0.420404374950561
1.40713410858577 -0.994133939036332 -0.722707651112126
-0.271384907020068 -0.928213464851466 -0.201366529714149
-0.930465101041777 0.664045597165236 -0.188967236525197
0.543334629538969 -1.15349933832632 2.12146941389657
-0.288513253312883 1.59337829076536 1.32598802267899
-0.370313166531307 -1.17881614134308 -0.328824534390906
-0.538404332415652 -6.337620511149984E-002 0.568334485429757
1.62905676154879 1.68213571939392 0.459425134942327
0.149500831925016 0.128523826865799 0.973603398871950
-4.297648470699131E-002 -0.404772692722390 -0.963539307132211
0.134935470371382 2.31306109461855 -7.362091527468288E-002
0.151398154634577 0.938324479096164 0.569101379827133
0.578710799558595 -2.71338310299291 -2.02737971848564
1.36593324375646 2.09648848359116 0.133940132116694
1.85820166538041 4.569013301272525E-002 -1.02310505976389
-0.478082014330986 0.499739983731636 -0.273831898912539
0.610177697558643 -0.701604169912237 -0.670964554551657
-0.262800812328581 5.224575306961635E-002 0.397202469351352
-0.441023028661880 1.46319686236804 -0.917755645497792
-0.608230239764749 -0.262786916954503 0.316703313123890
0.171532784649635 1.04637401598346 0.836233390721159
9.785049812118907E-002 -0.276601429978423 0.553941821889017
-2.34746751746587 -0.410921909230580 1.82268373555956
-2.03238205567461 -0.407676012717600 -1.06031052885747
-0.746411262105072 0.103721462385246 -0.918954917601661
-0.441954934985789 -0.997043813147172 -1.29966067112948
-0.337895776882599 2.06605480089345 0.702229104115687
-0.150698317527315 1.03408865088610 -0.478086749271899
-2.92841936403179 3.68882452529701 -1.21290218848710
-2.067961953727212E-002 1.32878294373125 1.20073188790366
1.58741401974899 0.614740006210037 -2.19486338254768
-2.80907882216005 1.24679435828174 -0.604967190761403
7.683252531224684E-002 0.474111585594487 -0.730614007637668
-1.10756271505592 -0.884327143337377 -0.817580860967888
-0.275977050189879 0.339185052350493 -0.336629784676497
2.46317024657039 -2.98078123563137 0.853493974010537
0.664659301161490 1.613678632055799E-002 -1.235687263700413E-002
-0.677445400060687 0.669662982658444 0.168014993268340
0.119195290438076 -1.15796059426136 0.837486077379485
-0.461796010614915 0.169498939910344 -0.212167853406284
1.33278184953499 -0.516259118810119 0.317325757988548
0.987733650730718 -1.48770753776723 1.21338666053844
-1.75341706084903 -0.199157418999677 1.26163907696243
0.501021632939104 9.271740054854465E-002 0.114394923404205
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-2.55895622959800 -4.61620409623412 3.68750518666929
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-10.8688300227894 -19.0830882907791 3.40353056771970
**************************************************
Configuration num. 103
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.155479159843749
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.80398552101859 0.613655180927318 -5.535837237913481E-002
-3.107576950421023E-013 9.86410122834561 0.353168136878163
-2.512558576890323E-014 3.267441253996059E-014 13.9535477353467
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.48118101168411 1.98106869103427 13.5790522841957
3.45278593632426 1.19317592464167 5.31655038485081
1.01812720990171 4.20980622027520 1.69946610263486
3.48801344383830 3.79402599932203 3.59690767004188
0.974156610130153 1.78586702942733 6.80641199591870
3.90388222063365 1.69282998077633 11.8842900416958
0.895844850793220 4.31626612829087 8.86208553790233
3.43971827310826 4.24190953140336 10.6037112408440
0.933159657705759 6.84164099918383 14.1617638406191
3.90311758472211 6.01053518807813 5.40084998406091
0.520617865903833 8.92250127489690 2.40609427359436
3.21892546205874 8.57644104191687 3.93377099311722
1.57414273018286 6.76366391136956 7.29797049412015
3.52412507928971 6.54306390162650 12.3095599458759
0.547232866951573 9.17002637338283 8.85453063351573
3.22916241685446 9.97115514420082 9.90458991885967
6.15084889855989 2.00197047479048 0.170793710827693
8.34226704529446 1.75528579133241 5.04348906673873
5.79513041334909 4.71493542216587 1.76245005317853
8.27563010496921 3.47159474613414 2.58242901741849
6.00389649269264 2.11683134286922 7.10612078635678
8.55792941779781 1.53337562697388 12.2831278210143
5.62397157701731 4.81848495705034 8.73326263559645
7.38805935680368 3.98549800064821 11.2442515716111
5.92524662911426 7.19088060471780 14.0609046172095
9.16200477026100 6.50440033273008 5.60188912572063
5.56655672384669 9.38487986706452 2.17640013380178
7.86494457613964 8.80177855090186 4.03552714130719
6.41744180807037 6.89808550805080 6.66371411536944
8.33518420981959 6.55121822617263 12.3588305694764
6.07696101766688 9.31280499560141 9.20686621352348
8.15422527180480 9.05027972465623 10.9598312808318
0.567649481695685 0.683052621127436 1.85192718110214
3.26063947037519 2.11814161363347 4.03997509112410
1.08876888107261 3.27949151595632 0.411152448157469
3.37362225572395 4.46985343896087 5.12919305804445
4.93284749219997 4.12746223536319 2.97372629213954
2.46475228296537 4.18803914756545 2.37692939264417
2.53833038582333 1.36665335431836 6.61488597546731
0.100769380834095 1.55799353858991 5.39117326023556
0.286661281105642 0.813180125598075 7.92990486885043
4.33220717873440 2.74251234632010 10.7786076620807
0.947433825223321 3.25922862624118 7.56637207401565
3.60002173618327 4.91719105161100 12.0974310380022
4.06871243317396 4.83509387878390 9.22775663464903
1.93786678498867 3.95563560392540 10.0622768744765
2.67432437076093 2.55484400709287 12.5553089199217
0.225314551350117 1.35315517571852 12.7514576230257
0.571948548633457 5.66656959035801 1.30197213190199
3.37301825503355 6.95448863359604 4.21092423253232
0.911789167394418 8.16371745100393 0.999787158905663
3.48607237642123 9.50387618771408 5.23616481918014
4.02840194982242 9.10894397799579 2.61152826545689
1.58632362216291 8.62284457102009 3.60688309464249
3.18250329198788 6.40553509196754 6.81439406989906
0.851854491690539 6.70842678655093 5.77967975516757
1.03230393879839 5.86883905550101 8.40835335846313
2.99731221388681 7.22826909073842 10.8181693062481
1.21529103262326 8.22007050458260 7.69794460237660
3.65989999582287 0.290443309342446 11.0975013891027
4.42979660955733 9.11005945093986 9.10128212533940
1.75275361615691 9.21920503946990 9.93834507425276
2.55120976564041 6.69111161778423 13.5818740484307
9.72061760562099 7.18266779862285 12.8207899306972
6.11011444025578 1.05841168096491 1.50536541803098
7.68687133134317 2.65060829060853 3.85050663588658
5.69661104579030 3.50116304079454 0.613013570271564
9.51094429922849 4.95688188186356 5.38368425361527
9.77003731744598 4.18081600562173 2.74826855782969
7.35897834199278 4.81999014269522 2.40835041823224
7.44619558787673 2.15070155173775 6.34399715112864
4.89957533456827 1.56854875048002 5.98222649065523
5.92110467392503 0.961416042429814 8.16709218673190
8.01309071126503 2.50382602399648 11.0195436581912
5.63191944608735 3.60101203249105 7.64821590693110
8.31390750727854 5.00308292177522 12.1375440387028
9.33937098944994 4.36696110457483 9.54648263272008
6.87007305293388 4.59891014012980 9.75915109670681
7.65437143623156 1.85635766823944 13.5823065339974
5.12616106685394 1.55809303670238 13.0010851967268
5.37336153750577 6.16310736734121 1.23945578729578
8.39614308651095 7.25875962322214 4.35033681300623
5.81396874394351 8.63223752610483 0.823954645254800
8.15847885618601 9.98123742568421 5.11526157839551
8.74826773054152 9.10748520551554 2.73295633101307
6.33302140039885 8.95867722175687 3.46793577532691
8.02659754967777 6.55440916846651 6.72427018738032
5.48713495410608 6.11221552924850 5.48487926074880
5.86343359345298 6.31282774900537 8.09785734199070
7.92153789789117 7.44011614796106 10.9729035883265
6.38717594356762 8.54267230337950 6.33203128446765
8.79097679416278 9.89662840193345 12.1332654098504
9.07991491508212 9.12981246490038 9.54122465062311
6.67230109532083 9.62591705129718 10.6829974892983
7.34152697209721 6.78391265764930 13.5321059377714
4.97096253191171 7.17209275588856 12.7548181246432
6.85812627671860 8.30979011964492 8.60585457761370
5.62189744493991 9.05935075540924 6.15998915879917
8.42305505758546 2.80745796577282 1.21791377404549
9.79534974928945 4.64936204418083 4.46969394202478
2.82752800622261 1.21390322017161 8.87584964672688
2.15165168417372 7.79116030704652 11.1009468124691
9.47250249018735 1.73738372058660 1.87458614421116
2.50120007330212 1.11443988088836 0.321657100757788
6.09628269957683 3.92773558249404 12.2473938086835
8.53933276452703 4.42706435878710 8.88244556282156
==================================================
Total energy (eV)
--------------------------------------------------
-776.094378539008
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.42557178566835 -1.62734454122701 -1.11063655274015
2.62812358646853 0.674865775985542 1.05552419803092
-0.345560423492000 -1.42530156035953 1.12164628974590
-0.728565154369950 -2.14738750603208 1.42742626927598
-0.901291402604918 1.02900534932925 1.12615923414179
0.716114459848689 0.571652280566997 1.53365346946751
-0.180686817975131 -3.17997206758307 0.220562138841678
0.663860078894574 -3.01703797518149 0.120216920229309
1.87300374039155 -3.32835912214148 -2.18643819140872
-2.03152739234164 -0.572867241821773 1.19704832894742
-0.883649806086509 -0.374984449826333 0.973632816858258
-1.79286284176636 -0.810421165953462 -0.974426175193452
3.37230913906318 0.586635372418050 -5.88437124018122
-0.110900787908329 0.603663571433720 -1.07981529322890
0.872748528344291 0.165953091345715 -8.635354979338150E-002
0.591745089680935 -2.95544816277480 -0.237519078057731
-1.29046613055264 0.166084180516048 0.965054973509746
-0.650865481780855 -1.16527570575507 1.28536329830124
1.85516017854756 -1.79874156281711 2.495600912356452E-002
0.234180035764066 1.88840301038902 -0.714440905684062
-0.848778700630314 -0.141576982553391 -2.27141259741296
-5.558389445474787E-002 2.23974074146042 -0.883091054891954
-0.248875846095370 0.125288541688398 -0.676673908743871
-2.58357061089445 0.391846774776841 0.349327052751341
-2.12734247243269 0.539183858633486 0.227064984994895
1.72079462094105 1.39765699222575 -2.12517685234415
-0.618474007635559 2.29666063683864 -0.103953304387521
0.289727162029375 -0.667593172664993 0.155193690222990
-0.506475444658720 -0.194770182909006 -0.382994819937771
0.471214775783573 1.44931234963049 -2.56988081134370
-2.91353850384197 2.64573694145659 -0.693514731040272
0.405171086788921 -1.06259972996506 -3.37064106756767
-1.14307971010760 0.612262927387172 -0.125349937769077
-0.377163385290804 2.65941558256731 -2.06466319593674
-1.19640460379936 1.06354746175181 0.338242122192398
0.178884221073185 1.801133951349167E-002 -2.04510142910378
-0.586133839346575 4.204099106781435E-003 0.888461442775451
1.08541781051063 1.897141431292786E-002 1.53629779404540
-2.00075955171998 0.256185648898062 -0.236059927847337
0.437844473763686 9.112067581987041E-002 0.595601460970227
-0.267069366711608 -0.936361500336359 -9.727207369136399E-002
-0.270066801875902 2.86199420455760 -1.91709595539841
0.716309428014474 0.254812460672973 -0.465648732441623
0.389206256290432 0.648140916161803 -1.58708563181414
1.17940592969830 0.789101114191769 0.982416911836041
-0.108515727460118 0.391460530277300 0.319025698414238
-1.03529520467840 -1.37505994505771 -0.351754832806864
1.61681793063856 0.527455018350547 0.656701950963063
-0.130220314373547 1.41222253890350 -0.592785933529105
0.571865039054332 1.41709019489050 -0.777664469497316
-0.488596799593257 2.77484269984996 1.21158304222805
0.230062074386226 -0.946550151895862 -0.243937384515568
-0.904088553482969 0.120637733438746 0.281757367466722
0.257944213994099 0.167324600934160 -0.753934070637392
-1.31645779895543 0.821032646384500 1.11633912911803
-2.13109455676199 -1.50452943535808 1.38402611686664
-1.39405086270445 -3.07550523588770 2.63623436039059
-1.38532820930055 3.941705583189694E-002 3.31745501565310
-0.703217186218319 2.89722359603571 0.913131403711747
7.443140098381008E-003 5.385977247975055E-002 1.43439694193473
-0.654982123210395 -0.594931504931497 1.21875046241298
0.261233606705173 0.143342592272179 0.916361955446985
-2.87620287859692 0.679677218244268 1.06696979709064
2.29586909658153 0.922358208746334 1.06926309074386
-0.981718337884002 -0.372450452083900 0.187213099564992
0.969257227769312 -0.280382825527980 -0.759309909104147
0.692531558315360 1.30299017379627 0.635214404327744
-9.017203204859930E-002 -0.864866365844616 -1.33617524027714
0.180926645134708 -0.264586120454374 0.396108403358870
-1.68732157477713 -0.364720284743830 -1.12874249622503
0.253589427207493 7.778428673850768E-002 0.197342534821135
0.863571727107916 0.429535506102651 -0.214644478095322
1.69912402077603 -0.634610175962615 1.39776737397729
0.457545129458897 -1.12731151181755 1.09185064216833
0.465234839886594 -0.101040977618969 -0.212130572139112
0.699225457861362 -1.76298725906413 -1.10584807857208
-1.72653814807888 1.37605592842985 -1.96424938117951
-0.397439020007199 -0.344831945155108 1.23042814345851
0.487663450450048 -0.551215008622431 -0.615157997073894
-1.38479198409414 -1.10218760264828 -1.31915179982481
-0.209049372326604 -0.337314848149529 2.651001076424665E-002
-0.774393231344785 0.979768653423157 0.153309918074173
0.875372455930739 -1.01150461140491 -1.87781053855848
0.715289313851037 1.45785637090301 0.227832634223361
2.49682390789378 0.953130294101580 -1.87036608067463
1.68267249217729 -1.44490116068423 2.36139999366789
-1.06432975647218 5.912029874753891E-002 1.39129940837115
2.33782113758450 0.686600257896088 1.11372759342388
0.180452698271297 -4.344085254066487E-002 -0.630304878388613
0.656453336445038 -1.27669431570145 2.38066114619023
1.40630948954806 -2.53455142483145 0.778460380112155
4.349402483543877E-002 -0.646363534399503 0.915604753155679
-0.670031999421187 0.543102580885853 0.833078385109764
-0.309720405271431 0.364402001978290 0.461586698745283
-0.362505660235102 0.648784662373866 2.02578011139392
-0.602438959542104 -0.191689729572011 -0.572373966197118
0.535535028692346 -0.526775566285627 -0.289815448670253
-1.76530900097616 0.871303730025830 -0.384842299928082
-0.254724009943963 -0.105309898864474 1.17091296514294
-0.172019409565099 0.387164497902646 0.780494095590496
1.575096168485194E-002 2.49761701134196 -1.03809186709243
1.96057584686497 -1.10965265532666 -1.33337262975432
0.941269070004629 -0.612354845837961 -0.459583317649389
-1.04947334696951 -0.323918473028734 0.146155323948937
1.61786139868783 2.823647799590670E-002 -1.58529033815494
1.69889371514049 -0.216062493637538 1.70945997175335
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-15.1251735926681 -5.20751479262875 -8.60777629275053
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-10.5433589698833 -12.4888062429317 -8.01791506102382
**************************************************
Configuration num. 104
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.155479159843749
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.80341346778610 0.591694321319458 -5.642612111190549E-002
-3.124493639023342E-013 9.87449804241650 0.365083947323475
-2.512409653403185E-014 3.398580711184667E-014 13.9527182146024
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.53385914028027 1.91608390605505 13.6682365062798
3.51989387888352 1.22772313225704 5.27781036477955
0.994609196295949 4.14576613996860 1.72987448371875
3.44285982424637 3.65362616880702 3.64099888191933
0.950541694733669 1.75495093618390 6.85274220821870
3.88506097964342 1.70827991439617 11.8670030589825
0.968101854515381 4.19134444656111 8.84349519824171
3.49385599257583 4.21353427658669 10.5559319088753
1.00074746995247 6.83212552281354 0.254837668826906
3.88372001076828 6.04783002551639 5.38813724125872
0.481210919306494 8.99352301237159 2.34068590051469
3.07482472258192 8.60554452910219 3.92974962651171
1.61057353300195 6.80030442395101 7.20931527416276
3.51743805344601 6.55890532014419 12.3637638462756
0.649481985825670 9.22204578442141 8.85209509449364
3.20290259778729 10.0416702665999 9.94107848439276
6.11482213461817 1.90596034724601 0.222105744676297
8.39549260828642 1.66698983286242 5.11872358402718
5.83791190474755 4.68850665655593 1.78247766844121
8.31634217315520 3.63583526037051 2.50145308310392
5.97563189338810 2.15539880161296 6.99883203242776
8.58917662285631 1.61044622628679 12.2916685682503
5.64678360303083 4.83698214858560 8.74802437618091
7.36279896697895 4.10931164225671 11.2424124992446
5.83112447142635 7.14489272259408 14.0369426558676
9.21345785387281 6.48708331891260 5.52166904531182
5.51564434534501 9.34091894726881 2.14092851662467
7.89797973177675 8.78979066989745 4.04540873766134
6.46562073176928 6.85724848809069 6.78158745458311
8.39474182566768 6.61552830928452 12.4605917435603
5.93070515522690 9.42403523821658 9.17377340537826
8.15211627550953 9.03861744742386 10.8489842916489
0.660184420828679 0.789513355453562 1.81632963066625
3.22216991974857 2.08118517107475 3.91055265393320
1.03732874145154 3.34627232229796 0.350270559658107
3.32022410880540 4.52521898826376 5.00869745846343
4.86988985565104 4.04000675314180 2.90947945006318
2.38937641824298 4.03928848621059 2.52177855945012
2.50117168334607 1.51872433617820 6.54614296451509
0.236228660346274 1.46806907987705 5.40182181390669
0.293750841141323 0.784176681600101 7.98084936804041
4.42702695125549 2.89597343988575 10.8406815455913
0.947487684080299 3.23273813610885 7.55259091682937
3.54070574458732 4.92034299382906 11.9731679220657
4.12849196597333 5.03221148014796 9.28887474591549
1.97833326878804 4.00335263802211 10.1402006502912
2.52974981127585 2.38789305555963 12.4617214455648
0.307713492522226 1.40149574899393 12.8347074093684
0.533041913967730 5.63273041831554 1.23821092632446
3.35657576298176 6.97822075745935 4.17839544050966
0.898603218185877 8.32292145478489 0.951256170714094
3.54974417707403 9.50938787898865 5.23236295816170
4.02838442480729 9.04908451024472 2.66451369977250
1.55277357708725 8.62429547932421 3.51645733131315
3.13837708660230 6.43802290323717 6.79345766946669
0.705029841581776 6.86927998468667 5.85301521835386
1.19830617707178 5.77478008699111 8.42863448036896
3.07826133709940 7.14814256049671 10.9845540631920
1.23252852516759 8.38487761989307 7.59133606195510
3.59784744468887 0.263422938367812 11.1383611684342
4.34267306771728 9.19878833293613 9.10276869353348
1.73961882474158 9.34863251334705 10.0749910707864
2.52612673575907 6.62032170062343 13.6861271194929
3.709214281461348E-002 6.55465103355863 12.9393436776573
6.01550925575121 0.977161511876230 1.51580693646253
7.94817163061040 2.58580719286470 3.81730777742679
5.73844013828312 3.48253480965468 0.673672189799493
9.55054232719350 4.92778388885560 5.42846852705958
1.111663071875141E-002 3.50914383284405 2.78679096162196
7.32165479546595 4.84612207854550 2.44328902963188
7.47871150424783 2.14059966631290 6.39878195556266
4.93697969203628 1.63673665139689 5.95820034212376
5.99112699013145 1.09291937612058 8.22824827014720
8.00638620066271 2.53446251107520 11.1492552196061
5.58547524596222 3.51079804963888 7.72857922968848
8.40370353395752 5.06239933279931 12.0912207569115
9.42293842406297 4.46179371815960 9.59949184673000
6.84855116647810 4.76017843385332 9.84051795149330
7.59061303851558 1.73389765975029 13.5695003480649
5.11876086564309 1.42359222043569 12.9542122668250
5.36681483908760 6.17093424893983 1.33061644627934
8.21680128337756 7.23562012762582 4.25084703446215
5.80348068677183 8.62886509782627 0.718010738652722
8.10596669184263 10.0215889709272 5.16574537716132
8.86107269772338 9.18340063079113 2.79718077936080
6.39973386895355 8.74555053512150 3.45436790202270
8.03756685459854 6.53631523695615 6.85430357280513
5.59515440574677 6.09073493210697 5.59510961097632
5.86538419293707 6.34357747422953 8.18764113657136
7.94521031821009 7.45704215352325 11.2061196733993
6.32661524498526 8.43393335091025 6.28520035138918
8.78324395012090 9.88422603911330 12.1647896327589
9.13984186323113 9.19203028756856 9.52967271229359
6.66735415860639 9.62536936243426 10.6522311011204
7.38107028852548 6.81494721208431 13.6970327570047
4.99578380957524 7.11738439313835 12.6587309566086
6.67038234637652 8.45114464540988 8.49367642118699
5.63533031407658 9.03782064517604 6.69347704414793
8.14876922301428 2.76158767257040 1.32379055459449
9.535091437306065E-002 4.01323751364520 4.62987142781705
3.14075096649717 1.58664676312427 8.87260445142702
2.55668414917958 7.92256073125389 10.8464851336240
9.50299235577615 1.58479129270204 1.54243766610107
2.12127125359074 0.792848101125492 0.267103219608861
6.18955450361447 4.00913018619827 12.1165009187593
8.52023602293431 4.62832902670865 9.15055528912316
==================================================
Total energy (eV)
--------------------------------------------------
-777.571916292134
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-4.611864578380237E-002 1.69115477246694 -1.29861846398061
-0.185833735488218 -0.301931212738055 0.957635287563604
1.89895608869513 1.34389721953669 -1.26940496852655
1.75869500062383 1.34273031291524 -1.08568137837120
-0.466345383345297 0.884993569027581 0.105874415012963
1.34293193145893 0.699932434444117 1.03833207625088
0.477775763664386 0.510358638165746 1.58639348982636
0.309973542840354 -1.051529503671730E-002 -0.317100700608921
0.153634709898310 -0.158807459936123 -0.544760133756536
1.71681666168483 -0.822666179100854 0.215740082876087
1.95160217504914 1.34341842942664 0.758576555230854
2.22064173234553 -0.982397649379490 -0.256258680345949
-0.165657885581693 0.637320293833505 1.10648985159443
-1.09478905492836 -3.04947136124536 0.769508051137480
-0.612134123566771 -1.96805843008254 1.42205857041374
0.539136610771007 2.03597932030593 -1.25962107474825
-1.33629683077893 1.64644650424526 -1.52409062201372
0.210040869880893 2.73603155873364 -0.814134225640878
-1.28352902769995 -1.20589667753959 0.537400695171177
-1.04852422349500 -4.37399449296371 2.45291649314691
1.88848809756184 -1.07013803501967 2.29281229108991
1.86443286147214 -1.99222746076841 0.722506083598080
-1.02490677289178 -0.422626359411720 -0.727736180047475
0.611440707918794 -1.50799740194579 1.39701501182581
1.12919844303431 0.307441772937286 0.920832578299715
-3.80232709349363 2.24357789204168 0.376706312337430
1.47268759493188 -1.30891464384395 1.83914112368284
-0.808764300395017 1.49119288085187 -0.211135923360187
-0.780282130260645 0.382142787243000 -1.44981376417668
0.375026854301024 -0.415129758416764 0.958002872080381
0.514628586240816 3.15189909030035 1.06069469743491
1.45258390452684 0.749839301944444 1.21483222199102
-2.39033417158124 -0.877917611638675 7.665719739935507E-002
0.267944130822040 -0.754069879749691 0.969236070993046
0.385112893336459 -0.967075516232631 0.169161829955468
0.453887112378967 0.340973743962264 0.369536803943479
-0.534924972989692 5.008093130056936E-002 1.30536971618733
-0.703048684243423 0.907576516568646 -0.738465167087708
1.27820758223852 -0.724619505742779 -1.22479662050391
-1.74458659907468 -0.216922387634114 0.715003508075481
-0.307643704565760 1.71302105062594 -0.864852544173985
-0.244971105882716 -1.34105173312826 -0.511768330742820
0.459976038354230 -0.227670009630129 -0.549438446831275
0.625470421533542 2.40808245031288 1.82475282123878
0.649357963353565 -0.733882024491480 0.701106925144529
-1.14416978747751 -0.952372320223334 -1.50967713786023
1.45179828722841 -0.389611322393724 -0.108661291759679
-3.26147155681985 -1.07661993434568 -1.08380084788959
0.443197460418126 -6.823707919113549E-002 1.70410669403819
0.331886835985796 1.26676424306631 0.149783913497970
-4.093655370985625E-002 -1.33245340952890 -1.05387609484587
-0.674637151996995 0.106900782037813 -0.203748875491206
-1.20886840222619 0.417305788754392 -0.112283370697258
-0.836060574284776 0.329589934425569 -0.109447344076376
0.137566664427688 0.510703945239285 -4.852456011020071E-002
-1.23144669896849 -1.73788652840622 -0.736865754923934
-0.343266576724311 0.387060215566281 -1.26242184991675
-0.277389887483952 6.381856000212130E-002 -1.21779042489796
0.875729265845312 -0.940941265713218 0.910681566796283
0.691782907462685 0.829669248766878 0.811811111057610
-1.51356255264826 -1.05516102855402 0.624491419073273
0.101030607529946 -0.565622800277562 -0.642623623156014
0.659104747232602 0.682749231201148 -0.303507761377462
0.781303268062543 0.790900868364293 -3.517243622979112E-002
-0.663365577451969 0.184265616542957 0.976114432146330
0.480152667965762 0.875825557278497 -0.986959655741590
0.911327607024462 -0.649281473151931 -0.970970409686244
-7.748915860655162E-002 -7.370175712283155E-003 -0.848746057887986
-0.336329279152504 0.332858787383668 1.46205625732423
-0.959638157784699 1.41162010231003 -0.327204984004860
0.863479784860699 0.226429083731738 -0.744368882506449
-1.37233479884184 -0.543493345324895 -2.41142048949522
0.554046179886447 -0.747058597108547 -0.125421307884629
-0.870874738843975 2.31694218078606 -1.39604134091222
0.215609073638195 2.89523406866748 0.730968898970500
-0.127815573172238 -1.12947132035181 -0.669619840954398
-2.67216837770108 0.575699714458064 -0.844965501608330
0.235322475401265 -0.750069016859991 -0.185857864145342
0.696579400588323 -0.214402984335026 0.117784918935870
-0.992441251726421 0.376476031696456 0.133198923494039
-0.263233205513775 -0.439609519735885 -0.924084456353912
2.59101386954832 -2.19085901910179 3.03166961610077
-0.312701822802390 0.132993573806432 5.139555231039999E-002
0.342423845246922 -2.33606755979287 -0.762825612485902
-0.718740427583404 0.266581956780485 -0.523295827022752
-1.01918030359906 0.953589499940738 -1.41566581739893
2.64941813165235 -0.421265433493500 -1.91676456709488
-2.38431645713266 -0.615724263659638 -0.188406344628697
0.212205400956690 8.974701312854139E-002 -0.534274677340831
-0.203350834977655 1.26658628580756 -1.67114628605719
-1.14589844241467 0.577134110051405 1.21605806196329
-0.825142597129301 0.447375102521372 -0.897204159335338
-0.607958694419913 -0.386691649527351 0.298584412115017
-1.07115388630087 -0.212981032382814 -0.890544173944228
-0.479442549750948 -3.441902050283942E-002 0.543999097553530
0.220143152392154 -0.155266901837212 0.731490877445470
0.650070392860663 -0.728882489136966 -0.402624809191221
0.943065482653653 -0.941340978250184 -0.962548024016200
0.423872457168481 0.326160613710737 0.140566897609608
6.708450171723430E-002 -0.265359000663248 -0.137847671381982
-0.147946271122075 -1.51343711539726 0.869841589195190
-1.15030541595548 1.18675805589970 -0.243311007212404
0.785761198658165 0.565182520860004 0.190441514674763
1.51970408689912 -1.00783649702617 0.970088521931805
-6.271642482219301E-002 4.179330509720761E-002 -2.133530525234213E-002
1.71640405820286 -0.199193328073992 0.559097005469503
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
13.9506433532749 -17.6994727653288 -6.64355911275279
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-12.1162029301235 -17.2570228431358 4.47198784756343
**************************************************
Configuration num. 105
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.151070224564173
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.80956046818039 0.576380658876555 -6.219812933028381E-002
-3.146574014644350E-013 9.88071910744656 0.365812191738010
-2.486927724459882E-014 3.227407004317605E-014 13.9429231757275
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.61080086191933 1.79064433006539 13.6603892273606
3.59543312595664 1.20051152440058 5.31676999178772
1.03044810072442 4.14005787185152 1.69370055601756
3.45978453803751 3.61945085858993 3.62528982164889
0.922855231934711 1.84288794338589 6.84811526417519
3.96943716616273 1.74013398477822 11.8750817970410
0.974639381621503 4.22166996609540 8.81257305938111
3.49439961532975 4.19855232248860 10.5583509504706
1.04771985179107 6.80997194806736 0.341033411484042
3.95942091122913 5.96257966743172 5.34977112124784
0.565449037374349 9.06123783459834 2.32144834793521
3.07289407431840 8.57383903154781 3.93839449800350
1.64199802369977 6.88248303655897 7.11055531115854
3.42077990871296 6.50622559712353 12.3497034451939
0.654660926139994 9.24525990120755 8.95026451993575
3.22736114278706 0.234804706677256 9.62120667939292
6.07544501818482 1.87046904451242 0.117428142438309
8.44317776461358 1.62639492491303 5.05904565630747
5.78077302229447 4.61356690691114 1.79896516391038
8.32249766470733 3.59278393773950 2.63591962080190
6.08629353272516 2.14957665669373 6.99151167191514
8.60473036798193 1.54614233263204 12.2774504997419
5.62697194714896 4.82500019926263 8.74640310036927
7.38577888540690 4.10120601388673 11.3228788160099
5.83025936247948 7.11391220970839 14.0181915137667
9.02200257023329 6.54967256663741 5.47345398737682
5.56063287196176 9.22525916331873 2.20281359184966
7.88986314940506 8.84341692100192 3.98939898402810
6.45739629979570 6.80333858496849 6.70862019701849
8.37351464526022 6.65369081711964 12.4756511379821
5.88588025984865 9.47011088066489 9.22892719158597
8.12071955314633 9.11174182710034 10.8645282287022
0.688412458886688 0.708912212165244 1.83640936932301
3.25118997200601 2.08023823177244 4.02670823297214
0.996091000077164 3.21270033991613 0.368843896838703
3.35360886966732 4.55139768724874 4.96750750170997
4.89475478837938 4.04776676565931 2.99175846824637
2.35193574160917 4.10290675787317 2.65065508235523
2.48412723167757 1.49395318786325 6.45245960577974
0.172755737485251 1.27519367892770 5.51828845162038
0.360148542980284 0.895897793033021 7.99304378285212
4.45364147675958 2.94150819376322 10.7899160937830
0.883542260376115 3.25405885210346 7.51131841024812
3.59135876882711 4.97390521399779 11.9906848283321
4.15879718165266 5.10677563603172 9.39817625109960
1.96526957075468 3.84422531736610 10.0291185121860
2.54254600341948 2.32480329319576 12.4416393133145
0.261763337196356 1.43316202626407 12.8423506946551
0.580384282099932 5.62996841039418 1.40959794171507
3.33437275641675 7.02406489856913 4.16877420347753
0.952453589237491 8.31969117479195 0.846051835104764
3.48408430167731 9.48765150688365 5.21745553560799
3.89421243180607 9.05296514601097 2.50925275868722
1.55571136956350 8.65405139263260 3.46221074200852
3.17944973359025 6.55031215983318 6.67740561539454
0.608842306741283 6.83101338718725 5.80017812258773
1.35547064063460 5.67766810651039 8.29111473259271
2.99235116750458 7.36449442871028 11.0611661606785
1.24361654593961 8.28383705485699 7.78654286435238
3.58354872969410 0.409889789385671 11.1912399161167
4.27635657805030 9.19811637650634 9.14589098604599
1.80036234487836 9.31342519553438 10.1231649508919
2.60362753241719 6.75522884218763 13.7288739392762
0.119761268676547 6.62589199160713 13.0344059367807
5.86771078389582 0.937820953701791 1.47705008412773
8.03461985670129 2.53815985856580 3.77610453066318
5.76016242967561 3.41351259231705 0.604520806556585
9.59852108993971 4.93914835362908 5.35545619212626
5.946926628478263E-002 3.51600889824257 2.94939543468124
7.23626428242338 4.87653248274162 2.50517911296656
7.50520065813203 2.15234545868528 6.25903777463463
5.06384080521223 1.71182149382865 5.77076103155059
6.20498513659720 0.980240458641234 8.10157574778364
7.91182697850263 2.62470931503309 11.1251783315066
5.64165786522258 3.53644096935681 7.77273697179088
8.50645467362100 5.12301868211167 11.9642724260444
9.34117772657102 4.54938690555228 9.52854497614364
6.77080532791643 4.71219418329767 9.86061281083440
7.60813428215798 1.59272621179001 13.5957906724011
5.00009027675395 1.47222179270715 12.9435944589108
5.38475604107751 6.07686567142478 1.22360022373260
8.24346204823066 7.24255261720359 4.23825434026641
5.96968258352171 8.56794012065291 0.733601458918948
8.14267645946265 9.88087637562374 5.20339924093370
8.90990912395488 9.22548087612042 2.73373622216120
6.44519374385082 8.69322354400194 3.40321220482467
8.08088594220157 6.41549709350194 6.74739244159121
5.56324885243132 5.93152589014303 5.56538635315349
5.82184636717428 6.31165341749889 8.09536263639237
7.97450881871072 7.55168037133914 11.1600309359949
6.29918790560126 8.30886038580854 6.27257731316397
8.75675790442666 9.95379889747236 12.0579036471047
9.13934294796077 9.18838502121627 9.55772705821956
6.53337711946535 9.52870290248334 10.6970969770928
7.40814624021130 6.82406240437836 13.7423236966457
4.92569094774530 6.98528556173806 12.6882584680611
6.88775954182764 8.64597373907646 8.58373632479279
5.97040144710985 9.02075523873997 6.83649436652623
8.47267485034117 2.90153882941755 1.36377517822893
0.200494609282727 4.10639188099210 4.39216636559448
2.88441081749164 1.54901457829854 9.12507984452539
2.10503374675423 7.80375835501405 10.9382438127811
9.67078594467648 1.84967394448563 1.86086174868249
2.54637276257605 0.930368863532405 0.667972517266661
6.21451370652866 4.10887183776887 12.2471331460116
8.46586909755020 4.87890510573196 9.10076844105923
==================================================
Total energy (eV)
--------------------------------------------------
-777.382530659375
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.387155708749592 0.794095391350117 0.586859644456951
-0.918534608339206 -0.882082515612236 0.297135282541060
0.519108008230471 -1.74731961844905 1.88261839196205
1.25549631320732 0.761387941218170 1.03128501474945
1.46074956755066 -1.17899225389312 -1.00944931185097
-2.73460126349487 4.07666488347541 -1.76914608844261
-1.85029847603019 -0.315991997706125 0.682470762372046
-1.75354449924805 0.933594237821443 -0.243996775219839
1.33151264541290 -0.323998859585897 -0.119516056782063
-1.37252210694103 2.53374474200847 -0.479481690853238
-0.609961126708577 -3.77428433440045 -1.69230812351405
1.44659336127448 0.553150902034461 -2.12984330827240
-1.07234003461040 -2.55494860729679 0.518579767221555
-9.344446213987014E-002 1.27458284650551 0.454390411069711
-0.112906221851294 0.929829388658811 -0.335919747377959
-1.51739151954378 -0.643247143174516 0.713458952746492
7.447610110649890E-002 -0.100907137599159 2.39179435857838
-0.667913352455236 -0.378337591915011 1.522160048359103E-002
0.378381749060988 -0.628575364758881 -1.19574986015045
-0.305652364842712 1.86352976390953 -0.409963038838183
-0.644987226702920 0.217154806758858 0.284676557618324
-0.306640364737042 2.47356073344458 0.354409022495387
-0.799420018446713 1.10774574541997 0.666115895621671
-1.32499991864353 2.24005054051409 -0.602878367741104
0.439536483844027 -7.703551062426571E-002 -0.250242916741309
3.54755042808453 -2.48638695228055 -0.816251115836755
-2.48129427417511 1.47336354610619 -2.49305188383118
2.97494534512387 -1.15568454454026 -0.877927655107871
0.172155685869894 -2.43305195254408 -0.468911215156842
2.72801127107687 0.443252569592964 -0.205672497487895
0.567308169741702 9.988572233725690E-002 -0.561367767164246
-2.587355851345126E-003 -0.426024367272456 -1.36669448320625
-1.38228072082573 4.95817671060739 -0.542402791322670
-6.024462245715558E-002 0.264441723202397 -1.25575023146662
0.735140383618551 0.350771377157654 1.27432395239888
-0.157190284369397 -1.46812776209886 0.140661153447892
-0.664106430827762 -0.578510651278148 0.474797167598093
-1.09629559939181 0.636184043592469 -2.54660423113209
0.385430743016829 -6.181294024580170E-002 0.455289267676025
-0.222908364501903 0.637949169225639 -0.650220687219425
-0.256872516853316 -2.92640321172789 2.01615197933846
0.263721401689548 -2.58721843827653 0.589882527892382
0.606071246562879 1.19420231932657 -9.014461984106312E-003
-0.772348486853994 -1.42666688277305 -0.448808741120992
0.368840588340112 -0.599787260795797 -0.295767555209304
1.62837278827478 -0.332906185761189 0.615621002887047
1.15542024988274 7.673076349720717E-002 7.044023613713130E-002
-1.05361007557269 -1.33360197392634 -0.360615351427933
0.447357539223056 1.58653053123737 -0.371466642406436
1.71026771713156 -1.79753313599483 1.09324452791947
-0.818556324883740 1.57298215759027 2.52332307738545
0.304767395405017 0.907443110272183 0.486465473704054
1.75392700446015 -0.125768248009910 1.17737782465903
0.563284374294126 -0.463670367775198 1.50870338456178
-3.808213352848400E-002 0.457002114953142 0.218339924888692
0.169231694942343 -6.675854637372784E-002 0.937752790481774
-0.100352004338230 2.26575369760623 -1.49317437072595
-1.15103350731529 4.714097051352421E-002 -7.969520493775312E-002
0.345132036261720 0.597039794461688 0.117599168013277
0.495902036505818 -2.62675808362142 -1.54047598604901
0.752666473979080 0.104472920977594 -1.683807017346870E-002
-0.904214883531770 0.312113989427552 -0.775088512104501
-0.820611713966341 -0.703366811781575 0.580086046660987
-3.17293081012647 -1.02977248487244 -2.50077633538007
-0.146574208294503 5.200894985364006E-002 6.648129592532181E-002
-0.565691223226899 -1.26335091134029 0.678635071437006
0.523426437980568 0.770082367772390 0.572847527318190
6.481857953335837E-002 1.02297911089169 -3.72595752083374
-0.307804554190001 0.760553762028176 -1.13150854299203
1.55351117087176 -1.88190932534327 -0.113175579147721
0.471135630919362 0.609472965330340 0.306036768474859
0.156556667261121 -0.257438953138850 0.947577541806792
-0.589047990383621 0.716307855967293 -0.114927911140662
1.72729576353294 -3.14466723932623 1.14545057169796
0.350308505345043 -0.842232623904844 -1.26424201393231
-0.451486398666194 -0.157341945338916 0.339690041148486
-1.08666032275064 1.24183640144649 -1.53379641411601
1.09057873750542 -0.699322774355212 1.36252332958070
7.421356783149742E-002 5.725450406751909E-002 -0.814710675414673
3.09354077019551 -0.708963234732670 2.69367029532770
-0.888841788331228 -1.15914220636601 0.484597851636369
8.557723784356328E-002 0.564549234027384 0.628030722371344
-1.06748268763365 0.768009747600536 1.16041987137616
0.233219318994327 1.29174273035534 -0.151977019919412
-1.61675235252680 -7.658366460830940E-002 0.467163282511574
-1.76149309597044 0.279601167629194 0.110196534035011
-2.32785270112134 0.368632897206955 1.10872960712102
0.614942361127473 0.428430738577853 0.232612440636650
0.528547675752937 -7.379484614208873E-002 -7.020824632818518E-002
0.356728964384066 -1.23743213304626 1.10791934856081
-0.562729589744246 1.54031059657041 -0.436156732492822
8.831825517511097E-002 -7.186057800238319E-002 0.203130980209046
-0.964767519338932 0.326045063055000 0.392927576072159
0.334639195879910 0.842355430752022 0.780801232995766
0.121689983142684 -0.454900605882806 -0.597538681930463
1.46695642674668 0.696133444916819 0.599929471089250
-0.421496958280057 -0.910208282855815 -0.457572455573776
0.159081853705831 3.491078328133256E-002 -0.170388800111098
-0.348692174113305 -0.253712445844116 -0.400035827051252
-1.41192144622004 0.801608940302467 2.97619750501595
0.334932624203304 0.339935826090243 -0.611885210404922
1.02022586840230 -0.332188980739597 0.147162323540383
0.938559343133458 -0.734679414703230 -0.268554798314562
-0.882435670539918 0.861815783004827 -1.40584193526427
0.374947871155542 5.655268370290603E-002 -0.193421230693860
1.93589886904693 -0.651032700366341 0.724905289077399
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.170429468333925 6.77799474735707 -0.275426606856012
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.02654981232179 -10.2178496972150 8.74036803926229
**************************************************
Configuration num. 106
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.151070224564173
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.82272769845220 0.552669722711961 -6.488162429304899E-002
-3.181724746094325E-013 9.88514904387433 0.366485181951432
-2.511212626222879E-014 3.325334116212572E-014 13.9459746255886
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.58700906236662 1.74452811094601 13.6300595956312
3.59494327985227 1.17702563656752 5.43089259504624
0.980394769625152 4.11204892614721 1.71736160204922
3.46137727807962 3.71812321908771 3.64137582058926
0.938464284484264 1.81847212503114 6.95409876033748
3.95048492204922 1.84119909108483 11.8789305263015
0.960290538621077 4.25442236098129 8.85352667295168
3.47205094836434 4.19964660449230 10.6027719474486
1.02380466415564 6.83228534127749 0.355932978946732
3.92294182271730 6.02771782211177 5.42260476312169
0.591168208642525 9.02390874774154 2.35582791645778
3.17245003619875 8.56235148141192 3.80225163765938
1.54517414816133 6.79984681118471 7.13107770881695
3.45987555094106 6.58293313970729 12.2760374159773
0.656152884875413 9.21813439077393 8.92805225640022
3.24374304393367 0.240382575197411 9.66462263415902
6.15663042724144 1.84991424161709 0.181630600201205
8.46872667315933 1.57365107114697 5.01326555401190
5.79949281016166 4.49437736859009 1.77386015449573
8.25524874596015 3.55837732111207 2.64342892819189
6.20696813340860 2.08975449479985 6.88749959739593
8.64034063146507 1.54669231341042 12.3167208442819
5.62623538205597 4.76535473460464 8.83165969511681
7.42727430707708 4.11360302239572 11.2738632266694
5.87537608201703 7.05726394425908 14.0184992134369
9.01178236835519 6.42307114891219 5.45155158262410
5.53248123589207 9.29729565328837 2.12460980189216
8.02815585246047 8.78060497587603 4.05408691513523
6.41559238034390 6.63231578775805 6.64928999593133
8.47772951086879 6.65093718256174 12.5214505353503
5.91861140400716 9.46842084664137 9.24542004241089
8.08330053133305 9.17266550280864 10.8543755234448
0.771764058849539 0.867679046455228 1.83146776715966
3.43126005155916 2.16964281902926 4.09044523472242
0.967228854182870 3.09541505232570 0.481705520752502
3.32963400963026 4.47084174117162 5.07863308536050
4.98195216310563 4.06134080173732 3.10867930586220
2.36630933937371 4.18038094129872 2.51388471852932
2.45760619073357 1.49340172327688 6.49732929282309
0.246647173793743 1.29146468691146 5.55510489754472
0.379981814915208 0.857928757152820 8.14838302505110
4.47775120318664 2.84527388465021 10.7401314130661
0.868963042026329 3.35048599331635 7.46207378921255
3.70090400928037 4.99905143447648 12.0089587637631
4.26043390665047 4.99303959169035 9.44302760236271
1.99342257153469 3.75801820444989 10.1371357526088
2.58799059261241 2.30579189240077 12.4652399863691
0.269585052830237 1.20426013220275 12.8241806200759
0.596564659692127 5.75993925720381 1.48495814636996
3.52316518340868 7.03615566242056 4.26591880538097
1.02327211931521 8.34681299916769 0.993141266624589
3.38942661487477 9.48182968198906 5.20011566108240
4.01155188103616 9.03522946395469 2.45519110025842
1.52426898569252 8.62973512563400 3.61767365736200
3.16916156127541 6.71836079604207 6.66849527037056
0.508272772973098 6.77887970179480 5.88577488021933
1.34996523335015 5.71213174516580 8.23727214314158
3.00396033718100 7.42360559919832 11.0295913504419
1.38117616275114 8.18603899585679 7.90987290964436
3.64589221392601 0.356032663472802 11.2042615033474
4.28669093869898 9.19953909028673 9.15656723017890
1.86288937087855 9.30108947636920 10.0211384191811
2.52190816300017 6.79017613209786 13.7408303452545
7.380002935828193E-002 6.59455782160429 12.9639763230687
5.85023032063575 0.979724618297407 1.51724477403049
7.82754625367898 2.38858377628898 3.71909551722740
5.84041507542293 3.40244763539565 0.528900837619050
9.48356230658281 4.95610362317864 5.15175632401983
9.79732011239938 4.16796941749505 2.82843795209699
7.26202794562900 4.73567489399743 2.57727494644362
7.58767705973755 2.20210429252503 6.13261318337058
5.12841711633295 1.56083070377032 5.79977175846377
6.31706014343615 0.892984402179365 7.99770135830343
8.10004706310231 2.53750962040035 11.1805544462423
5.66377359255224 3.46900107529717 7.75799711295391
8.42511950314499 5.09708304317964 12.0434608442527
9.26452159418758 4.72191068478558 9.39139323991181
6.85499719078558 4.66912810162177 9.88118264788198
7.67213915043559 1.47222340238675 13.5973318905116
5.10706499107804 1.42144917386935 12.9263812680870
5.37045810868252 5.90555590925957 1.24527541117116
8.31649949850995 7.20951442359688 4.22926612974708
5.97709292148816 8.46595446444720 0.804693622777678
8.17279225740614 9.83088982472342 5.22933093497349
8.89682611303429 9.21423790016131 2.76959781552121
6.37220432157416 8.81410576898177 3.49869512388138
7.99732215515084 6.28906500156733 6.66105232718596
5.49112836306843 5.89648840741513 5.52672280988780
5.86218474490128 6.19518714661929 8.11845895188098
8.04098916305660 7.54055326814711 11.2263502140135
6.24752899675364 8.24657394659275 6.27031667003650
8.79547093375922 9.95132403074241 12.0521639328222
9.11123888447785 9.23736035519263 9.52683130673881
6.52511274059321 9.65806644883486 10.7950253856179
7.41636877724178 6.65851477101991 13.7514738780140
4.89406064344784 6.99974852256782 12.7155187096804
6.44708720574654 8.21083717157523 8.63685244207808
5.87242203043639 8.69561411580039 7.07831849883940
8.41907725452641 2.72783836078228 1.33352675425151
0.100987507020128 4.06154985691659 4.18271061845595
3.28082144518584 1.49246543063225 8.87893035874776
2.51971716994371 8.24555968655037 10.7668975173649
9.75987283817545 1.85009306180596 1.83905128115752
2.43731726466366 0.800266099014065 0.354536920955103
6.28952145159084 4.15058311868908 12.2380196590550
8.53899946764236 5.23584485463006 9.11007419691335
==================================================
Total energy (eV)
--------------------------------------------------
-776.284820979494
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.50260460505228 0.713778017097397 0.171506970455594
-0.133316222244104 -0.727367472884481 -3.60300575597621
0.830748750201582 1.92596207582087 2.826880156951930E-002
0.821557472106385 -0.408480478610486 0.511175233995841
0.167800356379562 -0.193193236395390 -1.05614722912991
2.45284461372886 -3.11974854654639 -1.766940589742007E-003
-0.521707331228800 -0.187124179458400 -0.164657591111687
1.31299850360596 -0.703299649615771 0.323728665083539
0.372188457071141 0.610197717076163 -1.28874434139601
-2.44745291452639 -1.28975564225102 -0.476368355692259
-0.710043919797997 2.19294613002649 1.65499294278937
-9.445861713775647E-002 0.212352387416357 2.19722083898314
2.43304235807355 1.06435798855742 -1.54757982741051
-2.75297440316805 0.368579993917343 2.39161690520547
0.101008033045488 -1.21839278428807 0.275401344039160
0.806089818510605 0.553688497899817 -1.64786843479539
-0.430634934722855 -0.943461178592747 -1.03773691208593
1.67307165884603 -0.620669145651600 -1.18311307049663
0.434372924916047 -0.435097944235584 1.32511732058761
1.78456666826547 -3.46683344218461 -0.518962464162489
-2.19689681436141 0.746109475802116 2.40047929595299
-1.66513795702103 -1.04920990227899 -0.832126835787580
3.85222022935511 -1.38697193035410 -3.06703163138404
-0.273315201854138 -1.90674078686270 1.12077058381035
-0.697028728998665 -1.93649296683400 1.23185512467926
1.95893825027982 0.165291480183751 -0.844045068370178
2.98121342990162 -0.750522541461211 2.08136603853651
-4.00921820813607 -0.440048644555599 -2.85766131459322
-0.645891946887166 0.873468681000266 0.109474329223166
-2.44768032234620 -0.967976253650607 -1.62473989234292
-0.637393367132272 -0.235329487239267 -0.197571268675912
1.51495467945176 -2.18720444698264 0.229376627861320
0.984929118192897 -2.99217809036120 -1.883021192852282E-002
-0.895602112974405 -0.875780528829509 -0.219349602486263
0.560877656091208 0.338845601284072 -0.489651290923344
2.705403263143252E-002 2.15588770345139 0.353278961859918
-1.14753422412255 -0.395759017041600 -0.919308073189819
1.38061842714194 -0.395596998745927 0.435607526215315
0.882842937154476 -2.902038753098221E-002 1.21142415433261
-2.38821677891611 0.218644633273653 -0.913069365380893
0.104463075200915 0.508708217441578 -0.635565732201833
-0.913473283355026 1.07233364553546 -4.924976105112613E-002
0.612978485022946 -0.522649690052143 0.849677605994452
-1.47034599184423 -0.716584561327956 -0.868972402040502
-4.21814131246302 0.427572760016835 1.49959359832931
-1.60592337378574 0.865999013500750 -1.94148796664071
-1.64716265681686 1.63850821803847 0.872913557811491
3.86096066993725 1.10398752713401 1.60165279669724
0.211287336740791 -2.17707338239597 -5.184251225789643E-002
-0.116073501000353 1.24406375034646 -2.66961394931741
-0.641821405351405 -0.664988315567419 -0.932320746764929
0.651297322353898 1.40213209529765 -0.237564599390529
-2.67749215888228 -0.427677639745508 1.09525140442983
1.33059432527070 -0.182721233012184 -0.671563468459316
-1.64968443521710 -0.484888523870323 1.27190641240545
0.116481691483573 -2.971168527814613E-002 0.487893836580169
-0.570029450638792 -2.26473760483703 2.16977935089520
3.541660432477363E-002 -1.29264630610270 -7.999445036725281E-002
-1.05970199547915 1.61962765368498 -0.111207111319008
0.287153921063548 0.605236215999677 0.417953979872339
1.10806500792690 0.353427362442181 0.537747070911887
-0.990353796176010 0.690725474394634 0.806416005748383
1.67517312028534 -0.976719489805474 -2.13439723301225
2.52576854080927 0.903254948296133 1.83217641318042
-3.276654226467540E-003 0.504407023385983 -0.406954529721518
1.65991568116145 8.549326088133665E-003 -0.158907820068839
0.366416099995106 0.737628600089357 1.08134309734530
1.44594992174402 -2.39537711616032 -3.07566216264324
-0.897933343896005 -0.579091367996478 0.443982338385747
-1.69127887813387 1.39737994538668 -1.23552029737703
-0.522081002870085 1.25093036992457 2.31027238581043
-0.287870233779779 -0.143573757345012 0.774880643327715
0.213154927339678 -7.266823217947206E-002 0.374635898206955
-0.987648963574898 2.36859548463365 -0.543457766691649
0.838938481024541 -0.574547547530501 -0.632981400460505
1.45818850058239 0.344277232349443 2.783128524752122E-002
2.92659432371702 -1.08426949135816 0.995880498983087
-0.253900771784554 -0.258457370238130 -0.359308126704866
-1.39192719094539 0.560234294916128 0.972958823934286
0.598761154820445 0.630614064376523 0.914679749356605
-0.432913715145562 2.41291938697794 -2.08701146040296
-0.190375649465676 6.325943690488325E-002 0.316087927976080
-0.495586826100382 0.939086112863460 -4.686265784154642E-002
1.06118505516350 1.94172927169106 1.11874186661957
0.938051353452880 0.789888823500151 -1.18564030183954
1.31480354732679 0.479137085725196 -0.721520592834299
-1.05881705930938 -0.186385891864505 1.30169957471896
1.99774825431781 -0.547799832284728 0.466420732275349
0.589986964058118 0.419439251639007 -1.04346834934916
-0.375390682824405 1.04442731447139 -0.263726814312931
-0.562528739092166 -0.490313234109702 1.45336738654364
-0.292657483812650 -0.437295537338778 -0.137945263017887
-1.31357039544824 -0.209801878673053 0.577502113800067
-9.870660756604353E-002 4.702942047876066E-002 -1.71615998096611
0.181016293184004 0.292259639060327 -0.365759513082707
3.63722329587955 1.39856486736126 1.74067470779598
0.254089751371809 0.675520804548552 0.546547673469186
0.436356156206885 -0.143025180051505 -1.15860911925794
-0.257438856786317 0.900882525933337 0.924089150355635
-1.41527120275026 1.17286846262477 2.68361068229339
-0.503673232764290 0.105979126598049 0.382942492414850
-0.699210214816553 -0.670117274902460 0.231598627354579
-1.81346724245682 0.823567958691417 6.277008212806062E-002
0.393241987425003 -0.283040151867568 0.116537704946331
7.418433753842378E-002 -0.470587634201740 -0.391971807548800
-1.50281235861472 1.25314549293381 -0.874709514086546
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
26.4447264345030 -16.0466214990338 -6.36845137549592
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.76393881616494 -17.3203252141585 -2.54210862788703
**************************************************
Configuration num. 107
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.151070224564173
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.83508486213855 0.524548310425839 -6.446559528912302E-002
-3.203745746306025E-013 9.89173594407256 0.357048369720089
-2.464386051227352E-014 3.152491461624716E-014 13.9500498950106
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.61191314525982 1.79073627333535 13.6952349840243
3.66395959140528 1.19176642517319 5.32716400744061
1.02283625613117 4.14974445040987 1.82542452007490
3.52530923330754 3.76323222718688 3.73136581306053
0.890470770365378 1.76952339734923 6.92786954645411
4.03254136283609 1.75341219034673 11.8902728486418
0.927388908411795 4.13146740624946 8.87261338763943
3.46006157644748 4.20826850406222 10.5934700916450
1.03034928498605 6.83723976718850 0.346651842700787
3.81623431891856 6.05564712890691 5.42678190313236
0.650002394560137 9.14066506334614 2.39624384688658
3.22002826866092 8.62918769397890 3.82693056502678
1.62820509421588 6.76771500262104 7.22740816735661
3.45367676667804 6.57658182786358 12.3530004678599
0.667074470928587 9.22539235855924 8.86934015719192
3.25273619046161 0.295245759857011 9.63245552014601
6.17370363351404 1.91803165894640 0.145257061417686
8.52784030621325 1.48545049937010 4.96036244756659
5.90598551210101 4.46782457883507 1.82176264889310
8.25478956421315 3.43752442761826 2.65775424901498
6.15375095905213 2.19504356635630 6.88274523825836
8.66585095682988 1.50286472476834 12.3235411601205
5.66395987912245 4.66273618875009 8.78203308558224
7.44944570909325 4.09518352788049 11.2422889691909
5.87040220403799 6.98195526992960 14.0641309106232
9.10977745861195 6.38154507628591 5.42308768960436
5.60975754248821 9.34659744779618 2.10819475255930
7.97360483912461 8.77230108919267 3.95690770872895
6.38597645986606 6.57592373679216 6.62538543725662
8.45769650984262 6.63875647268968 12.4759445240034
5.94058342801627 9.52514840237195 9.15144883274073
8.13563129612463 9.11299388726987 10.8415632343420
0.776431287152957 0.850080922794655 1.92179185626502
3.43097111786536 2.23227465943897 4.07970357727530
1.03511470625946 3.16644508886820 0.495011279529487
3.32338384661532 4.59732871281908 5.08859551396190
4.93957357704388 4.07331228861466 3.07862773670253
2.48034511490568 4.05384584054734 2.53608816171358
2.58690507194822 1.43907696986167 6.57694550576232
0.192718205665644 1.32934184526397 5.46096781538314
0.406738153219651 0.894229590845948 8.15310747141620
4.39015213077731 2.84558869876962 10.7322479598950
0.887070400019030 3.28122653137104 7.51270664379906
3.52663547709731 4.97813608068194 11.9697754527909
4.10987345471225 4.93261477844301 9.38510583508998
1.98995543284878 3.72587341049042 10.0282768331609
2.56730313317026 2.34301703688061 12.4087325075107
0.329182932634541 1.15524748926771 12.8558708150883
0.612251798909996 5.67439413246495 1.44393863672854
3.58931293535021 7.06920288773267 4.17050454178333
1.03096469801411 8.35558554858915 0.943555834724812
3.43730945741117 9.54404560915463 5.14484138850694
3.97346961857408 9.03730669432812 2.38961609605385
1.60190778936062 8.61647366191538 3.58377769652221
3.17012082446771 6.72524901290825 6.75641832651662
0.558996280263831 6.81170154131184 5.93109124466209
1.38734255585123 5.65345664436334 8.32462446955807
3.13849936463654 7.42322977341645 10.9822093062938
1.43314135743129 8.27955144809677 7.81230065121261
3.68177228063691 0.332872987695819 11.2102423538512
4.33380552211839 9.27883574932916 9.17986804017239
1.74763617391484 9.55471386060742 10.0592390061392
2.53061071106089 6.75127147092456 13.6291088713150
9.851797543199207E-002 6.63295439623286 12.9660130441708
5.85234747606783 1.02632527079058 1.50506273358014
7.82421699086956 2.31411038820918 3.68860183831587
5.98841745917353 3.45631450048728 0.549060077672138
9.39714399316549 4.74764409563818 4.99361742171171
9.69970461003443 4.15029604436538 2.80967202384184
7.28738743336815 4.77963979201841 2.61389149115351
7.59850584831934 2.32642371282607 6.19595226140549
5.10903688497088 1.38919172305375 5.97272531604453
6.26814194003572 0.940182382537459 8.02003025208920
8.14428657924786 2.58610661255521 11.2686835257487
5.62623035338247 3.37144842188170 7.78073818641546
8.43007930844002 5.11342414447673 12.0643153263885
9.29430322724013 4.83456385615563 9.39341167927411
6.91645337968964 4.62689856923959 9.84090543720373
7.65275080818013 1.63369737826624 13.6273549343897
5.21032421049707 1.35912524584732 12.9522671766948
5.29217631731017 5.81449760916979 1.09662421984902
8.37166701407001 7.23304106740903 4.22530183275845
5.99491918802357 8.51825666777412 0.816907535090672
8.25492709497247 9.81216473311714 5.28886060026400
8.96356764558929 9.24609190145160 2.72794612116441
6.41242880305945 8.92209797411632 3.53211028038811
7.95856298932307 6.29062340790417 6.59433331854691
5.47620628701435 5.78470271436743 5.58288583129851
5.82939184668921 6.13771160984175 8.08306076597623
8.03698393265239 7.58349545169595 11.3250568838499
6.16991123721489 8.12373597316307 6.28707497759547
8.79918720027496 9.88974550252309 12.0880699908562
9.12309734152853 9.24219729921188 9.53425903884993
6.53135974254704 9.58040817828953 10.7503197823091
7.45252100617348 6.60711491257995 13.8022589768910
5.06320265491221 7.06693735903350 12.6918850266639
6.79191591190284 8.50980423135061 8.38139565527053
5.77942731640548 8.79694127045918 6.84142745093427
8.37740780399252 2.79781862954104 1.38398058946860
0.205254597366884 4.03813685168215 4.35874745593408
3.16486401031513 1.68949791841482 9.14711930102704
2.26207012715328 7.77536162177229 11.1234553397241
1.418531706464073E-002 1.25056100992596 1.37930854985298
2.49598678628218 0.886318329392769 0.434192826889304
6.21311881021780 3.70849778584868 11.8523769735922
8.78896668184047 5.52404169256550 8.93516655989677
==================================================
Total energy (eV)
--------------------------------------------------
-777.344484184014
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
9.159855127808120E-003 1.60799383147468 -2.56506927680662
-2.25326832075377 -0.211514529431619 0.639413152618163
0.132965675410466 -1.21874795822610 -0.593811645437265
-6.937841499064597E-002 0.194782505773834 -1.33719376110779
3.32925433644628 0.197125085438123 -2.32315335526035
-1.06948392681592 -0.374493283632023 0.325536694360105
1.77795365891953 1.86374740710434 -0.236345627913615
-1.30352479522946 -2.83785938437008 0.125512934422903
0.168528839072910 0.211442601770965 -0.850791908514154
2.71104256073492 1.93113701761193 -0.116285826604870
-0.418212461883946 -2.52727617212472 -0.925235045687713
0.164548938829584 -0.733746776849250 -0.675994771532461
-0.818493188026792 1.10115802591616 -0.565947751288269
2.97155070721938 5.825470967602490E-002 -0.828978265433327
0.319407743727280 0.109063963993167 2.31911152735063
-0.698894784440960 -2.275215999264519E-002 0.554893929919344
-0.621378753862936 -1.24381380312798 1.12471447532142
-2.87717752742367 2.97090425973095 1.76632382386442
-1.87464687253844 1.81400309403558 7.942278241534084E-002
0.499101501389787 1.73750519414948 -0.488139672733358
1.30201158129450 -3.74046124011524 1.66404434875559
-0.703618184634519 -0.308216317819087 0.417602908265436
-1.10521617663937 1.62750373072100 0.493452472062732
0.684692125404685 -1.51398386555082 1.31049106018080
1.79514559674927 0.843509186368188 1.08861679666555
-2.157437862715622E-002 -1.33863026536612 -0.528639675724859
-1.10407115227977 -0.428133271190001 1.91072372366445
0.335051536959790 0.851081958100944 0.220521893416768
-0.605689742296932 0.437043704170241 1.04352287565860
-9.693876964723439E-002 -0.422632294992751 3.17969106251393
0.901556082222755 -1.60407369855418 1.52123841503995
-0.805305213853223 0.406219057647235 0.265972151568225
-1.54384029682656 1.28314093159494 -0.808278850330145
-0.201996586441291 -2.21022387178258 0.867153096726136
0.282943316569093 7.081769910937530E-002 0.446227324568414
-1.55199309746597 -1.02941837159034 5.618940597229147E-002
1.02233999492123 -2.523274439898567E-003 -0.904562645244810
-1.14789095007067 0.586929682610097 -0.113645005648518
-1.70801788981277 0.354202409703577 -0.437275606360607
0.830498694228929 0.651463011917784 0.857166404035184
-1.22333453946112 -0.566910096413578 -0.960014090795781
0.471607264169937 3.949956591614404E-002 0.615664086270373
-4.922329999320983E-003 -0.834409193858227 -0.950044510824795
-0.338703376428026 1.12762934150305 1.21692813646252
3.00401051849321 0.913495391056430 -2.34823954701371
-0.727777901585239 0.107946524750342 -9.450813135680988E-003
0.582648856699554 -0.325615538676311 1.55967267916222
1.95474536239009 0.832686322397486 1.88245735786913
0.777079897488386 0.630531945247347 -0.420874063582115
5.493430887878269E-002 8.889662738853875E-002 -4.804681094557158E-003
-0.787814896149658 0.369949715589389 1.43861786193421
0.785695195223844 0.898096371192252 -4.023741723973179E-002
0.503543488312179 0.262759621970971 1.48650205849881
0.363950222804112 0.294719864095670 -0.282289082337900
0.293737468350272 -0.554590630851790 -0.590326257597871
0.115554544000706 -1.61596451696742 0.586047704449077
-0.657175535053877 -0.839965103669502 0.565256992661994
0.152329478315562 -1.02120418266560 0.942830326840399
-0.913356683092356 0.345204203273201 0.293514842792504
0.402159098780716 -0.229820209960144 -0.211179755784630
7.913417911273535E-002 -0.277985487477483 -0.412806533981411
0.125279575169318 -1.04696097330289 1.858425336093631E-002
-0.482098686374367 -9.810555535723377E-002 1.08814270391643
0.337191269536023 -2.767116042549151E-002 0.812421080222397
0.178876787638682 0.734429677956229 -0.316128608333094
1.00202481391041 -1.52352846447320 1.23873437972921
-0.202212261179400 0.339586356055596 0.675785698724170
-0.709123057982567 3.07178097905832 2.69173905825194
2.13181574407386 -0.173542674016299 -1.25512907222588
0.259633631770997 -1.14327422584598 -0.541279327322792
0.787512784358717 -0.730241488439712 -0.916751449602164
-0.226954749976441 0.459555049338419 -1.39799517814672
0.988584518752338 2.70604527687717 -0.985722268600676
0.435620772348601 0.722405243124231 -1.16938563195389
-0.328493721807058 2.19798423698899 0.438421026092675
-2.267376006181566E-002 -1.81804157909564 -1.16565420676967
-0.443945960055723 6.032410530648468E-003 0.621302829169852
-1.35933578925261 0.110411675179688 -1.74990425528668
2.00346302496354 -0.669389502613781 -0.800815246429456
-1.27118670185527 0.815142180305654 -0.761328465520954
6.039062138660039E-002 0.306796945391014 0.531489543067070
0.154921403400834 -0.217308719836018 0.346413959959280
1.572573279241108E-002 -1.86539638641754 -1.09748595559754
-9.570948708446558E-002 -1.39491283378932 -1.39559325034257
-0.544131089411927 0.325037716667632 0.121983218315283
-0.293490982863355 0.259887610626100 -1.35451425689092
1.65245902248786 -0.718152388558422 -2.694498924099551E-002
-1.56750466060701 -0.484632637564070 -0.983369340967130
0.566774114961615 -0.647532494650133 0.167109528742193
-0.811339841174110 0.467333704198525 -2.28917317538897
-2.374252217002907E-002 0.709474939423354 -0.870596487468642
-0.535098657498857 0.395705117354599 -4.556530490386576E-002
-0.129387326584848 -0.469273316491848 -0.439903290714185
0.964105366946170 -5.957244559171414E-002 -1.97126409784218
-9.358902230899312E-003 0.660720598341377 -0.604041675308182
-2.12382507331780 -0.543957027796058 -0.451643184417772
-0.780418133816585 0.238758754307793 1.01510058122381
-0.151235222718166 0.285868456538312 0.151129122447422
-0.184465368038665 -0.323856794330587 -0.728400556509245
0.107808162858479 8.194373902950955E-002 -0.314828830638087
2.314552830150045E-002 -0.455046937161692 -0.329342240366888
-1.15996533029075 0.968065167481950 -0.530156333851485
0.710017996342993 -0.453297122382077 1.07954575489276
0.295661040659067 -0.247530345683996 0.166272780332280
-0.515943278368295 0.527359925791985 1.03986654198796
-0.358323948207369 -4.189135505039070E-002 -1.469687044866051E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-10.3130950474782 -1.85290475462380 -3.32376531078505
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.08164868470196 -16.7797670495331 8.39586171646640
**************************************************
Configuration num. 108
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.151070224564173
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.83333442007059 0.488559472094865 -5.324223811501443E-002
-3.246532697698433E-013 9.89923835994448 0.347481258962976
-2.465688813040502E-014 2.965363079438753E-014 13.9574202961114
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.69365544104365 1.87306293691645 13.7149736548891
3.64338307944613 1.25869721750852 5.34679051130594
1.08949740001966 4.06843174124921 1.80126800660928
3.60160983965340 3.83154453918309 3.69507353814945
1.02267392645138 1.69867639979685 6.79312077573847
4.04594539670621 1.70657876737768 11.9641973608903
0.924167178467586 4.14029101382273 8.81935768773526
3.40917278301177 4.10713027079219 10.5057951238834
1.02173167280704 6.82857404389791 0.307127686598391
3.86742772906029 6.16448758941982 5.35146974203415
0.755018081347240 9.06784809643899 2.32873447174713
3.26158176818931 8.62875594597558 3.79637352010450
1.61858282978086 6.80995777833752 7.27381876909628
3.56709527010165 6.50595604481086 12.3790270546971
0.710123962707780 9.29546661708244 8.97801298966312
3.16989718747955 0.260660131403600 9.71847796296410
6.21385066249002 1.85479935100289 0.178846827152760
8.35668552040875 1.54015739916300 5.10521502204739
5.95183955714345 4.53630317197201 1.80218478615685
8.25385658760238 3.34750459899734 2.64691386381556
6.11174323965198 2.16145237454658 6.95810204354656
8.71880477200603 1.57720167529350 12.3430085433445
5.65228499888257 4.72363942731573 8.70816479198024
7.47306048726188 4.07751769772656 11.2428380012239
5.92007453902880 7.02877220722399 14.0603041567202
9.10362525854629 6.43069767851486 5.45262975390590
5.58549534455930 9.36120737117226 2.16029908840121
8.00000836382368 8.71164232556436 3.88119392027127
6.42432160534458 6.62296887268951 6.67400608660371
8.44308781470839 6.60514420969869 12.5701817434665
5.95317128246323 9.57227695409135 9.17779059737329
8.16895855636787 9.10350354469119 10.7981824664985
0.734351739910740 0.848341162255472 1.96600223607875
3.52337168083235 2.26533840731044 4.14402466700713
1.11008497663493 3.20899492182987 0.485003341460951
3.17184009806399 4.61049006136842 5.19423451420922
4.99226401612141 3.96761309704010 2.97806080636118
2.41830329244806 4.02690348740182 2.57363915146364
2.56450062856291 1.37068818406103 6.58450496215687
0.117662778412998 1.42739940491438 5.44862984405996
0.346429854143830 0.840036677181614 8.06251882527631
4.30923125333942 2.79600757455103 10.8138216986189
0.891636415576867 3.15597663900451 7.61318873649129
3.31304995449433 5.00351131270832 11.8827378022903
4.20121521229455 4.92056474765442 9.28993707800858
1.90923713415932 3.76485265537462 10.0009216727114
2.67306597906774 2.29740217182339 12.4862872203651
0.422502964708193 1.27796851780824 12.9295532518341
0.599733870835431 5.62554535564720 1.33680738039374
3.63249292549243 7.04666179316256 4.03723531281570
1.10983097456773 8.43842150386996 0.909571021359904
3.54047864318728 9.62607219241240 5.15009945722211
3.99503184905427 8.99672092574345 2.39491952489590
1.63565372099790 8.68601811323103 3.59293322453725
3.17933471168695 6.71387697515554 6.77319439353229
0.624872042056463 6.70131933541086 6.00804564523117
1.43242445630688 5.63685195019818 8.41564978092319
3.17634351382979 7.42370453786721 11.0750310148897
1.34994593862511 8.36027024943900 7.77256185878520
3.74590409236503 0.336919006471190 11.1856358314627
4.36336509135421 9.40362466190347 9.24776392497654
1.71706109372834 9.58430122324729 10.0629431112303
2.57464564510370 6.71070439065277 13.7543889471359
2.942504837521132E-002 6.63223882626287 13.0370905431716
5.92132112722900 1.00165459150341 1.45610667727127
7.87916357959294 2.27973063903187 3.72872224055281
5.90782035212513 3.39310224434431 0.549019615663157
9.44602286140842 4.97341619592912 5.11367554833507
9.74904746612479 4.08525668476160 2.74010010697768
7.29404109963259 4.65806594920917 2.68547335092263
7.57316657691998 2.32038261381501 6.25167359316133
5.09523479860036 1.55112902795665 5.88786729518489
6.40420551368166 1.03719749332586 8.06833474629633
8.24818793519909 2.64462937274571 11.1681459630952
5.53847212592043 3.51299067341637 7.64146950272405
8.51018232722762 5.06500088288419 12.0294967421176
9.24997377930616 4.84621002927942 9.46440296789375
6.82926735596740 4.56042990130705 9.81594380776473
7.78951541620483 1.59009557465650 13.6962152105854
5.24277444841044 1.30034222723791 12.9798971852163
5.23779054997410 5.88439402265853 1.08587670647397
8.35289094093178 7.17067158324743 4.22303183410334
6.08023910233101 8.47075421635856 0.821761435506816
8.29135768458793 9.75247730424357 5.15350750672131
8.99356894228683 9.24573238639130 2.58890323296924
6.41043331588566 8.83944197341754 3.41194231674372
8.00240088850810 6.21498628881504 6.57592813273873
5.40735648226889 5.76693780179613 5.49452468758145
5.95610432378504 6.20958337665321 8.14455426111581
7.98740051546885 7.57416667294269 11.2165125499607
6.10314905618307 8.14880946975320 6.14960452661617
8.78499862944355 9.97617269771766 11.9536152204135
9.12301460432764 9.13027703028151 9.43643757020307
6.55854208939315 9.53124095379865 10.6547535270112
7.40853864935692 6.59354378116428 13.7806322410628
5.06627785143817 7.13850500615194 12.6630176075225
6.60115485985076 8.38501571864282 8.47809552975600
5.82785838785863 8.97872633318721 6.50658987540494
8.38874499592467 2.67255449139291 1.31751752301361
9.69145460315408 4.45164931743665 4.30243013374797
3.19797452044875 1.51884262025407 8.90743641394138
2.47798603578487 7.10482383927533 10.4328030110900
9.72294226477861 1.64832505272988 1.37661707686050
2.67510739489172 1.13565588764181 0.566469965783695
6.31460730111192 4.15748412160236 12.1921918827970
8.48630987160696 5.33824301756392 9.13145941290397
==================================================
Total energy (eV)
--------------------------------------------------
-776.968040693249
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.355913086263056 0.302855023798658 0.123751855681623
-1.24482988309988 -1.29703394485350 9.327104713148017E-002
-2.32575173579430 2.52533734133124 -0.915202263117295
-2.88677784423114 -0.616332976247971 2.14234694615900
-2.52232503408870 0.849020695374881 2.48313716879647
0.458422274688857 -0.948930999155748 -0.203580104531835
-2.39096546600579 2.13287053739646 0.761318583331823
6.425331434873680E-002 0.986432424171851 -0.121011406406246
2.20940278503747 0.723465975240020 0.926392406856314
-1.59863993855511 -2.18071028698132 2.20382516105364
-2.95583531719633 1.77603123854317 0.446633340832575
-0.621586639152899 0.478555362757696 1.66525602231244
0.410789534303379 0.287041264287948 0.418546999920443
-1.65609846835463 1.86339360241803 0.388872772626284
-4.05006739081187 -1.93679942470321 -3.84441334006023
2.44597926614232 1.03755791274979 -1.57563691738345
0.999257897643346 0.593464259263280 -1.46779226171034
1.88824571131318 -1.50478340183222 -1.20591664192990
-2.47491425769186 0.238752434917801 -1.63444300308250
2.49841836124474 1.04584055603871 -1.81963031926827
0.668599497797372 -4.753098750431337E-002 0.840394572248033
1.02562464051914 -1.07405498318399 -0.791877135672339
0.767782385768422 0.252441766986152 0.472702765066726
-0.278019220911351 0.688780418090562 0.522520794661721
-1.62149525755683 0.741200415594339 0.633284029102809
1.08226534415949 0.816851388858847 -0.448073696262243
7.316935320022545E-002 -1.50485624808387 -2.44149075784189
0.898659424823395 1.77573057348203 -1.21181643606543
-1.14463569578339 0.204813025835227 -2.49577587964152
-1.11015738934955 -0.190802629665373 -3.85937758216937
0.313435801832315 -1.18051820151911 -0.926338422558269
-0.974518654899588 -0.546623714140293 -1.14498818650959
-1.72140661870425 0.212525111784361 -1.67804701498885
-0.947936403336106 0.595394774381520 -1.26378880267562
0.228982898445772 -0.531688726271539 -1.16637382363213
1.15059670648577 0.602021884969851 -3.10252774223386
0.259091530801075 0.646460905840768 -0.288997257402226
2.92379300288983 0.449239676998809 1.66965331990571
0.953598410658621 9.185458536154778E-002 -1.08356077416880
0.138548595753600 9.551912900590642E-002 0.254326960078401
6.198228632408560E-002 0.738996332557750 -2.11678046142756
1.49098282379211 0.794876542707520 -0.766678994516046
0.379792347156327 -1.45744309034769 -2.71444250571046
0.547863892406805 -1.18934362116367 -0.309707912771274
-2.12906429030263 -0.628795437148012 1.93152924472515
1.00487765209877 -0.926712445905865 1.21637654921819
-0.734965849244908 0.767577395663799 1.01663051497984
-1.23157639154241 -0.544621121830709 -0.237243867725801
0.925370500207386 -0.184450762646779 0.617122438123082
-0.271832174086041 1.14962364977989 -0.120595966818596
-0.306659122514722 -2.31785039969901 -1.00735333458696
0.142869716301710 -1.40145977142938 -1.77921987710229
0.598785813245942 1.06377221331726 0.277300362025448
1.36982849535892 -0.458417762597212 0.497571957499884
0.303953317119415 0.161223155011334 -1.23783113045694
-0.747257212557535 -0.104691248529235 -0.351970264084925
-2.885269992374711E-002 1.64431455987926 -1.05521092293768
-1.19162670793333 -9.128873760121846E-002 -0.789706126311353
-4.566281811397975E-003 -0.484979690208754 1.10958714455039
0.112450978757951 -0.332410775414787 1.54926279476334
-0.651677719002141 -0.750292391910097 -0.921017616920591
1.51328775870582 -0.822447792141727 3.76198960009160
1.02404347634285 -0.448298725441047 -1.42176007065878
0.933478229108367 1.03357836595371 -0.145208128023207
-0.612142728972325 -1.24819993744619 2.34080014218132
-0.115261392598764 -1.03691358009694 1.00314593125626
0.468943343799515 1.50067638512148 1.18362005039513
0.972421064057859 -3.45884636618386 -1.11497694297655
-1.00025843166386 -1.08548279530364 0.965915167430819
8.243923846908460E-002 0.364346243790554 -1.02075417765492
-0.884113397631179 9.519474433927075E-002 0.568140089916909
1.21933248451146 -0.193571556282916 0.594550186529656
-0.218897580577695 -0.138007447422827 0.517363205177206
-5.211062832042909E-002 -0.920890921806728 0.783823940819232
0.696748245329503 -0.192359976558021 -0.534543281240063
0.200950116893923 0.676076673761620 1.691134442977019E-002
1.58947656263381 -0.601648993635020 -0.243330917999691
-0.169883009734340 -0.662009146482272 0.136196387245070
-0.648460633754838 5.058480361967463E-002 -0.939220994992362
-0.421340917304413 0.762569331420455 -0.587287893343967
1.29775264705376 -0.895499066734862 0.844218612431294
-9.795932291749244E-002 1.18255932821340 -0.443286094629707
-0.912161274972713 0.857959388490727 0.965210983481407
-0.407727338942842 1.72467481561973 0.326762826104652
-1.23827801232860 -1.23686731229325 1.44420927349497
1.42392826610634 -0.148654220726969 1.11073292866236
-2.05975767526606 0.705904289750814 1.82015393559780
2.93590460031513 1.14162020360770 2.05231058902647
0.163481961131212 2.302553062565013E-002 -0.489641364311654
0.704109050918183 -2.58442725221570 2.33526477860753
0.557606475695405 -1.69352661957875 -0.559337484709495
0.548128085277067 2.19583125461771 1.88682231726077
-0.193185977413135 6.611329755383499E-002 0.783343215150722
1.57459412853062 0.730151769884104 0.452577419231567
1.06869022879806 -0.342174889965472 0.160021099250987
-0.437997291895642 -0.993787540176839 0.891467048324829
-0.455589936430386 0.904199234350828 0.285310709434974
-0.195386628321121 0.730671704214676 0.730927223308284
-0.453981374905924 0.395317086422347 0.601587251163944
0.172988013513511 0.992775112391620 0.445446764804019
-0.433917681318537 -1.126632910869580E-002 0.583806620557348
0.977134216342247 0.230238071678319 1.07423715337301
1.77792470312151 -0.797723851797757 1.43384318501014
-0.278050093990576 -0.290226718793025 6.239827084386445E-002
0.110458946153168 -0.540686672859258 -0.364125452574103
0.278945060784283 7.953395165768769E-002 -0.462578981513574
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
13.4287266303686 -16.9841803019558 1.18388462376577
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.24103237637211 -20.6469697961776 11.6733317389935
**************************************************
Configuration num. 109
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.151070224564173
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.83968740400649 0.460088616792183 -2.832986885038599E-002
-3.110757929597558E-013 9.89745129626194 0.336149376138045
-2.513945044280330E-014 2.883450084993918E-014 13.9774751468168
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.69778653850821 1.91456538322307 13.7600554386207
3.64063816058842 1.15523080116393 5.33492222655668
1.06838365010246 4.08608827366850 1.81355913381980
3.57296871175232 3.79005702428094 3.73989007051975
0.940895207339836 1.73981539654433 6.82360108079661
4.00169457686990 1.63818077068973 11.9821371101187
0.824162627673962 4.24257969568871 8.79341264371422
3.36506751107146 4.04651272050019 10.4883869273030
1.08242420706425 6.80114550844361 0.302628862599124
3.84443495298270 6.08370734469469 5.32393693310456
0.657927937793188 9.05634354546237 2.32859632125036
3.28456520892380 8.62533523096788 3.86890982209135
1.72094332025449 6.81712504857313 7.32529389534528
3.46359579240613 6.51488051047875 12.4064512406165
0.595821199856322 9.17250485873858 9.01663735828500
3.24328976756143 0.335134138834678 9.74384156443666
6.25444979104809 1.87283700688674 0.145913448519412
8.38893656806911 1.52393299492543 5.13475801715970
5.94426583374868 4.52345598649618 1.78867466483042
8.35502859246280 3.38229483879653 2.70724473869060
6.06733725523127 2.10882665436968 7.03897144411916
8.79909281586933 1.64654080579682 12.3259013463553
5.61540498412151 4.75493492537593 8.70266114490170
7.46811763610668 4.14892643985129 11.2512730037593
5.92170752004349 7.05132024474410 14.1266148421854
9.13662645961210 6.47354012564905 5.46474056941033
5.57971177891042 9.29482421643669 2.14799210541392
8.04576495791789 8.76455813274250 3.81553016281283
6.43537609899577 6.71195527761796 6.58104356132328
8.42416687334375 6.59115874179989 12.4356961547384
5.97740625435387 9.53356003897051 9.17821684585646
8.17920387279210 9.09176505620007 10.8422407269795
0.673570148425885 0.789872749429449 1.98392729649126
3.48972372235008 2.24473141863609 4.11005490179591
1.19606214297699 3.29644144304716 0.408584416779742
3.06484180339665 4.63781369670609 5.00361455045218
5.07139776863918 3.99323454905218 3.05730585691006
2.45643676017116 4.06551630536960 2.60714510375316
2.56292516123451 1.23741248364103 6.50405126750421
9.073955056614554E-002 1.49117405941642 5.42714664130029
0.375404490073304 0.745930260534871 7.97246095591159
4.44500378201362 2.88780219998955 10.9556109341871
0.906532963300325 3.18405817477569 7.50113934922061
3.25993582093481 4.95108613113678 11.8531662858585
4.11005363019790 4.92463255983527 9.28309845580505
1.85804035438601 3.64163636777293 9.96971318748984
2.67803537771706 2.31139956650513 12.6476960912233
0.423916727476686 1.30962403233446 12.9160581849617
0.617350417457433 5.60360748487483 1.38211656523968
3.63621370262828 7.10411071656082 4.06154157321182
1.12146964693801 8.33128034648808 0.917311977387437
3.68487822528714 9.62307055173573 5.03360310822904
3.99137899165944 9.01741811448600 2.44914436090635
1.69217254556469 8.71152321326791 3.56523540642440
3.27814528659269 6.76685397660677 6.67352515698163
0.664218062690672 6.62842088189028 6.02447159951682
1.49108377061777 5.64338896864174 8.32599293596919
3.19934192115757 7.41397745548819 11.1232081436181
1.38129126406526 8.26588010328046 7.90831317973847
3.78721559830560 0.237297468604509 11.3048197160711
4.34556169765709 9.34152688895925 9.22104550349528
1.69785431946194 9.44777964264041 10.2215608665079
2.58333497597854 6.56249053652309 13.7651384628012
2.910941466999674E-003 6.75326359821597 12.9960805546309
5.89662868458810 0.982210188225278 1.55803315799305
7.95828248787110 2.31318597788727 3.81964546187384
5.90437336469564 3.44755395622991 0.573373891942223
9.56842025171190 5.01736336277953 5.12194691083533
9.79512821733622 4.03378496555862 2.86198277594262
7.36819024594968 4.67751522974985 2.69339298135520
7.53161008241787 2.27428115912498 6.32859952030563
5.15468843472535 1.57806558181599 5.88953202166213
6.43222118972497 1.07666818049927 8.18367847290073
8.35745204635789 2.65914985553800 11.1524538983442
5.67708782227192 3.60440045595202 7.60476380477110
8.47222430364318 5.04332402985705 12.0669933118356
9.25780588845609 4.68547281954613 9.44062295512444
6.79761063796687 4.35985951864974 9.73007298389151
7.78300214872180 1.53295590192361 13.6643285658034
5.11416505342521 1.32750295626698 13.1099295844055
5.35257035650525 5.85575001803403 1.18675713239203
8.30559244220623 7.18417073364950 4.15481135874042
6.05809543899957 8.47687763973040 0.865543697680925
8.31501818462362 9.83169606163426 5.11524983642883
8.94298432900054 9.14911079000393 2.52295509588877
6.43402774602650 8.81581557080624 3.44048510180089
7.96860193650907 6.26253281464596 6.69634368215840
5.55057237726629 5.93880449700798 5.39624702473274
6.04600675100166 6.25532519845305 8.18740147859324
7.92879174385733 7.48922535525488 11.2251631883980
6.20945013112003 8.20188786725331 5.96635762080885
8.84594470438538 10.0551816590207 11.9145610415219
9.02415088556997 9.02556570413766 9.42785245053543
6.61832323245454 9.53427130934745 10.6532118640303
7.45338697132327 6.60595262981293 13.7600897549669
5.03936416015550 7.07748121042026 12.7155712992278
6.74007557147919 8.42979931765940 8.14226030530862
6.39120851771984 8.55807499479936 6.87289676798676
8.29003435259904 2.70368644475651 1.42448121750359
9.82536771668809 4.58903558559401 4.15451594515292
2.99943277449331 1.70442448678429 9.31184926492179
2.70333694885762 7.14903406403450 10.3666152430497
9.82068721707884 1.69512669423253 1.49821950005559
2.35603939647258 0.727852442039864 0.434909471283850
6.28471072035237 4.11329017805929 12.1107692808125
8.47360911277390 4.65302533404527 8.87917368472655
==================================================
Total energy (eV)
--------------------------------------------------
-776.650897503711
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.59293086359011 -2.99692469904129 0.908192542500291
1.47033073455789 2.60571168381188 -0.566303028389898
0.949243818437805 1.58390382579630 -0.273455410894980
0.942577591486689 -1.04955694396218 -2.20558666381868
0.960469469377823 -1.29752626100253 -0.734438988650776
0.853525783350503 2.64912806092834 1.49069273225613
3.37374972670942 -2.45421068440451 -1.01516416232979
0.163099936819706 1.26255332186958 0.633860840836856
-1.77938037865827 -0.231849161630369 -5.317259796266156E-002
2.02884273635550 -0.174492303633597 -0.605384177193949
1.12360341251759 -0.197318079561827 9.780312849446492E-002
-0.798761706237198 0.635830478191808 -2.10634534770272
-7.883287986043050E-002 0.910848202487142 -4.05348490333307
1.64610754151937 -1.38913558792133 -0.461593487442465
2.09055972432363 2.04208886237820 -0.587212031725605
-2.09813313051051 -2.93366603434202 0.583582975947875
-1.39992302816923 -0.688086336694779 2.49605669553946
-0.236426945152998 0.631553147729880 0.710683326054610
0.603694821042655 -0.823739775511174 2.43645579259490
-2.27181139902064 -0.154748716662553 -0.107026484810158
2.22499262122383 2.24545336358645 -0.246975748957433
-0.801243028775019 -1.69886488685472 -0.190333165579453
0.346587922180626 1.45118192723607 9.671402017001753E-002
-0.961769816089358 -3.37157854547652 -1.77547713891722
9.024675768032933E-002 -1.55864002465341 -0.564257589754845
-2.31113468451224 -0.265999874173264 -0.398412828207882
-0.283980579122770 1.14568990930876 0.930281267281205
-1.72256656341381 0.229709151343036 1.33177394398469
-1.32999494973292 -2.62318017608154 -0.217150165901659
0.741640963460656 0.909632049223318 2.82018760977796
0.363237984329114 -0.510374414937024 -2.11702833716447
-0.551556040971335 -1.26334697917003 0.271800038886602
1.25465838600068 -0.118874078212113 0.699911494885805
-0.617563014146697 -1.54420239034666 0.831048307175927
-0.643703929289877 0.375668579078373 1.31403887245181
1.41689188800501 1.99094219067453 1.18971553982835
-2.16232340156276 0.183585850514191 0.717078567222288
-0.162574584375410 0.250194571438399 -0.756843239375141
-2.22321115360335 0.963345191368940 0.905545407886779
1.48541704450257 0.243900884360971 1.22505706131476
-0.379233715218975 -0.902500416143340 0.218903476303553
-0.527006099732710 -1.30285550112425 -0.414286047768936
6.321060189986125E-002 1.48430611926393 0.572507958181414
0.228079238650590 0.879730165713197 0.210046811534056
-0.349438526524053 -0.825542271097730 0.859285101510484
0.284584585208916 0.445218913345621 -0.260968482266445
2.90312334329132 0.843585800476568 -2.88397621282720
0.457178008290039 0.335408519440584 0.819687990367861
0.583639571992672 1.00412501238530 -0.474486414840721
0.164208056343624 -1.96335214415023 0.991687632639016
-0.507502085235757 -0.441581897139983 0.702327523965324
0.217710522059202 -1.23838834375419 0.315347727560839
0.779570640827416 0.563082307649262 -0.200877779000001
-1.36544648997896 4.183253293208533E-002 -0.528879632092907
-1.66855761012037 8.217004971108501E-002 1.22245555677030
1.54339494611241 1.76568618544848 1.46322816936038
-0.578491164226485 -1.03537634668056 1.63154223104189
0.115094305985880 1.34182024397859 0.253285222274351
1.700740221740447E-002 -5.947888630160597E-002 0.557258455975878
-0.588557777020175 -0.550783718080893 -1.51479774526213
0.122942928598149 0.574099095041046 -0.315114331534517
0.942416731065349 0.623989283220541 -0.900124703252845
0.544636209584544 8.278573049736467E-002 -0.368708006923020
1.04778035038922 -0.249154018102345 0.625274893867716
0.569623156442031 0.735950260467306 -1.33265642743650
-0.321208205500682 0.334512685752676 -1.08197663124875
0.970746050606606 -1.28073616509899 -0.667458041709157
0.711750320684181 -3.11629851245333 -2.67944153884419
2.02824665709552 -5.943746686261616E-002 -0.288789781468340
-0.819190012035819 -0.159102934559993 -1.91229905878779
0.694619447581178 -0.810742144620347 -0.536681643026930
-2.45328093085676 -1.23637849096761 -0.743329104384292
-0.943360605160360 -1.37358723016333 1.69671442664721
-1.53878761843170 1.58349073064452 0.408736488122755
-0.465432378970665 -1.44687384800875 -1.10454128135439
1.60872720777849 0.636841925324457 -0.246160463333456
-1.03880399179612 0.585240717138461 0.544148350925798
0.976870112826178 -7.441955667933754E-003 1.82920275302073
-0.168170634766970 0.547219341263244 -1.24836221303518
0.674878394003795 0.573853024566354 -0.386946788323673
-5.330407238879081E-002 2.47320535212512 -1.08657392355141
1.61413283046568 0.435365529336575 1.78865484811636
-0.236194926119132 -0.331448569779812 -0.992736781670441
-6.213598504254398E-002 -0.843644144556962 -0.618102170091002
-0.283479661611833 -0.321650566897221 0.316111768470106
0.942124190526352 0.264154007896210 -0.163310096602875
2.24622162347539 0.583867993983648 -1.26928588084373
-2.03461776519549 -0.909029605487683 1.13883560999493
-0.816267466653386 0.144807080617388 -1.76430823999751
0.347290701208663 1.16541020191246 -0.708744609273758
-2.987990602001775E-002 0.277801867227268 1.60269739840146
-3.357928228529213E-003 0.154334534733717 0.512286977132900
-0.422221480413040 -0.146865734849738 0.727858981236443
0.117701395645498 0.113289453328961 -0.204297366730243
-0.478176054516930 0.347465958947916 -0.319255798116499
-1.00652918879904 -0.918686650589785 1.42223146306042
-1.06478847607493 1.60110799989328 2.22939097093150
1.286178505872938E-003 1.95272212150800 -0.216764657191491
0.265415374464213 -0.102348845553830 -0.277578832774711
-0.631710015327985 1.36202439816000 2.56846458674079
0.127131251293100 -5.961444510395529E-002 -0.392301643476577
-0.782149994522034 -0.444887256417171 -0.833776257211296
-1.63952462366848 0.507495833910421 -0.775649724891128
-5.648307872798512E-002 0.919201102899797 1.304467584206655E-002
-0.100368964437638 -0.279086715097232 0.119929147068744
-0.658972660614197 7.688419171748216E-002 -0.287402751035142
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-15.2776691231525 0.846157387392441 -14.8888190052785
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.92548712992349 -7.65075580876496 -0.372316369813339
**************************************************
Configuration num. 110
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.147432124813955
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.83440367916320 0.423001914961458 9.267958919660420E-003
-3.029290197111333E-013 9.89627900249177 0.330354369538255
-2.551883038409094E-014 3.017011060936631E-014 14.0056705206288
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.59668385332609 1.94732348875069 13.7674204361173
3.68781016107422 1.10031222488354 5.33124099229101
1.11457592519384 4.21182828552822 1.83889692894313
3.59531562708113 3.66317966614107 3.72670893354266
0.993667058324096 1.71897380772052 6.82060167380035
3.99880262253029 1.72529054640889 12.0192243728796
0.903797788902338 4.16030965066266 8.77944374922087
3.37038935235586 4.01777106040716 10.5582329649767
1.10459461854775 6.76019703319609 0.277279197496328
3.87557008137189 6.10991844817533 5.39778731490819
0.666956733533665 9.01595845024811 2.29762863633905
3.20920512223528 8.60167751970973 3.79442721748529
1.72054076096428 6.84257100410711 7.28105965203444
3.49088492795761 6.50573754954335 12.3886717579165
0.690359283696140 9.14749197386106 9.03244143367866
3.23406355331354 9.91031010273782 10.1751226281932
6.16994737487684 1.74645066535529 0.188164046784757
8.40185528861680 1.51931525770607 5.18354973731056
5.96099406005914 4.40883731531833 1.86806915431050
8.36490833315807 3.42629707156448 2.71402082905642
6.14682444036401 2.15266113372472 7.11149026069093
8.73033328923554 1.57029580699279 12.3266493507689
5.54040784488517 4.77931260763853 8.75321558519215
7.39806904103764 3.98510223429687 11.2240761698628
5.92133693983025 7.00860194650201 14.1742127084175
9.15330257579458 6.42384572061013 5.51275644029811
5.60186220809421 9.33156674168800 2.13831331983397
8.03537307177584 8.74356545872418 3.83286626858052
6.43172074270406 6.62164289046528 6.61170204342840
8.49719556049119 6.56806885700721 12.5020440887453
5.92822243211317 9.47823495013773 9.19563005258760
8.20128827046651 8.96616000578492 10.8362419167897
0.574248055993092 0.787021515845899 1.81083409477815
3.41074990566370 2.07561035279356 4.02264212224873
1.30838821370460 3.29615769657164 0.530000674093801
3.16646031023766 4.72487792868418 4.98967518320235
5.03917053795800 3.93805720206218 3.11187890698913
2.54019471032256 4.09327080345010 2.66133278042465
2.47971403935918 1.14762936858365 6.49328231546300
0.155491901487675 1.42989369096917 5.49343044002825
0.425421840249902 0.617132740216119 7.84934536088471
4.40322416173809 2.81981932355898 10.8892905722049
0.904663678549926 3.23717706379466 7.39857402918666
3.22140460347341 4.91350750752309 11.8854115202967
4.04075285936046 4.83047697872333 9.29374850865538
1.86315767621776 3.66474676336848 10.0185401682606
2.68468979429605 2.34026762854801 12.6237518879460
0.364641589851545 1.43521704969224 12.8888435309953
0.656184965445229 5.75161294145338 1.37762841168346
3.59451036203070 7.09563507221532 4.18583665450337
1.16905546045916 8.23897639886479 0.994227446229775
3.88053486061473 9.49506075859720 5.00540424101106
3.94293447772786 9.18590332636317 2.46390771517923
1.60983011548684 8.65341400342111 3.57765099273627
3.23657239036234 6.74458062795960 6.71733392088936
0.706701475479193 6.69558839560094 6.04877500346402
1.51919323530878 5.60669577142990 8.43615210270960
3.15714962253786 7.43761294455808 11.0579068241077
1.48258974022417 8.22927114212304 8.02206223827423
3.91431106750913 0.244765634534228 11.3190893915513
4.30365413103419 9.25627289503191 9.19633644730074
1.71568951353887 9.29645496181679 10.2360395612206
2.61830720008507 6.51667240582907 13.7544405415661
3.042669733898757E-002 6.78796467159575 13.0332316869435
5.94726296409486 0.990918861663207 1.53739583832897
7.93471052373038 2.26943911087438 3.77743049957496
5.97029890581349 3.32662833316626 0.632472260982410
9.63323645345234 4.89575313689831 5.28575111550887
0.109627111744689 3.55012644755662 2.95571168601932
7.34205305937356 4.68439052486361 2.59565797879917
7.56395400021226 2.15546975069091 6.33267113486408
5.12850040242829 1.51846049837795 5.98881364400865
6.25148997928242 1.11261152427169 8.38844442959060
8.26633679708683 2.65713680864940 11.2214887625856
5.65203061111394 3.61338386889329 7.61318657467469
8.52031587446969 5.03416036545624 11.9941537177169
9.19615994740956 4.59107826218684 9.45130169627193
6.79601093793420 4.26024724812585 9.73245014203154
7.70734927914958 1.53900004861063 13.6255583854243
5.06314076856781 1.55040541465588 13.1342170188016
5.44665414076244 5.91972279891886 1.32174984199945
8.49638274213335 7.26682844451542 4.28531310116825
5.95833466118469 8.56623185148290 0.786617889369608
8.27102499207270 9.80567621110042 5.11587592862956
8.95585484444853 8.96935182266644 2.52996770376441
6.43085500940856 8.93927357098488 3.51824684695363
8.01824938642439 6.43034177833185 6.69366122649188
5.46117724114828 5.91506546840011 5.52629349074206
5.92241255957316 6.23729574084629 8.10641004261538
7.93197557075656 7.47581126570007 11.2541395506292
6.24526195205259 8.19923990303352 6.10754874477803
8.89284083932013 10.0994380878791 11.8050347276956
9.02268216478254 9.02636042812140 9.40549066506929
6.62941293232687 9.39335640220190 10.6436255850029
7.53530870917295 6.60395532305634 13.7800753947102
4.96070920972410 7.00258328858375 12.8745618026997
6.46697445684051 8.55412558094491 8.30578681763545
6.80621524323393 8.98955838262817 5.96629187768809
8.51081471913779 2.90320169474819 1.31011677471120
9.845961026580284E-002 4.20525823665846 4.25275530586944
3.06070691868426 1.22647791735562 9.03217687840594
2.33024691065311 7.09805143754004 10.5517803694124
9.41613361865197 1.42747448569993 1.72266809577305
2.55221520586420 0.984972392437433 0.497734545740585
6.24821685073508 3.99879007545838 12.0631863705193
8.42808457172876 4.44399757380207 8.91969435288888
==================================================
Total energy (eV)
--------------------------------------------------
-778.502956727123
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.14993767428940 -2.18141551726124 0.193012457015909
-0.236053168051200 -0.583321714763806 0.369007151192999
1.97963831203471 6.829839469265075E-004 0.523590439631839
-0.610511898968668 0.723290868745023 2.00477026759523
0.527045409787333 -0.481122379734718 0.814833168178800
-0.411493081563282 -1.04375832690854 -1.74380591280682
-0.975971583987475 -0.789271183843147 0.339196287591971
-1.19057146042617 0.516087628883878 -0.884012381868535
0.395771095134079 2.73196217965510 -1.85909615033007
-0.253642918959292 -0.391212360480184 -0.506771083193703
-0.178079802030064 0.671961508119103 0.252681533752588
1.34683903136563 0.539207107032454 0.995294559375689
-0.265981162421044 -1.89810158694367 0.928315034824391
-0.346805440433988 -1.40911186598490 -1.02095172020797
-1.60042319594976 1.57801187586139 -1.23712778446267
-0.711727812601146 0.956407908163449 4.195262910043796E-002
2.21884451375008 2.83922827683313 -0.180052150621254
2.38071753376032 -0.441895533617685 -2.39730664767984
-2.58631495649228 1.20568722273759 -1.39311546521979
1.16271762869749 -0.544158783395145 -0.259188145148159
-1.32834801551218 -1.21422197285296 0.795759284037311
-0.141879726389501 -0.261982894841373 -0.115029226386034
1.92660512523201 -0.363722464084796 -0.532646024930670
1.47661949196748 2.23635284887319 0.443979748130948
1.95688558370167 -0.448600114969691 0.765493199203530
0.991594378716162 -0.635052113523744 0.836358318331229
-1.81315317660349 -0.124775774533655 2.20630649041035
-0.717981076983581 0.390464606214763 1.15373431210909
-0.141224036751400 2.91204305582150 -0.288635517888834
-0.619711672230262 -0.830471142450882 -0.841047734436792
-0.971262622432730 1.05844724942492 -1.258882552887665E-002
-0.588611471320728 2.65600971646825 -0.978364728303261
-1.73145220991668 -0.426698352961778 -0.209873428377773
-4.768679948423720E-002 0.201388629230591 1.05522539727788
-1.11550789012346 1.69730735789719 0.763265828401155
0.886148880586334 -2.31697363659920 -0.552222617725357
0.479000897150146 -3.376198371039078E-002 -0.200254527917882
-2.64166201874334 1.17214703259265 -2.86481488725531
1.99806130389729 0.601084439615486 -1.46622313672416
-1.78160994500025 7.930749041213775E-002 -1.68262083540602
-0.562532695977368 2.784037356185675E-002 1.48538361022171
0.327671179762489 -0.323636952320573 -0.510579401052822
0.426031361323954 -0.306360166582398 0.841503879929947
0.840506768654335 2.09125571383602 0.780732131698555
0.237768973136306 0.138152470926040 0.799108001303580
0.191089063229256 -0.607444863136193 -3.096852638103208E-002
-0.928518906958054 0.669559837938158 -0.381271612126695
-0.552399379586454 -0.203616330388801 0.328393114085909
-0.143571379731179 -3.47331259171219 2.36849839072518
-0.176514350887970 0.602882859602217 -1.63244887886947
0.119978482208214 -0.210377413521962 -0.891027983158656
-1.31774534003751 0.907445772494600 0.642894079571596
1.73193027713677 -0.299644889912775 -0.884791371459228
-0.554049441206846 0.434185282395173 -0.214819370921042
-0.264929334336860 0.209165655472444 1.06804413942533
-0.756875630509779 0.582325118911019 -0.326893892972531
-0.204509728374438 1.92599203101225 -1.31212747577894
-1.45284385910687 -1.28629324470331 8.592066216325496E-002
0.596548475090491 -1.08378021773758 -0.857431096269786
-0.788810669018696 0.391019313930832 9.369548378035479E-002
1.35907109621377 -1.41192954875214 -0.411433463020158
5.533854294494421E-002 0.312298167403073 1.40991771416439
-0.590609287900622 0.256451274654345 -1.617257184971704E-002
1.62175174536108 2.392859315346838E-002 0.274446823617151
-0.154936291722951 -1.08435605707797 1.44741122528942
0.502212975959333 0.607186368219946 -0.337887502509806
0.422087101070224 1.03164784694450 0.769683748679659
-0.285346539243890 -0.281357813198648 -3.09187045278020
-1.28395059034067 0.279804172688180 -0.451051781260218
2.09467021492176 -0.131943239244323 0.636276894842132
-0.762509257672068 0.585706013611424 1.62523825299304
-0.471637758271772 0.227128969329629 0.138517674358833
-5.977745938845669E-003 1.25638807926423 -1.01534167023932
8.065044789413817E-002 -1.45494185003004 0.144307234218653
8.802203105318533E-002 -0.392894055394567 -0.834259793719034
-0.767155581441149 -0.327118066778899 -0.574651218010904
3.16533388121531 0.413385989031343 -0.151483562552552
-1.21010462636952 0.960803802989002 -0.149862689990718
-0.478734936821709 -0.381315600277731 -0.434812992088440
0.572213186585844 -1.02949255860020 -2.560206401127597E-003
0.378119779360785 -0.472655842952974 -0.458067761752171
3.994185268546212E-002 -0.394283489401675 6.788694228270245E-002
0.187649668518384 -1.90044800368570 -1.04367251538057
1.547415075477229E-002 0.314618894937451 5.650921278325381E-002
-0.193285139578000 0.691986388590525 -0.124321546023420
0.451602298886258 -0.450687372090984 -1.49074542674859
0.999541965526758 -1.01761556613868 -0.134163847781053
1.03819216797265 -0.973146020902490 0.251095067705891
-0.436028437757104 -0.732281830504853 0.607655820491356
1.10977074482733 -1.95616414853484 1.46377907604214
-0.651477729772592 -0.621655736417890 0.553923549369941
-0.385218403374449 -1.42095473355675 0.269238847447021
0.513243041774373 -0.298113003793330 0.833407980411424
0.169970207744288 0.409484700614207 0.355340836106807
-3.23196395565646 0.913957927273166 1.35421916464485
0.265963759610072 -0.344872151165075 -0.306942774304002
0.710219721085232 -0.884774064080350 -0.783007780088925
5.336493530352261E-002 -0.660861497260697 0.559602735605154
-0.234164800928327 -0.142683368339769 0.604735714483571
-0.680338128273439 0.490453681368261 2.75643271145806
-0.325234709236145 0.697185865312860 0.526569512149487
1.75539227194438 0.723196703704820 0.931445998041165
1.55156644589922 -0.222654200673765 2.770206796394293E-002
-1.03173684730794 0.436281926536990 -0.302532093781358
-0.653754520795262 -6.860000720980314E-002 0.768658500388368
-0.986993463291300 -0.107169659607704 -1.06890854339846
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.405373068251696 -13.1455840809791 0.419800583494975
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-10.0038717677387 -13.5530832142309 -6.12250377680818
**************************************************
Configuration num. 111
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.147432124813955
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.82766725012209 0.377517610507503 5.573723760955514E-002
-2.950126951804047E-013 9.90340496468545 0.313419676914792
-2.578701392752930E-014 3.089410099046246E-014 14.0378736680049
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.58994574637175 1.90200777494046 13.7699602929458
3.69782980926860 0.997047147259117 5.38675217367355
1.14234448441400 4.24340237411654 1.90451830961114
3.57409616040189 3.55137300960245 3.72804355753775
1.05956010371716 1.71512893377057 6.81391941039274
3.97120128859723 1.73996017860762 12.0133022626924
1.04860479545003 4.11751767347034 8.85746111785817
3.38832857199723 4.12330847562442 10.6142992382303
1.09890839859708 6.79681844040571 0.242362111964394
3.93565843475494 6.10577207995767 5.42570186228397
0.597709747012550 9.12955953668927 2.22894134729510
3.24562357463371 8.66992382066987 3.74709973551783
1.66496541225020 6.79022873034327 7.35392217796858
3.51262191594422 6.49011809869655 12.4537899854967
0.696497010829700 9.21759932728019 8.93987140424214
3.18730604850293 9.87591813552065 10.1808227214192
6.22311952699637 1.81008086343306 0.283051942278621
8.46885293144157 1.46967483746919 5.18512557778136
5.89704127812644 4.40686522852085 1.88641963074255
8.39995363140648 3.45049807934338 2.72670096750680
6.13781565480839 2.16103974686618 7.20367672055595
8.70330452307176 1.47072973222527 12.4008602067938
5.60744559796667 4.70558039846111 8.77738935936791
7.36369446864952 3.96146006011022 11.3908840982856
5.98943799769089 7.01552525726705 14.2634698764308
9.18423405758318 6.38472062724225 5.50869844993905
5.54675838690933 9.29865684795064 2.13111402810091
8.02662799204773 8.78273123603407 3.87874536454295
6.46943710853974 6.69738360499754 6.64816296833210
8.44702146007339 6.46705617808289 12.5710236908532
5.91518732656944 9.42766195934366 9.22685517610006
8.15713113758480 8.95327350479501 10.8598284209120
0.486980385181273 0.842786990183403 1.76730764548095
3.31932040449141 1.94004105210788 4.06755562831622
1.23163042293020 3.38214126428058 0.548022449427101
3.39719955450366 4.51595275593770 5.02030665253437
5.05881764141588 3.77897623988445 3.08036883344335
2.52905530151090 3.99461498206005 2.64119277435119
2.56554094221611 1.07384653240030 6.52096353502113
0.181802230908348 1.41733208305398 5.41623618831636
0.445718956840577 0.703973523069528 7.93663645123528
4.36383601853702 2.72230561191557 10.8303971861232
0.880470395288487 3.23939111811323 7.41707599960182
3.32295752313812 5.04920709753022 11.9092306655564
4.09577881011324 4.92858743710367 9.38387474301364
1.91733427011797 3.58698590044124 10.0850885220397
2.62694960429061 2.38202539634929 12.6076889807087
0.265800729280726 1.53617582325011 12.9962143752909
0.566797218874499 5.69588386586694 1.50959908467435
3.60643263906609 7.12796094302850 4.17981444688717
1.14890578117477 8.29042153216740 0.979168215073520
3.90476927583940 9.41128214316070 5.02047212434119
3.94033815158471 9.31927788375775 2.45645056152763
1.48258353220760 8.68709367624747 3.68294208144403
3.20478157632478 6.69644498608109 6.87233932355802
0.691556883705347 6.79498763786063 6.06901333570012
1.46136573927227 5.62346926178966 8.48774944599841
3.03139365861375 7.34234305973354 11.1425650172998
1.57939307826392 8.25774681375432 7.95065421172408
3.90834477906758 0.205376610134068 11.3714403779184
4.35285191177346 9.11123241969479 9.16577211880423
1.62562525047227 9.24640168920593 10.2767282825793
2.64579617324278 6.48301435360803 13.8247184443380
0.112519527461226 6.69842667203038 13.0557890720657
5.96702123302360 0.936727047920881 1.64312820650903
7.97743038635743 2.22164834565389 3.76213285804284
6.02169987247108 3.35293133570422 0.729167823882658
9.62684268438199 4.82077507413189 5.29441904449632
7.501254913382986E-002 3.57347498938741 2.99894632805584
7.32058563216970 4.67942891891765 2.65237663232338
7.63039258589775 2.12822678740709 6.50718637170987
5.03342819020293 1.50730641252881 6.11964255261537
6.20597542777801 1.19611281233020 8.54470293284095
8.21328220531995 2.55223211799967 11.1780037650868
5.51391027178480 3.54212160588663 7.66831402376651
8.50423152461915 4.98099505706046 11.9406801915247
9.37593990534079 4.58454123736295 9.46575126129100
6.71009890889435 4.33685456461086 9.87791641646759
7.76416561704655 1.54484253126447 13.6751908900245
5.18586969082493 1.46431398649229 13.1007704999726
5.54078933982377 5.89246686254871 1.39315607890314
8.51476360269100 7.33519441849880 4.41494509472278
5.94914513780170 8.54852418402456 0.742888175850676
8.26735589245521 9.84041344329074 5.23049306547912
8.97528103540883 8.88275229391513 2.56597975137227
6.50381660282949 8.98524345368007 3.39159884221475
8.15261774371570 6.36389831252797 6.74489265028457
5.60260698069248 5.84226034957862 5.56616391083729
5.90252492176340 6.18645128507418 8.11286865667650
7.94807011504083 7.38859254918419 11.3280874772836
6.25135201926486 8.16798336970972 6.30385172876938
8.94057935946533 10.0305280504558 11.7889820108891
9.10271165087615 8.98521716571460 9.50400670592644
6.57192378128398 9.25425787725347 10.7271386008946
7.44966612394308 6.67761704966378 13.8952182674016
5.03042124253115 6.84195723783586 12.9531206868246
6.76659792227643 8.61099135265529 8.34808066367063
6.94790122097696 8.96512258555687 6.44461662129746
8.34304905279426 2.66769806669086 1.53162155170935
9.461811510441005E-002 4.20270232620960 4.25555650774969
3.08673632125281 1.33584203702840 9.39098149615798
2.29059286342010 7.08834352965043 10.6080695404874
9.40248869855133 1.69557445192291 1.83859969278738
2.22026273275653 0.755205099680778 0.178978302030692
6.12332334110197 3.80801449486823 12.2749979306950
8.71817027397753 4.63409706927774 8.81397474068573
==================================================
Total energy (eV)
--------------------------------------------------
-776.389240450135
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.843394217999930 3.13281827132498 0.400005933451567
0.695837200269351 0.122498246338677 -0.971761170584024
3.327422457603350E-002 -1.10713217988567 -0.703948767409026
1.12960772238795 -0.955238444777039 1.22778528633746
-0.280372578842651 -0.427035646306983 -0.440096992665138
1.45499119136370 -2.73083701103189 0.601129310276443
-1.67022671610764 -0.388169021323337 -1.89348478857038
0.891652090600444 -1.98669777111572 -1.23360129090936
0.902243773226474 -0.270288689331745 3.04425227991111
-0.397344132902752 -1.11726772830208 0.594817381241580
1.09436109462895 -1.04604909599869 2.73432675291495
-3.16195686460450 -1.23536817040568 2.27496740536494
0.321211768756632 -0.839216689079883 -0.401763310363929
0.515318936475332 1.96308998247876 0.213770936158904
-1.591473427537965E-002 -1.69921887338352 0.703223249034440
0.864437037766498 -0.778469518387160 0.489049265543948
0.116494647701295 -0.687205867431178 -1.44339927204057
-1.19018531569549 3.87105804319389 0.353506506492259
0.521989521624848 1.64879258700676 1.65887150310551
-1.73784466529383 -0.642468391451859 1.95209486396722
-0.497979011544045 -3.08421286317473 -0.289189520647037
0.506359064844836 1.15948673473315 -3.25423085826188
-0.625238330833556 1.79322485398760 2.788076832221694E-002
-0.705803491733473 -1.44024094940750 -1.95284281392835
-3.07194719517898 -1.09269417736215 0.717247809510933
1.71268682715793 -0.470111879074133 1.93060782524466
0.404201909531945 0.793578767696592 -7.680782466849101E-002
0.586453293693823 -2.494664136392988E-003 1.32028604531959
2.40533163557694 -4.11576597238309 2.21402296317561
0.604269839012114 1.39562924691285 0.438628914804300
1.36975185823894 2.38348368519110 -0.290220317493070
0.434494418930474 -0.382488415301500 -0.584777841386644
-0.878821155667808 0.808805947478482 -0.164046958004851
0.334553032040293 1.24902960259566 0.417049315794642
0.267172849913210 -2.00646620519659 -1.06337599780346
0.319939667845257 1.86507531583127 0.912883167661094
-1.46777078509563 -0.411724609569884 0.636619107756148
-0.534006642592699 1.07151851450106 -0.985212899641799
-1.55753339811229 0.905800202130733 0.395219887054189
1.37089601410618 0.716967179124906 1.02169911098130
-0.365467051763574 1.29950001483307 -0.350821886795877
-0.502297947910058 2.85961216564575 -0.754196217785959
1.50755471616810 -0.844198914808556 0.495943203142054
3.692721034603930E-002 -3.33985520267206 -0.336553361722058
0.291613486901342 -0.457317940676985 0.488950857454432
1.26548082728735 -1.704368574134116E-002 0.684569568341159
0.312524799002511 0.327922487493169 0.149065954649442
-0.603645747498210 -0.525377710298682 -0.717390031213423
1.19358107665517 1.67934980929369 -1.39431332033273
0.166036495153990 -0.800852654973523 -0.488748959850212
0.339247542361275 -0.741817858052521 -1.37468216243961
-0.567164990118124 1.53192052213019 1.16494405526498
0.595479257989214 -0.919402724271239 -1.09802409727955
2.14639245900377 1.22621798766284 -2.47438313744788
2.16421317780502 -1.50881645721523 -2.94174306096754
-0.666776482061702 -0.632815259201004 -0.639999447114235
0.372967561579835 1.28534815136013 -0.662735178113767
1.61676811906589 1.22979172629390 1.52304560291422
-1.02670042458543 1.07457952781752 0.931642960948070
-1.31927250932803 0.194488625486053 -0.423127022896262
-2.12849771446233 0.253271012311669 1.13848814337292
1.62442706813269 1.03195784671691 1.213447608577038E-002
-1.36334153574815 0.637069602613718 0.783683652222308
-2.01474787465423 -0.899139148502325 -1.46631438102914
0.221087335406977 1.56071466879728 -1.64628521705165
0.602055976444380 0.440509290878180 0.792509605642657
0.300633958316184 -0.751382074531943 -1.66766300278101
-0.148619790667261 1.01123081543516 -1.92161262918842
0.498510263695855 0.390629515252122 -1.19879298513632
1.72008465746425 -0.817567797545755 -7.350883468735656E-002
-6.277897328784353E-002 -0.528872313497789 -1.18403698823842
1.38623103112788 0.333049001160645 0.266395682759211
-0.319064832033314 -1.34376542041693 -0.466015957890125
-0.472872132885850 -0.470824726575705 1.80743057959822
0.233122265190663 0.861919066120629 -0.418867603437124
-0.131240853939138 0.694649206268156 1.42402199612839
0.897229390621255 -0.338854790569737 1.88852281983876
0.892211228695739 -1.227967267066839E-002 1.51910952545270
-2.83869822843499 -0.304493945609993 1.81727553994656
-0.102114558938313 0.613040858312566 0.728375441380786
-0.771310853800227 1.45462121596965 -1.08511022310573
-0.740949757239756 2.864595741454367E-002 -0.911986074092088
-0.615534023853122 -0.206684023960218 0.804090408950612
-0.784325683394115 -3.14261702531247 -1.57349578521140
-1.22895088421872 0.903277868731809 0.133776950071994
-9.529736241055338E-002 -1.43757606629325 0.679787961377378
-2.84163374301157 -0.165613623889748 0.520072875489036
-1.66592245463933 0.406794705302592 -0.401894638139623
0.500954396344453 -0.464731190134443 -3.098572627679055E-002
1.27840591543107 0.137123741334325 0.865189673957380
1.35894284476920 6.30222773723170 -0.728800646077140
-0.581633873599359 -0.138358972702586 1.74573320856456
-0.717787736204847 -0.465706501221047 -3.224098608747867E-002
-0.255128971437186 0.903159336460991 -0.613068675385526
3.69218747946197 -1.07803866770593 -1.88574040886632
-0.366071118909691 0.123495341550808 -0.348352410205177
-0.277556206942958 0.162711848472394 0.287025261371683
-2.06095867883118 -2.58614001715826 -0.519393998715014
0.331461845379210 -0.107852048914947 -1.12661199592767
-0.458719603609233 0.135683353197400 1.97845205007098
-0.364972167725085 0.219745237488734 -0.629446649086834
-0.880015736412198 -0.380078772587812 -0.500941341154180
1.36317208323217 -1.15643619782961 -0.224947494558907
1.07061688262582 -1.30450845881595 1.15245957141985
1.08068053906738 0.386302885487249 -0.307191909646919
-1.88354604385679 0.210552022970817 -1.67003028928153
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-15.7846619252685 -19.9222944805404 -30.5606082565316
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.28717396436657 -12.0147833112960 -2.18913587479450
**************************************************
Configuration num. 112
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.147432124813955
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.81920773623786 0.335390752862346 8.689195848225914E-002
-3.070778787449307E-013 9.90210543627510 0.292064069574141
-2.553598899114341E-014 2.936540389940402E-014 14.0725984597297
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.58182077593713 1.94270886069694 13.7954133044964
3.75490326552856 1.01452274889306 5.42678819697261
1.12538222646603 4.18851794387423 1.84452716481714
3.61069420608384 3.52227438135060 3.77579246246437
1.05325062111598 1.69799161067329 6.85190857014167
4.09517339751301 1.69641124626695 12.0539638691717
1.00452358988622 4.04252702089488 8.83941469040817
3.35812101491435 4.03491990544287 10.5997780097584
1.09158475890316 6.89401881482447 0.319902129848537
3.95508670120505 6.05861676273732 5.38814104344105
0.559956199296704 9.10921915373745 2.32811039784691
3.24117586317821 8.62568563031186 3.76815026572387
1.73926149745321 6.78934218501571 7.31854713924393
3.47873281696797 6.51356090005388 12.5404748916627
0.711392943470258 9.21433955002130 8.96590521678891
3.20953720961972 9.88425020682256 10.2369931187884
6.27110805600757 1.76374917931873 0.163194346062759
8.43298799262714 1.52451950131345 5.23053157654885
5.92253667041083 4.43030859750710 1.98218099441408
8.34732579950659 3.33467906024339 2.76290682562969
6.10069923857630 2.07169966190246 7.28368084201633
8.72387869504595 1.43843325602294 12.3450043484933
5.55968235526838 4.73609794557113 8.94543913410446
7.35479048975467 3.82779158455206 11.4261531653480
5.93360784293951 7.01858670291771 0.298055505077091
9.22412554108021 6.40478111925395 5.62576761025814
5.45899601345999 9.38979989204269 2.14916124207935
8.01171176487149 8.74076306529890 3.94160475868694
6.47300200101240 6.60981123973751 6.74595345307715
8.40221394594257 6.45667330892230 12.6463980203682
5.89401413994473 9.51172354406422 9.25861038012902
8.18486153187526 8.96371665152589 10.8609611119622
0.412148604875550 0.869943083525690 1.87348958230198
3.38007024776932 1.98290603996704 4.10320469032162
1.23566200756639 3.27320033990072 0.519434668855647
3.42916697344469 4.50637900302887 5.11820439752799
5.06579672849566 3.65882083271567 3.05033202831450
2.60321057464682 4.12786368711839 2.67824073566450
2.51748576056953 1.08773315690613 6.60687416211903
0.221213531010340 1.39449490485117 5.51226511703744
0.383432361739423 0.811314171154604 7.99840718385572
4.35463505407082 2.79584644356158 10.7986453906252
0.955541138132069 3.23135890127396 7.42408470429744
3.33220574399176 4.95540090151029 11.9358122739084
4.07080555327103 4.93472186940504 9.56763237426083
1.91537823885778 3.49347853045594 10.1618585920155
2.73872918341570 2.36863131316302 12.6814823796950
0.230918972408874 1.60932071111540 13.0135886048679
0.660744664306815 5.69438919168130 1.36727208727728
3.63198699954435 7.10856534871172 4.10567771179997
1.11523386466175 8.41506011995472 0.904772165755666
3.82008972572603 9.45695212156130 5.10658918328598
3.83870550616914 9.19676538739001 2.32761258626112
1.68520055258197 8.93740578611466 3.50071260299718
3.27558853490106 6.61559987811862 6.65361465738121
0.764174602415969 6.76560881459980 6.04222806683542
1.43096966500305 5.63154660233252 8.47583916141861
2.92903998493751 7.34787839997470 11.1559439578014
1.62552775365475 8.24992279050917 7.97043321036703
3.84278569947638 9.98424492104377 11.7995166515116
4.26809232226255 9.08778726401580 9.26467401406681
1.70562661485559 9.40159172888419 10.2756820588880
2.62775339585432 6.61858305648372 13.9292441337297
0.157377212505649 6.62626174094260 13.0255521451135
5.93261760379948 1.01759335908856 1.49217598413778
7.93992116455543 2.29778444642527 3.92419888337014
6.13814935905798 3.41795198541249 0.649645135519007
9.59424319182095 4.89721181054809 5.18379193058612
9.388095903448278E-002 3.54651689250070 2.94583081551091
7.44609184299272 4.63450400909478 2.60596320770422
7.57941135571859 2.08556760337634 6.52096259145630
5.14665883878658 1.43645065282386 6.15427449694647
6.15509655402903 1.25583907101405 8.67572061201617
8.12409386420787 2.40626375582900 11.2350691423453
5.52727810163899 3.54360593764095 7.74674518600671
8.43989792075210 4.97971262134935 11.9752902113054
9.31795333824738 4.50679607639331 9.64390441301311
6.67016768519478 4.49756132205262 10.1071518920586
7.72122878339960 1.48503695230546 13.6662103865097
5.21851554756550 1.30858677114402 13.1170996358267
5.53228584986735 5.98874726003504 1.47825840924323
8.55457363472286 7.28883447831797 4.49304129021847
5.91654084982403 8.50708442499830 0.804564325674571
8.29137685634094 9.76222887364815 5.21109915011826
8.92857710603584 8.84664878254693 2.61434724836392
6.46100521390018 8.89454174620338 3.36954712869900
8.01870970859599 6.12620283940725 6.82779094455600
5.55655344812375 5.89320225009190 5.61910819014358
5.97866951382653 6.12759157450663 8.21554031651876
8.02195099148425 7.44878655642414 11.4083947146535
6.24914592947447 8.28233643749123 6.37536961335392
8.93098593463658 9.87931049487684 11.9418325460912
9.11026650161531 8.86475237928971 9.47321682425718
6.57170924935407 9.30309089337142 10.7425882191740
7.49281933798206 6.56940764341221 13.9461999896185
5.05039615895769 6.64708738417297 13.0245165047609
6.81092714174787 8.68504680281054 8.53516028106737
6.68937649377423 8.79877123195964 7.04403634389703
8.42094921906767 2.80540918832504 1.41861001243558
4.079140466638297E-002 3.96782441700219 4.31536891232486
3.09646942882328 1.28564930789509 9.24368250964343
2.15702161990624 6.90616493423251 10.7163859849558
9.31396276451433 1.43179309148320 1.82463179297609
2.42502626464030 0.924294869523781 0.769648360810453
6.25159231446056 3.90966874215033 12.2889661000841
8.51394918313667 4.81196824682138 9.10388346223134
==================================================
Total energy (eV)
--------------------------------------------------
-777.272120733480
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.79162064843156 -1.61560445483097 1.11167441544164
-1.75574406226437 1.29953971909448 1.07849272845658
2.05746149591911 0.200840253260095 0.393849048054934
-0.426839918686844 2.20337277666601 9.360461885776458E-002
-2.043509173643344E-002 0.469934118943610 0.221275051774634
-1.52991435537051 -1.25601274479246 -1.35590818093727
-1.49872976928360 1.39463021555672 1.30762275789752
-1.06237539972157 -4.434767860048944E-002 3.18076539392432
-0.830263336039237 -1.14767874865480 -1.77566999249928
0.732592638123147 -1.14261746622372 -2.92323641913393
2.29385653608815 1.19492040141570 -1.58078322969845
0.253775390309795 0.817755805667816 0.975194963765173
1.30082620827936 -1.25490837587224 0.415047863622300
-0.188356703854822 -1.86702464684979 -1.46746430375316
0.736063551792594 0.781750684889574 -0.375896836466531
1.59412400859571 0.932607672156319 0.796167638524188
-0.542636092041899 3.87071700900513 -0.229873444935808
0.829339924227482 -1.48318566126373 1.58837203654773
1.60865484933800 1.28263048849373 -3.12761692114104
1.70789980025096 0.519297551685145 -0.230906403437837
0.589136479667485 1.61140924973624 -0.119284954476738
0.297774447079730 -0.715730030657254 1.74399839427796
0.460036276837191 -0.370469557371506 -1.15404033891275
1.46852828717344 2.60741965613072 -0.447269286882841
1.10569634303565 -2.59105839859445 -1.59726239245262
-1.00448232294163 -3.14071427955936 0.671170636127649
1.88449093669294 -0.642529629696742 -1.03265285060752
-1.13200715804731 -0.761377793181633 1.31393235496449
-0.141435744832382 1.36502193226149 4.050323197328580E-002
2.63502958427726 0.369128390370390 -0.961006180489871
-1.21549800878921 1.01119708059545 1.47915767737873
-0.719695038476603 -1.90696283240711 -3.192988316664447E-002
0.747369030191912 -1.53201363817603 0.431381888929686
0.176812544204040 -1.13137454953925 1.57856917585897
-0.371096788586535 1.60045472106997 1.04297244815225
0.488068569171357 -0.138389271355247 -1.03388291204216
-0.737085265005992 -9.057988592241734E-002 1.25586350995865
-2.10043197720263 0.331743748518769 -1.49071850348163
2.42036475397546 0.388077130475116 -1.63485636038655
-1.59736681673069 0.481957393170908 -1.37737256408980
-0.314472586013369 -2.55814662087235 1.87167787558797
1.28210548511194 -2.63162879473361 1.71037580696103
0.853634188012305 -0.336780739832559 0.154650289127138
-0.281883253338555 0.699891608299280 1.12514957624642
1.77097306433610 1.70499087401788 -3.23291636562951
-1.62740517010416 0.435831589380704 -2.41582500105557
0.118963591834890 -0.733015739556325 0.239449022358792
8.447193245013510E-002 -0.805827200861203 -0.969039306848731
0.544805488638157 -0.227816819112922 0.931087522916327
0.172825336408458 -1.36025287312505 0.289117252982097
-0.766122898823849 3.260630807106789E-002 1.06937825778317
-0.445009635941452 -1.24151812312239 -1.34517171839491
1.69796527034783 -0.161184659225742 1.06361052991639
-1.25287391089236 -0.543253534736829 0.227301834938023
-2.54355284729350 1.14582533345326 3.31352012446017
-0.329602721499944 0.337334017150249 0.209032792560423
0.357585996925388 3.896590173804405E-002 -0.759412867122402
0.480338809711938 -0.375983240127265 1.51982149242960
-0.897729035127118 0.877718540013213 0.727229437971953
-0.624360896210949 2.15991606079408 -1.22052438859921
2.08699507305575 6.060832893129123E-002 -0.270388738434766
-2.66992487057981 -0.660077797405031 -0.672488567129830
0.325759826626302 0.334196090589924 -0.459942250404626
-0.726403775973710 2.614429559275358E-004 0.750227743855982
-0.831234336671150 -1.92738282468260 2.38685144731815
-0.157172690192134 0.294547055384211 -0.666740530613590
-0.382452235222573 -0.787561728077986 3.439090609613668E-002
-0.186158899138484 9.288995398944697E-002 0.538187407784092
-0.605757000308291 -0.537866782422270 -0.814756527373443
-1.29435115844087 0.597800037323594 0.407911745546668
-0.347201017224790 -0.397859965376252 0.113538929703931
-1.00683529932814 -0.431499644725113 -0.687907776929575
-0.260032140699486 -1.94594764093089 -0.167668831633863
-0.495736611614054 0.605748389342892 -0.805539788709511
0.554570340287900 0.430759495422918 0.550222494936238
-0.568766678582305 -0.755517647536974 0.908692708339753
-4.255636407917545E-002 -4.147426856111319E-002 -1.92903994057913
-0.129800403101318 -0.468338189727064 -1.19261106964214
0.868983694741983 -0.750319149480385 -0.711658474597425
0.160957350399154 0.847248599569284 -9.147822163888411E-002
-0.516762441339280 -1.90991480548274 1.26464289976859
-1.34825660695596 1.19248362022713 -1.00677586270409
-0.620259919657634 1.63994271361125 0.852426869258117
5.068826213534251E-003 1.63964236869379 -0.510760146029511
-0.708472047855289 0.253085313821962 8.175870724979345E-002
-0.154858096025259 -6.433124538474388E-002 0.266105262207774
1.67568328800150 0.871866320646008 -1.33615985941627
0.134102809246029 9.980320210358619E-002 -0.608784128083125
-0.613707505433653 0.233707695873532 0.445437733110849
0.395554182242228 -0.249548371152319 0.399669742825543
-0.233980857495495 -2.84519347721174 -0.361008480665200
0.193966393399587 1.09853705259734 0.824618363310722
-0.338243370586016 0.483512957538606 0.540648808775375
0.584194111473141 0.839158548410158 -0.469653230315936
-1.56126893667820 0.718106678165965 0.876670400402875
-0.617118786668991 1.07892359663784 -0.242772809818462
7.393882471403038E-002 -0.314777448230840 -0.738370168607759
0.611368248279507 0.721157720398527 0.483343674439844
-6.327591152438668E-002 -0.727632964734108 -0.191269364050474
-4.331364634284388E-002 1.46791450733394 0.649579761283670
0.153975210770335 7.073040844392672E-002 0.314618745728803
0.691315794288129 0.287016959132476 0.513711550318708
-1.10986770996356 0.352164918312645 -0.492528879578295
-1.16924842634582 1.29085779744587 -2.00864837137163
-0.912734224905260 -0.677052915283002 1.23269899751724
1.63620022536180 -0.426928128075257 0.710760281673347
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-18.5172542010105 -44.7128731335701 -32.6209843184623
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.69646275166009 -13.7753650458442 -16.7054907511965
**************************************************
Configuration num. 113
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.147432124813955
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.81603834399251 0.299731434473346 0.103045120982563
-3.001703392080671E-013 9.89771456574094 0.270314976767297
-2.614954130063665E-014 3.134808097103620E-014 14.0964810986488
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.64066458226868 1.99556846477030 13.8498950161567
3.71213169337539 1.11699928546454 5.46605799212239
1.24883566681891 4.20614247294565 1.88770172133517
3.65526229940564 3.53763944442494 3.71726660407706
1.07129529333424 1.62556661169130 6.89446940091417
4.11340787773368 1.51938206139173 12.1512805658976
0.896300999731380 4.02895666387369 8.90591610626292
3.39556109381198 3.94296561714952 10.6882419042473
1.12422663047278 6.89373602173493 0.254125507759464
3.92641397456820 5.98365349338627 5.27989693373399
0.621276454118317 9.19226404771548 2.29131108046067
3.25522346450877 8.63561264404038 3.79730660244949
1.82887578609455 6.74987869195050 7.29559442909370
3.40845984558549 6.42721756825403 12.5409752058165
0.723929846607692 9.18488344555680 8.97665338401843
3.25537634437965 9.87100194462629 10.2931050737247
6.27823125814044 1.93049892196313 0.152539610635958
8.43627567821976 1.40106743936599 5.29447194901280
6.07470244183593 4.43544911463583 1.88691982084406
8.42599502077586 3.28974132254145 2.72067352490723
6.01328751343798 2.14263993965641 7.33227333132914
8.77523653096954 1.33652878328332 12.4598490025958
5.65416263653786 4.70838204631693 8.97444923182286
7.39461069840011 3.79019408446073 11.4285067939731
5.94574485318485 6.87141561518557 14.3407690343802
9.20525173913918 6.34873880541017 5.72240183995813
5.53764456915940 9.33101080693971 2.10899313808358
7.94575442229593 8.66060447504592 4.03886574672751
6.45942416465827 6.64354703937999 6.78949472796046
8.51680880911558 6.43575957350695 12.6695192289356
5.85426621984127 9.57174531330377 9.32188492696382
8.20681439523101 8.91173390908640 10.8238557251390
0.378137690473079 0.975450902071252 1.96679625528019
3.34500974892366 2.05573402111696 4.23012094183276
1.35492192272465 3.36535517756070 0.563684192431076
3.52418062497640 4.44987012103655 5.15949618442095
5.07346233317762 3.59414182347426 2.92841240649855
2.52107120283609 4.27422820091621 2.77306296033660
2.65015214795078 1.20503987064639 6.61710280538342
0.249160966269814 1.36327713416303 5.46239865082065
0.335973978296028 0.697179262343883 8.00221601641938
4.52464193234695 2.67915870601436 10.9148421744718
0.937075316493222 3.15895317971471 7.45949039985935
3.31282720302672 4.92298278137583 12.0239863654310
4.11817829893423 4.88991784586289 9.47059892396356
1.84383927293835 3.47977577045066 10.0603985354433
2.83335589142615 2.26160892821501 12.7829416435401
0.277406712558980 1.73687757682667 12.9670302715485
0.810840079252567 5.65782460425368 1.27681482293304
3.68871396201989 7.02761458382583 4.08576043994259
0.929321713716156 8.42783475758882 0.830476189903567
3.68784261847386 9.45550312642255 5.10816486475427
3.98502600327146 9.02707283884871 2.36312109318041
1.70462730715267 8.92608284428494 3.47787015600148
3.34154496147775 6.72801364672447 6.67790211683983
0.879602373037847 6.79671586708971 6.00603603055214
1.41979078885776 5.59158688666573 8.48474160878259
2.85617686872966 7.30562295592435 11.2689145833056
1.65617477185788 8.26550489210889 8.02075146178671
3.78826437089273 0.140174752760327 11.4696595010514
4.32673076204547 9.16184144009748 9.35192669910804
1.70110715414127 9.53461419819217 10.2290245289885
2.68417659525218 6.69437554273388 13.9528423890131
0.198640698396339 6.58046102437406 13.0349010039297
5.90912495774766 0.971485787699580 1.49515076029812
7.93905203371403 2.32488984566081 3.98817237768254
6.13062902894461 3.37984420320955 0.672012626878608
9.59288867025793 4.90714030962858 5.21972550292853
0.179203964306542 3.46502199455215 2.83114699438514
7.47005785703100 4.65790856172974 2.57196075145112
7.40585232590700 2.09722360278406 6.45114396161642
5.11968183167121 1.34320646281867 6.20790764390811
6.02335572219271 1.25547938096944 8.70627130374453
8.05856796307255 2.23995454497622 11.1867549620436
5.56906407820213 3.58230672250576 7.77568443861863
8.42829246668976 4.91732132876504 12.1312594545884
9.16851433500338 4.42354826456334 9.48267414780335
6.60150226005083 4.50707879904879 10.1968656536098
7.74370940830409 1.35220755091741 13.6872242299643
5.26544475932091 1.33105844120945 13.1368442390131
5.55038288379688 5.88133765635771 1.53579077403520
8.47152037554749 7.19024648461801 4.56275692645981
5.91744559979529 8.42571583593969 0.817215792838287
8.26047714724363 9.75942820268076 5.18446312168492
8.89905967169273 8.92655156753882 2.74550249697997
6.40079446706117 8.84538076850846 3.48782331660094
8.12444737666306 6.10891984538047 6.87785439613698
5.48700455072547 5.76013931993251 5.60842969727562
5.97432493765985 6.10884276183376 8.19823305835678
8.18041978718372 7.40736670886684 11.4490139058948
6.29977682829104 8.18662525086141 6.48172362554214
9.04809898289622 9.77251271978422 11.9846930889340
9.05219813305031 8.81397367985529 9.42557580473600
6.61798995708297 9.30359469610082 10.7276569520777
7.41501813176753 6.57752623817540 13.9272962955061
4.92039640173065 6.74337891157616 13.1412476717858
6.77946514203611 8.95706586893587 8.43262541389508
6.90630658072754 8.79037715823490 7.07194575440309
8.04556667260784 2.37524980534635 1.57454029937502
0.485796985585297 4.48914352914107 4.61071714675428
3.00055153649596 1.41897586866730 9.37356533660871
1.94487881798168 6.88625324745997 11.0393945749498
9.36239189799478 1.33518725640398 1.40625425950154
2.17570269862588 0.864396836726400 0.414346574256967
6.19469786147368 3.31257277567964 12.2712381991848
8.54791657285872 4.86705902935969 9.01464170013521
==================================================
Total energy (eV)
--------------------------------------------------
-775.592495377456
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.843476728886280 0.473786494791204 -0.842079024227464
1.05495232123687 -2.76272059710143 -0.409862409880539
-1.79635258542982 1.21484949610406 -0.997792863021616
-1.918967766833782E-002 2.15058558075225 0.800906715389349
-0.125397744936753 0.505829817545817 -0.797355376883006
-1.09335402697260 3.46528800166338 -2.64448102788084
0.259725410492646 1.52083851232734 -3.26402872032841
0.531059262827005 6.645446484797399E-002 -1.37556957109642
-0.275044433279760 -0.576788734372951 0.548231252257523
0.833028245314908 1.86635924127635 2.50356120841348
-1.74487019108208 -0.272211764162313 0.141021077571419
1.20693972801251 -1.39031697576239 -3.267882268737145E-002
0.301461751949626 0.495012341579568 2.20806943368287
1.77240510637920 0.693550579606697 0.805744832966117
9.375755381489576E-002 -0.227707442726086 -0.315750216042086
-2.42073623268673 3.21728551620982 -3.46392145862698
0.728420848024173 -4.80903511018306 0.550242857745214
-0.674739018656854 3.49912562418262 -0.218955266886198
-2.48920075591340 -1.00562625064248 1.39424572094778
-3.678635613418026E-002 -0.980135281203208 1.95620411357533
1.14817882542845 -2.25208337024991 -1.50047021562981
-0.334467218234370 0.587266845533559 -2.57863003030379
-2.32685387470921 0.851975002151207 -2.36103477437482
0.149163858546103 -1.12068230645462 0.971138527390373
-1.80934465460240 1.87947289982919 2.46452363765078
1.50108132497076 1.22913162562432 -8.344974148205893E-002
2.22277343051477 -0.794618371780506 0.305859967679830
-0.292049977182411 -0.420711506551821 -0.925797820951102
0.357922762163389 -3.76425372138692 -2.27976065923251
-0.721912187445247 0.183277274855126 0.847277965199318
1.44074707818544 1.27610687268610 -0.135131706062212
0.362533891195834 -0.670104140702077 1.83442318517499
-1.62442473784202 -1.77109855352645 -2.33094122358888
-0.175725339406192 0.337631892053614 -1.19763807603554
0.796882350318911 -1.52023616143672 -1.73874058226603
-1.03102099127128 -1.89577468984512 -2.21969180158829
-0.322811705555756 0.756782482170580 0.182841013919077
2.63655162332971 -0.409845189862764 1.37464786959508
-2.82905588626202 0.613633408716605 1.59341674930970
-0.691327951866455 0.239068404438757 0.974172239803097
0.107831521269945 -0.328433210690140 4.047890433093669E-003
-2.20426878631179 0.160627169370475 1.19576169610274
0.483561317905088 -1.688087502211565E-002 0.904061946844970
-0.316332681734641 -2.11299684305646 -0.809307415577202
-1.06724325898481 -1.15717912176863 1.64271804793112
2.34253705576396 0.297864392430987 1.93241615250578
-0.114079668326881 0.438997098813095 -0.262729810858466
0.480753217226922 -0.474797101736220 1.309236192361794E-002
-0.266288717898688 0.724641291032568 1.14954232849297
-1.12568964869884 1.29220624179613 -1.12529737320664
4.943705947909054E-002 -9.241275544466648E-002 0.782103474506201
0.227670046070392 1.29174277460898 0.371945779505133
-0.873882857795519 0.303605613246596 1.21893026163439
-1.14062211888373 -0.316498328644315 -0.552105055856050
-0.544709112051121 -1.05103454008312 -0.121904942948638
-2.62759551144419 -0.814392913691939 -0.731537677941947
4.632756918618440E-002 0.321208042152803 -1.10183170135800
-1.53937772275782 -0.437226612790962 -3.207834493812134E-002
-0.349603134346311 -1.40004654261829 -0.335639786433310
0.621031502845584 -1.43659865896754 2.27126072625087
-8.156937192651596E-002 -1.70326379691797 -0.613875352146811
-1.87556173948398 -1.51663702334262 0.462068828552953
-1.21757803062209 0.281964669204873 0.106220460020760
-3.263411382741305E-002 5.010181679619026E-002 0.282053246850429
0.136993045777120 0.698120500191293 -0.559991454971627
0.982824152942818 0.266843759235693 -0.340094363930439
-0.126286381241005 2.03230312243611 -1.00938207533373
-4.61539515616967 -0.484439701326641 3.18138275827219
-1.74082537694821 0.103186467893678 -0.162572685677742
2.60881487855679 -1.10561710674082 0.821272598442361
1.70356101494884 -0.918281510175124 0.308424707375847
-0.412610727512214 0.503194462357425 -8.865530502864558E-002
7.389146411169946E-002 0.286625920598871 -0.289971239174108
0.827664736124239 1.18821642292450 1.13541883813301
0.295224139386837 1.24127666433600 0.532260826396004
-0.667968607684690 -1.51899527473594 -0.233769800006425
3.33024795563168 -2.67596770010650 3.08263741531102
1.80069171880484 -0.435961854695995 0.834136636891145
-1.16861026723323 0.336424683806154 1.11950923018964
1.84021397504585 5.263116734304941E-002 1.77257045843267
-0.748413146674043 1.25230957903534 -1.51940989660387
-0.900921517927446 1.18361810188347 -0.555095600540897
0.206896961688555 -0.823908594762905 -0.425186008458306
-0.150569098360004 -0.317112014552726 0.872674564723097
1.41162306948409 0.433226490269997 -0.404756309059436
2.507281772154665E-002 -2.699998668789131E-002 -0.577039904234974
-2.24801957042893 0.870448912593705 0.677582811360474
3.37355787167910 2.05056211304269 1.61189290997123
-0.132134912228282 -0.123185081861831 1.76478833604622
-0.412082620053930 0.123102752517854 -0.682625883433548
1.27353584505483 2.23218870510389 0.433644302698984
-0.763705256653605 0.862971715692088 0.107257885712428
0.682327543033930 0.508678758484458 0.437709479966773
0.745591516155943 0.114356538471714 0.502598627976586
3.34496212165949 -0.739699987871943 -1.71164035797718
-0.607920100555825 -0.339606621121249 -2.24731038254935
0.199894068448203 -0.669224438785680 -0.412618635795654
-1.42751442043744 -1.21416477851684 -1.40494058281670
0.758537224012065 0.831345646141659 0.370285580994191
4.97608259770920 -1.18938858687015 -3.61257852619421
0.876735607601664 -1.37237015129061 0.586050938439502
1.79704345855125 1.09349906331390 0.112779183833571
1.86819451454597 0.109281590856660 1.74923206020868
0.269966847383313 -0.818392157649147 0.684147515663307
1.17376716539035 1.08304572283989 -3.845088346164494E-002
-3.18530633625156 2.58780430523770 -2.83179418781274
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-5.06127748902105 -33.3638275594522 -21.4133139391585
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-10.1277252030020 -6.49689057983684 -10.4604435359216
**************************************************
Configuration num. 114
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.147432124813955
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.80360000878273 0.265195045366690 0.110968471837913
-3.054051055960891E-013 9.89340348560266 0.255362053615306
-2.635430477882006E-014 3.533185758486674E-014 14.1219026319675
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.60404660501257 1.94528974840670 13.8420326052805
3.64349968379495 1.09932972642690 5.50766014217103
1.24148717302767 4.18426812323065 1.85483911822221
3.62749453541377 3.63965787125631 3.70133592017307
0.970551860266136 1.68373322187862 6.86674635157618
3.99520124294204 1.48970240807674 12.1959219500533
0.881414568973276 4.06475795451228 8.83092885064493
3.40814466516190 3.92470167280197 10.7086159364232
1.09632028210244 6.83878989940393 0.235343374366981
3.98969266865397 6.01168201174225 5.45730072462247
0.616094817071715 9.16066739615458 2.28653632183518
3.23843581839207 8.58691127421810 3.85445523371694
1.87656977097849 6.77395315020305 7.39098705723945
3.45420143741002 6.41004183378040 12.6278207386067
0.684478227139927 9.13409953718522 9.00741140249101
3.17642208091715 9.89702734806781 10.2073145720352
6.33841966352743 1.86070607091104 0.237797549818784
8.33698912857789 1.44851103436266 5.33711144394715
5.91773561292503 4.43983380467778 1.86004111279019
8.39477393366749 3.22289557439394 2.76175583077802
6.03870365424669 2.09773776412430 7.30596196575231
8.76110906807212 1.34274122807002 12.4733633802394
5.61032773197695 4.78125675882439 8.98923027237637
7.44598016114934 3.77738169284943 11.4398879277745
5.93268071025931 6.90144661094067 14.3535065824100
9.23668438658615 6.30635286906749 5.66355000485257
5.67492146715412 9.22273788063455 2.19090739835857
7.95153477455859 8.70198137123717 4.03570029184459
6.44576088014383 6.52817601685882 6.72206997281437
8.50280685869527 6.40517279336233 12.7135538309951
5.93700695359754 9.49562397139644 9.30111864092752
8.19135537047162 8.84232560448608 10.9069774271424
0.539737704019985 0.860528194089780 1.99825767643190
3.29184658392521 2.14249802913010 4.26152686541007
1.44584501879822 3.29501119514037 0.574363442075699
3.58998695893880 4.40318239012485 5.11144365963630
5.07911922811695 3.71192408016726 3.01301010530674
2.52974767961144 4.38142506515300 2.81593629562944
2.48362658218424 1.24262961630669 6.61825624473808
0.247151217454058 1.47854192009126 5.47800626404812
0.236361956283524 0.636947715596223 7.93792253960648
4.39820020818166 2.65883550160679 11.1075373687383
1.04984913793632 3.11575741323330 7.49383350768300
3.27671911085662 4.78337279474704 12.0865470013830
4.06148373093098 4.89204356846025 9.51965644512399
1.87451726225531 3.54988199424171 10.0594372151153
2.81678891471141 2.23565694859653 12.8064561437267
0.303096302301568 1.70864663061869 12.9092351189173
0.784981877355964 5.57059760445726 1.28639667606761
3.65995881009392 6.97289001969899 4.06721172407557
0.815822335609935 8.36560843990675 0.824467102659184
3.63071919106993 9.52594265499983 5.09286482063419
4.10601983328140 9.05415095558270 2.58598953428347
1.67394518324349 8.83077229692996 3.48124908180874
3.39535352335941 6.71618188455475 6.80046291328098
0.764728790960906 6.85882197958566 5.94224027514585
1.41529586697484 5.66514752453566 8.37869773416168
2.91568427479885 7.28753399604965 11.4195085327279
1.57225084656722 8.18231289252292 7.97617932351369
3.79944885400717 9.86012913199592 11.8462139080027
4.32691378855100 9.16859212569302 9.24773514608581
1.59597193865641 9.40858984259546 10.3009298605488
2.65064088781310 6.70245585470821 14.0878106034720
0.273166389264183 6.60213340897856 13.0557383264220
5.97855432943003 0.966583626789219 1.59912765569382
8.01107005634512 2.26405671451685 3.93924175907490
6.14250806992542 3.52481394400365 0.495786047596223
9.71186184883022 4.72739993713585 5.31679792455567
0.154207756381237 3.36077349248984 2.67039517814545
7.53512041041200 4.63600418451970 2.49341790145196
7.44359623820138 2.05416295817152 6.52348084419385
5.02089672869783 1.26848367651173 6.31676207260619
6.07101423214457 1.26268167147601 8.70693833022564
8.10708612726728 2.26659710025610 11.2827832214095
5.54419611227490 3.61966681063036 7.74024139967802
8.35713255446155 4.91527772359373 12.2036508099310
9.03385990196825 4.38355613856432 9.42183630078576
6.64195802955312 4.53360546844220 10.1634311350189
7.75159017032426 1.38746909278920 13.8180459775264
5.32876413716529 1.48026615313260 13.1465905027252
5.48377425177188 5.88640900308720 1.39773557904180
8.39815991615890 7.19791215666762 4.49924177236262
6.01816275395428 8.31964512196201 0.926809938405584
8.11835040330829 9.79873923211436 5.24768878763035
8.97476855663018 8.89155756783978 2.84063708695631
6.42210227447319 8.92999723955905 3.59974501178549
8.07502419452026 6.15587819892435 6.95443198450604
5.60582779448497 5.75076012134195 5.64824468240532
5.97511948507238 6.20605959532624 8.26515148098099
8.25818705447454 7.32846231332781 11.3777468869222
6.49597299341688 8.15399408251457 6.33745130073734
8.98392490068610 9.80940622293156 11.9213596163080
9.01975588487669 8.81173789510274 9.52676185506136
6.58902467670990 9.25984209607717 10.8578073408359
7.40634540229468 6.66636154096360 13.7566022382491
4.93472962415911 6.74021757024250 13.1015416917917
6.53900658006544 8.41349070940722 8.62403871187891
7.24650155991499 8.59098407367685 6.76990117853516
8.33660688513523 2.65675210684960 1.50072531418586
0.178229997119465 4.26965085218092 4.26080983940745
3.06901625620236 1.44474750655876 9.58557180683153
2.07736759511561 6.95335012621196 11.1776830510646
9.63710619628850 1.40396840139892 1.78599341440481
2.10465774347387 0.828554676850821 0.378159594596217
6.36407276883676 3.52416181189679 12.2399101751691
8.48093687034656 5.04523836470546 8.91357255090744
==================================================
Total energy (eV)
--------------------------------------------------
-775.378145153201
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.181601672904478 0.892766695500260 -0.842504944006321
-0.872180681640648 0.378466699239192 -0.724434034248425
0.655302936620988 -1.808821418658110E-002 0.260479949649963
-0.450232433100527 -1.11371528241551 1.68805634143530
2.216645558255216E-002 -2.33253373220450 0.951707378165609
4.63695037863827 -1.18071821738110 -0.981840612699452
-8.391945491451398E-003 1.01863813342494 -0.153686768923561
-0.510676397431955 0.200877902952520 -0.291376699891260
-1.539721455485563E-002 0.106950170950919 3.44356725068483
-0.272613816414418 -1.02821653149941 -2.78097175024871
0.519724033373588 -2.32115194887392 -0.144305674757257
0.181318955784182 -0.900606291093606 -0.108546907279558
-1.78940992219026 0.133338966610199 -4.10643640330243
-0.688435819809459 -2.70467936327001 1.65534497192209
-1.14455922476029 1.00251559116027 -2.26161654898592
1.09137230069104 0.327772451440284 1.77525320124222
-2.34799390166571 0.169865272303993 0.259008751324752
2.83876274288848 1.40955763903114 -1.12659993694008
3.93367955835238 -1.00979678853192 0.102350756314633
-0.437212709886953 2.87066989520940 -0.518356372348332
-1.52144091852437 0.379354874206570 0.707003647716643
-1.64182600147390 -0.440148444406391 -0.404299478772879
-1.06835290979202 -0.372604104983792 -1.98964700909627
0.532700414671120 0.966076544145531 -1.60005456643758
-5.865571086699075E-003 -0.437668264624516 -0.684186861831607
-1.65768080094440 -0.504945681700068 7.770447221172271E-002
-0.922751792870994 2.60453769904172 0.686425463160489
0.314368916617085 -0.961858510777275 1.74971603853683
3.27877545119076 1.80960841779724 2.31540491687127
2.72997280166330 1.20699326220267 -2.81828613563766
-0.556126075400541 1.53255822553885 1.92852809277821
-1.14337954301487 8.148093935439174E-002 0.650322762259130
10.6335850492973 -3.68648351292153 4.48707189606799
0.613594848008833 -0.529415775261044 -0.393650639426585
0.743483575090253 -1.15507481967618 -1.49936337783224
-1.673728754621846E-003 3.13237975270387 1.59413411072391
-0.142535340666138 -2.834458631271772E-002 -0.358817867332643
-0.421067887849381 -0.239892531694100 -1.05287223757956
0.991189627374160 -0.458707853277922 0.170118651611545
-3.91101288452444 -0.289256572079023 -1.50202163806058
1.00638287795375 -0.601345144164966 0.442857549384240
-0.427672597793186 0.730455942963658 -1.98993594208513
-0.363013674039245 2.73610014102741 1.90778665081107
6.021169834276760E-005 2.25784548231414 0.932359330058631
0.341632874571651 -0.772405025624343 0.712727955910253
9.591447617671675E-002 0.536503743866685 -0.110428613034423
-3.29269125907908 1.17604659235040 1.59675692757250
0.577326557967880 -7.973114383224410E-002 0.284928222820002
-0.945653684194078 2.99120322242985 -0.355475958204025
-0.131642385505934 -0.106229087795177 2.16611444248675
0.300671632637807 -0.106339979610792 0.896125066955341
4.398033463945526E-002 -0.458821146506570 0.674745286841084
0.295751998297970 0.289889289213586 -1.27216297672977
0.141222288470971 -0.543238826970813 -0.471155662215841
-0.307545247296947 -0.676329524194851 -0.186702478900937
1.86333173001683 -0.249027930232639 2.16739598596635
-1.20487769747774 -3.61142412251422 1.74570121651940
1.42050477215008 1.50455031068049 -0.376247685269885
-0.741229381125647 2.65198961202398 1.93073621047222
-0.939013517889510 1.21241887756711 -1.64476866997210
-1.09143593655219 0.136873158783097 0.797762443194901
1.04512660631737 -0.239418694709972 -6.604737880925318E-002
1.80606478717535 -0.470238812816954 -1.93561342639053
-3.02769836862009 -1.06350828216675 -2.17682691152276
6.964387196496793E-003 -0.687191092666699 -0.569695219324633
-0.573890283705624 -0.791826122686109 1.59917193708007
-0.270395897552861 -1.45784050395960 0.804093135077218
-0.747798941001417 1.36531023613540 -0.793534113240832
-0.190291305222256 0.766741457748245 2.09352668067828
-1.70544962887548 -1.21431734866738 0.293345014431754
0.732345113596269 0.157307202226901 0.119109750219435
0.588727957620879 0.906776537576368 -0.114790791240919
0.623164223262049 -1.82169081141755 6.180796798821368E-002
0.347425462671871 1.19378541789058 -0.139921388084929
0.876706497135389 -0.228594371183578 0.477328224559895
0.658349968967347 -1.89833441147794 -0.435821375300787
2.17977665504814 0.496173799196910 -0.856011557469678
1.07727868845234 -0.861733699708764 0.899523285042002
2.30231991622854 -0.692227225347738 -1.41682899700409
-0.787807350746457 -0.582246259987499 0.305795623991203
-0.732339396360498 0.367898991997741 0.176826412480766
0.412167262953632 -1.10497052693234 1.13645049674814
0.162383990860792 1.08617471245615 -0.147412306449459
0.620893445297499 -0.188666308815888 0.424542541964110
-0.389310472257737 0.647042377439648 -0.973354638289738
0.144240174586495 -0.695459674125956 -0.844275537112150
1.04114171419160 -0.316550157735048 -1.97258643884804
-0.998077199402387 0.148219471231795 -1.08743368582331
-0.585979162393635 -0.352873558665609 -2.814096150788051E-002
6.056609497237368E-002 -1.34671739188752 1.00722372097356
-0.997270708956169 -1.15532575249846 0.279448655495034
9.258322921132341E-002 1.19034461133555 1.87963586483641
0.732783693553200 6.458082214634370E-002 -1.01092846324226
0.406780216721735 0.538036147605811 -1.59291594772378
-1.22571289871259 0.369581261432605 2.49471705861579
0.944355908881224 0.331074365962161 -0.562551759695381
0.646638134256799 -0.157208362634279 -0.947366159810461
-2.242473737919656E-002 0.119584472700447 -1.925562010375880E-002
-0.331170212879136 -1.48582397800922 -1.53435806026729
-0.177324320567703 -1.037778506932257E-002 0.856559489411044
-9.453603202275269E-003 -0.576867829165056 -0.239192809474856
-2.10222499816035 -0.467292676876530 -0.968116883336143
-11.1128282646339 4.72496086632074 -5.06018852142336
0.439017253010049 -1.35631899167928 0.755469816624307
-1.67121137621749 -0.223037149214574 1.51987128874161
0.702029235650167 -0.539075045632133 0.317657096847563
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
11.3998901110564 -29.9242372733024 -17.0756626001024
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.42257247752699 -1.52087706943628 -16.0279678240390
**************************************************
Configuration num. 115
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.146367411877433
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.77848173584346 0.227303454767331 0.110723540853084
-3.053162385344097E-013 9.89071642841953 0.249991622608082
-2.650435031905851E-014 4.771665259763014E-014 14.1381371975231
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.61406659861234 1.83831597609635 13.8442295863271
3.59330719424101 1.07956565546772 5.50277543811931
1.22879068732817 4.14834623778379 1.82732354088739
3.56212170973715 3.69170201802947 3.77771722974905
0.919993396187192 1.63828063289721 6.90530250148839
4.01375236681739 1.46981964399361 12.1413443774131
0.921417206208226 4.10126144672797 8.89356391526203
3.35817620312002 4.00470970341162 10.7735802769384
1.00815278618187 6.78045932152606 0.252232998602943
4.06720191825392 6.01904298826812 5.44184533728818
0.602757805304200 9.06953008555194 2.26323470169787
3.27047004082402 8.58189304556353 3.86979489996691
1.76439835245884 6.72139163966210 7.29207814410983
3.41154881953871 6.28876758459928 12.6648725148141
0.621025253465252 9.10728377007846 9.00867480924927
3.20103640438001 9.92203584332906 10.2395646114278
6.25534329534439 1.79237447481550 0.261125885515879
8.28782810298223 1.50300176644483 5.24518220530253
6.02830301525406 4.44569853878262 1.79347615951389
8.33687518567218 3.23541989060957 2.63206628329875
6.00931003465136 2.06966160831787 7.40054273706337
8.75307886249403 1.35957678417398 12.4949467838656
5.49315572977699 4.80812815704748 8.98193188836432
7.36129908606249 3.76149784258595 11.4196018452039
5.85716818764888 6.94505788697442 14.3270475270710
9.19520897975640 6.21117951061225 5.70612503396528
5.72849019394588 9.22150758806224 2.27627021758140
7.97278031258198 8.68097656490101 4.06636164234554
6.53064060368563 6.54968568113340 6.78245554616023
8.49148662020336 6.35886317390255 12.5879228054338
5.91694224477493 9.49230769633104 9.40610645622201
8.10859392913082 8.79526060462138 11.0106121383720
0.583205437688663 0.870496851800817 2.02510743415775
3.23759298945134 2.14070863226781 4.22631216873287
1.50588862152823 3.17806291703100 0.629558599053729
3.52614016397330 4.54039093192827 5.08501772486732
5.03366843014673 3.71513547266643 3.05603991920826
2.50255294341363 4.49791739706608 2.80297716311548
2.37917931312839 1.13768881447104 6.59671607733201
3.658107900768132E-002 1.62043937843430 5.44660125782846
0.340320931036892 0.621266593387436 7.98730513038459
4.36879567590480 2.76212831982605 11.1235868120386
1.04577915847661 3.16629607786908 7.53063162271051
3.30127055181561 4.81419897432838 12.1574885310860
4.03059184042456 4.87713409013336 9.58766189975208
1.88833123995418 3.61793566300601 10.1498453320781
2.80104723993527 2.23880685457692 12.8167689696948
0.346879356217381 1.71086014794265 12.8611154369870
0.646892741202548 5.66876628655386 1.22982703326328
3.51834695358279 6.97179640758206 4.25732762028561
0.809055396648129 8.29647054086196 0.773365953470290
3.68813687787498 9.48798543444006 5.15880063905965
4.10984090806637 9.21019105425223 2.63665745437548
1.68505351403505 8.74320752129362 3.42833078443206
3.34433640428238 6.62163414117714 6.84310208783949
0.782353918736102 6.69126291908797 6.15238569633001
1.31913415529131 5.54190207313138 8.33179680271213
2.80847017906947 7.34645067137552 11.5540004929617
1.55303079425058 8.13774458486937 8.15024070971736
3.71951484977116 9.88749917078712 11.7925484674537
4.30567980599005 9.18679941978761 9.27474035481745
1.66975843010656 9.43698208142481 10.2735703792489
2.66206375330233 6.73817081568390 14.0540413657573
0.153277102167119 6.50588290192404 12.9193276525284
6.08444434464281 0.867943332021395 1.65675379329709
7.90734466498131 2.25189392433883 3.92094489223652
6.14567671487755 3.39150173925653 0.512223819668734
9.63512444380215 4.65888740128514 5.40086920725254
5.906945619692993E-002 3.41449781394125 2.71480956581342
7.40066610112059 4.56826103784293 2.51825144412963
7.42672299878263 1.95938728043454 6.58899102870387
4.93628000578986 1.20881609023777 6.39632377812317
6.25260135347570 1.12823174036701 8.66171670704149
8.11298315391875 2.33724248285945 11.4189882477797
5.53787051107564 3.59989727094334 7.79631941335031
8.38616750476159 4.80984849015162 12.2194216492663
9.16115301659573 4.29043073794926 9.39584691602551
6.61150372932531 4.42600672089346 10.0343312445442
7.82633848331613 1.41609595542831 13.8158547339350
5.34237006921056 1.37159827212182 13.1084015717180
5.34542764664301 5.85280311314158 1.33577497233068
8.48976364942664 7.15591834237167 4.58498254793138
6.15345721244282 8.33441702291513 1.01455665900032
8.12938015823210 9.76681551803815 5.26576999453577
8.81233485564784 8.91118488080785 2.72309790041857
6.38516147693102 8.73117348120253 3.64752993334828
8.10511260916290 6.06873188141424 6.85961556777962
5.71059987253922 5.68068224176115 5.65899632056380
5.92111755224170 6.21341116848584 8.27572172621350
8.15794526533566 7.10605794175134 11.2505564453880
6.50672295531876 8.13735438362432 6.30494448267541
8.99371341483063 9.84123003567291 11.9402990317834
8.90275814006542 8.83673608872385 9.58844431052401
6.56227877173649 9.22644659983018 10.8420052620130
7.42515012166387 6.66210185546772 13.8733825321105
5.00140093833344 6.70010560984183 13.0382239790291
6.75378613117095 8.62337785704669 8.52197500768627
7.10864544405801 8.85115221258246 6.87956194335236
8.19105485348513 2.14369491121894 1.68098641061779
9.70177079463791 4.17787649414443 4.54311021000727
3.14414106487501 1.44248733474068 9.47765712767147
2.22444091756181 7.25813821987051 10.7920645577349
9.46877896391302 1.43779294864576 1.98279137087158
2.33799390605406 0.371083741897632 0.166750401262975
6.20417856734019 3.63299153069003 12.2712804507043
8.72757223847646 5.18221472764531 8.98452924840993
==================================================
Total energy (eV)
--------------------------------------------------
-775.951807290327
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.76459015139442 -2.42818415514744 0.348087618179743
-0.640869252268206 1.03245661910429 0.185384219812243
3.781901960355824E-002 2.70674442332257 0.913874102506013
0.739180696720323 -1.49647145531049 -1.68713191565380
-1.24375788050869 2.22231017946002 -1.01219150248696
1.98558614412535 1.90269317966773 0.398862553983333
1.87241730364483 -1.53601633110916 -1.44719156986693
-0.404112396749435 -1.50549377421411 -0.526467156138188
1.73713386447292 2.23983201041579 -4.45962695954343
-1.413688307195724E-002 -0.195816325057822 1.39715944155675
-0.493913113441668 0.578909367435642 -0.770414253591345
-0.247654480662897 -0.310501619453026 0.460736736986456
2.84105766684644 0.502494841291457 4.42281383346238
7.749214144937361E-002 3.77925802474560 0.350585206975498
0.161656265883386 1.25379479289501 0.833744680925149
-0.358938352739916 0.709067746279412 -0.937076190034441
1.59380454627929 -2.06246911779635 -1.07973379749471
-0.532991277543143 -0.605995747131681 2.31294056118791
-5.18813649639580 -1.12967218830378 0.637086115388430
-2.09298908092664 -1.92487686434622 2.20054618106178
-0.697994365734917 0.129102536628341 -1.95448826491624
-1.19486646295966 -0.806111638644243 -0.107811989735493
1.35880448342265 -1.08929113241019 -2.23910891377003
-0.486012953481071 1.98734882690627 -0.606801418953633
2.97669850810712 -0.365561743600426 1.55468177392113
0.907372924436208 -0.997263861873086 -1.26904638930585
-1.75524909074249 0.546922651899975 6.380180153163932E-002
-0.538900244411534 -2.04126299912885 1.87260805280627
0.751755644690779 0.651195522528589 0.538023140672644
-2.86119134657917 -1.30507243236460 2.38328096181381
-4.117365342864390E-002 -0.220277632702398 -2.76082328768814
1.43903036868605 -1.25658087912603 -0.163341085335542
0.840307175218047 -1.60568833245738 -0.643365352315735
0.480583832041658 -0.330261417736169 0.667626427294058
0.284253644234895 -0.756056205406199 -0.983937854467160
-0.170530654928946 1.01707270833104 2.23970006940564
0.859563906768481 0.988864979749360 -2.05917029815055
-1.14772772135755 -1.10904044688189 -1.04284525066582
1.74921457712676 -0.404289068885487 -1.04417648047072
1.94956130274234 1.156986271972639E-002 2.01317713515189
-0.899642199108312 -0.713717194776538 0.537466190270927
3.321277834952868E-002 -1.14573930490113 -0.929839556769341
9.511208328504059E-002 -1.19572134471747 0.417700099427422
-0.368596674720532 -0.782928696908194 0.319230685609025
-0.568572729986002 0.673561751071441 0.293453470259135
-0.257456932230418 0.227351905703757 4.211795917016479E-004
-0.710401824781557 0.185908465245175 0.607106455073164
1.53825763438353 0.286514394149566 0.873995754135525
-0.350107083824753 -4.84924206644160 3.59653935182105
0.441189379198147 1.75609905665126 -0.931490019845668
-0.366265602822566 1.09294717675527 1.78514788572961
-0.662841684787426 -1.11395298082142 -0.624483871801367
0.572391198561080 -0.699501701367053 -0.944780038945321
0.227379898048192 -0.657907679159321 -0.129954658367344
0.132675203413873 -0.666987303642979 -0.774576987855501
-3.04062715698751 0.369017217813186 -4.03455339779762
0.708536453429040 1.20100266974448 0.348903164919568
0.869208927903440 -0.313715242847261 0.319347079687467
0.132699011513407 -1.47188268842372 -1.10846462054078
0.441544972557268 0.811264177321947 0.185094021577810
0.403083887191402 -0.290159817457787 0.587649627886567
-1.45576616084778 -0.698618390550186 -0.636970392034388
-1.27529090953445 -1.00708356135605 -6.245664719714094E-003
3.58604995169378 1.18204111271864 2.80410627638212
4.184345438605524E-002 1.68803290998521 -1.53981962467860
-0.625879123342739 1.99538033649001 -2.08528069137104
-0.318442208164578 0.375142334582364 1.11475642128070
-0.380770048127993 0.762251561444491 -0.914496198904378
1.85241319316151 1.56984401156984 0.248547242105621
2.72486666921921 -3.323002253315971E-002 0.699950465567036
0.155523809732410 0.234162033841766 -0.967476189072254
0.848637872465243 1.79476104752378 0.459686006853107
-0.379900946985997 -0.394803731164337 1.67506490868119
-0.469458304202747 0.626875928317867 -1.90724787064020
0.109170808476137 -0.553066451595575 0.137585913428810
-0.469781041260303 -1.71482407477427 -0.784004696730605
-2.77502697887263 2.99582373621786 -0.215368876128391
1.90017764453543 -0.894673470476056 2.31850594006898
-1.92258148987336 -0.254933556478221 1.13219896172966
-0.551967913826523 -0.358582400141822 0.789604253237493
0.691706831344457 -0.455817686973447 -5.419018249642697E-002
-1.353624686297216E-002 1.03618434568659 -0.823058272049514
-1.11640115053777 -0.493900852592867 -1.07758084471649
0.706990926414934 0.728560563124624 -0.130619972832363
1.09509246843878 0.435579168500947 -0.418411844845612
1.14554325450711 -0.448353022348394 0.207989516127416
-1.16551117503625 -9.343836777226038E-002 1.56386237869261
-1.49666888274898 1.50100932013101 -0.147187669134812
-0.122012645475450 9.176673177136843E-002 -0.289814869509712
-0.904460065915415 3.65216377573449 -1.26399824712156
1.25323798118325 1.21907213121090 2.27409926507115
-1.17384382612626 -1.09745712901279 0.686560214984525
1.31503970968575 0.100907230238131 -0.646819414276976
0.157632334549080 0.150260299648808 1.73443275955338
0.508513505346080 -0.324795424742018 -1.00141955122959
-2.12516355293824 4.037113244054989E-002 -1.85181109715550
-0.716709014828786 0.245652918135254 0.361975965799037
-2.21000444361154 -2.66946872713797 -1.96858995721571
-1.713401568019891E-002 0.536145446166655 -0.814469961757560
0.175856274552163 0.611884760574787 0.593701455266561
3.412851087535050E-002 -0.440710236866217 0.164939861437148
1.442938288420913E-002 -0.430266757934812 6.479478954666458E-002
-0.537344754933422 -6.466757749518560E-002 -0.237922078239784
-1.38017961518918 2.14760180701352 -0.207222278757697
-0.286577432506045 2.700529643366245E-002 0.353541950251714
0.916178023217799 -2.80123539462552 1.20500208801905
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
2.64146116763483 -42.1353764934578 -17.6984425886519
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
8.63541116371176 -6.59425877214888 -6.30434437944452
**************************************************
Configuration num. 116
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.146367411877433
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.75655011599274 0.193887679164483 0.112926400497908
-2.863968008595339E-013 9.88643517857349 0.236965237686609
-2.688156719312362E-014 4.703677571509598E-014 14.1572650041829
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.66051132701576 1.70504847501636 13.8869189307138
3.53405239913936 1.05786618605374 5.49512854367591
1.23786982554371 4.15879016691068 1.80671326156062
3.54377959109842 3.68246792335316 3.69771392290407
0.874534444795649 1.62364862427060 6.92320609701462
4.08670076237466 1.51552818478847 12.2038388606321
1.02098235399844 3.96241442334762 8.87629350077600
3.30706310227375 3.97033347169915 10.7748592345911
1.05012493042855 6.72451723483358 14.3147827239452
4.02065851439254 5.98896448427722 5.49876429261403
0.508563266868898 9.00815771256643 2.15796750999126
3.26300667232322 8.54566038516893 3.91960698636761
1.83857949703437 6.66679116282268 7.40213031752772
3.39240296718054 6.36625414463163 12.6799006984343
0.659141147725917 9.11463384169228 8.97298613725802
3.17739757055015 9.89605726789673 10.2448635970064
6.24347249257987 1.75786528019624 0.196675044445342
8.21436990809537 1.45631540305310 5.27049721502762
5.91853001335539 4.35525309357303 1.78771123536198
8.21877464444379 3.23651826362610 2.61489025618092
5.98872584078990 1.99780924409864 7.34352848919837
8.72819542945043 1.42158093691559 12.5620648087979
5.50378754605927 4.69752150928540 8.94452856583179
7.23703326200321 3.84999129914180 11.4470647408100
5.93559069051527 6.84551679714842 14.3740207049807
9.16734529491258 6.15156897510280 5.67710251425084
5.68455808706107 9.25638149526832 2.29414703714710
7.98167711341310 8.63767146762560 4.12161457164810
6.50811522353011 6.51556911140091 6.80261597365521
8.34189180235449 6.22598828701784 12.6284499131143
5.84968957485202 9.45337908207831 9.37946196760167
8.08335100980305 8.73526832553423 11.0146092033560
0.624594790102861 0.767218100437943 2.01043346523175
3.17568453796779 2.16599958709353 4.31599092886606
1.52974297756657 3.11029111682607 0.554972477992238
3.36876095933117 4.54932394287485 5.15333515640220
5.07417033819883 3.78120805259517 3.06356980073455
2.51180005416564 4.39040262875959 2.77034993996360
2.41782975811601 1.12353931586682 6.58462529182246
3.464104302554886E-002 1.67044612513785 5.56180173090423
0.421766361697454 0.653840370069757 8.09850512488901
4.33354266874381 2.73904755363487 11.0337774785442
1.09146281286487 3.04644184413385 7.62128078720401
3.24574077053635 4.72655107157577 12.2746320600018
3.95307190659988 4.90819145745483 9.63228004488375
1.81984968260346 3.49475149818537 10.1763319734227
2.80493119044327 2.15574165530632 12.8365130146369
0.385709403480783 1.75933704005945 12.8228906815183
0.694036218898914 5.50898336065317 1.26634683241471
3.55203122503925 6.98016047783605 4.24686209092605
0.830719607967577 8.22557183733139 0.781195609939747
3.75345752128586 9.44794088738283 5.19146767385435
4.06350918943246 9.26345332963739 2.52801314897913
1.70372156056033 8.61039268671286 3.33294668044334
3.36704468678686 6.59738272689834 6.87351712904896
0.686829755383678 6.76367098377523 6.05014167011688
1.36635150522663 5.50821279348786 8.42743448858793
2.84429869183344 7.41336884458143 11.5816119631128
1.51973287715362 8.07964541793750 8.12669172823030
3.78489326924605 9.92484176939106 11.8106251088283
4.34315384737605 9.05970254466309 9.36090988636141
1.64370182928867 9.44356756273230 10.2533249397687
2.54280166126519 6.69797353410188 14.0000044294054
0.132886677564346 6.49112440377404 12.9927162104774
6.16054842326805 0.861311618500767 1.54724041544477
7.81899159436958 2.23892169767524 3.85717327323320
6.08096733766935 3.27417057394823 0.628822046780996
9.50833112667674 4.61141892050434 5.43054788478919
8.535971177801478E-002 3.62192729823004 2.84634178776774
7.41458372114016 4.56821920970401 2.46947615652231
7.45776621498013 1.95054908009418 6.64892247708257
4.91658956224457 1.21267290197326 6.47113905836937
6.20435121706447 1.15246019013619 8.64510047770180
8.06611104187706 2.37251594063614 11.3356412253525
5.56174562632966 3.45968106572198 7.87646589314378
8.45093999177858 4.69076570871169 12.2045438283318
9.16311729197703 4.20366834118642 9.58452283599336
6.64113800372642 4.32974930708319 10.0439072132908
7.73991096890465 1.43808950365328 13.8501131908900
5.27267706720461 1.18685036888912 13.1446670446699
5.22989165439470 5.75648036030828 1.20737243951551
8.49974829140326 7.23583039359996 4.58615651434559
6.13215542891805 8.21218613972035 1.05587040625765
8.12135781187919 9.77309635655548 5.41230577397605
8.74146992070854 9.03579539669417 2.64348296325935
6.45600155958111 8.54616027922429 3.64508604872618
8.10715447685760 6.00246117411325 6.89823944105937
5.60958434424359 5.76596022066700 5.65739363475525
5.81342639723311 6.10001290686654 8.23648624379543
8.02916208881441 7.16507416678376 11.2987059000220
6.40445710918670 8.07491029405407 6.36604471225325
8.91240311031066 9.68595044369754 12.1897669179855
8.93018934172507 8.90061801433792 9.56743318968291
6.50465218794087 9.16616177078717 10.9373025937698
7.45311713371946 6.56030537059110 13.9091457513975
5.03081880875472 6.78931977036944 12.9059075930148
6.43144097513031 8.53505942892981 8.49228152352456
7.33933283961056 8.76222252093338 6.84343718408817
8.38518397047435 2.68695012014425 1.26188580023880
0.128173147674724 4.17885050258181 4.38757597258830
3.12648778143098 1.33654670857058 9.30696150045407
2.15550041063754 7.02534389490861 10.8787025090429
9.65563920976340 1.39259379661777 1.94728117575748
1.86318150593188 0.233770789675031 2.705631604214910E-002
6.06381620644692 3.95629538358458 12.3633704274457
8.80142657404578 5.12856112816020 9.36682937974707
==================================================
Total energy (eV)
--------------------------------------------------
-774.254303384932
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.986423058938787 3.258838950533020E-002 -1.41467477430836
2.20091119205532 1.12054919401897 0.700007974124113
-0.246898981022813 -2.67326870101624 -2.590350440778815E-002
1.34553695429338 -0.919928814125013 4.00434200437132
1.93486434474244 4.044407471541938E-003 -0.406464581756087
-0.799342708401446 0.515538313849543 -3.52716850973388
-3.19900826457269 1.80141216341730 1.53411106820996
-0.764532584399482 -0.456289216797164 1.29845397156472
-4.17859305761278 -0.321554948480649 1.09442009699192
-1.03207966565060 0.280742067611092 -0.898403386968697
3.42292518940180 0.245507796944013 1.64144476287199
-0.693302469966915 0.730783790895050 -2.51279139910350
-2.75385196531044 0.310913605379361 -1.83510743671656
2.36438039257949 -0.954672427174749 -0.876571445724022
0.172227536289952 0.397081974189126 2.05832492166068
1.22649121351248 0.431335111746940 2.733662426491035E-003
0.375241467132932 -2.58858296686729 -1.08556727113453
1.40790194858328 3.43922842859694 1.32041658952000
-1.03987118649473 2.01407145538435 1.29273953277494
4.58211206813608 -0.947134147996787 1.61680258588313
0.214997898977268 0.594786564850437 2.624482204637413E-002
-1.92656055665467 -1.84539400569325 -3.40544521718897
-0.864418689306590 -0.913027824844634 0.644030684907114
1.36893439529347 -2.18256286027750 0.465963492422264
-1.34194610923049 0.966079418009991 -1.79488320834304
-0.461329313005910 0.778078874481209 0.192937119858929
0.663767548001693 -1.76811470974476 -0.562841506618489
0.146365617287165 1.26788300093456 -0.523583139492693
1.26895378043191 -0.549070557839092 0.770734131808950
2.82925356027582 1.63881822074507 -0.528064891042380
2.83361065640790 1.79053398353048 1.12206376393039
1.16245287256327 2.65874834942684 0.603778953378506
7.21039705021911 -3.73971230910619 0.919059101794830
1.11771959027691 0.290753889872762 -0.931251841850893
-0.101520790899124 0.332459077154405 1.86418468188847
0.620994911137060 -0.685325331026695 -1.16069897740020
-1.33916781520533 -0.267142146268887 8.877968643015563E-003
-0.678317301576505 0.180055572106701 -1.71241745955974
-2.25927306729382 6.195289290780432E-002 0.790586329490672
-1.02488291560577 -0.616288519378973 -0.785208311506934
-1.03993395709183 0.447165368127703 -1.03337865627787
0.480335156354961 -1.72069677809728 0.600006434242757
0.258084441664185 -0.245658093236606 -1.29529092446743
-0.195173738702812 1.90212903681838 -0.784451368511598
2.07811149535182 9.212605431655678E-002 -1.04831154092222
2.03974370138398 0.159826046273616 1.24287119631234
-0.324231709354326 0.205140527998126 1.26471499103694
1.31354384142435 0.196587460413530 1.34456302132825
-0.389408079158672 3.24979206841612 -1.66313748680660
0.767329022877981 0.235981204550500 0.270787515556417
-0.549029600390000 -5.579580309855543E-002 0.441062736569001
-0.809842690795823 -0.838717498134713 -1.13158864123489
0.220267308809788 -1.13930865153582 1.72802065075837
-0.653309667002354 9.507744917354236E-002 -0.337765463794665
-0.395446089323715 -0.184852981825042 2.957789558560949E-002
3.47245349220057 0.492461643621212 2.29560639223796
0.477940160677349 -4.876747693277466E-002 -4.510502540395379E-002
-2.17653315599795 -1.33270668755436 -3.13769701575412
0.388612190961562 -0.588371600514227 -0.612950512625414
-0.578528790967026 0.887310719832236 -1.39749653331425
-3.56631548958470 -4.284128459670896E-002 0.692214381872641
-0.782132759597252 -1.05794067166778 -1.176639828423383E-002
3.67243095897464 -0.695581311338212 5.373381171722174E-002
-0.484084021673657 -0.237710235553578 7.870622072115747E-002
-0.779569445195966 -0.636766248077872 1.00596173861593
3.744035769363668E-002 -0.297389272520035 0.214161760731028
-0.726947857403518 0.574203619960828 -0.605784613301122
0.481531323136065 -0.555748634984620 -2.52198705881356
-1.50093480415631 -1.11455396317479 -0.337916930808147
-2.24380154662739 1.92697519091624 -0.525887908551449
7.104871129293619E-002 0.328368821127955 -1.83625234922258
-1.59404729980841 0.440429154909463 -2.51303288607278
-0.225538075423384 -3.13651714475759 3.09711311539143
-0.982435614289499 -0.168341391002274 1.18395481854329
-0.589583018208556 1.09198743469464 -0.417082439266195
-0.860030420093069 0.259190668947413 -0.182326611675448
1.21188526756304 1.99753972232153 -1.42696708834574
-0.432218123619716 0.779451520659210 -0.387361704707273
0.378949477392833 4.562977411886500E-002 -0.208078785158979
2.51868447348168 0.795151183310926 2.95714653705569
1.03042112579146 -1.75364365875960 0.701522048551382
0.936682723422841 -2.18671230988578 0.432141225140664
-1.04898727456484 0.951975691917906 0.399073577916864
0.107589029568924 -2.57299991794272 -2.11382437927372
-1.95154058635499 -0.990136053050170 2.54070210569193
-1.89603835253617 1.70934312132009 -1.67325458273399
-2.37897375293769 0.613776283534453 0.427147361865179
0.326012025856754 0.146211036994911 -0.161299306528349
0.557812152807885 0.566584620846491 -0.352533595106356
0.354808092503466 -1.71581656100428 1.27215809913973
3.70180454186711 2.81390164030989 2.13305973328088
-1.52908380657857 0.580448957454390 -0.520282952936288
-0.769260740540507 -0.883476660952066 0.997141641453870
0.145214012734880 0.891910228262659 -1.81950239957373
-0.474722161026656 -0.585361676059041 0.468409848004291
-0.698222941719201 -0.241117231663997 1.99762175749761
0.885019693340165 -0.566987908369795 -0.516342184420983
-4.00343328316680 -2.81354200499965 -2.09230187602816
-2.400004616173071E-003 -0.537176943597830 0.438906927164124
-0.531405516266019 -3.044187030356866E-002 1.22529154056641
0.177027159196993 -0.344104478964053 0.399997817430929
2.02880207929123 1.20170884606958 2.12949409643129
-6.93842912471735 4.01709048617966 -1.66542493106127
0.350994041663862 1.08886993123753 0.140790147471606
0.426412920290996 -0.276114811346918 -1.694345254956282E-002
0.421043481743678 -1.66391739727363 0.223263397560366
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
4.39248204560056 -17.4461964333876 -48.6348242092281
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-7.94768432137179 -3.87163667737969 -22.8184232097764
**************************************************
Configuration num. 117
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.146367411877433
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.73271490484173 0.162072637247414 0.110859355590897
-2.834373388401687E-013 9.87713391756332 0.226791119636481
-2.732283184225249E-014 4.564622413624391E-014 14.1739397649371
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.64265090804985 1.70136860467890 13.9208148478369
3.56588029189748 1.06164417973306 5.47039939328578
1.23137578091893 4.11608280751010 1.81801313804533
3.58556796311610 3.67645051460316 3.86195979104737
1.00090662954949 1.59552247185928 6.92655298925927
4.06851035890160 1.56543712132965 12.1484749776261
1.05630472766205 3.95728507573253 8.86048759153289
3.31637436702530 4.02140077351393 10.8613279193925
0.949186140368989 6.68433275170051 14.3171744926509
3.94382081225032 6.03860989827066 5.44906615828698
0.571281092249555 8.94620466903218 2.10840683192780
3.22358156273042 8.45292298112164 3.75407476815004
1.71573121167088 6.64944904692757 7.37018858739175
3.43417079487537 6.38427708254673 12.6456175662468
0.749437424749265 9.12853479870032 9.01230021779907
3.22244664788923 5.974327878166159E-002 10.0630161686521
6.22466884942669 1.69157828758966 0.139098949126271
8.20114885043328 1.50994833442588 5.32011737928864
5.80982185524600 4.39019270770879 1.83045853791896
8.34362720623300 3.27168668489165 2.73714030298026
5.96895319740686 1.93820340743042 7.32506874274071
8.65372602157950 1.41950343041392 12.4593799137564
5.47609147411881 4.64837110542089 8.97598773855849
7.21142072661316 3.75335601830207 11.5289654154536
5.83789333126592 6.80715524764593 14.3457382618275
9.16297149786594 6.09331050518812 5.73240720210930
5.65573772965548 9.14311344965211 2.26613546565641
7.90665194554779 8.59040687104267 4.24819169596828
6.47605702186908 6.49938325249479 6.79409781086501
8.36168758961937 6.23187304826917 12.6600581774983
5.90264511622010 9.30546219989924 9.34001964916119
8.13546445417490 8.86347281558538 11.0585100670961
0.774482225375521 0.742449799165197 1.89909949142442
3.28757512639043 2.13763509686122 4.23079340646404
1.47934514364694 3.08276534408320 0.654410671465449
3.39036957216097 4.59026000228986 5.14898293273687
4.96964934381453 3.68373405352378 3.02650118048316
2.54412297125407 4.25156946667807 2.67573075714466
2.45790079752709 1.10176937051465 6.64425875662450
9.72596268139742 1.71683045039264 5.71057485316784
0.320984575351068 0.662847067833683 8.07378977549442
4.36405018365140 2.69257341734815 10.9745801093198
1.18248937739595 2.99127477007264 7.64323985170394
3.28598981213526 4.81217896086972 12.2587920326169
4.06026294821471 4.99549381300264 9.64869502988327
1.90948314015575 3.28865200928364 10.2987058595021
2.83603804023912 2.20621497059498 13.0062446328129
0.373337216147059 1.77615942767016 12.9082127802596
0.833559127036661 5.55111057811303 1.18367467229612
3.71138587021989 6.95879622775009 4.14300540257775
0.642414435841145 8.18025759177876 0.717756611251826
3.76816948672102 9.44121570724004 5.01026944890230
4.03062339972132 9.22373962213941 2.57694950733570
1.70567644056193 8.44437873481369 3.18380639190045
3.26860420601594 6.46928073095431 6.84928160590952
0.798776855397725 6.68425768931308 6.12762231427788
1.42495450933001 5.47897882771946 8.45379437941709
2.76939683813580 7.27528805547219 11.5286934794818
1.51423457087373 8.10543797488592 8.03899162665044
3.82042082522731 0.116838725737976 11.5423202740943
4.19246666388906 8.98594956859256 9.43545027693513
1.72180638812946 9.20117449594065 10.2754164256100
2.64339395786870 6.68016808646514 14.0341550270776
0.162104427601884 6.38820006806345 13.0804529776516
6.08831026914062 0.810912636096116 1.48656983493985
7.75482379692825 2.14625019499641 3.83663729592334
5.97126355613011 3.25094172746474 0.615339955328916
9.40116574315914 4.55904409328136 5.24933331286065
7.429677268141495E-002 3.65940002583383 2.85137314410668
7.31297485397205 4.58914310160158 2.46974805991397
7.44472532920545 1.89735847723654 6.71369186638599
4.87938006053474 1.31667888571406 6.24192542231936
6.09956245545992 0.982482666949450 8.71841576802529
8.01556253675729 2.35017760529639 11.3521862463626
5.56322546387438 3.47560258325140 7.76880884890214
8.36386457577630 4.69367082430833 12.2616708539405
9.30444080970137 4.20635631921054 9.68273615698401
6.63974435408422 4.39625944412271 10.1137742742496
7.71329695112864 1.58135547746397 13.8013530729880
5.28637921003899 1.14583209225938 13.1699777675719
5.06641347639636 5.57864321256168 1.13259410478751
8.49583319969055 7.12286763593927 4.65456177941887
6.01936141919929 8.09916350661760 1.10630861030857
8.19058791509556 9.64395631832643 5.36210820021225
8.66917701089631 9.02283626601706 2.85139912537426
6.34605514390545 8.60660799580804 3.66722076837817
8.00413458740899 5.97015404081940 6.92923541200180
5.53370874213650 5.87074118751530 5.62388772022892
5.85436622576800 6.16309850881120 8.26198020086946
7.97326944709196 7.18739730554942 11.3522766983384
6.28022387041565 8.05171662608555 6.40999023841738
8.78331463219466 9.72046049798073 12.2833667882388
8.97715600099540 8.75440793885469 9.67468111934947
6.53916086668052 9.24479872741929 10.8099987075752
7.37726189508717 6.45046457159912 13.9674458894975
4.97384015818689 6.79558197799880 13.0110494432704
6.80484781747390 8.26756007541112 8.63234086934503
7.11333001088970 9.02667230321218 6.84749239505167
8.47946579208121 2.32988762684182 1.62078661270884
0.207645398449438 3.98719148901925 4.40863503678255
3.18547914289456 1.21175057428962 9.16938629963576
1.95248653469025 7.38680553555414 10.9752540004634
0.112471854201486 1.34282268914838 1.42637103966415
2.33128031633656 0.778824340318278 0.340833820037699
6.20512297891237 3.70626069018132 12.4982202221395
8.58715556195321 4.69534827637229 9.16938091464755
==================================================
Total energy (eV)
--------------------------------------------------
-773.974404858611
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.97770749147132 4.93974211302094 -1.36964857021444
-1.29517216068893 -1.69417687709872 -2.92389759591361
0.829959715318080 0.822464301274639 -0.890635214162430
-0.908213476445378 -0.251357271469301 -3.27904695918641
-2.66575963048481 -0.767502086437199 -0.340218114268657
0.612396742926277 1.36655528729679 2.11756430681583
-0.620684572288379 0.384169898462706 4.55787774475462
0.351701358676463 -1.37250259512389 -1.73054891959995
5.98953763631777 2.26583882746688 2.04271586365838
0.829924166566303 1.19718786375302 0.620034821765821
-2.46671656611992 1.56830710073073 2.85727977899904
1.02232368737784 1.76875345922899 0.556572593441055
2.88157453188898 0.219446657560854 2.14030878313016
-0.920397382745517 0.561528841235516 1.46628101604076
-2.35082718960776 -0.177754852444887 -0.109282595672972
-1.01370708226072 -1.41364588551252 -1.82638777645496
-0.320667911824898 1.38582726368118 2.44906723735805
-0.151343205260340 -1.86444841242572 -1.40452249058563
0.636643846388809 -3.37881544202543 -0.304567968825880
-3.22977535535339 -0.674069312703720 -0.557945737693085
-1.72309153952884 -0.351319075303778 1.88363476536108
0.653701836142051 6.169774607826251E-004 2.77987693873413
1.94273962202433 1.71608854999755 -1.35493452884745
1.33478745701022 1.11906536381690 -1.17720479616224
-8.533807813828639E-002 -1.49056324390530 1.71319295158435
-0.895836459896408 1.113091393395580E-002 -0.321098061728079
-9.611539607024737E-002 1.91184848333460 0.383369328924212
-0.897749798147569 -1.83728611073415 -3.45338104459731
-0.667924032987373 9.678073203850925E-002 0.943829397816489
-8.859644939961023E-002 1.31819642854852 -0.151774663379683
-1.92679614476757 -1.86451772641442 -0.454792197589216
-1.56546475100901 -2.76301199655401 -3.652397908263013E-002
-0.815528497853934 -0.315452361360515 -0.816734049865972
-0.258364983692211 -0.952713786581302 1.32563364211979
-0.688645928808605 -1.18376581249736 -0.480259464595308
-0.671395840355281 -1.52805944318397 0.108891852083095
0.120364754006809 0.402842948491136 0.879068030786716
1.36921251963506 -0.184471916751512 2.09198058940878
0.848964307425445 -0.756336477767325 -1.09815169215187
2.54767789077482 0.834905715053285 0.788513338757908
0.389647430481004 -0.867181923918086 8.796937179589172E-002
-0.198803908134688 0.303807110457062 0.651139082763626
0.216821453829358 0.809661527634190 -1.17024109403609
0.148633778533087 -0.283999944862712 -0.370401087451810
-1.51257824385622 -1.63541503346402 1.46224733310925
0.270894389295294 2.61376046983864 -2.06771078866014
2.48726009913645 0.294048029257177 -2.54643012454659
-0.686227202262463 -1.26546024019266 -0.279870698246657
-1.12205069599211 -1.97360489040331 2.67034640371261
-0.715991299287476 0.422031723044410 -0.274731388022593
-0.256008044056060 0.130854683233649 -0.206201494867364
-2.06130039467496 0.156285856039901 0.426974411249763
1.24311637678070 -0.661675179840213 -1.31056470121942
-0.762588997339725 -0.221500857556612 0.289034302651039
-0.756392117112398 0.681093277947862 0.243913637589066
-2.45427814688019 -0.907337075946355 -2.55328619437054
0.218041878716193 0.116637827749737 -0.116968806738358
-0.523082437954849 0.683837654568364 -1.74185076391686
-0.253558477320159 -4.764804487021324E-002 -0.131929258113930
-0.872446349385337 -0.239662566948993 1.788233114554480E-002
3.55495239357653 -0.685946228998279 -1.00340708039597
0.439008344315081 1.29850327636028 0.981322119545598
-1.82605440517834 7.596297127529882E-002 0.219314917852821
-3.43047175490456 -0.604826005576037 -4.72023681942443
-0.573894829798943 -2.25992526047555 1.29275775661064
0.742654292166029 0.525420758523113 2.02835094965281
-0.150354921217538 -0.184859831853220 0.226856270691854
-2.782476943065986E-002 0.467984821974686 0.725249678924371
0.836001506685728 0.181436094220267 0.736783110065086
1.10161199644975 -1.05120181832981 0.306127335168903
0.208095330765479 9.454043782702308E-002 -1.46691540772843
3.90109444557384 1.46394054829060 2.16194685013157
-0.388050658065358 1.71322267867147 -2.31346226575113
-0.441116799567849 -0.253582810339245 -1.49068927058318
-0.189511935834425 -3.431062127848566E-002 0.757120882457838
-0.520354313926956 -0.556819475562742 -0.696312983894805
-0.645635086344969 0.548707232824816 -1.51174679166219
-3.678678332522802E-002 -0.512002495566540 9.050491221474456E-002
1.90477515843033 -0.555682430922763 -1.07703082495414
-1.26932478109417 0.468168944395051 -1.42451157349545
0.874960378101378 3.09395141487361 -1.12455623135108
-4.603390581736671E-002 -0.209678521330771 -0.112756169530833
-0.464545952587679 -0.111718166934839 -0.797192649304815
-0.157187204291042 3.96593841728099 2.65222909553926
2.86179020213275 -0.355002552493051 -0.848000758104235
0.364807591758566 0.423728918821118 -0.149792773001717
1.44339120265301 -0.345670734728336 -0.723199917269350
0.911872404188312 -0.624062947725309 4.169722314805913E-002
-0.429504070380706 -2.31095657044330 0.800543977825810
0.848618536416488 0.583280729890392 1.83421125884594
3.14252767228510 4.78507817990871 1.25540932555437
-0.155270831968263 -0.154096889718345 -0.788628760773133
1.65509959844455 0.866754719935949 -0.441170615133379
1.56600809853332 0.311254860014574 1.59901325549320
0.330283033235120 -0.126375163592708 -0.571253414429848
-0.376042760990089 0.378923165819963 -1.29886282750234
-1.13590384296706 1.13294483639941 0.282489310300416
-2.89803372279381 -4.15474661916525 -1.92213552000269
-0.238117091555349 0.370568574500175 -0.421732872008010
-0.272628149067359 0.829498234396415 0.329098340887997
-0.409130362427582 0.652317577208590 0.448444950662882
1.25573754431726 -0.259964242508988 0.955473740053184
0.150366449581934 -1.03410565511705 1.06216377477770
1.72571435369347 -4.11503868095875 1.97004328046023
-1.25353487664429 -0.202965580812353 0.718686446793592
1.04026894832277 -0.666489553343157 0.697156994689155
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
2.01612971587872 -22.1077284039280 -4.27001702819898
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
5.84415427375183 8.98606287407310 -6.68328799804171
**************************************************
Configuration num. 118
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.146367411877433
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.70833631050263 0.134080037172957 9.409356851378543E-002
-2.672380366996225E-013 9.87061669208553 0.209832059614673
-2.736281975752968E-014 4.319782707697341E-014 14.1771236593791
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.61788515348083 1.73866982432246 13.8780715192939
3.61414259470794 0.995753391596088 5.35942983089646
1.30793202440294 4.11807862204226 1.83419270468751
3.55410536055812 3.62449270328646 3.87155907358417
0.992698080731656 1.54165221664787 6.89536237840906
4.08458790559994 1.64062800932898 12.1949738868582
1.08378896330420 3.91415877789195 8.97817900809244
3.41370544845984 4.02472634409391 10.8198328533985
1.04285132938583 6.68434811253647 0.231681658232355
3.99624034861189 6.16308082662230 5.42737140078906
0.537817005847997 8.92442945630427 2.14524069695150
3.21638626818694 8.46915900167416 3.64422176775269
1.77402082396957 6.65725747623365 7.32910750996441
3.38103776254555 6.45331067409490 12.7052904940845
0.726115255560117 9.08250375174362 8.94948779849038
3.20559754637921 9.85260823844574 10.2287574129614
6.20201628432767 1.75556873848314 0.216249269446967
8.25567943053736 1.50084670229024 5.26773264736303
5.75344804658608 4.28233532558632 1.77314331016807
8.21996635573398 3.23226797305807 2.80143662642752
5.89555250075683 1.90070271544834 7.38572445353437
8.65079745796970 1.34963577784465 12.4770657146683
5.52399471767364 4.70928301116467 8.89524138393972
7.23475779139362 3.66820014154228 11.5519788481790
5.76217501307756 6.75546577718795 14.3143958644545
9.08942106898598 6.01731569122510 5.69668831996514
5.65191661007362 9.12792184351100 2.20554503470484
7.88826289011350 8.52450594819675 4.14405876238836
6.44682364812375 6.42155951491547 6.75897029677479
8.34049074075496 6.26798289745553 12.7308837977283
5.84751524989653 9.21241855880574 9.28591818369220
8.07739695362526 8.71028456512478 11.0507039161648
0.756947702417514 0.681775591046878 1.88383822774673
3.46197148264013 2.03225288736107 4.20923489938524
1.31572352115145 3.02483885192857 0.739593585349222
3.35104430774157 4.61876633739831 5.16095219343033
4.94259527510403 3.58429495954639 3.00501537375043
2.56635491196063 4.15063545439919 2.74119778406901
2.50242646596906 1.05285048379862 6.52840461750580
0.217353230905249 1.53150701422412 5.44331629405090
0.371639442054639 0.574784070273413 8.03235679001274
4.33493638113665 2.68333353707613 10.9694548335076
1.29123142566806 3.06624444333218 7.50905929744453
3.27821613447376 4.89948084849214 12.2047705024724
4.05287310638682 4.92994781818206 9.69585220550410
2.00348588690987 3.48415529002109 10.2096813724435
2.96354018153470 2.33304716829227 13.0698499128206
0.451855430154495 1.53878127625471 12.8769137908482
0.730396865811499 5.67323056501643 1.46756174216771
3.78165379452536 7.01665078375491 4.13428197332868
0.551229668605754 8.15559178840277 0.730181005587650
3.54854269657080 9.38266079100518 4.93987129309038
4.07491861458796 9.17560291915711 2.34477108666078
1.69331173816655 8.25528202468168 3.10605460425822
3.19848582288524 6.36111557620579 6.81424940028655
0.720572611115641 6.67000490675712 5.99347805187958
1.48200229123226 5.49965412297634 8.52873479536175
2.89818456061073 7.25823692625698 11.3790513427599
1.66332668287785 8.09658798505552 8.04360361766161
3.73527306823746 0.185284389594813 11.5438774416339
4.30843951476280 8.93823579406073 9.45087560528873
1.74851420884194 9.18541114744393 10.2117830597070
2.59267774705495 6.67450225116706 14.1517838847497
0.163854461147866 6.30833496630396 13.0304038198275
6.00134811813940 0.691448632605792 1.49223115614473
7.68460072866941 2.23211382440574 3.92097543069209
5.84998243851510 3.26663261305761 0.560320916515947
9.33573421526287 4.48919543223687 5.34763104048519
0.108683010392774 3.63758947460965 2.84911752738663
7.22400388659620 4.45527044401492 2.48343939668512
7.45764653829084 1.77391281041991 6.62693388024863
4.98701009513955 1.46600309118669 6.17305425240680
5.96411328346553 0.835921174172270 8.53921071901315
7.89903394626905 2.18236283675343 11.2947331247849
5.55393916269093 3.53213443757509 7.72238511405782
8.29677499935790 4.75381495851764 12.2130537217661
9.24207480513902 4.04991099984810 9.62993031983776
6.62337699896631 4.40480421222821 10.0947846415221
7.67283316390152 1.66016126277870 13.7186209013146
5.26372232114212 1.18099937846462 13.2843455526605
5.14182654904478 5.67753468049110 1.09890830856123
8.34040628112955 7.00593036159273 4.59007048726755
6.01043597422752 8.14951936734801 1.00675207971205
8.26204832944493 9.78806263296985 5.29147438883770
8.76002137262623 8.81978196614778 2.77498817570374
6.34222012344302 8.67581359811992 3.71166835333007
7.98524601410721 5.97741285145090 6.90831876307785
5.53100762026296 5.79113336774731 5.63460468978022
5.75142799462414 6.14313917031965 8.23240385529153
8.02150637056462 7.14321418918804 11.4088571064479
6.21379708470201 8.08560061874961 6.48326689768408
8.68667603471904 9.59926465388800 12.2158327610440
9.02292918082576 8.78806105863148 9.66038748641888
6.51419555144575 9.27628496063378 10.7437762001357
7.26537372535060 6.56947949019300 13.8486345556614
4.89794736771579 6.95403104876163 12.9451791824623
6.38221435482728 8.21730562029383 8.37981027347256
7.17630368713023 8.54697631966312 6.24657211172181
8.36511596033402 2.43180809329373 1.52025041656124
0.139742020086599 4.19967997331983 4.38444179726387
3.02920082392840 1.35274385270981 9.30975619161099
1.97006541382372 7.14128297248723 10.8953285000066
9.69522040069009 1.39543686788908 2.00649123960852
2.08612140954329 0.215954180857481 3.810558693169161E-002
6.11528821619452 3.36915846177732 12.5352640370252
8.69956833076684 4.57758057439947 9.05218771466727
==================================================
Total energy (eV)
--------------------------------------------------
-775.972506855676
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
3.80950525430475 -0.879755904212337 1.75826988525682
0.731375641039814 -0.507841528890891 3.04321251395633
-3.01421128218340 2.25284179421592 0.736812875650681
1.11627424154091 -0.153391235878119 0.537090790302267
1.30698513471686 1.61536298672244 -0.566070854052909
1.49401434395745 -2.17760163453931 0.672892743492956
-0.304005410794202 1.36813544843705 -2.73333153967434
-0.562669758427489 8.972839898314290E-002 0.940901797162914
-2.83867543710795 0.285420294598320 -6.664560078313771E-002
-1.39599703522186 -3.89062313716166 0.577605031023556
0.237413620199179 -2.764760548150252E-003 0.310437408220740
0.867216091176547 0.989039384941845 -1.45293727698991
-3.45462277274170 -1.17373302787815 1.71514876343420
-0.637899961750091 -0.164186619188822 -1.50665547191343
0.795588895574790 -1.17633924770107 1.30336059938932
0.498257803337031 0.944339497610943 -0.750655393873713
0.941182380480910 -2.48780077434359 1.01692591991480
1.40963402990046 0.434108481508684 1.33935229030547
-0.623531681900636 0.862584972549735 1.67553762469667
2.16641596738976 0.251636280342612 -2.01734261936214
2.43336159570025 1.88210179967445 -1.61566568068238
-0.524988643071765 -1.78503552493237 -0.352030353970140
-0.771171767780685 -1.16808360852780 2.21480666618669
-0.936362080034987 1.48744355863857 -1.60100604035056
0.653089151507081 3.73894235903892 -0.192941840139014
-0.849958840094685 1.35779508491976 -8.245071006324824E-002
1.09599852530041 -1.28753789951472 1.05499941687939
1.47727971753115 1.08781265327572 -0.137938381304834
-0.281685140094632 2.69773426806654 1.85368145656102
-3.232869674514290E-002 -0.571895103009102 -1.71413584633752
0.881508065073574 -1.11470664086073 -0.218731863377770
-1.24648541937026 0.302293994965851 -2.31012353661596
0.536524779399071 -0.438048964355398 5.390421616964520E-002
-1.16614879144812 1.96368923768209 -1.64200162251375
0.402253079252458 -2.03162256493761 -2.84013405465463
0.614624176380922 -0.566873482932185 -1.44192051839234
0.276321828256889 1.12833467474873 -0.218911842800106
0.453742847073333 0.563205814295262 1.531791608491090E-002
-0.338520447228585 -0.393320431320465 -1.234964648200903E-002
-1.34625518253382 0.743573243878673 0.470505808904441
-0.219038120595338 1.45206281650471 -1.16950699674609
0.689871924802345 4.693319233314168E-002 0.566989794267695
-0.979293307875390 -0.185312347294502 1.66402739010603
6.979901671036683E-002 -0.818058740390694 0.261811077279004
2.08955483885674 0.309124694699297 -2.02327564778560
-0.215724173014093 -0.308701894388500 0.679187139014291
-2.05554275098148 0.281526711112226 1.09695541433145
-2.55691647009093 0.190233349124781 -2.02481374480304
0.891173397479968 -1.89831977538629 -0.223466814373133
-0.547681500570089 1.13676278218986 -1.49317578745295
0.336857354401257 0.140945112068591 -0.636362032582468
-0.272110821151977 -0.105319911380789 4.260322324275821E-002
-3.01666812557577 -1.58878473370843 2.38889436356331
0.231041395013470 0.517492952201362 0.402510243887455
2.80819661930794 1.14708701788098 -0.966485580169840
1.45323136110204 0.158932196423486 1.66560450679961
-0.655188640262014 0.139091061552207 -0.913707572048285
-2.66754850656701 0.135817291254780 -0.800591387206602
-1.02410346070018 -1.957468173030165E-002 -0.706990831076100
-0.350704613407322 0.604692246539308 0.265196667423963
-2.39814277741848 -0.447261791764966 5.476073668270381E-002
-1.15570838220560 0.443690639157325 0.366553690437805
1.98356109248255 -0.263036443040645 -1.58749511895832
2.09093709643736 0.805038579572525 1.95649351811831
1.74542893732816 3.76568145269422 -0.903724264058215
0.362049337052804 -0.214770939872131 1.21153811918633
-9.193219819352681E-002 5.383120500764040E-002 -0.152381497044421
0.451660767804618 -0.623962589437649 -1.42211370671992
-1.93024843922175 -0.526119037292373 1.11911703786678
-4.950461705344012E-002 0.917563773824611 -0.308300968394146
-1.37189897182315 1.25481322065102 1.09904272541431
-1.69901814820275 -1.08692603407117 -1.65616212522254
0.209489501807241 1.94317334250249 7.436383596129290E-002
0.942311393423738 0.510951398536750 -0.474594905208581
0.373489295735872 -1.33202443408460 0.702239504722450
-0.975684972718598 -2.10682288321629 -0.264812031294451
1.41663132630783 -0.694096331371247 4.514848886668185E-002
0.392062420858079 -0.964955534199421 1.06395563157665
0.630699672760015 -0.273520875978910 1.30119300748114
-2.13449144527575 8.512424861935625E-002 -2.54982152310167
-8.204798861693724E-002 -2.54299308437039 1.89669938307057
-0.213604282780160 0.522767851819369 3.732127814655847E-002
-0.213354448924400 -1.60518863791131 -0.873246249907280
-1.07687373461411 -4.51706589739266 -1.95982646240750
-0.998766811178676 -8.150463897066530E-002 1.16991854302078
-0.863238941488587 0.441965968456306 -1.78482851639423
0.324332377507541 -0.368035693504525 0.229778068045227
0.695911838789859 -0.776413082030223 -0.864906358654142
0.702109881992413 8.695149175279590E-002 -1.03645057565197
-3.160027149861511E-002 0.378519635105364 4.894266563193168E-002
3.68680060299023 3.634632429803394E-002 -1.25029527208553
0.545779544309413 2.07780190260595 1.40644410422248
-1.35609621291427 -0.816124771629972 0.901690274340031
2.63026655936227 -0.874540327309058 1.33881762221041
0.915374242110704 -0.878610603046632 0.600390990589301
0.231406380691702 -0.189167059749192 0.759209716833829
0.451667713507689 0.465141862945152 0.770529430521508
-3.15186868515846 -0.788349968978599 1.25768150460482
-0.193295091942303 0.123365366325396 0.627452978255637
-0.497763724041236 -0.235024694637974 0.749581968458965
0.252224307997424 -1.14250720576505 0.420683846068894
2.81700961881368 0.269433791519537 1.66791483310385
-0.653502227258128 0.177632371530014 9.602895433779322E-002
-0.241862082387920 2.16181344803322 -0.322176219182644
0.674711421987753 0.805532164871744 -0.902517925099270
-1.02400408286739 0.600026449790062 -0.556579870148926
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
27.5645521144542 -13.3164303609140 -15.2735022816960
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
8.42137711634394 -5.31626241738833 -6.69231689032377
**************************************************
Configuration num. 119
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.146367411877433
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.70218058578656 0.115404736223300 7.416892997384940E-002
-2.687915221411282E-013 9.86814348702093 0.188576496975101
-2.736342897037256E-014 5.057697420183760E-014 14.1716541073445
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.65277580672177 1.76967806560130 13.8533375460211
3.68695551644103 0.912040254257286 5.34211550934013
1.22154943796652 4.11025853990811 1.91185190681095
3.53293595034285 3.50644980212539 3.89642919856024
1.05533881365384 1.58348143357329 6.86032048563115
4.10354620880614 1.58894462461171 12.2294771816131
1.05276370721213 3.89854112969183 8.95598094406333
3.42992124609351 4.00549682042190 10.8679611229903
1.00015928323662 6.70239739164171 0.277096387607038
3.99933503270417 5.94268364992457 5.37618822381777
0.529401652164759 8.87675969742508 2.14365584195099
3.12624197191341 8.41940573673556 3.59621266988311
1.74321927435698 6.59380760623301 7.35156525502954
3.31373277882706 6.49611967999164 12.6560508990461
0.718977558890200 9.09692158187984 8.95830365852681
3.18993695830397 9.81031381466894 10.1618508646246
6.25964670148285 1.72205059879926 0.273947131794234
8.30858674964491 1.47792513850933 5.27452821038075
5.64542725795681 4.24855737073794 1.81128041282636
8.19297408171022 3.21843855036222 2.73874612260787
5.96496375235566 1.99279321709578 7.29041633465343
8.61917709347452 1.22862489812313 12.4008649853289
5.55942000917029 4.68173325862036 8.97186558072162
7.28353948834273 3.68506075118833 11.3979733644861
5.70627600040293 6.85460740825970 14.2631674471348
9.03554660506484 5.96787610114263 5.59599609265682
5.58095077013626 9.11323778030820 2.20949169955382
7.90396989164156 8.52999416934820 4.12467003996750
6.38134496190412 6.49709282900416 6.80765394293884
8.41666879701695 6.19073522911492 12.6922521398552
5.80329020048214 9.13646491391002 9.14581255131431
8.02348229551055 8.64383762885077 10.9305940240927
0.698035049051903 0.608899638023981 1.94001153936781
3.34644467921316 1.95013678782000 4.14496278744193
1.20134200851051 2.99301639075985 0.619966848357102
3.35606663272390 4.53529436367333 5.02671020060832
4.84240593794840 3.65443749998425 2.95004761423767
2.62115923473389 4.18758736899403 2.74667558757542
2.44735627412104 1.02696879437258 6.41220027232033
0.138607175021080 1.51988953494044 5.43283268372189
0.400965733017137 0.631501372072286 7.98852752493752
4.44233736538424 2.69781730932064 11.0233654787474
1.24779119833628 2.97184849732725 7.64697851606656
3.33531980625406 4.84052144715080 12.2036286969310
4.15112468257035 4.96556384378949 9.70268150215497
1.96917761087159 3.58197387385093 10.2406046141037
2.96166536441405 2.29027651124281 13.0465054510557
0.439112660328505 1.52549662281963 12.6914158665234
0.782415336502802 5.68907117072100 1.59459446791618
3.76668449889495 7.04357367265378 4.21997724659691
0.504602374052484 8.19192754359526 0.661269485328925
3.49879785261037 9.32575836217359 4.90373293811766
3.95963704967355 8.96955228952742 2.31969376131567
1.66934650503417 8.09668467631140 2.99379984943627
3.27919617404861 6.50966876192054 6.76080184663803
0.786419724660653 6.60303178606894 6.02355494110861
1.34596337221064 5.47310439529052 8.46239316545349
2.85994755056118 7.36194658979741 11.3132778998522
1.64493869422890 8.10496592628341 7.99246788479861
3.48713101695726 0.273194088980741 11.4914657438794
4.20365402003165 8.75567786842373 9.37728059921806
1.68605825090137 9.18465206700603 10.2536150292949
2.60678299368071 6.71065580903872 14.1115694486490
0.195952175837708 6.27928496500632 13.1070490329663
6.15859376528668 0.816530719823677 1.60792976115555
7.59517298958481 2.24936225711406 4.06311116973507
5.75497934934789 3.25627081803620 0.478931304709133
9.36061954054559 4.40597769104369 5.37845205692278
9.68617787315584 3.73006018471756 2.89705931463231
7.17063687423707 4.45725320263088 2.53179555858521
7.53484013842730 1.73239845278354 6.73511289917742
4.93750575780754 1.42139296296418 6.18379971221345
5.93430277929516 0.907730545696539 8.50358072484161
8.00734491375065 2.16999408756261 11.2270249700746
5.59438020889101 3.53683904252227 7.68334336169263
8.36954613407130 4.65222068067995 12.2044894964581
9.28120157919758 3.94852291857143 9.58749641694370
6.69237317972352 4.35065010488060 10.1190741650096
7.81264237019352 1.67821946815843 13.8162168925358
5.26816217040560 1.23123052617300 13.1650932651780
5.19512156384858 5.69427778168114 1.13900675185732
8.18559099367512 6.91311960257492 4.48779391010009
5.99899276676866 8.23152811951971 0.931450696916902
8.21708980063830 9.62822137745748 5.25638398731878
8.77351909986448 8.69572487699083 2.73242527596827
6.31546312909692 8.80364468699331 3.55799032914786
7.94587284495308 6.00436964135395 6.85220586953509
5.56937685876573 5.67392911329539 5.64111492053613
5.77202641935444 6.07990760061462 8.30937240535616
8.05238052108023 7.08537972369157 11.3840847002704
6.20249020928092 8.02203122693249 6.49295302928750
8.67153666402416 9.56064071428469 12.1584250827331
8.97522920483323 8.63181248040553 9.59973539247797
6.62236973862023 9.21832166589591 10.6810125387684
7.30871909543165 6.44354523450450 13.8868961173816
4.82785727652561 7.05052044696645 12.9689078944193
6.39763024703590 8.03122458939387 8.52356241315820
6.79903660425373 8.72840939377611 6.42491491733198
8.28470930110103 2.08067073609953 1.85679387088208
0.149372183876713 4.07405153371275 4.49689374121137
3.32741023378483 1.19897423328977 9.17462194142007
2.23418336698289 7.02385074338688 10.6925034214094
9.58378310923634 1.33705465449259 2.16055593838596
2.23557452441695 0.604730387134258 0.321199091276402
6.22771114980783 3.74326465037858 12.3943288899941
8.40354533503006 4.47638874307760 9.29684730616510
==================================================
Total energy (eV)
--------------------------------------------------
-776.448894902711
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.04736553804441 -0.479320067585377 -1.99423662827767
-2.31765023341441 0.255711190950708 1.25909588156026
0.791438929478493 -1.359767645047860E-003 -2.11566222408419
0.461184099625199 -0.654660318042787 -3.84489389892453
-1.25523247485223 -0.157984951314471 -0.201563532618488
-0.931494459501613 0.128955167955880 -2.79298734008739
0.196005286453674 1.81936459378258 -0.762999028221435
0.449562809383986 -0.753288786969090 -1.94819930877680
-2.820954745478884E-002 -0.335432252895502 0.675252400901859
-0.730221797541068 2.43365984180087 1.33507829540302
-0.202636188778650 -0.251331856313239 -1.09797110757466
1.47114094606192 -1.29105324013616 1.13208091354294
0.418361714376893 0.826719679489267 -4.122592066672441E-002
0.456209611894446 -0.970348473005507 -1.99777944515835
-0.606794942490776 -0.952023606557719 -0.250082793192618
-0.140344448501292 -0.205452673918880 -1.30911823801039
0.391966734421224 -0.652883275393237 -2.83729922150270
-2.81008881522102 -1.78791679904053 1.66160301560786
2.95179469971589 2.33481623222548 -3.65373832650121
-2.31396054715609 -1.32146424430819 1.88088794681970
1.70325340202596 -1.01137990515379 0.447834260648541
0.132055233874527 1.56060182947220 1.51094796753974
-0.255167136197775 -2.13113704519296 6.240630743630147E-002
2.09504076973129 -1.50651231465827 3.70947927204808
3.88005043370156 -0.509127578505033 1.80809311440956
1.997276810907633E-002 2.47358138690822 1.70365576084059
0.499275338343827 1.92128698943851 -2.52517193530260
-0.841749125005927 -1.23286433877257 -2.30416727923348
0.771283404954344 -2.50368035899707 0.880811474940074
-2.87889381910488 -0.818617171780522 -0.574707278263606
-0.602553544694996 2.51234702439773 2.81315375357848
3.49941563453088 -0.785448187622166 1.33244670631584
-0.998101880310984 1.84742697381895 0.682840628054868
-0.112470692014603 0.156761043713940 -0.105766279885612
-0.118215219081166 2.65458741201623 2.33931556205962
-0.484116542379303 -0.219660838462212 2.37253506217101
-0.684193673562814 -1.43428555162432 3.07416086614053
-3.23678430340446 -0.460061068188306 -1.37125954251439
1.71863972895968 -0.427923002914917 -0.511128912532677
2.91506077558466 1.17766877711017 1.42840678955052
-0.234187669796095 -1.11976791487628 0.364818326276123
-0.576549547922705 0.148951387108374 0.314754531970077
0.304853003432278 0.461191439015553 -0.551241570275512
-0.355594130889397 2.78704998207748 2.00946501957356
-0.631552795382845 -1.34822898080230 0.613884538269222
0.969127674561003 -0.258090478826403 0.404153768555642
-1.36029851478219 1.23030875582305 0.671324238296882
1.76922611982347 0.159080834057056 1.41024606997817
0.468306770230665 -0.726725839546030 -1.43393955355479
-0.252533649442108 -0.723932325711689 -1.01165530060214
0.527830504760053 0.250075604693644 6.637153683612336E-002
-0.100435557753526 0.283348002925324 -0.282039732073896
0.355081499427940 0.523597546574560 0.107265977323414
2.120173234906915E-002 0.587906223161240 0.968542503566207
6.439612137670966E-002 -0.731411895559816 -0.312772162594302
-2.07056818494313 -0.909971937640387 -0.998816401381035
0.291353828600688 -0.189928968368568 -0.233432877547749
1.30315131973375 -0.648687681089298 2.71876295137400
-1.28482538640127 -0.227099670246544 0.117760973083104
1.16600612476345 0.249314719968945 1.59621098511463
1.07222530896854 0.696352870581684 0.151610404208513
-0.698638914646274 1.17850100292356 -0.599282798544131
-0.658299058661227 -0.279770254147808 -0.620339621226011
1.96882981856054 0.365151290543387 1.00711992908359
-1.24494585771612 -1.16335625999539 0.298796976295659
1.05116788431227 1.33113312779338 -1.10837932638018
0.241063768770213 0.303337389229968 1.66361186803593
-0.451356187081204 0.247724328359944 -9.512240982759523E-002
0.909643052728686 0.106460206047394 1.19407729088850
-0.201956240574471 -0.561445153195773 -0.967741968480759
-0.830614525463090 0.781920645939675 -1.12219154233886
0.488515800482856 -0.119185940091014 -0.978735703065202
-0.330095994729090 -1.42344606042888 0.439569940681541
-1.01263722012635 1.03379462243530 -0.321118802435313
0.164032616878184 7.502936337879240E-002 1.51822697541945
-0.110541691228331 -0.553538287330546 -0.694251701646744
-4.02592423922259 1.38256863591371 -0.470355209801094
-0.733704213591778 0.968643382066454 -3.54479985270326
-1.14771129473680 -0.803639513174974 6.070307861543683E-002
3.20718985304993 -0.954247420141625 2.65674164096988
-0.172260266920865 -0.581325400807055 0.505931127073922
0.780661458617456 0.589095204057781 0.500529777516125
-0.426153829500520 -0.426396743147279 -0.433883417610110
-0.351656076744112 0.734148957882656 0.219196688131683
-1.90354988939116 -0.146909443543483 1.84840325148013
2.04078828811761 -1.07622239076739 2.44105039111525
0.278045757648384 -0.189582103960225 -0.106657270961411
0.306940390085662 0.247468554609384 0.291147672877337
1.40143222656771 1.96884744322388 -2.39274191924837
-3.858239066515051E-002 0.137335061862703 0.278725912176656
-2.18907793170955 6.068927207041890E-002 -0.846434701818049
-0.449877221581609 -1.07993449789810 -0.523671800268640
0.908276507919519 0.515607883674004 -0.922847134206960
-4.00437798745050 0.843172944720287 -2.30138389894177
-0.758449291620357 0.123560677031850 -0.378142476937164
-0.809762326249252 -0.206239381538740 -0.992735022468226
0.767783149211206 4.598577533127778E-003 -0.167573468368898
1.81365255252616 1.82237865174143 -2.218754222887208E-002
-0.115854123866275 -4.753736086657157E-002 -0.946061714331442
0.227737834721683 -0.308811104143135 -0.386385107533808
-0.461878380567720 -0.263586656675669 8.875634993378513E-002
-0.966820251061717 -0.548103586041989 -0.805896143132596
1.44866937470985 -1.48790038993329 -0.430009479666447
-0.159483688678748 -0.375782318591972 -5.801970776085135E-003
-0.358257841396551 -0.445122998357411 8.255094202368774E-003
2.93506075422221 -1.50539269970005 0.570381990125376
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
15.1841995275627 -24.8283054415062 -17.8818195188469
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.9491571599589 -4.91846474434427 -7.45675318580126
**************************************************
Configuration num. 120
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.144394486843048
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.70974651611571 0.117049367362778 5.766667630177068E-002
-2.712212925795871E-013 9.86120128982330 0.169629963876421
-2.720575174830913E-014 5.864477868010598E-014 14.1580517564532
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.69544194318402 1.84783195218258 13.7266421605021
3.63968704968312 0.880753467996584 5.38466475180758
1.11311768816792 4.08029284085024 1.87960844150746
3.41731699621425 3.49218583007244 3.76871945904990
1.06307669675386 1.56235618489087 6.83755750227628
4.08234338619702 1.53479498907381 12.1867701137506
1.00118866937319 3.97053811890580 8.93049865003997
3.40064957533553 4.01008372391935 10.8206971369125
0.995711381399053 6.64786924313379 0.259975579149699
3.97006012469833 5.88330440648063 5.34207413583061
0.574139064643651 8.82171563752940 2.12577689053382
3.19290538753957 8.30541053932764 3.68443406290914
1.79373871704644 6.60231117349403 7.37027035190421
3.32716298307087 6.48056265965379 12.4958483099852
0.688579599788282 9.07060998727543 8.95090651561409
3.23265733201954 9.79709300721503 10.1351052046171
6.36935756182686 1.65543786502217 0.235396766016001
8.25340582229636 1.39861255746323 5.29928824947850
5.71072413072506 4.26083745939729 1.78121894719833
8.12757711874025 3.10347217256372 2.79590574465649
5.95968345291578 1.94871781424920 7.25195677076248
8.66080382349145 1.30455882275486 12.3958856130619
5.53730656336922 4.62121619174329 8.87833511477562
7.30780554500188 3.79353656852238 11.3952491311615
5.75306877027368 6.84036152753755 14.3084131175348
8.95537281170768 6.00891316679734 5.60168571843150
5.53680251896942 9.13608283421503 2.10977070752533
7.90871556375672 8.49805226625485 4.04494020707248
6.38053428554584 6.46381123814039 6.83262605255493
8.35979301789205 6.15222494743167 12.6695316141977
5.73095470557988 9.24918112271046 9.13392117125862
8.02285187666872 8.62031545745735 10.8615580193345
0.688835759017101 0.607115063643280 2.10354487861807
3.27769145250134 1.85795967762920 4.02351677379635
1.26850259943796 3.05163696032564 0.595455845465469
3.39600733511072 4.39358579299754 5.06716031969682
4.95904065147516 3.77648839220401 3.16291022345416
2.45148287586746 4.13464121729119 2.71623551412934
2.44659862756342 0.998757526735728 6.39768849156783
0.153951101458576 1.49453292763929 5.53159505001905
0.500151250089393 0.585906892238509 8.03890876813322
4.50238027447088 2.72391864479479 11.1503439354683
1.22466053488136 2.91327252000840 7.77844124524793
3.26974753228617 4.90426396580497 12.2208624026621
4.26841318776727 4.85621927215177 9.74385469067382
1.97225425216034 3.60001819495987 10.2567013824699
2.99206219242015 2.44790861478845 13.0549258392366
0.438599656455797 1.64766002924164 12.6384493972954
0.839291244185661 5.59565076517122 1.48665829056543
3.78320413064331 6.88568388067894 4.13462148369694
0.419727586186214 8.12593108310987 0.618760816286924
3.48480404196112 9.28610396283613 4.92959354263623
3.92236827277018 8.82491918898729 2.39669692952227
1.66170999195365 7.99518271214799 3.06546991714598
3.28145657989858 6.52082764218517 6.66941248694387
0.697050974906832 6.61720719349881 5.99185275986793
1.37786613690704 5.51476959528544 8.49378398647812
2.96807650830085 7.37617551615335 11.3113186241820
1.59833703953127 8.00024885011182 8.06254727748721
3.55933891562006 0.153012187966441 11.5740442147237
4.22582758165231 8.77174572657106 9.36006378490468
1.62776422529445 9.35245711732054 10.2622247341735
2.52767865640330 6.74380855526636 13.9185254806527
0.162763813031557 6.16435491356923 13.1232535492141
6.03710244383581 0.816083872002266 1.69997810618775
7.65408878309670 2.31437921516771 4.08546400816731
5.70441513153237 3.15753773599114 0.603756346817012
9.40199329349760 4.36229408167918 5.38545542898512
9.68726152450621 3.66849970525350 2.92688578179701
7.20388199824472 4.37486756219234 2.47156133485377
7.44976473235457 1.85709176485072 6.68532748359196
5.02545591626206 1.26328431205770 6.11614785363858
5.92169529688788 0.967316802339533 8.52701026011246
8.08416481820895 2.33108875161916 11.2971228940746
5.50985540835513 3.43080000141269 7.81862228803209
8.42881425011206 4.71247937958935 12.1079421917261
9.21868637390497 3.99580000299918 9.55011287912337
6.74198620449901 4.35307446915632 9.93745634921960
7.90286028017309 1.58226308946198 13.8023550939304
5.52415206699974 1.13821441213144 13.0374582674895
5.24376891594738 5.66964991311718 1.21876808819737
8.22400022757513 6.99449418826918 4.48025915944047
6.01267254526803 8.32347529155866 0.852029691614790
8.12195409024402 9.65584209908674 5.21920919513753
8.78979500915295 8.56247043435736 2.71975269221820
6.36766267863173 8.77133510145856 3.58187756865747
7.87368993401724 5.90107247587672 6.81087602393286
5.56294443695961 5.62761386578641 5.65119503958162
5.94446454144306 6.16071160040341 8.30219181535941
8.04637396932952 7.09135441011827 11.4024849862756
6.16951741756159 8.07137912170899 6.36209598087490
8.50591654766110 9.58090311870892 12.0711055738132
8.97136482117426 8.54044365922662 9.42233192327502
6.54604824895623 9.15483731798610 10.4580665595446
7.24567860646851 6.36280583438986 13.8518002658830
4.81910130403868 7.03238625573807 12.9290376871027
6.52289490923571 8.60831414218148 8.11115666136022
6.94930638917275 8.51315136690336 6.74104636859536
8.29998693524569 2.37911998341411 1.47580718295551
0.164043583781767 3.77474653675041 4.55107909362172
3.02734580141914 1.21555536856305 9.25367668067932
2.13586640110957 7.03857455295618 10.8048176738651
9.61580758422574 1.28020917548898 2.16470993270258
2.02140733078236 0.534211811006020 0.128258038295951
6.10631812635029 3.81637634031858 12.4126670422777
8.80071375325416 4.71933753367144 9.14029086454489
==================================================
Total energy (eV)
--------------------------------------------------
-776.651018499801
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.90596420985034 -0.145854928800483 0.611764187218980
0.110714926495633 1.36933834656727 -2.54937294297688
0.350171043185214 -1.23483257421194 -2.06144890327357
3.33360562748453 -1.75464874633432 -0.892710039654410
-1.22669332763826 0.528871575816982 3.26245780047621
2.71389221265920 1.27001058718990 1.93778000516785
1.74941875154065 -5.438808221474765E-002 1.42214626586646
2.04835187524203 -0.718044248105234 1.89253528487860
0.154096174922551 0.101155609062663 -0.700083397620764
1.03365968471595 -0.787117102401945 0.907416764679273
-1.24433067964882 -0.416933602137137 0.368355730178923
-1.69776118246537 -0.900384002458174 0.483424105679137
-1.50444375739622 -0.321456402526134 -3.30833612341838
1.87725994714279 -0.994734177702930 4.93200845016588
0.965970590484103 -1.32061324537889 0.526751577699668
-2.83572844533668 0.176351578748032 1.02616545377369
-1.95815541398200 -4.701091799415276E-002 -0.408660867209361
-0.261112345075306 0.186443376554222 1.43509543695489
0.324720822302521 -0.885986333821580 2.17546244478684
1.06891464425506 1.19314205848092 -1.91542949836909
-0.461794142323989 -9.957924288756538E-002 1.10066098057295
-0.500670148784440 -0.488151339806861 -0.824028173160676
3.31263537395432 1.48184908546869 0.544637005078832
-1.45057204980513 -0.941272374179039 5.921730657581587E-002
0.127916454566568 -3.372851972637373E-002 -1.10845763259881
2.44493748125110 -1.11680755323377 -0.372141420116446
0.747649858855438 0.376306320769502 3.56196582995977
-1.56473859800094 0.743162358902995 -0.199589237223697
-1.01483002469241 0.771271826193875 -3.23795694303580
-0.481290577589243 1.63334070134376 1.12562267278083
1.55781684449387 1.16923154562305 -2.41876572034560
0.679666848864090 -0.247648694568031 -0.904928972241649
1.27101709699825 -1.27871891314962 -1.441443309545344E-002
0.375916293133198 0.802848080728893 1.33151836662001
-0.462778956448918 0.554768527170126 0.840137261164889
-0.939212948418983 0.288892661871383 1.65338661793501
-1.39518874097982 -0.247227048684926 -0.706474594767521
-0.158856558203447 -2.100369645183133E-002 -0.382090652660134
0.888801966276477 3.868756629265645E-002 0.959946202872755
-1.20756025377596 0.635567910986978 -0.806233554893646
-0.657669307310623 0.686734465660498 -1.52124257628476
-1.63062263153773 0.607663523386503 -1.25658294653697
0.555407421848398 -0.591817391521248 -2.19032627221136
-6.171389318208223E-002 -1.00061527647242 -1.50043564141126
-2.76295523320186 0.503900896456144 0.431782410744274
-0.858930766677929 -4.962380988993156E-002 -1.11867737056795
1.76273376550155 -1.04422017999832 -1.06313399300904
2.37398704344325 -9.205306801547838E-002 0.798103619097362
-0.543467218451687 0.933080391485166 -0.594358482919535
-0.174948324935815 -0.256270983202830 -0.864785886524226
1.02896149517377 0.889969091373502 1.12293153239789
-6.313700086463681E-002 -0.745223728023443 3.316919944332093E-002
2.68974569032458 1.53652565760894 -2.21745784260551
0.425707653464974 1.40065810151394 0.370527855091784
-0.932056036717707 -0.298196348467586 1.12636523740799
8.710206466116684E-002 -0.485363696987546 1.51649185622193
0.140174092812910 -0.847688746874694 -7.330899434031210E-002
-3.46023010991670 0.812080152445482 -4.40128156583423
-0.560933677049801 1.81962093732665 0.790079321477372
0.317822122744169 0.101640579287749 -0.623570009021084
-0.864031978526851 8.832792167309157E-002 -0.100663817078336
0.159492624204579 -0.387426666968929 -0.463671257133223
6.258731731245215E-002 -0.112466211285681 -0.144860857819202
0.365952564324320 0.583551718089317 0.343120934015478
7.868285430212310E-002 0.795871175494405 -2.13075946811524
0.339911124271437 -1.20913472638629 0.958531353779056
0.904433298430863 -1.20880422159491 -0.588592437054645
-0.443139940177384 1.29513389652329 -0.602421139359528
-1.09005083473058 -0.793832046293585 0.927991343406496
0.223031058866925 0.472452220726033 -0.541048435705396
1.45597010162446 7.022066369771858E-002 -1.48010651273843
-0.623036963189494 0.256362586425129 -0.747390461723171
-0.907116585112337 -6.411966189768130E-002 0.652327754295802
-1.20264907442218 2.646914790057519E-002 -0.610220429338824
-0.191185026388142 -0.888773390516085 -1.50288234863201
-0.258521663181175 -2.23566957728030 -0.940133033106105
0.894213985080157 -1.08107890783617 0.546201518857140
0.678207339170478 -0.556195194217134 0.892421522225300
-1.29295461008959 -0.361400353989753 1.59672639291610
-1.62816047275666 0.456482777768993 0.546348223529427
-0.471759233357229 1.98079558721703 -0.996592979756788
0.680533563137062 -1.93628919209450 1.58099250510384
-0.184390684038995 -2.07108660266008 -1.51969451101133
0.409245769365958 -0.165802938157489 -0.360067766880564
0.620024635378124 1.08688764720218 -0.402270680038266
-1.36991954312313 -0.133021986924424 -1.91864141690365
1.66777262718381 -0.125936661045470 7.006793851041644E-002
-0.280088348835122 0.648256772141998 0.763360773193213
-1.78831074769223 -1.79112488352156 1.99751684981383
-0.278361169031853 1.06190948173993 -0.580859262529635
0.453750231328971 -1.78038996775868 -0.439413413729474
0.684393447249035 1.19365974690530 0.248279874532179
-0.939225183284579 0.300511007075007 1.72775940790220
1.37095596940071 -0.766259984849705 2.63531299176243
0.322082822140837 1.131570892065786E-003 -0.253751429518336
1.12863692031229 -0.574797774905337 1.46699111060420
-0.239451774524417 -0.232128490142260 0.982232162872209
2.030182568836920E-002 0.706887606750084 -0.412199369921289
-0.260731070700212 -0.295446612968556 1.00081240897299
-0.906208006478959 1.58118080968785 1.04544541280746
0.706934781840651 1.848306869193839E-002 -4.878071967656769E-002
1.80599872408356 1.10739834140030 0.869438781930144
-0.630054661290792 7.896294055717817E-002 -0.300964284441015
0.105237866001216 -1.050144086542008E-002 2.598783266104133E-002
1.33637793764161 -4.511221314058399E-002 -1.05267799410331
-2.15198536662997 1.89935000189295 -0.863058003670674
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
14.2226027836416 -11.9079755054993 -10.2627820436340
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
7.33614883380907 -11.7826710101176 -16.3672777392707
**************************************************
Configuration num. 121
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.144394486843048
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.71340919776860 0.128081537916134 5.270046795984861E-002
-2.728726634298164E-013 9.86151318775172 0.161420070957287
-2.687848179444641E-014 5.335083813637596E-014 14.1487516058950
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.62223918003009 1.90682249471590 13.6878085314173
3.59623476554107 0.885013170130391 5.32882018146357
1.13647608776398 4.03257459921719 1.79655390600880
3.50780614287474 3.42445817665216 3.83033047740116
1.02167174823763 1.58511520380588 6.92019214024187
4.26309615569696 1.64627256887440 12.2310185440474
0.975429539132432 3.98896940091145 8.91508648952184
3.45447628678999 3.99413622018528 10.8357898224076
0.996354045879247 6.62362265703673 0.160212262484420
4.00510555139413 5.79410950361088 5.40071477201878
0.529789780655682 8.82823436810939 2.17023830695573
3.21766515226696 8.22450082150534 3.66878949549837
1.68566940190647 6.58361815573515 7.27088543151303
3.39543071331163 6.43202323726762 12.5615498999393
0.668175234615071 9.03764195889677 9.00666154376713
3.23106470564776 9.83152132691949 10.2186151404424
6.24344493639884 1.61143699050469 0.140963815586329
8.30549978881379 1.36944571918521 5.35054905139954
5.67871567296972 4.25156300958112 1.82781068401792
8.18366452650115 3.13403940473011 2.78080054276454
5.97981043607264 1.90896155483145 7.26468135430806
8.66954363202777 1.39352812903070 12.3412939314293
5.55637102692624 4.62030985652949 8.85933131911308
7.32522376126242 3.78306134063554 11.3664104449624
5.75993465478547 6.85463296527883 14.2504721698456
9.01727210887925 6.02908085638694 5.65748888027334
5.57461840107842 9.13871356479205 2.18630188989215
7.86649905168177 8.38800413811637 4.04951309086827
6.35955547405977 6.47976254763548 6.76584058829134
8.30654061229907 6.18567635989208 12.6453041374953
5.76884811235822 9.35570579399613 9.09721146612915
8.11946797681699 8.63351628297683 10.8291091652118
0.708179447403239 0.548483437411888 2.15980113511096
3.30152329195128 1.86113417634699 4.02873372697267
1.18851569109134 3.19939830155439 0.477107388866511
3.27579653934825 4.30844144032212 5.18415443289555
4.94225196127203 3.77553263138626 3.15722265739825
2.55704380799103 3.98368089954292 2.64569012027029
2.47491482510699 1.06061009354565 6.42325412515812
8.015277433669248E-002 1.46201659049233 5.62474570357905
0.405040926083854 0.520130148015682 7.95833363669681
4.50329530184833 2.75552622687524 11.0486322191027
1.24930629383269 2.99313685021166 7.57946672022375
3.27710924555879 4.91391512986468 12.1635638187400
4.26360496760895 4.95464498627366 9.77086062177130
1.98140096933718 3.53806947346579 10.1583149302171
3.06085754871137 2.38980300778467 13.0197644558843
0.604810213960731 1.53612534376826 12.5642237191977
0.832368931249660 5.59695654668664 1.39839329931290
3.88093338651879 6.74298624208782 3.98591333802649
0.437709153375559 8.11546160975381 0.755343770387800
3.36795809211063 9.19659314631656 4.96633328840310
3.96307217651476 8.91323846061752 2.34191989097664
1.69919781740852 8.23392986957427 3.17218135301003
3.21225957796925 6.48280354061173 6.68545146425312
0.735998106603713 6.61929274782746 6.00512008316917
1.36851227319476 5.51784714797741 8.42328926122119
3.01725645859353 7.51209283467505 11.3028651740681
1.50304509445751 7.97571804480585 8.19599956894590
3.70939170027426 0.179996562654725 11.6264581198221
4.20369339908861 8.90551891312797 9.29842265560228
1.62463289361557 9.38582918139997 10.3221155264070
2.46778331191617 6.81560356123581 13.8055425606918
8.414075961421144E-002 6.14569795227552 13.1354814926053
5.92402093969062 0.778724585620061 1.54904536362290
7.63601952965267 2.20621929611081 4.01325561733837
5.65117767222911 3.16942885732967 0.625763615888215
9.23592681647816 4.56609601072626 5.26536181946993
8.581794412871513E-003 3.54687266785254 2.87935204676094
7.22641173380314 4.40762421863685 2.42486027708365
7.45201017147195 1.98978207301712 6.61069373883152
5.04747068960458 1.20780853841012 6.04785735205386
5.90952001978876 1.05046645064138 8.62074553123386
8.00866011578641 2.36178010831326 11.2653256594611
5.35770470354216 3.36959296360066 7.73642557054497
8.46307752445949 4.67945915979576 12.0457769962609
9.12135633431414 4.04276870608836 9.41976916288309
6.73864979743119 4.34853132853878 9.92905098161913
7.84676720128805 1.66996127976627 13.8185624128749
5.51936846910408 1.12128473367747 13.0012879629380
5.21418968435522 5.70805830560478 1.12172457497292
8.19174121112098 6.93132387941851 4.60716894427176
5.99471185615154 8.24031800667552 0.817160216316181
8.21017416466607 9.60278729391935 5.16561491641981
8.78225115452180 8.53656159026283 2.76716606247680
6.26978484102381 8.77046214552201 3.55479325997025
7.90572954310648 5.88902808245702 6.82971653211906
5.47344520391430 5.59704998147715 5.76613717783948
5.95055218685846 6.04459879453076 8.24774620727430
8.03500327155729 7.16850038917819 11.4150198471906
6.12177604997091 7.96100838884233 6.28031318258805
8.44222799611656 9.62582400217769 12.1526053895094
8.92230756011701 8.61406734836329 9.42124175790594
6.55831943298003 9.12056751515548 10.5047450573696
7.28410683236335 6.41856866245876 13.8465390120776
4.88011916594247 6.84732371402037 12.9453927748497
6.51251279695224 8.46705682682411 8.32580486589934
6.59747810757518 8.81889023982631 6.23656019948588
8.38472152260796 2.04648050168273 1.68537625536749
9.68272867397039 4.47827531012757 4.41678676328068
3.27979769027033 1.22122937971237 9.33239390929730
2.07772805683041 7.40524895988196 11.0838835974066
9.63928347231743 1.24695559748158 2.13740366949810
2.07496996488699 0.695525372583621 0.297875476342682
6.34563846620665 3.88676116103202 12.3857401664461
8.20006694323896 4.31777197660155 9.21163698091573
==================================================
Total energy (eV)
--------------------------------------------------
-777.696264705086
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.75692918223569 -5.278583256457850E-002 2.16911155294545
0.261503523320068 -1.10707553397192 -0.604891012979389
1.40379382615979 1.83424298719451 2.01333473297180
-0.246647623627523 1.41170844231840 -1.36382535802813
1.10167963422229 -1.44904006444083 -5.458471116387582E-002
-3.01757448479105 -1.44144857465602 -2.06901134444933
-0.645622300782699 -6.543964527240009E-002 -0.793251992982492
-0.833268412883605 0.477274810681587 -1.44258571849982
-1.50733015492450 2.13383596191202 2.72338403183951
-4.79045701263183 1.02583749214168 -1.58209087473663
0.415842277513306 -0.990855534300802 1.52651674863875
0.825588179900002 0.509989895691413 -0.657978179776743
1.49588349332099 1.85397062430493 2.01302234244161
-0.271912970858885 3.02924085570295 -1.70828816102039
1.44183534546218 1.47740736892188 -0.244876177703259
-1.10563729303550 -0.508059141041493 1.22667231429839
1.82817984137749 2.39324358462330 3.71553875955032
-3.53637824616998 0.112953771704894 -2.38564205731465
0.799947152760499 1.71187653574279 -1.06506598075321
-0.292740507981398 -1.51747230680574 -0.717342674237643
-1.74004877647740 0.910338962561746 -1.10409685511051
0.318392970162252 -1.92853771209531 2.25711078968415
-0.630024274555507 -0.773185017344245 -0.156735238946490
-0.549995877940221 1.31115973147877 -0.418553419257494
1.72484971199758 -1.48153121710265 1.15021630445873
-0.736345463900199 2.84437233410346 1.83370661543924
-0.930262902305594 -0.937094907453476 -2.97182902458981
-1.27731576018813 2.29395258265425 -2.761829929897458E-002
2.37942975663715 -1.05991329569283 0.595327587544147
0.216501688054408 -1.03786040816602 -0.110974322037289
-0.347640689163523 -1.51262480841217 2.25715116234986
-2.95137206527025 2.05775902627473 1.23700229355588
0.340683700576492 0.839328599296431 7.127788572041558E-003
0.400092831541798 -1.01534565968845 0.887021686805055
-0.216099092577421 -1.75109755659402 -1.87067796068757
0.522910761652967 0.441231631673682 -0.208504983786061
-0.154404300052088 -0.160952690165222 0.780298925841796
-1.78618628255205 -4.311638400293689E-002 -0.898700161088534
-0.708409963208135 0.429976705779259 1.08427356024652
2.18294264072235 1.20344567123740 -0.360243087724921
-0.260675568426086 -0.363729564822399 0.767686975211413
0.151968084279117 -0.352750370520849 7.576448250216471E-002
-0.271173963477637 2.11566897908060 1.65728920324974
-0.513899167420821 -1.57855563989914 -0.439681089862832
-1.00104560033439 -0.678361720602142 -0.169042197180539
0.583097498257143 0.551103593467054 0.156321167660542
-0.328836403985123 -3.933392279330383E-002 0.446604881211282
-3.61169349996417 -0.386016844253851 -1.81971185926385
0.300856398912288 -0.859499235133709 0.636501831558369
-0.651039525782240 -0.309583136308183 1.41495226866338
1.42584424720267 -1.39432419122834 -2.03858604533351
0.808665422670846 0.613083362490716 0.260173637534333
0.432718808528020 -0.231270853476294 0.841771413793702
-1.20977526931261 -0.666684869608218 -0.329770851071966
1.882938991917352E-002 -0.195838595449937 -0.331328096496054
-1.78964890217397 -0.135309870927495 -1.11628662904200
-0.265158633096247 -1.68313472369220 0.382482246242931
0.147381699415623 -1.95094352370035 1.12513651677867
0.763992658696066 -1.66110324569916 -2.03566370806108
0.264931612838977 1.46611888260964 -0.564388402320024
0.621906149172866 -1.905963374774988E-003 -0.365674988193255
-0.667908681321970 0.142641954332081 -0.884988490938659
1.05901726193154 -8.821146078794598E-002 0.416281342958244
0.486109913244869 0.545280236301080 -0.898942745832050
0.576328728809385 0.982469743084730 -1.22691368834863
1.34680948405606 -0.438217786081114 1.44385765807330
0.778888240831548 -2.09734511952330 -1.12978677385001
0.493714375460201 -2.87867000242026 -0.658557232733492
0.156752026292205 0.260286968423172 3.100619428765635E-003
0.248725874595911 -0.416962288868386 -0.406299434806895
0.158461419343036 -0.613835707743384 0.226387158462911
0.123301380718170 0.171375718703061 0.295966939099722
0.281844831400790 0.807981960969974 -0.500261836072975
0.342336245221925 -1.96001603031127 -1.02228799948852
0.678986773238743 0.931057887388097 0.684056234551854
-3.343484858104385E-002 0.905313397270116 2.610277701625655E-002
2.17274228627193 -0.389226651289879 -0.186959091760099
0.813838788351367 -0.894460170721698 0.441856366303008
-3.546215405694256E-002 -0.410112891244916 -0.767121057024306
0.132820852175338 -0.536409052638476 -0.375844434420443
-9.660185103293101E-003 -1.55565005001663 1.33093618296723
-0.228767237527448 0.205331528661276 -0.646296094209225
-0.371354399481753 1.80387536500191 1.77391518856582
-0.827234077007359 -0.185689107253692 0.258931440141204
-0.484379261608734 0.343971886566434 -2.829401364860183E-002
2.48082543556121 -1.26003046366400 1.60334194572378
-0.145301701673609 0.824248311915999 0.537992926387439
2.85533900499262 -0.979804833600316 -0.137334137348219
-0.848631182161376 0.550672767327326 0.351670542085089
0.187664602507324 -0.643545937783131 -0.242572546518351
-0.224001176168237 1.61306487715201 -0.697151008422644
1.15665799707088 1.07238967339365 -1.08740694370680
-0.225665111234719 1.183165751357623E-003 1.00973556766434
0.940253528107553 -0.140420166653848 0.460560095382477
-9.160581734037319E-002 -0.363213036218111 -0.177240964619642
0.284728968022504 0.345885439752117 -0.950474986340156
0.493576611031581 -0.522533820429196 -1.30574716744167
-8.346146268872982E-002 -0.743608375603684 0.275096482693858
-0.441974282205674 1.15283072997487 0.661495108748137
0.649522641844737 -0.866667437445658 -0.898897080414241
-0.250875733436571 0.694483020213781 -0.153708421844103
-0.121988397707098 0.217508044886473 -0.270692952603286
-0.396082351823423 0.161006029909891 -0.211213233105940
-0.392988203995597 0.501620830629364 -0.238624004144618
-1.26078888158022 -0.257422030007192 0.470549376788791
0.503907068962191 0.257382200151886 -0.391810413340401
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
24.9334407451123 -8.80205682305586 -1.59529152111692
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
9.67926566499805 -7.35449702068222 -2.45113720731861
**************************************************
Configuration num. 122
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.144394486843048
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.71670473643393 0.147967846771643 4.589634392037391E-002
-2.708319864019128E-013 9.85981423269139 0.160255239867685
-2.708098736466991E-014 5.760288020339581E-014 14.1514015329425
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.65736901683371 1.91544016000293 13.7398152274306
3.54947477594527 0.827465604547463 5.32136653740886
1.26358721114508 4.12173284633532 1.82014034084770
3.51951789947585 3.36579727569712 3.76515773949111
0.963944079914031 1.60126303470395 6.99964137840268
4.21751914847881 1.68242889797744 12.2344147284858
0.970656833386070 4.00615091161089 8.89605611904959
3.42034966822639 3.96303635638362 10.7819633308852
0.913669331356856 6.69192804535138 0.197183948430489
3.88658375617467 5.76138031173809 5.39216143974229
0.501872987941698 8.78436336150135 2.27247076919160
3.23343223312238 8.21820456709623 3.72104265780695
1.64168637470484 6.58202164958280 7.31136892677897
3.37459229092631 6.44653501882678 12.4851907545574
0.764830483274748 9.02517853854668 9.03704521506741
3.16587097277156 9.81928567679681 10.3162219304976
6.25923720328484 1.69546635552573 0.192120071695344
8.25483236518985 1.37155052930639 5.32002057240292
5.70061596253423 4.26607651939792 1.82043092422478
8.25067660987209 3.12396197881236 2.69505453228783
5.96051708011798 2.00380298983456 7.18589593461465
8.63536465598067 1.40104425328648 12.3896386863410
5.48946759369737 4.59546857601145 8.87276350653161
7.29549041260406 3.82008719664898 11.3357818701263
5.88250959909528 6.76890367931073 0.154725074566324
8.98727937495792 6.04704585671703 5.69105195341635
5.57680847454785 9.09661487853728 2.14256443262961
7.80782137394784 8.38432927486902 4.11357108709967
6.45505650547837 6.49362805062241 6.71269242236320
8.32299956820011 6.19216180543225 12.5501521287522
5.80807758781123 9.33497534733663 9.11194511844617
8.05144162863203 8.69852524772141 10.8713362528411
0.642214243393355 0.621093645994407 2.17626014942307
3.20335170927260 1.74258558132033 4.03089635222091
1.17647362343442 3.16196472921596 0.358606294696783
3.18207957413300 4.29866607219148 5.11623239125356
4.93841044017591 3.82972986433900 3.21063157112146
2.60362924598299 3.77991883580405 2.52832452097273
2.41374877185202 1.17659684726174 6.47359276539987
0.132949585784290 1.57897411337670 5.50930486877299
0.289875933784430 0.564059519579698 8.02538950158018
4.52707928121388 2.80832855995131 11.0555275312379
1.15240581758055 3.13024184242864 7.56128262195025
3.29178572287912 4.86981297420909 12.1086888073341
4.14670175888834 4.90695476779485 9.71354688651422
2.06621001033438 3.55659621253100 10.0341357042747
3.07952826245684 2.34383463468920 13.1019047306500
0.513545193900150 1.40432119481888 12.5438751406674
0.892456421907452 5.62562005775696 1.35652331730259
3.86223505774577 6.74234004450490 4.00876115870618
0.501927792079368 8.13098707594694 0.822645720925295
3.42105657263234 9.23100229745275 4.93731133168998
4.01383588271163 8.95276961113925 2.44536077336682
1.64888791676120 8.31207936415868 3.34331154672411
3.10026833932703 6.42590577954663 6.60793957042424
0.670140075339686 6.66925310060036 5.99005087421302
1.32197574405896 5.47103796407662 8.35810862004777
2.96142550993281 7.46717361075878 11.3873394386273
1.52961141179729 7.90751909369452 8.14829857383430
3.73154704731897 0.285358508022027 11.5986968220316
4.22800245806380 9.02383719120405 9.25645368914019
1.56607298763499 9.38225952994309 10.4210656355814
2.44896819282262 6.84651564747120 13.7733437934448
0.120671573834067 6.18881659201178 13.0414069908264
5.90677750082397 0.732153357269174 1.44755897339137
7.68498735622852 2.20628727295330 3.99686324403695
5.58698105303162 3.09708454552360 0.654060947663425
9.21501193620148 4.52537595260842 5.15320686763205
8.029615521808402E-002 3.52683595398485 2.79665881828956
7.22580922056278 4.38570966096903 2.45509302457083
7.52099123717228 2.00228369187091 6.60300636617369
5.04452463710310 1.16035231145886 6.07548767021833
5.85852242107992 1.13963696731854 8.59626921757749
7.95343841564562 2.29532397342860 11.1368130512921
5.39958145658028 3.39576536367239 7.79101412996828
8.50441697515701 4.66289136878570 12.0111601083255
9.17464277697418 4.02243384865456 9.30801208244642
6.75826566033099 4.37879191816367 9.87888336543229
7.81214640177536 1.87942875900618 13.7913575080423
5.50146223663613 1.04341954925232 13.0487729674711
5.23820861278762 5.66149678101199 1.20770272056850
8.06895034704870 6.90171316856448 4.61491598290522
5.93955429741416 8.10326237295737 0.935068655086972
8.18830502736462 9.61606888766442 5.16430649619035
8.74934619348276 8.62422499889785 2.88027777931188
6.30704505731827 8.68511887709667 3.51297344482732
7.95792584465414 5.98130225544831 6.90467868326700
5.50430412215161 5.45739364775690 5.75604331512126
5.87577777703224 6.03338465507590 8.19468105797996
7.99968127579388 7.14388808023882 11.3300157047126
6.01979263143582 8.04464247495988 6.16726288857483
8.50511011322644 9.77692238279894 11.9312041447250
9.00817008744028 8.61383031027342 9.59998742895762
6.58973596661427 9.18397699428738 10.5292977809548
7.35780594086136 6.42238210232255 13.8752845843896
4.99687725385925 6.84342286693608 12.9365246020261
6.57447977968361 8.37413301630874 8.24729251664829
6.81037393379983 8.59108382074703 6.39812823939862
8.32918749545260 2.30379333166432 1.54026161011128
9.70312762784410 4.12620057563091 4.43349042505473
2.92462124118206 1.24395834613951 9.26922347730753
2.14548989852781 7.94748878269618 11.4853655005046
9.57359900044730 1.28355191184896 2.35018952409588
2.01948656276385 0.647964868619765 0.187007408401358
6.06482836801061 3.78397291670452 12.1743568827424
8.37261628014248 4.53609106181986 8.79763400483100
==================================================
Total energy (eV)
--------------------------------------------------
-776.932969159545
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.836163605362095 -3.30457582745440 -2.02375319928436
0.165807487587385 1.97851310524431 2.86129222166730
-2.34991812796309 -2.10226218392814 -3.02877853216683
-0.599052766125196 -0.785000570097125 1.58045941853256
-7.002381849125612E-002 1.35385786369288 -2.50162813803873
1.86647072717646 -1.08049148958536 -0.457749008081749
1.44698100173145 -0.493439097280973 -0.679893496795647
0.140872216910636 0.842479452874465 -0.321457073864100
1.82984586473965 1.13626895018678 -1.96340809120606
2.07430654339940 -0.396846866449281 -1.00599264810431
0.287013918650449 2.91581164936198 2.00972536731232
0.122845213060017 0.797021035336693 -1.71873090717304
0.841250406583097 -1.695845908458985E-002 -1.90112131234084
2.56187072083898 -0.423679564384887 3.41352755632646
-2.50898774657621 0.774262025919895 -0.462716771816268
0.271749139936529 1.27743151359902 -3.41580060378688
5.953015502132997E-002 -0.515647989716354 -0.521877552113173
1.54304990296255 0.728622502448879 -1.56908102892121
0.711821175708521 -1.02387366009949 1.03153791074275
-1.20851075828396 0.348713001856821 1.99252498935068
-0.435991028953523 -1.84106611022466 0.934024081285092
-0.849807047148327 1.17295155967246 -1.09950706029049
1.04575061579052 1.59939043059747 1.612589758327621E-003
-0.182895159720346 -1.87172390168129 -1.17673972003124
-2.28474831056562 -1.49365981896700 -0.946117750349507
1.37713144654087 -1.18078418322057 -2.37152995378917
6.717305728032774E-002 4.803856393984249E-002 -0.420304141277631
-1.35526932398308 2.20400506476383 -7.327217274740361E-002
-4.35897451980094 -1.43335749243833 0.216986514984128
0.436995510355973 -0.977404415943745 1.34112201065912
0.705488108254624 1.52718580572671 -0.225756379400682
-0.180871895942179 -0.400190777768114 5.732238796953785E-002
1.27700489663855 -2.23426044482675 -0.615550231174313
1.11936452185330 2.52351375097022 -0.498957951049713
-1.07613208352487 3.55939629549814 3.44100203208142
0.288881827489412 -0.587539984209760 -1.19667902381131
0.829240577126028 -0.206606116874296 -0.572848161238091
1.232327002443111E-002 0.639054236885315 -0.467317243911796
1.87157222582115 -1.02508770763651 -0.315311828929288
-0.452280025589714 -0.186199992152961 1.38976715784541
0.806998536907185 -1.83811519376927 1.20197466746540
-0.520314789610986 -1.65944503559202 0.583215135028609
0.172437861221550 -1.87120267332148 -0.793960731799566
-0.563918161657578 0.641965819697987 0.564954558405863
0.626095353253214 0.473825086953843 -1.20276067215853
-1.58462121283619 -0.445976430537008 0.349207861887624
-0.173978130461579 0.848325357660754 -3.342413582098450E-002
1.21121896346316 1.36313573734673 1.49347207353823
0.198003219215840 -1.58762290568435 2.00559650673965
-0.770826310423142 -0.460204986486914 1.07426171788728
0.267489924590334 -0.345713092999474 -1.13987090663838
0.352947172659971 -1.48766818476708 1.13533295519082
-1.28622372846082 -0.621226550996162 0.504062333305031
-0.123363543688210 -1.06580603087578 -0.654493008019544
-9.422487744976298E-003 0.516007029694284 0.850326619502337
-0.956575187227668 -0.258840957159289 0.197962033774982
-7.963541719797346E-002 -0.214340544151720 0.914196324920026
0.407121129573770 0.827917254382528 -2.66229618300070
-0.238093113793607 2.71913526733987 0.942064325448459
-0.367203876247339 -0.528169673003412 4.090521805612600E-002
-1.40696941359832 -0.253392967260491 1.27774007627615
0.543275411431542 -0.665094120104279 -0.509530422664838
-0.146729122905306 -0.481419400738718 0.603148139925688
0.244012955860058 1.14638302573418 0.557306307906489
0.848465181323625 -2.330588238327162E-002 0.409224177781093
1.14900920623782 0.309409480680856 -0.858163614119856
0.320511187608327 1.02175783316234 0.364334350192090
-1.00598357876319 1.50650558218660 1.88692759022056
4.436586710992842E-002 0.352632861544623 1.757785074126358E-002
0.435189850540551 -0.395014582552582 -0.741013736073933
-1.95633743024931 -1.751532701291644E-002 1.04976640643876
-0.904741738288442 0.607995291482484 -0.813259882187545
0.735469096869826 -1.83080323491753 -0.642022135640378
-1.044781450423733E-002 0.310707023491080 1.36074610624031
-8.990105556296712E-002 0.451157291245576 -0.845764234255359
-1.03138501670848 0.573102825007470 0.164879583617717
-3.92248303638906 1.52552437873586 -0.346434415660730
5.933548881740068E-003 -0.346669773867787 0.469061688391099
0.132896309946214 -1.09759499494955 -0.468007411881608
-0.599068550054493 1.46948612513584 -9.202945122090631E-002
-5.267260125122113E-002 0.299865951777574 -0.433859554379647
0.435968043353038 -0.630304259834569 0.458033317101515
0.413997468059071 1.93967715101254 0.687387313649140
-0.724128244969721 -0.341012273422383 0.859723290905734
0.777333406633196 -0.233745544844598 -1.38110580310854
0.807381131352874 -0.275421633401333 0.628751508829657
0.766879808065077 -3.436132483142704E-002 1.14679316771407
-0.617194743182611 1.48542013116626 -0.304145269604386
-0.250463690483987 0.592017221561606 -0.339964471843397
-0.357450412580924 0.387210382806995 0.170479830182489
1.60977289802872 -1.48657859892505 0.779896009935056
0.727208609374710 -0.304376759215865 1.94173602621862
1.76944963417945 0.261601647952940 -1.49331747782626
-1.78076219973098 0.122033766110456 -0.516026082002170
2.23397680318978 -0.999335500405090 -1.30657936150629
-1.89131396839081 -0.808262140420233 -0.373375216109506
-0.465757185109674 0.803757463713438 0.335712121704064
-0.618233270270922 0.546105539270925 -0.123957925917852
-6.804311046201880E-002 -0.688762518498751 -0.513201537752379
0.793239472561407 2.699721775015549E-002 -0.675311309757947
0.402884994032804 -0.810941564224447 0.881019073185346
-1.17614523440367 0.398471420437188 9.940005124243578E-002
-1.06756451772165 0.218430448244572 -3.175575456068265E-002
-5.566227471051035E-002 -0.226977119263140 0.469972019951859
0.748650188895271 0.342028258960722 0.278983353917852
2.69280266245341 -1.62045934302874 1.81284081227129
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
9.90672472584151 -7.98904359122204 -9.34385065344659
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
5.03547946692899 -2.00124024376071 -12.7550678586621
**************************************************
Configuration num. 123
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.144394486843048
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.72102755016147 0.177058870911054 4.205706549591751E-002
-2.573608004714792E-013 9.85256881194170 0.166101860254352
-2.738930207345815E-014 5.950006542462357E-014 14.1604909675381
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.64050371971230 1.77700453042569 13.7970603677106
3.65097329327454 0.843535268923909 5.40791206429017
1.20470235082903 4.03787688794485 1.75032245439011
3.46004725993989 3.31808105116413 3.70924286236828
0.978933779494220 1.55794313572091 6.91635134210107
4.22553380216745 1.64203980249761 12.1946392644268
0.985367614227791 4.04888372863149 8.87084677135709
3.37693605446608 3.96863785233870 10.7945885658816
0.975350521667249 6.76487351926179 0.118714653828378
3.92166541917601 5.70248028424796 5.37159227226922
0.494794481566075 8.83686510053966 2.33614046908367
3.22521061732315 8.16166235163774 3.69101059587509
1.62568218474041 6.61490588422673 7.22239261261581
3.42479490641520 6.52153374791907 12.5672844739094
0.687389879517606 9.00653611230390 9.03215720064081
3.13051676638068 9.89101328873794 10.2146393055754
6.26142902680191 1.74658139927022 0.173244618502853
8.29672762725901 1.38694211988231 5.18925495832058
5.68814738621925 4.17898735660975 1.80002252475100
8.21754898279834 3.21204873852697 2.77185416284654
5.96908615772578 1.96430805890350 7.26226481279701
8.62676505799604 1.41057496282252 12.3974930025068
5.45741870778998 4.65698114449671 8.88672172772294
7.26014293264659 3.74087873913858 11.2825194089840
5.87971988164477 6.66792053877886 0.142898415153295
8.93757926414961 6.04539938424814 5.64270111396141
5.55220590470892 9.07078234171619 2.08058778475837
7.78931912123021 8.47286695275384 4.12819263862881
6.39165445657006 6.49809675152151 6.78193857830147
8.41069711107604 6.20202287474993 12.5480236738141
5.85745804610458 9.40069825098377 9.20970295855111
8.01148523269878 8.70463855956172 10.8924501191969
0.465964449951254 0.507209250318714 2.15122617708417
3.09552421073997 1.80640059173553 4.11384147083102
1.15797375401567 3.09951366818667 0.485180257942133
3.11836336523485 4.34171398343009 4.91373297445631
4.90324057541219 3.80160791531914 3.18770841732376
2.58089380032830 3.70249486753699 2.37813909883556
2.51484499667288 1.28070430547176 6.53160929180485
0.164814465205049 1.55551277262078 5.48729820558371
0.343567123978331 0.583748410308917 8.11037984144022
4.42768675793745 2.70273999674039 10.9462184015832
1.09537681725870 3.05628955339018 7.62140914097644
3.10831833722578 4.93217493278516 12.1634558501287
4.01418788315383 4.85858561655595 9.51313229273413
1.99294501519984 3.52126291973679 10.0636808199295
3.03815293577403 2.35275921927938 13.0628506724546
0.479601871324775 1.43505301895796 12.7192663619401
0.974744682620807 5.59927305497165 1.39194749852866
3.83462619514308 6.71501068255259 4.11833232852784
0.515267688601947 8.12887646056184 0.877209730675599
3.56219647602654 9.19585720492860 5.00307953152357
3.96408450530461 8.98973148044604 2.51467323195499
1.55967448876631 8.28171310227110 3.43369347990152
3.03950908497444 6.36902968014968 6.62403421923795
0.547408652486420 6.66914800585548 5.97716915077345
1.38515559394781 5.42438385203095 8.36022704489902
2.84189726049479 7.45432431932936 11.3913084343237
1.47949497263523 8.00177723341919 8.06540988569717
3.70691126458572 0.183921970687547 11.5548761767960
4.26702186109806 9.01576711738658 9.43773304067965
1.59970605962956 9.37674039824945 10.3647812694128
2.48974848640774 6.84132342750243 13.8266042665937
0.134383546791298 6.32832317053254 13.0489631967610
6.05258208356253 0.716892736037926 1.43592365387338
7.84422978594396 2.31360222970296 4.01803421821038
5.54722853515308 3.09100280245700 0.641796247145003
9.14756602473167 4.52344008584415 5.12931521591744
6.577235343667773E-002 3.52481790055862 2.88956590897502
7.15980806788212 4.36807504455053 2.50037230612510
7.48759925023099 2.03435103973676 6.54541006641973
5.09788477231052 1.23866344875096 6.11314985243675
5.94442395813312 1.05994022553170 8.59390049983577
7.99265163741852 2.30568627849801 11.2501257413503
5.50916868934095 3.48548276730729 7.70398731131040
8.42750459394527 4.66636676644736 11.9975901640676
9.20898503422177 4.06977257532468 9.44512535719254
6.71969978922589 4.33329399700720 9.86985006237653
7.82488195266899 1.92036057863378 13.7870362308879
5.50191047781079 1.15251743645348 13.0373251488611
5.24586570102086 5.65692876413189 1.23691208209565
8.05604390916626 6.95971917993089 4.62041100691751
5.97235319384406 8.12708265754129 0.939471477877861
8.17655842607141 9.66215224044741 5.20165763318979
8.73961297391411 8.58452485522395 2.84937199618538
6.35035319681762 8.73778664619790 3.46302393964999
7.93866860040232 6.08670089576831 7.00658257028478
5.44402193527821 5.52981176552408 5.82035906293332
5.78280324213335 6.22084594518716 8.24805349536280
7.95125539643374 7.18504533136125 11.3860107895416
6.09422432392631 7.97296313593518 6.17280798616889
8.54265088998798 9.75161133373624 11.9786936527035
9.03486716826864 8.62619121132439 9.70728137127390
6.56810695189817 9.26643778570029 10.6653478038855
7.45994423146672 6.39698920170735 13.8331689036155
4.93439572363780 6.82809722121029 12.9285277486197
6.74618082549534 8.51198688188812 8.35442483321617
6.57113728995215 8.81297756743728 6.60601076934324
8.23117036617882 2.28226186352271 1.68920721320542
3.233588268066646E-002 4.12250435691971 4.26111117412348
3.03618425940891 1.29402854911151 9.42765066840693
2.35169462332103 8.01552314479912 11.9636444059447
9.34155804289989 1.02852449437910 1.77600261268964
2.17089426348655 0.654824159193790 0.505416632594134
6.32020779476392 3.86388417918656 12.4530003220348
8.51227315206213 4.14756106262404 8.83821933336147
==================================================
Total energy (eV)
--------------------------------------------------
-777.515295886860
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.21090982783296 0.850528351629651 0.511021180736362
-1.71269376944630 0.913449438438839 -1.429503894653908E-002
-1.91887453992033 0.591483579488823 0.162820225392144
-1.13159126992422 0.749774823448128 -1.14590914777043
-0.281419744762082 1.26496162822718 0.721866203621607
-1.60416875415844 -1.79929359542120 -0.706052366766217
0.402668507837381 -3.62935886811539 1.16092688988374
-1.05837599817367 1.74335571047649 -0.618771314891136
0.450598428194645 -0.894485238923492 4.48290696091131
-1.48210923540744 0.106947139700955 0.915876896284218
-0.770992941624709 -4.65944613520200 0.693615611151284
-1.03368235563261 2.04436322054616 2.07476943295749
-1.90909719619275 -0.397775434890182 1.53147361767360
-1.00157003774284 -2.36339873831813 -1.05726281299208
-7.958212706985389E-002 1.39078447332811 0.657498541880079
0.491999245384462 -0.685722859871862 0.294689386413707
1.30529839257895 -2.01138886226569 -0.111396513562116
1.04947853012068 1.84280027154430 3.94008494859849
-0.324588012619520 1.39985479146076 2.31781231141757
1.51779345676489 -0.150904091416972 2.138768003131581E-002
1.79063610826392 1.53885628720126 -0.786129536473051
0.324492802121494 -0.708612371887654 0.976237092460065
1.57113610739003 1.65644959586078 -2.27131570307458
0.731013086708807 1.18532533018513 1.32453691245130
1.09504467373332 1.85943185096668 -0.772329694743054
-1.37451644674243 -0.655725157238941 0.233531988189028
0.190657320947968 2.00283633054655 2.49540384556526
5.103478205593146E-002 -0.227878862637260 -0.606448657727874
-1.03430581946466 -0.707123754351983 0.262806644606503
-1.17418883920805 -1.63342331689440 -0.744298701649731
-0.829401994817187 -2.24720540975797 0.577749872401655
0.721190308885417 -0.116617136223974 1.63602981543786
-0.633524983494552 5.11115542297575 -0.852548093821306
1.83473334551068 -0.545180356918553 0.660420821178453
-0.863796151614065 -1.31164991219074 -1.80514239180072
0.368421514600206 0.405453492162102 1.07814488073545
0.759769098034883 -0.597344272218496 -0.635868266001421
2.06159248300125 -0.211049480397344 1.69491018490193
1.33096700599568 -1.41059848053049 -0.121559625154798
-0.450858716125423 -0.579436714505218 0.745173373202608
0.466022711041488 -0.415733259290903 -1.04793964745696
0.124397805497629 0.360821837226422 0.787676603336274
-0.212805871215719 -1.63717083911826 -1.54188548230334
1.22403243649008 -0.483990694296084 -1.51278631294079
-0.251130919853347 -0.429019379360712 1.83421173271324
-0.420077844319552 7.397115783635315E-003 0.880988968087315
-0.387832624054000 -0.697596679664988 2.126077275260994E-003
0.158391196737592 -3.513878528706062E-002 3.428587875245750E-002
-0.346177360892005 0.735657423236902 -1.13019695552337
-0.672115322642242 1.22376747877609 -1.45362023925896
0.827979122305286 -0.259163886461567 -1.31508199300709
-0.263376720054865 -0.667543542241292 4.664180751464729E-002
0.567481921755524 -0.394780963646601 -1.45845941465810
2.32145891085874 -0.651912166822315 -6.915182054135378E-002
2.57610285595017 -0.478980140850669 -1.47992388306540
1.21943371530791 0.190260094723691 0.869839328305639
0.608887237796855 4.56369120009490 -1.85379390213962
1.08002344906871 -1.14985255246669 -1.20947282209227
5.664843764053900E-002 -0.152119925894322 -0.440873136549879
0.365481979643648 1.63040008595353 1.36009269965537
0.740759485084086 -0.398506177626468 -1.08917594498735
-0.581642492601555 -0.485819108657981 -1.13866694368018
0.976149138070659 0.599449511128104 0.812048509760493
0.588571625587679 0.161822601150573 -1.01416973783433
-0.175908584923132 0.172355774691012 -0.198197156482790
-1.17767530102851 -0.212083125666924 -0.675198220984915
-8.450168546613011E-003 0.891440651591901 -0.197734874445853
0.692264991370491 0.803592591732409 -0.249382376055228
0.302967994553680 0.715386257340336 -1.17341966548327
-6.680713868435790E-003 0.732377601952792 -1.07416444792030
-0.748107765441359 -1.04647162221628 3.982154113396730E-002
-1.57674978987445 -0.485672365921751 -1.29740420609309
0.293841062632031 1.49855765153239 -0.391278471437173
-0.601406260369176 9.560868629381986E-002 -1.46501344472309
-8.283137199706395E-002 -0.275545464340077 0.314204954862319
-1.832375136048488E-003 1.02379612426191 -1.010806710487476E-002
0.990488093187322 -0.121297849164569 2.15237685751082
-0.523915059663744 -0.322630889335019 0.526379394862846
-0.494555786216327 -1.07045322447836 0.101753789979847
-0.165683021247949 0.408450497924539 -0.170137922441583
0.124382377743778 -0.868288012814850 -0.325166787164310
-5.449416375634124E-003 -0.183162666597102 -2.143786955293735E-002
0.203464273080249 -2.89177519699663 -3.04059033974896
-0.645955769656225 -1.16530380132091 -1.962467688854188E-002
0.164014837391442 -3.072916956475484E-002 -0.238806559293685
-1.02251815918554 7.827705413814762E-002 0.169683006908395
1.21889512383934 -0.702972963717577 -1.16994241717467
0.769679882827947 -5.397361684107719E-002 -0.372536937686634
-0.768382794363608 -1.96031805161920 1.54190770959122
-0.342360400241244 -0.311088826873361 7.270621773667757E-002
1.24959012211530 3.04391088989169 1.04041180741818
0.816703078358588 0.486005734009444 1.98470495930182
0.858508080020385 -0.111768489196055 -2.23771115793651
-1.93457282092630 0.370345482889041 -0.823424294361596
-2.44007006220088 -0.214131869272575 1.28774773771029
2.31124311766180 -0.252646118083931 1.57289697813923
-0.777587818696702 0.615780703655549 0.311697380081851
-1.37847860897495 -2.61133024125878 -1.16135634936945
-5.121388213697722E-002 -0.357587096843137 -0.791724885516443
-1.01535979243726 0.395989295268527 1.38566722600251
-4.874044211585894E-002 1.21469521414985 -0.842639044375540
-1.51769711907156 1.95907633519577 0.308094723895793
0.954054359757508 -2.099028061316945E-002 0.538799246440931
-0.496907088541145 0.450432261552885 -0.706146343534196
-0.420030285271424 -0.298986753202596 -0.793087764884922
-1.87382192527801 0.363612915699607 -1.69341715736349
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
21.7980490603781 0.236082015849182 -5.78772821331081
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.56406934047730 -13.4585308366138 0.528476202962722
**************************************************
Configuration num. 124
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.144394486843048
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.73317257853090 0.210938728805169 3.333185387886836E-002
-2.574338522902690E-013 9.85452124620702 0.176537975520869
-2.748541580100866E-014 5.852550569706492E-014 14.1638888718155
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.65201056575720 1.73582674322440 13.8030829431053
3.68852952155443 0.934242020821027 5.46974672191174
1.14836981752013 4.03449670923690 1.74411738435465
3.41591649631611 3.32621905786484 3.62624422918570
1.05462019918546 1.59491399217102 6.82957912406957
4.11309764215814 1.62392603653592 12.1698779065776
1.05035247417846 3.95358364128654 8.81543391390322
3.35737635567335 4.03784920117649 10.8043722644366
1.10767885106697 6.76204359780231 0.194162798390294
3.91519449516846 5.64088552050834 5.35769427502296
0.494652617759201 8.73830238194652 2.35500051343148
3.25454660597292 8.21690378634358 3.81267948628279
1.62483738455530 6.63778930605210 7.22991650353620
3.40336548340665 6.54459905858957 12.5351339578255
0.640733673850494 9.06570276354554 8.97867721014045
3.14714609329222 8.694421894186394E-002 10.0257725492406
6.32268688597618 1.72615196885814 0.106219090783149
8.33068091080123 1.42946213812985 5.29670864474040
5.67328177136717 4.22281355302267 1.82376194233162
8.23708374944248 3.24862947104827 2.76541966373838
5.98857767263205 1.99755782492382 7.22609009912709
8.69467563849178 1.43342846936609 12.4279286244328
5.50797412414397 4.72148166230246 8.81308526251379
7.20456535824565 3.76917244512923 11.3276976396687
5.92966125954644 6.70265444389374 0.141467885356686
8.89827210732534 6.02611533259312 5.71867559453840
5.54957961925825 9.12058994501568 1.98968068399788
7.80622186560254 8.50617133099961 4.08583468175406
6.31175901142353 6.45289837218066 6.88111259224540
8.41501553244261 6.28984018532998 12.5876969254097
5.81832717636255 9.37468402297965 9.32308023999459
8.04213493830378 8.77074735064146 11.0260731169199
0.314641693776917 0.650374595465618 1.99829095099518
3.22929834279812 1.80327831127755 4.13388389201936
1.01226820607292 3.04517187832913 0.547453059019401
3.11307222857571 4.27552810245445 4.83754722260580
4.93337866878229 3.82234982593165 3.17998062718685
2.61162781887507 3.66060634126491 2.25663815125531
2.63201710148819 1.34494913213349 6.58605425699084
0.138687416668322 1.59339319802832 5.56256229156016
0.453227736799007 0.629516242775881 8.03145230096351
4.36756331608615 2.72871320241031 11.0562087023637
1.02609731871484 3.02609320438432 7.51045000607875
3.22230479272534 4.96356924511822 12.1102627927294
3.97751999702475 4.78026778870573 9.50270847095050
1.95408811994417 3.47132868891800 10.1873192382380
2.90689940081000 2.24495097305749 12.9998918616849
0.539683783978478 1.47836030034876 12.7569756690469
1.01164758888782 5.57991920913085 1.27956083117241
3.85679694071977 6.72766593240984 4.04803092952975
0.576438755512050 8.10848673051092 0.897396514831747
3.61347163339390 9.22898272137946 5.06845628801250
3.91777882513114 8.86267482771679 2.40154216834048
1.66168538870760 8.18842623118693 3.43045540315885
3.02809064498589 6.36633525603159 6.50136250329104
0.628441953219775 6.69618671980238 5.95739258731896
1.43054101664706 5.44568092750957 8.25171996631756
2.75090868882194 7.44504965018881 11.2833768517675
1.55321474802712 8.08381732798808 8.03368143645431
3.78818973283513 0.191171017027408 11.5232395685079
4.27859975984594 8.98438103332213 9.43578133576492
1.59865281904754 9.38539862673457 10.3102618130017
2.69175704324575 6.80868854121646 13.9763410873288
0.230524341290409 6.57853823894731 13.0043777395447
6.06962275225180 0.865911828307003 1.43890479580295
7.87656823273429 2.27116007902555 3.99069766175088
5.59103242039692 3.10850417916153 0.627310825972613
8.99864431655062 4.55292359694987 5.13879240986113
5.811658295329765E-002 3.59052754075043 2.87555782674068
7.21251014832204 4.40540657807972 2.37752191739423
7.41100311389278 2.13305681932280 6.42717145071089
5.11902140053387 1.20524431276930 6.05974217938147
6.00214540626171 1.11298418261039 8.57979038853231
8.08220564656412 2.35786810479785 11.2214151118520
5.59783991418805 3.58281758067955 7.66918813029782
8.42067669239675 4.82760401263861 11.9793528142430
9.25708880311350 4.14638221265243 9.55608014197430
6.56845340705603 4.33136632084103 9.89572095654039
7.86360360580755 1.71912463077447 13.8305513588155
5.49679658441200 1.19652749145786 12.9460200685267
5.22578841804426 5.58329839417543 1.21999601855400
8.16493358239500 7.01758580765100 4.60511091121590
5.99575878259891 8.14825815446808 0.777644955466743
8.21011602652170 9.60614418991972 5.27933554898721
8.75820398100370 8.40171083919539 2.81044635120785
6.28910363162130 8.77213890026333 3.39739491465168
7.92878071679198 6.03109193426374 6.96413977563749
5.42701969992132 5.60228745233206 5.83406112691756
5.65671639581394 6.17410877597573 8.32535722254233
7.89614658836393 7.22140397145704 11.4149036653549
6.02944970221470 7.99343528143011 6.28516092757558
8.65552363559913 9.64846594121762 12.2428364443307
8.93075975408988 8.75387342452768 9.60065766159862
6.60193086964175 9.35254318841440 10.6794249142945
7.44088977146615 6.33620788067766 13.9785294670768
5.06094113246959 6.77747097763931 12.9825394633616
6.48939343287635 8.52231780291758 8.41107404466525
6.40251244008240 8.71212166601354 6.71579960302677
8.08620591065811 2.38137343310403 1.58724004793410
0.151025675611818 4.37449840149940 4.57721452547225
3.30976878686181 1.30957411285670 9.14622152880949
2.03299939579019 7.94271915645619 11.6646854578328
9.16114518100056 1.13812313747546 1.60691931422062
2.11734298331424 0.597116400032289 0.505109787606065
6.06394532791715 3.64312694540459 12.1142678952421
8.53909153468732 4.15626892582747 8.88877095633336
==================================================
Total energy (eV)
--------------------------------------------------
-777.031721056945
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.478331305633768 1.39853744979965 4.41253159326703
-1.52183001925854 -1.86116223856960 -2.88510541789894
-0.333983638520223 0.142726873303331 9.428917068705361E-002
1.52466417032572 -0.551438751911510 -2.34560349910902
0.714015092203159 -0.650307330585931 2.61240596540920
1.74025927793708 -1.05942424081845 1.02051403815415
-1.07199177277742 0.387821070348257 2.57254064555136
2.583778471142927E-002 -0.932989924412412 -1.56513008243533
-3.437177818281081E-002 -0.256596284356092 0.188912280800176
-2.04640385711552 1.96821411099825 -1.98471113117893
-0.451297309050911 2.13297776570770 1.13904021726616
1.07178249914980 1.17344816258113 -0.943367775801656
0.487117164847256 0.957682640269367 -3.257035894040475E-002
1.92929549501056 -0.120799633701706 0.305169324418618
0.469024796230366 0.189184270439729 0.646932999961785
0.423224157221550 -0.403328788795437 -1.16419225720732
-2.15367204485278 0.522398346332949 0.127933839609438
-0.768355474794455 -0.273969785039674 -1.15461430837464
1.52941164652533 -1.41411180568954 0.299515063379563
0.939266564734143 -0.962228249782014 -0.432564390886258
0.327607494376701 1.14139992747745 2.475218468569826E-002
0.464566255969127 -0.757522932085703 0.150247257441713
-3.39205492213868 -3.06465919598450 1.90432996864803
3.33003288520857 1.45066331387155 -1.19564809499303
-1.16269227225469 -1.71157783486808 1.52232107762349
1.24215482574227 4.07608500475099 -1.81665921892430
-0.594615720605850 0.968656877084269 1.06485712313329
-1.50285909474356 -0.258049047288110 0.276569790513873
0.571693246995821 1.97513987313698 -1.35307462290423
0.674365342275094 -0.121998732691829 2.67883978932409
-0.435821526420507 1.81251108361487 -1.97601544808891
1.25328876090390 0.137575033115502 -0.874200442723764
-0.396756734719475 -2.34008533443875 0.214895744439830
0.723233352472121 0.113815906445356 -0.141040805765268
6.434423906631437E-002 -2.46890965398810 -3.30183184098244
-1.283995439870832E-002 2.21738742269116 2.79704137316599
-0.997776616496610 -1.17866453674900 0.871636764910106
0.834278234802817 9.214602305834137E-002 1.51049588008724
-0.662864560806187 -0.679725111738859 0.546576485881627
-0.227864100352681 -0.647683489589040 -1.34776862834601
-0.112922438054848 -0.405027751253454 -0.805575272830168
-0.236254166004534 1.47933558821443 -0.813415209931279
0.312145669253643 1.24607753803971 0.242118250515232
0.242090666698819 0.541889931216432 0.257106610459222
1.59812629216300 0.193149802891577 -0.334692929883579
-1.06660325692499 0.538454838325877 -1.30771689428012
1.17205489616356 0.860833288445850 -1.309938478546742E-002
-2.94575742304556 -0.943167208351138 -2.29583016240304
-0.499018256155967 -0.626501758541891 0.681608198743180
-0.301229889843558 -0.662407894548637 0.852825391172773
1.05531657397931 9.591851332770839E-002 -1.18859415621472
-0.523847454407997 0.436866455014202 0.406017393606358
1.48483819995792 0.346547900176679 -0.228033767824683
-1.26048102250176 0.911347825579597 -0.824598987177789
1.16402205827202 -5.677522705942283E-002 0.300853275452106
-2.69473738152592 -1.70837537261624 -0.148340902015020
-0.650559635516468 -1.16107169876774 1.31789412454137
1.86793568088983 -1.77884433423723 1.20705826721675
-0.655088067758695 -0.620969026590446 -0.205485929419980
-1.16838925960336 -0.139516708885683 -0.331575668707900
-1.08018573938147 -0.267163386750471 -3.378588725775502E-002
-5.311318510654849E-002 0.501703594223776 -0.761331518173127
-0.403170943295307 0.463567134799005 -0.605258067085180
-1.26093242686307 -0.733125092371956 -0.473405560673992
-1.01061652156315 -3.47915892184469 0.834289375351890
-0.130427762730313 -0.576156324820920 4.185874803171167E-002
0.672678735384956 0.238024620101673 -0.629449636756505
2.54684787701514 -0.266432174419145 -0.579043865057814
-0.184377462695995 0.590163829152958 -0.122328778638768
-0.157338789869171 0.851105338258633 0.117731348478370
-9.498945831952886E-002 -0.640067812893454 1.41446475367355
1.29928738379466 0.955865914071950 1.01234084546526
-0.104188003580208 -0.704216217296290 -2.388313394562238E-002
-0.391269643318238 -0.348725054154096 0.476842965490423
-7.303970008030893E-002 -1.98840022216537 -1.20256718026515
-1.72735021090683 -2.15090325426746 -0.448824780461155
1.00010996221271 0.157183155319667 -1.47123162875247
2.38843363962375 -0.789379525723424 2.33653520330305
0.955362132490086 -0.150386422391439 -1.00469881825018
-0.167854250019192 0.770718402517128 0.749559860006084
-6.452687258430200E-003 3.41020237786537 -1.97441064531157
-0.523252938788694 -1.02354241705828 1.22134360899834
-0.314252318095844 1.79119011228468 0.965563524054896
-0.381225059126566 1.36524289870906 -0.426927620076623
1.12011389958861 1.36620692932184 -0.809764224064905
1.62761942324501 -0.229904735680889 1.21608559188034
-2.34690183082815 -6.911565422424206E-003 1.94824646388788
0.859470961355684 -1.21555573165813 -0.483329067754149
0.960976427981331 2.90522710433251 -0.965245864036122
-0.377785490284364 0.751437256253165 -0.335867938642299
-0.813758817820454 -3.54706376385551 -1.02281678293545
3.286109952780918E-002 1.17483875302449 -5.258173036388092E-002
0.516187100990755 0.295699955731841 0.316425361699639
2.802106927697921E-002 0.238551664442453 1.64973071668440
2.16163942631450 -0.540297162109744 -1.70028374673732
-2.88816975008077 -0.342658330024880 -2.57610048479093
0.471774739979168 -0.488241671424270 -0.432597162461648
1.30438550415089 2.45073648669467 1.41897627925593
0.526549828011351 1.746650797395581E-002 0.237371316455256
-1.72912000723414 -0.938478280067793 0.465717461847479
-0.638109111896374 -0.353667325760376 0.721520755886522
-1.04720752314917 0.839622899612825 4.460496639951730E-002
1.26345153439086 -0.613067856309643 0.677604547965047
-0.174167653367960 0.421757272807618 -0.537743223296052
-0.791984153629008 6.484981045514866E-002 1.40319080063228
0.292775779017884 9.479799918913183E-002 0.192699793111677
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-3.62001052865279 -18.9476507335408 1.50970108804698
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.76972406964514 1.27749619637302 -10.1948753921686
**************************************************
Configuration num. 125
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.142741760577869
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.75228875153739 0.244745621425097 1.565640881013651E-002
-2.569684526751495E-013 9.86199527137838 0.178704146159159
-2.744639585588695E-014 6.185060327755393E-014 14.1745921659794
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.62737564589294 1.69221742905477 13.8928672649182
3.70082032589055 0.941098034145485 5.40526606764774
1.15580054792648 4.02315694981476 1.70537635179516
3.46003045176673 3.36857796803318 3.55682311699000
1.11375455245093 1.60408217576001 6.89369564736197
4.10316696146493 1.59376570712760 12.1437429738862
1.05218731347026 3.88176244056334 8.86295631450080
3.32701788381128 4.00484453356215 10.7423323681154
1.20303628713274 6.75651360255617 0.186068539829211
3.83840887073267 5.72576351614449 5.31338775314728
0.438614243418595 8.80865957540246 2.42025161366643
3.29701757811032 8.34819499980819 3.72626067048321
1.64127985890153 6.60982380272183 7.24267563166146
3.40291107594132 6.50601888407622 12.6027415258692
0.608031813215754 9.14112351825214 8.91671537492502
3.13700978108620 9.84238109246448 10.1550508455472
6.33800789082060 1.74484806908433 6.054020424245233E-002
8.31725215029460 1.42800082419435 5.24073269857192
5.66311450916699 4.27114674344742 1.77300406968084
8.31348381060194 3.31307166586947 2.70407358299810
5.94722734817296 2.06762748925103 7.15576829530201
8.77244023612885 1.41549779167685 12.4670408404565
5.44646553374010 4.68361308865695 8.85926482320803
7.28867534712264 3.83530718744309 11.4102011102671
5.91972172142602 6.74286612033018 14.2983222519120
8.91300311036395 6.11758105870954 5.64139896539577
5.53293229051664 9.08184297321739 2.00234878410237
7.76763943734154 8.52954323493000 4.09098990426397
6.33191529844334 6.52647839001847 6.82979861964216
8.46813273739224 6.30456187596509 12.7225583241648
5.86361226333001 9.37044697970817 9.24369785132731
8.11567369174837 8.88644695122942 11.0541945934395
0.493529374707769 0.530971824138026 1.89476433364304
3.49731753559284 1.88560428355440 4.11523362127349
1.00846468419883 2.98098351475627 0.478776704403923
3.06218778666414 4.36293025393514 4.90352498477603
4.95215604740978 3.81043619562648 3.08506518545476
2.65867921069090 3.71283597093370 2.24843440876852
2.64615903523417 1.16699507130633 6.61735484533406
0.131856799941402 1.52698299597080 5.51823956200069
0.453588985567742 0.605917065640395 7.87094998490711
4.38580322332746 2.84213299041658 11.0649621924070
1.05521211042556 3.07727704876510 7.43905253636822
3.25257447299030 5.00077278824338 12.0365128497474
4.05026354246705 4.76289670368143 9.56978194551154
1.93499198609814 3.50346708249152 10.0920450758141
2.95332240797631 2.25956182435410 13.0340994810477
0.539115618847962 1.55600026085449 12.6529306552478
0.983670291733426 5.55890926597946 1.23450110946818
3.80234145663602 6.74495070741669 4.07158155431623
0.668084110755324 8.15774915200511 0.878430028709421
3.48338205224258 9.25363299990338 5.04938183249922
3.95789359945298 8.89146200696861 2.26438087769292
1.63110070204641 8.24914212063940 3.40830548813293
3.05176206599821 6.41276496329101 6.48201313177828
0.479426495960102 6.59229487576292 6.10130413815421
1.45551972077510 5.38004227734375 8.26478174476089
2.83838503448141 7.42417786075073 11.4183098398460
1.60139533282214 8.00423982020303 8.06012136388900
3.76352862185645 0.168797312048532 11.4827322043555
4.27700414730530 8.88979636811227 9.50791524763265
1.54243811018471 9.39474161406464 10.1795916519147
2.71826503475491 6.94508701529244 14.0140229670341
0.301264434548452 6.56823813177447 12.9228536964918
5.96898772642183 0.707233401683046 1.38276360651617
7.93271752557343 2.12826815666534 3.81735559034806
5.76288446569683 3.18136654769811 0.524228234855430
9.10301456871060 4.57590001822324 5.25257717436137
0.125057810669360 3.67386738869720 2.90277432395938
7.24302544473229 4.48549114883660 2.21246320969068
7.43050424765782 2.21940223109864 6.38160990323664
5.17091395546189 1.23850808465994 6.01384898075578
6.01934059188988 1.06259124236409 8.45291654376237
7.99462817941196 2.32795077471158 11.2466176842397
5.47318939727425 3.51001296569672 7.61276916125259
8.36327516764968 4.79734341445491 12.0429427669872
9.33449249325830 4.32742805454669 9.46143120685068
6.68844376485456 4.47923425518294 9.95952502712681
7.87994309732785 1.57277530691268 13.8554116205930
5.50382063267075 1.26158519058266 12.8900096225642
5.15910238537925 5.67912886904107 1.06094138454471
8.04755395115194 7.07123846749036 4.64041872714501
5.85972052316950 8.26480516725899 0.661667816561297
8.21520963428861 9.68094757388434 5.25475677454320
8.74441489203100 8.56300048076824 2.80736879173231
6.44052801351326 8.77408278486976 3.37949219290294
7.80817234186579 6.00242380259047 6.93631656189206
5.43387732212582 5.56556102959413 5.77266021455873
5.78279458932831 6.18150782448777 8.32167076009912
7.89529281838243 7.33780678659626 11.5209084864595
5.97058726248724 8.03085863610090 6.44744041556013
8.67130500244644 9.67009713973854 12.3892908717957
8.98455723320628 8.87236976501155 9.54399511579590
6.70046864728885 9.56127855457298 10.7436923236400
7.52302247757555 6.30605200613367 14.0532515966586
4.94798978818662 6.73636593982997 12.8849521945043
6.81918999981764 8.50364267260207 8.48325167726289
6.82863675886497 8.56045732849958 6.32229816447062
8.40769478312834 2.36581784709368 1.69283253723190
9.50881980197473 4.42586546572690 4.36005322780192
2.97155215197822 1.45638185858758 9.37073244198595
1.90670706473056 7.27963886357411 11.0600284698266
9.45985707738170 1.28924372157110 1.62958326651534
2.16748200632822 0.575870447720469 0.315050016092772
6.16705162804668 3.99620505216680 12.3389347353356
8.67243795568777 4.61284800345437 8.91207184488725
==================================================
Total energy (eV)
--------------------------------------------------
-776.709029613146
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.433970850278550 2.14029456690868 -2.92841384354765
-4.133345465462189E-002 -1.15627872208437 0.430921607561075
0.939714835737103 -9.126131257384734E-002 -0.995523989440118
0.846269043837065 2.09200414667141 2.83958752635358
-0.698099912862775 0.525338561256260 -3.71078669010991
1.39414645425359 0.753825940536753 -0.348048584858533
-1.11544272611965 2.99359250190051 -2.86183492373369
1.815889349717270E-002 0.552534772314035 1.74059660524381
-3.26660011975792 2.19743812715575 -9.872046979441962E-002
2.24105447117873 3.537282022179916E-002 -4.434437671093389E-002
2.04828756160874 -1.00784475818696 -2.73621945063406
-1.41379244577987 -2.33986301356408 -0.744112598164113
0.155769073890547 -0.621998100540002 0.776759180351046
0.449937124650724 -0.130643819856475 -0.889634194148176
1.64781400964893 -2.34059977933522 -0.958819153977527
-0.707138500395968 1.61022080412865 0.444483401326836
-2.35025196325528 -2.29674890354331 0.643145566414188
0.372056942638718 2.31770930585821 0.684392995497621
1.96754080345760 0.704109658529216 -2.60971654211200
-0.711208978359013 -0.480421726834489 1.07373778438855
2.45239731290331 -1.27089735854262 0.273619740236110
-2.47498283609456 0.340425825592244 -1.01734929555495
2.82770396153985 -0.390102909354308 -0.249600134233868
-1.38570323040199 -0.678052136314869 -2.32358474681633
-0.589761726316428 0.198009097734301 -2.81643616045837
-2.37202330465444 -0.416407844372476 1.84251783957488
1.70172269987913 1.17048973134163 5.091620261548924E-002
3.29257093620974 0.952485664835381 0.780517706878845
-3.00215724470048 -2.56104379213031 -0.120554114489782
0.347125949356611 0.471847381006816 -2.40434919396661
1.20818446646684 0.944887706379954 1.21833874981197
0.292916142471653 -0.818148942549718 -0.560328541081837
0.220787046220854 0.763590588227932 0.748154890228088
-0.612056575426256 -0.519366550866341 -0.578435619198698
-0.465862766596602 0.439239908401153 0.612166256153746
0.453086144624178 -1.73287368249007 -1.80735530166786
-0.450926452320542 -0.540939326977769 1.16749333360470
-1.29583234026485 0.212977285000679 -0.648127113775149
0.146740427012122 9.892571649718659E-002 -0.623199727182108
1.31568023674174 -0.160760070503473 0.777108059477985
-1.51064943961730 -1.72031972221132 1.72038900024223
1.109261695719778E-003 -2.03846277839219 0.568570187344964
0.455218248524992 0.638260179391320 1.22430837325945
-0.992266700283364 -1.30979691569928 0.100156092522837
-0.437143446452993 1.17522788748764 -1.31979868095267
0.745621236436533 -1.01778817744226 1.71673759377407
-0.980971960181180 -0.110003555310779 1.20661661981128
0.782149068901728 -0.222343501880777 0.616058517320047
-0.255835478171933 -1.24609793969747 0.581946254978753
-0.557831680060893 3.05564306855611 -2.06987532506416
0.353814081369954 -0.773839817936883 0.533674336024134
0.605697535414712 0.866365174435321 -6.278512766762702E-002
-0.894979396074125 -0.476798062444630 2.40967376854724
0.807975080658396 0.715720547939080 6.108937599154350E-002
-0.886771025665887 0.989516514318469 1.75600920853039
0.676866928438255 0.810121245972987 -0.104767120460285
0.107314411730753 -0.155300044637441 0.573531859630652
-1.77536149906606 0.682889625970816 -1.31917870381466
-1.72070002792520 1.45932487075336 0.468800665863193
-0.994286978509353 0.359567123910559 -0.108500509958324
1.61499700569129 0.273146758567307 -1.54702375555257
1.66033719057845 0.356688412770191 1.14969702584980
1.11442419606478 -0.639457022361159 -0.348439596212010
-0.447212911098393 -0.995312105494324 1.60862201758203
0.330781963064623 1.85276712274110 -1.05359007642789
-3.549609803593962E-002 1.34320741846599 -0.496182013933326
-0.202607212902362 0.597471750260114 0.816705949341909
-5.667765832198837E-002 5.914102249951889E-002 -0.928346444816935
-1.54500272678295 -3.372688202666556E-002 8.514028539569136E-002
1.15311883555175 -0.634816281266792 1.24046479668384
-0.379720456913312 -0.957062555701112 0.626223124821735
-1.27418468137629 -0.312532223864715 -0.913241193870378
-0.481539073924919 -0.510586547650182 -4.663834834405377E-002
0.520210333661871 -0.259539020185631 1.42603656752429
-0.592033202266336 1.68396622716419 1.58869330959320
2.11058512767777 2.30732004952096 1.57979516605243
1.98272335683570 -1.70741299913770 2.72076537849073
-0.132176637401550 -1.26435867235787 0.284304563471143
1.01241500217618 0.583535089377808 -1.127858932831430E-002
0.454125431491103 0.537867228839381 1.36832381186309
0.250895321747240 -1.26227042529513 1.55289941825564
7.114991814141391E-002 -1.12416028121837 0.448750937537028
0.634294837117594 -1.25610175367114 1.732431135161068E-002
-1.24382550766252 -1.74198575160245 -0.604467581418925
5.271264064318858E-002 0.232923778439206 0.323012768976933
-4.88651308068853 0.391483212061018 -1.72077993710206
3.18514152351527 -5.187459557200834E-002 -1.02736123132936
-0.621739658423233 0.357434972486055 -0.169563255965214
-0.801054464869282 -0.260511559094071 -6.367360122881559E-002
0.675864963021334 -0.659182952325448 0.862922565685288
1.70053813570919 2.43325932679797 -0.944326897549114
0.550093922697827 -1.186216784718511E-002 -1.39463231560790
-1.39551732421685 -0.288857359860881 1.76342981463912
-1.71562711386891 -0.248204272303076 -1.81778427100674
-1.13910886421499 0.578674507999610 -8.560793674168881E-003
3.11431707515103 0.356980473680749 1.42384044198275
-0.885300339875692 0.198872112274597 0.417889951845205
-1.52686957882983 -0.222405251057744 0.442485114295377
0.144822179106974 -0.546772861723047 -1.82866377542663
0.536044119236873 -4.247997870457302E-002 0.567252738839621
0.540900843637574 -1.77108675787400 0.259439200582272
1.63932988211972 0.167729469851116 0.749685231381259
-0.172067816191725 -0.312982260882694 0.300036874537635
0.431886572334775 -1.63558419815037 0.952101520685374
-0.167316137350759 -0.531857220396687 0.148341628451817
-3.12508789197206 1.31577021387215 -2.41253483060097
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
10.8642802126795 -14.4329931964900 -25.9807192226950
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
8.71002447071624 -6.82504510936712 -14.4788638463212
**************************************************
Configuration num. 126
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.142741760577869
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.76730171737394 0.278450805161287 -4.636480994136510E-003
-2.423004601992244E-013 9.86287790102031 0.183014911218459
-2.789584551795247E-014 6.336044217305039E-014 14.1894701515760
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.65422266579943 1.71998297722538 13.8404266383739
3.60697606957230 0.841752946955533 5.39933639227064
1.21908456636792 4.00967268541992 1.73684775192610
3.55936289567556 3.33894010306080 3.56681890011881
1.06053491076705 1.62941151804341 6.85278644633586
4.18452260517715 1.60174257522524 12.2263071287366
0.990802224113847 3.99202656055865 8.85523614147239
3.38038377237133 3.98631247955685 10.8344491077199
1.13295076847308 6.73533103001585 0.164093250722374
3.82074369859331 5.80477710598626 5.25893936323978
0.549422715675870 8.80461118590388 2.26426238586490
3.24731194599309 8.29186554993814 3.69467693235256
1.62946422161524 6.60353793614764 7.33440616467539
3.45818547078200 6.53491603669594 12.5999072054352
0.686863288540892 9.07770321405001 8.91539679283361
3.14864810786278 9.80538915187948 10.1468280842442
6.34613346826474 1.69217094356983 0.162021998954374
8.39596844725837 1.51167182847938 5.18612909866444
5.79825841555392 4.33959053856856 1.69877287192521
8.38462398427207 3.36283928733651 2.69062089807698
5.98761627221481 2.05602085040127 7.10631391008243
8.75488884663334 1.49910464651972 12.4521226961336
5.50665919781444 4.71165963742466 8.91323914221130
7.31185561546796 3.86095279273201 11.3185882600185
5.92165199006401 6.77640814105586 14.1576984638821
8.90446409292340 6.18362133056733 5.69353117335775
5.58632435267681 9.11604284866319 2.02138965715897
7.84656572888842 8.54110019264673 4.09185859756608
6.29369112042846 6.49206488049652 6.79670949743771
8.49235352371883 6.37454992616459 12.7852247908095
5.93717612051078 9.38366488559600 9.26092484639899
8.12690177369119 8.89144397932946 11.0221314664885
0.546032347968079 0.575691599335882 1.92400065322835
3.58201253401804 1.78324771509083 4.02615193001062
1.00130696719488 3.01897084564434 0.391034159236624
3.05546279300909 4.35129950609882 4.81747537872741
4.95809740806924 3.88325256458088 3.07279921688771
2.71639916614154 3.79379947903857 2.24450692555927
2.59641845813571 1.06046082570905 6.65361654904533
0.234977270188885 1.48638567499030 5.43912072605290
0.312475618573628 0.536339343978327 7.89328248713192
4.46395379827377 2.77557539361611 11.1242741868815
1.17990876589724 3.05889667244535 7.56591117516274
3.19070613626655 5.03446563189775 12.0972208257102
3.98618020652528 4.83476695997775 9.48139815190238
1.97707727461789 3.39094007891272 10.1056527998804
2.93080134923284 2.26793695738499 13.1183824485796
0.468824939098491 1.53073423534514 12.6914878055436
0.960828840868889 5.50808856305389 1.21664827024866
3.75195627606080 6.82240079993334 3.97765980551412
0.756811457096285 8.16832041724145 0.856311699834898
3.55295176357645 9.25025975873820 4.97677825751294
3.94534054094879 8.83922463713275 2.32824442460126
1.68517305188881 8.42354413524900 3.39513555164032
3.01050726382027 6.43603998799079 6.55513064690194
0.509525140606030 6.62996266508577 6.15629821308441
1.52694627334278 5.36716003558052 8.35922088611851
2.88836897679358 7.49180448935353 11.4828702747849
1.47353389505390 8.00468009570067 8.07883884230107
3.73912451621456 0.220820338244409 11.5294493229001
4.38782515631675 8.97151294483012 9.40371173332498
1.54559987934996 9.47260433959320 10.2771566280199
2.81197225777266 6.89609987479974 14.0717848866335
0.309866781537399 6.46555228452508 12.9887041628024
5.87767433751869 0.713162738112029 1.33493787434721
7.99847746059246 2.12782894288402 3.70683466239747
5.98159468519458 3.24589961526315 0.517026113231163
9.18716037581991 4.65579054662495 5.18122259112015
0.106273741318788 3.82411356446786 2.97631099395266
7.32628526088726 4.50908497160152 2.25410534087845
7.49884085396225 2.09350020009225 6.46001182564138
5.08613952689688 1.40484707021389 5.93804145790985
5.93869370528016 0.945739486084409 8.28622191167022
8.00890448927357 2.29475020732686 11.3253077531539
5.46512454338140 3.51103004538062 7.77869825527091
8.38588173381124 4.85622122784294 12.0749271723588
9.28791631152155 4.38274330014838 9.52855105646069
6.77697390605121 4.44791891608953 9.89255684924399
7.98521466162390 1.72708450661505 13.9349222233239
5.50339596002107 1.31382365973419 13.0088062647577
5.33560804163294 5.75074973632546 1.14764654961247
7.94785469642940 7.00216111741926 4.67148307734978
5.89548481014434 8.25552998989340 0.639077059606748
8.11496952217186 9.75411266775501 5.23147698438723
8.77597482692660 8.71109078446485 2.73456151487768
6.29498382179706 8.77001356644464 3.43652112990295
7.93547401741709 6.03977370624365 6.94551786321446
5.37432130942167 5.63104659932845 5.69027482211966
5.82458044985814 6.21414359939392 8.28267911092692
7.96399276439932 7.44772333494566 11.6570881392454
5.99486231199949 8.06069505951841 6.45862828028136
8.79146961847284 9.69930278378565 12.2740764073069
8.96920470983980 8.82024826314751 9.56176792532733
6.69476324428328 9.56132861011470 10.6716216115003
7.56067728710280 6.35514436511313 14.0585920231702
5.07400029425461 6.72463593923294 12.7666604239479
6.53224523684303 8.21282400245880 8.61180986041606
6.25033078301927 8.80991852079331 6.98910365851687
8.38411308495642 2.60804266075083 1.42812786488487
9.70602841245391 4.33659445004551 4.55087837005161
3.26147056184760 1.21021737755461 9.35404776065516
2.22054837812439 6.91138645621445 11.1116485389827
9.47788083665693 1.39450490784236 2.18900679329170
2.28004599959773 0.283516045743767 14.1804666051749
6.20722281465004 3.64049388242269 12.2486804405194
8.52240582124454 5.12323937390172 9.20142070079173
==================================================
Total energy (eV)
--------------------------------------------------
-776.954393443917
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.81316966555420 -2.39323705627760 -0.185539455898808
2.02244798525893 1.99313340545777 -0.160021472981157
-0.988573941299871 -1.02733770922620 -1.57329290116004
-0.890501511554250 0.957168443620948 1.12909127782566
-0.212081496671730 -1.88905066883424 1.10465635844574
-2.34151945055025 0.101082148243121 -0.411702469679067
0.364467100948678 -1.73716699475461 2.85576849336967
-0.932167411582673 0.135765485116378 -2.27774493528925
2.46737318757040 0.487492699192390 0.791703873405280
-1.15051089257873 -0.745300038151438 0.186738581318953
-0.879152318349744 1.63957497908316 2.49677919490812
0.498878526228009 1.78434397434568 -0.767753310064368
-8.277292133048555E-002 -0.840032975797152 -0.847170049118215
1.43676070808072 -0.150520710024555 2.20578060010187
-3.02015157901898 0.880078265149364 2.99147864558384
1.70008831127579 0.205024668065757 2.18147719250190
1.47594629150856 0.979971740244710 -1.70334918848911
-0.982935229449942 -0.302780238783012 0.458949626957291
0.587321498187434 -1.00733800757785 1.79412425221212
0.102161452529920 5.456788495593968E-002 -1.20954029679339
-0.103412182680000 0.328131776970475 0.922235223525162
-1.87175622506652 -3.19938172967740 1.46635281896550
-0.274054109968765 0.196463149276741 -1.02690428557027
1.21893701771924 -1.15526758792729 1.42912235379349
0.831508327281034 2.315140965437612E-004 1.72343542598174
1.09797958832597 -1.53922693081401 -0.659903298881044
-2.04172216340664 -2.51843682474417 -0.201420415750005
-1.27312392119168 1.14218464849238 -0.905809917387875
0.674047242543587 0.239296095253641 -1.11277492150062
0.241918724762379 -1.29700363269856 -3.76259434076640
-0.186019197945794 0.121161171831850 -0.294318593594095
1.29036449676458 1.10634616684536 -0.388569503430432
-1.17163489911974 1.33435407739483 0.489505734617902
-1.36743709712942 0.750162728246208 -0.197975882066281
0.114687660474596 0.989157808141253 2.54398184102546
1.16747321962015 0.492165416902577 7.153677489236178E-002
2.59301709527592 0.307706488140068 -1.49193189349217
-0.529179843502266 -0.770712339688309 0.351621187502278
-0.594302416508118 0.320872092983773 -0.887131824287143
-7.253789013549394E-002 0.558907790686241 0.414304746207885
0.538762367226504 1.05002561764601 -1.09179250963305
-0.906241143422581 0.930116645874081 -0.418052993632238
-0.507513871835796 -0.860352286781282 -0.951176432518889
-0.342963138914269 -1.85497059592626 -0.840145799141540
0.685756768106850 -0.536544876045791 1.98616263834942
0.167276437987798 1.03147315947680 0.289496936176632
3.43098595789712 0.901288143518286 -1.73054165953951
3.52830512756790 0.681977150424863 0.741928030205552
-0.189139905091895 0.850923595419941 -0.148142772710553
7.872946241878652E-002 -1.57974947655781 0.698521196883611
0.255867232873223 -1.71123511792898 -2.00004977995928
-6.065547425034122E-003 -1.05309784100906 0.396270262527358
1.71754289638074 0.602429974275598 -0.217192616603009
-1.96876238660968 -0.450824611818563 -0.543793049911790
1.35225897014390 -0.129816252727226 -0.923273898257372
-0.592484597314544 5.821675133590442E-002 -0.415831091032101
0.229407893247548 2.77150253291461 -0.411683942281482
-0.314917498657441 1.16017407801256 -1.27252302428157
0.793693339380309 -0.375123893091210 -0.211146535097587
-0.688332777515216 -0.272275070765153 -0.813759631355027
-2.02773489987029 -0.552260920462624 0.504566884558146
0.557710346277315 -0.703615122061402 -1.25490248297380
-1.78009379617172 -0.822127689452329 -0.674568015331788
-0.183896987141534 -0.186586044233741 0.533694433287523
0.536643366680618 1.85453799823981 0.440455641847306
0.232541785670137 0.733100734683726 1.08979079868296
-0.954961521265452 -0.427850983121697 0.305844848288723
-4.63346926932172 2.94553877691259 5.84207312823331
0.145965815635192 -1.16697818499634 -1.56936715315539
0.265965230922771 0.473684695775215 1.42814629287961
0.637494710394749 0.186147488375880 -0.764735164493683
-1.08594978197904 -0.370928952567666 -0.322286919237082
0.660590554512653 2.879638121455631E-002 0.250154076881960
-1.19901579621034 2.51331445183830 -1.98176796760527
0.828362087325103 -1.10647343540414 -0.842010137383857
2.610769608033770E-002 1.11085919914827 0.310962879600581
-2.53423516722509 2.41971328012186 -1.41972088748300
-0.277945548979681 -0.197283754429445 0.393342966119838
-1.80826356751551 -0.979030821842657 -0.446013270331321
1.55876605175989 -0.376470455402219 1.46305867713539
-0.483700482764526 0.994301086553078 -1.28543993855870
0.408930037257337 1.67025629497306 -1.11684174995632
0.163753851786208 -0.131013878065712 0.429111120152106
9.995826812375155E-002 -0.990953458908638 -0.802472475531892
0.421697094615594 -0.381007436832681 1.13695814605157
1.57716777488924 -0.410792354287699 0.542791447267439
-2.42020563630252 7.521519456000625E-002 0.946655358640658
0.996273781953150 0.305445622431945 0.589330854124256
-1.04211789691519 -1.80964288735899 1.46204457812040
-0.300167580066498 -2.03349501300890 0.411799789537506
-0.235897853429403 -0.927930131719735 -1.56228696189173
-0.404239164170425 1.62431184830574 -0.380951472604383
1.14040666675805 0.197903438753869 0.262616910488318
-0.103239006044511 8.055023129460716E-002 0.430006234113584
-1.99749283562532 0.626321043307906 0.894206418584522
0.818797881138111 -4.792020977336595E-002 0.575027357181356
0.342265491213990 0.624579985153096 0.100967590166825
0.438054398218725 0.337093036208167 0.409919996185823
0.770938681808275 -0.106829285357173 0.309841657623432
4.34771306050284 -1.79116467906685 -4.66821573983125
-0.246287036849624 1.14021200379131 -0.850658257974862
-0.992853379422822 0.122281672183415 -1.06455016560186
1.55690880590455 -1.44862988421644 -0.803666957931309
-1.11472521508919 1.47986518239456 0.314322126512568
-2.386295827272233E-002 0.527010209678140 -9.543884648413332E-002
2.95459707855393 -2.84830948766751 0.861480722369503
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-15.3258003169511 -25.4985402241482 -26.8286375416792
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
5.41018527872867 -14.9626968567391 -1.12604474104903
**************************************************
Configuration num. 127
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.142741760577869
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.77663561683425 0.317082666360444 -2.465129396885255E-002
-2.062720787414758E-013 9.86523458640690 0.189577301666576
-2.879176021498587E-014 6.506283437824759E-014 14.2088506493098
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.64329297902663 1.76017738709481 13.8099750586615
3.55670467045093 0.974318565256539 5.33114412732141
1.20854714295029 4.02947957731696 1.66802734101041
3.52014295774527 3.42557870055790 3.60679384599568
1.03038399006624 1.49939265249122 6.88162357718975
4.21064474217004 1.58092144871087 12.2125470111968
0.998801290596588 4.00769855627908 9.01853402327087
3.38003954408203 4.01617322968823 10.8555439055274
1.15993902256239 6.69951350347610 0.181495582328370
3.76153704443065 5.79542506899045 5.23987280300034
0.483254381459534 8.91942066228267 2.24787653001673
3.19019823905381 8.32633195374214 3.68740957743857
1.67649911446393 6.60094321345075 7.28792012899294
3.45333126507062 6.62852135644020 12.5975876013377
0.645291150103235 9.07998329965861 9.02337673471789
3.21935763903852 9.85356109331745 10.2134074132516
6.42145048832061 1.69240428834548 9.457761655507278E-002
8.42026313818334 1.49460777789880 5.18033766223562
5.93622431594891 4.38520133286638 1.72603073564080
8.45043959551119 3.44107088457802 2.58441893576799
6.06286349067181 2.08639232507033 7.03817873591084
8.74964193712121 1.46745552912239 12.4666724439850
5.53514724059914 4.74676041276223 8.88830310871017
7.28612721004645 3.89113256348998 11.4074430987395
5.93563795814554 6.83072374410492 14.2646975714494
8.91193802753899 6.16722471079598 5.62932521788469
5.53709468846924 9.06563306049941 2.04250397459624
7.83403390020861 8.56334024108572 4.05486401496935
6.31885160930954 6.53132261052681 6.78445747625767
8.51681490051649 6.27111235920465 12.6669095315296
5.92953243161471 9.45177450839360 9.23789542167231
8.21142303995422 8.88361284508170 11.0163550274876
0.563888841760517 0.736237515132372 1.84513010094776
3.38162862821851 1.80807341234729 3.89014363230952
1.09810909396738 3.04758441956533 0.388040892681634
3.09335885472229 4.33956433695068 4.81348958217515
5.03504912644700 3.77226252985049 2.94540694866217
2.68109284123350 3.85524918464583 2.29530417857292
2.52795935613939 0.948797687102092 6.64366010316801
0.249586911864810 1.59871395378515 5.36253512530736
0.246524671559158 0.481261736882199 7.85653721103955
4.49620095294299 2.91104324619751 11.2514400956641
1.22718167977519 2.97290669458762 7.68080914154021
3.21147703290459 5.07149604481363 12.0483254647523
4.05908946481027 4.79488860598983 9.63478760899913
2.06889708324260 3.43923466247582 10.1736038456549
3.03536659859616 2.35760626620906 12.9986259842147
0.573901113346733 1.44664984870928 12.6804438100662
0.745983222540687 5.51854986813548 1.19735488240074
3.66011047041923 6.77438282184014 3.94159169231681
0.706399831793923 8.13412458570272 0.799048972642929
3.62636010128963 9.18341059858171 5.03544082843762
3.99288946314790 8.86848109014136 2.37914489805441
1.59893360276095 8.54103130610380 3.44375711525816
3.03190296284184 6.45993850055469 6.50037824953467
0.462260509300018 6.68888940642162 6.13408430937651
1.55306295615343 5.44926328718362 8.38868989805789
2.82358244906473 7.54090482377815 11.3231400886856
1.45355241639540 8.05953081678372 8.10755375392470
3.76488142910210 0.153874002195853 11.5323483355269
4.33251760585249 8.95384778151985 9.49580771149660
1.63306237586847 9.54477144536679 10.1833807347269
2.76854498859262 6.84623167350662 14.0588505142118
0.324407648021426 6.40885963986167 12.9617269659038
5.99922870865635 0.777592137333145 1.45427865363692
8.09160152453507 2.30923531399876 3.80579695516519
6.01463553935473 3.23047513345196 0.521070865757047
9.31741132047439 4.72963561780979 5.13941465287492
0.192209536618360 3.72424418352329 2.87557474632088
7.40091084554475 4.61713810511720 2.49755756038361
7.66142552397148 2.05177787686837 6.47892732143236
4.98622021994391 1.54732892911311 5.87672942554757
6.02357194842887 0.927032680557417 8.23014599618223
7.95278206118953 2.39253238964292 11.3263608952989
5.49675477777150 3.47959608664857 7.71336770786369
8.43862811272783 4.84737878570791 12.0341991607618
9.24368990412725 4.52246166466719 9.57918554716310
6.80038359821505 4.40047845003383 9.84888147831045
7.94792276852179 1.70885895375597 13.9465567984077
5.59067795621587 1.13840093152003 13.0181094874800
5.33322832326808 5.86877777257950 1.22274888932271
7.91465814790119 7.01704234610186 4.64968912618466
6.02782797485881 8.37171671325072 0.616389820851523
8.17986040646464 9.75195145217443 5.27415745037433
8.83673147316689 8.62838413107292 2.72753329043701
6.30290901665084 8.80138992938898 3.53086519540158
7.88591532393280 6.17020512291692 6.95650319347790
5.38581744609891 5.63777292375471 5.73261947672564
5.85188720914009 6.25303914885348 8.36988786635047
7.88545665694545 7.44208448044307 11.7099745244746
6.08754370793289 8.08880039652415 6.35061664901156
8.77880959747886 9.82592457826945 12.2228400328705
9.02841547033943 8.87183105010310 9.68445475880191
6.78259405741530 9.56136353429413 10.6010047594897
7.40448341487943 6.34627525386165 13.9795549150512
5.11109436153602 6.78315447924078 12.8053406654301
6.81324349223959 8.71218328391319 8.37708560606070
6.51859598007447 8.61807151892945 7.07596593600587
8.51196415249107 2.65446179440771 1.37048785966619
9.430060895193573E-002 4.34241503083009 4.33942121295260
3.27083574491690 1.14783084641922 9.24274789274688
2.20653479598386 7.12387835104795 10.6986246924559
9.54503260343489 1.49244181985372 2.15241593295971
2.14648713433214 0.560107298218756 0.362409155743936
6.28383593640748 4.02132573782631 12.3867308790132
8.42076216843325 4.56046852004533 9.16022241575462
==================================================
Total energy (eV)
--------------------------------------------------
-777.266221082409
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.89781969934073 -0.245060996150116 -4.589330379243939E-002
0.767346159718151 -2.41949642527833 -0.431141892770721
1.12607349068797 -5.372815217840473E-002 -0.726318061679031
2.43026178727222 -1.28322766638860 -3.41170889900669
-0.811049514696761 2.21060633102199 -0.222548453870426
1.04252148028565 0.368099151056344 8.307189240740578E-002
0.305371147354484 -0.933883517976984 -1.83193782090730
1.10001895118354 0.437748411672930 0.442197550734401
-0.684315047409088 0.787160653336474 -1.11820258198051
2.42580770312246 4.653218828929001E-002 0.192119799898546
0.725291381381966 -6.080060980245451E-002 9.383304516765187E-002
0.604616563207647 0.883359242912921 1.37384053418662
-3.11097744639512 1.77446902826502 0.425686008138492
0.982381602774229 -1.32106802870910 -2.26732149075694
-1.04233443523202 0.764515898817593 -1.21150013723008
-0.268614716232008 -0.582403213592517 0.527733591137369
-3.16586424675564 -0.727094634730322 2.57896552554397
1.45999313165979 0.743790042025610 -1.17375858278920
-0.978284809343823 -0.414601202131363 0.488231820523109
0.249133273124904 -2.33491688792646 2.48303076271196
-0.426100006455069 -0.990129763441655 0.558186934725065
-0.351668815215305 1.95464030495125 0.688374420197013
-1.11028755995144 -1.30477994236314 -6.935328648247981E-002
0.216022636488527 -0.146973069939625 -1.94835397829244
-0.971853227401029 1.05619671226223 -0.865206537154800
-0.584490416376194 1.91080750714323 1.99597482649589
2.80998644656548 2.34179741076547 -0.236027115601218
-0.239900364527989 0.471668183118268 0.862254016854193
-1.29615174119215 -0.160542903237924 9.041371303535441E-002
-0.883360375425459 2.85822195491799 1.55344351298306
-1.20480132462434 -0.969080255931661 0.607935660109411
-2.31591592899937 -4.108856518271067E-002 2.49438750723969
-0.147792424138778 -2.21859679520703 0.261346920990011
-0.670198964596613 0.542946966717475 1.24003673532820
-0.500085139418335 0.893940736113915 0.768664170935594
0.270546292666240 1.50118954614432 2.08524181915639
-0.840630458374911 -7.087943858290958E-002 0.973648327141296
-0.955006849590906 0.298721507901312 -0.550282789968079
1.16954803339016 0.287441430556186 -1.78690165687707
0.620172914770233 -0.702410479009250 2.43738588334290
-0.393860974538483 -0.622538580836599 0.639908831611616
0.769792115007547 -1.96583292136181 -0.482690605523471
-1.01581334456006 -0.363317258167363 0.471094402488495
-0.524335001706343 1.06235794947412 1.26240574249905
2.36089901607987 0.926920315662373 -1.85565764300682
-2.96122502096631 1.649780115389044E-002 -0.619958072568332
-1.90904111654508 -1.16819427570103 1.77126982111351
-1.61992970198970 4.375472253563358E-002 -0.755647077456453
0.784850547178350 -8.852638888699305E-002 0.265677797131531
-0.520434861867978 5.360581615950711E-002 -3.679286658704994E-002
0.212997867809046 0.653761648425541 0.931249896314918
-0.493702198798282 1.87603708029540 -1.599057616283700E-002
-0.810823888423276 -0.186138740611824 -0.477549634142012
-0.646140060362260 -0.204734703909346 -1.27219910817266
0.773405179840252 0.119036629431385 5.301855438635495E-003
0.565893962835661 -0.353007554035303 0.390610834722612
-0.574145846106058 -0.870883293282665 0.983668082282072
0.722646186007758 -0.212591379904445 1.42707595733530
0.816418392899702 -2.16159921310023 -0.915820327042501
5.454036374627904E-002 1.48506976720277 1.10940074602945
2.59708107337330 -0.759582343462104 -1.33154625629678
-0.130924869713698 -6.892177368511197E-002 0.771290848773732
-0.740665644119584 -0.212919405187923 -0.219163849411115
-0.476194483460739 -0.240748919732182 1.19404725187379
-1.069172638240054E-002 -2.604148817661184E-002 -0.710164969978516
-0.242074578307941 0.759904816534729 -1.43407583491143
-8.215146544862929E-003 1.23848429419139 0.638928562224405
0.131465328729351 -0.877241273552147 -0.320704965152599
-0.828464527789314 -0.550249998378022 0.213303019415735
-1.41244012744067 1.00548013969889 -0.925668731071669
-2.72856689385627 0.807697237299132 1.06333427517589
0.962468782521640 0.520338958696190 0.693532313003002
-0.304848555128301 2.70492838396735 -1.21845566412725
0.612500808293352 -0.434342775122080 0.668709955338262
0.699253726996635 0.784713559611624 0.360992915359339
0.707274444140749 -0.821294218789832 -0.277437557611359
5.09289664082500 -0.571144000206495 0.894232321583277
0.243453615449247 -0.858611573188091 1.97359913707862
2.84821827774070 -0.790052379907654 -2.13663373084048
-1.03836803816512 0.805333099081407 -0.314677363792393
0.284606638693946 -1.70659721516541 0.373801821342584
0.892033842275473 1.31418887925379 -1.28537599037356
-0.779029851846874 -0.774490400028445 1.08932797456755
-0.155149704707972 -1.50531546666085 -1.92028791781878
-0.382710799909930 0.709861851370833 0.993066370528544
1.570308499978613E-002 -0.277965036954549 -1.61606725206889
1.15412131692492 -1.28515096758045 -0.747517236317430
-1.14083580287794 0.145963886529109 -0.306902379004228
-0.645276968312916 -0.390688017762825 -1.20855410882553
0.669901423369928 -7.014090484723222E-003 -0.831702389914768
-2.472666509348361E-002 0.143403007391616 0.537130475765770
-0.145684842710620 -1.78222892190641 -0.820912612804203
2.19289157072605 -0.392027871071025 -1.79299941657270
-0.479140529574925 -0.163383463308176 0.591057791738466
3.58952325926255 -1.03123539453331 -1.47630891602392
-1.36361124471886 0.308080439283593 0.936709684071756
0.188816584022403 -1.17237166231624 9.847930945038544E-002
-0.264114222207498 7.176485831864958E-002 -0.695480728249325
8.097897931524944E-002 7.773550547419879E-002 -6.426551781777626E-002
-0.191291837434721 -0.277136127350264 0.386766137610550
0.135318212675085 1.84792838903175 -0.658569917516575
0.185443452542857 -0.326978196768507 0.265044828206831
-0.488322362067087 5.983423686963913E-002 0.142942176091695
-3.444373889011169E-002 0.645177089215867 -0.658007939404539
-1.07647354229602 -3.089826430896816E-002 0.518216446882068
-2.43350214018734 0.190361737324205 -1.67170985830475
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-18.2682207183404 -39.2279390953034 -55.2203127426115
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.95715333741552 -1.47772656045416 -11.5903334825546
**************************************************
Configuration num. 128
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.142741760577869
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.78952504055442 0.346195578867758 -4.081117155009958E-002
-1.921083353748800E-013 9.85791672675760 0.205403788720543
-2.935970148971310E-014 6.873587722515031E-014 14.2211793259609
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.71089615870629 1.72739823135980 13.7315750830756
3.59822098117799 0.935052995256210 5.24318176544443
1.22427142625629 4.03794057657435 1.60458821206388
3.61425988622644 3.48863775414567 3.48635162280948
1.03869928798851 1.52620350851250 6.97717450321846
4.26806715281214 1.60207977364436 12.1789675642281
1.11882140541131 3.98953885813807 9.03573788831617
3.53333423907208 4.09993643707844 10.8530489856000
1.19469970147438 6.64673428661255 0.148806754078377
3.81489031064913 5.85598331383623 5.22213524490994
0.550245441618147 8.90734100190381 2.39123767405153
3.18561693851025 8.38149231496230 3.65427314266860
1.61122808372715 6.67850585808222 7.24108113638104
3.48891842672211 6.63175704012208 12.5219701865742
0.692547346155586 9.01164971590721 8.96731028169812
3.26309674949032 9.85157598289552 10.2096315067392
6.34000355423767 1.64469439368851 0.121332172092915
8.47168766410423 1.56314183124986 5.20942980193622
5.96545301613078 4.38672516784220 1.72723940344994
8.44438074382536 3.41016787375995 2.70710760719337
6.08741965789177 2.11639293420696 6.94092017453786
8.74782147484835 1.54023064140883 12.4328042510779
5.60330599270970 4.68047431358282 8.87286173443439
7.30472643428857 3.96077833806877 11.4568600152230
5.96998141026947 6.82498671905897 14.3143837506007
8.90729549096518 6.21985462792045 5.62498091967651
5.62697355607492 9.08105979741680 1.96888264543055
7.81299637085711 8.56858615029648 4.12988202548692
6.27618190811377 6.51471463551240 6.75816368936625
8.51633991684872 6.43541187266752 12.6456112190697
5.91574724715505 9.37802525454282 9.28960114844696
8.13314088548894 8.89649209394980 11.0448492601813
0.606130833836619 0.709164325531635 1.79820476654853
3.40544343070294 1.96635620469156 3.94031398022554
1.12259852589377 2.96293829684163 0.410866543089316
3.18123292581924 4.45337202667537 4.79168562054248
5.14620133185684 3.68019349776374 2.96295254117127
2.57604378971983 3.91079549019676 2.37145184179372
2.49778133144317 0.941877831236240 6.47210700591935
0.246699011486948 1.65395113686001 5.52792918023467
0.189409189354396 0.370714452768918 7.72307353787274
4.57060170496086 2.89828252180190 11.1974415696557
1.13470736748854 2.88473050591683 7.73101306197622
3.26988878658122 5.07562772529942 12.1374721606078
4.16338908692973 4.94588090773101 9.63274795376741
2.04845895447575 3.46176286730857 10.2889019002608
3.01101397490318 2.29304829821093 13.0101014145798
0.549792582061218 1.39916641776560 12.6155895467006
0.749947873889841 5.51736904429930 1.26352901574913
3.55798301410744 6.80930522176699 3.88400206022615
0.814938286603534 8.11288289868349 0.916493778063312
3.50879118500574 9.21673641539561 5.05651646656114
3.98494060122690 8.86386071472061 2.22239891237403
1.58253588844628 8.45535816938544 3.52417231234595
3.02166042364454 6.44358717499115 6.47786611055071
0.464844706926665 6.63678298770029 6.10339559119311
1.49342172195861 5.45727020054327 8.34901096351530
2.81586882342996 7.65484593784179 11.4193917705784
1.50282332782217 7.94413144013163 8.13420748609545
3.85911411847357 0.202063192295032 11.5016470363089
4.37338216463441 8.91266222477245 9.51290816423567
1.66102022325047 9.57199135327275 10.1748102745473
2.73782602686158 6.68277722462933 13.9846263511818
0.319504092943271 6.30710727559940 13.0264793632355
6.04964811631829 0.746151633790168 1.42906210807764
8.06101175542589 2.37675910818349 3.85036611492348
5.96505218002132 3.30192587045866 0.480984380623144
9.20572270941588 4.69286973958912 5.10853404281723
0.171519851721776 3.60069648078816 2.77611842705617
7.41364809156351 4.76212778423887 2.46531398747574
7.59830879218022 2.19016395980516 6.49580430053024
4.97266479031773 1.50126629735895 5.92908030618546
6.02845440113224 0.987523368914590 8.19324392359491
7.88640124164053 2.45319664401473 11.3565268155640
5.52842278938830 3.61690688678291 7.60848399890595
8.59276289765355 4.91957786298995 12.0850519964593
9.41000074795971 4.39112850150863 9.52810288733139
6.68376090438594 4.26341262061056 9.96645291321926
7.91617827670615 1.52315355552321 13.8316162689579
5.58204758319259 1.03723560837781 12.9802060993044
5.30710696519560 5.78232885418484 1.19339166983417
8.02786919183605 7.07449000681316 4.53774991281253
6.05734777157657 8.33785143974988 0.590213849714042
8.41215007764096 9.76432647491087 5.23266551190237
8.88026490298355 8.64817875956804 2.89112434393398
6.35022527604856 8.83143905910859 3.49064964534633
7.83923149964881 6.07023240146512 6.86386022442246
5.36133778646133 5.72182857342349 5.68314440051362
5.78974761066240 6.21579213919835 8.29433399935059
7.79797143998319 7.43315350767397 11.5934648996844
6.12841417849493 8.14238458031204 6.34350099251724
8.67602884117816 9.75956192002232 12.3004651399894
9.06845776853652 8.86648667870228 9.69348484542344
6.65962390251874 9.50106258595825 10.6495301168604
7.63203593391375 6.33334494312046 14.0167466978419
5.02114015538838 6.69914155704742 13.0022812881643
6.55563532327434 8.27132279510195 8.53636041950858
6.85048626625294 8.66178997465800 6.63102929790231
8.44322588710323 2.57902028365275 1.48116618704187
2.224244376284761E-002 4.31425854548229 4.32067465029450
3.31457082737393 1.42737883069327 9.41644631216707
2.35929447141974 7.02015544325783 10.7832784704719
9.51329284973922 1.47663819013280 1.50751555761081
2.24137960326551 0.516762660384281 14.1805684708130
6.17225484200840 3.90517898145865 12.3800417879914
8.65525555875162 4.13224379424751 8.69864636232301
==================================================
Total energy (eV)
--------------------------------------------------
-776.869291843712
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.52774012646531 0.544737582467381 -0.190624217900504
-0.397276950958295 1.10231596497404 1.03157218408579
-1.44668778472979 -1.15152687945015 8.496057350325910E-002
0.188823494841209 0.597500208369721 1.48786304072207
0.629694783657687 -1.31448462256755 -2.83987908466732
-0.414598592536878 0.473300925205900 0.372792441701768
1.07501717859487 -0.497694922543131 -2.13149407004038
-1.88503239564633 -0.670034367826573 -0.167188652406911
-2.05909128378382 1.97418146512549 1.64125615951763
-0.208003244689738 0.880327793425902 -0.822863646301090
-2.32346559870421 -0.488166256187459 -2.69800085391053
1.55943793140385 -9.519225599532877E-002 -1.041855066720021E-002
0.746077514025034 -3.69989183381981 -0.417568576885860
-0.268464614582824 -0.790270253325570 1.61113196872546
-2.35550815576392 2.31462275949698 1.54473177202381
-0.111401274208037 2.28488199787090 -0.279680185085951
0.757865723576389 1.59765782871316 -1.25174139087504
1.30026495029106 0.480795783064730 0.190487099795047
0.256984811647063 -0.324136336854156 0.623025473761322
-0.881592534116890 1.20657181674474 -1.39475884015227
-3.31488583722405 -0.780630776423485 3.88475970240275
-0.676581839001898 -1.72210679092083 -0.465083530128714
-1.05298154960673 0.726495717340953 -0.910919020083050
1.19348621216223 0.941480262958806 0.311852949281909
1.92534541413950 -2.21578322761389 -0.944794026476835
-0.814209997091398 -1.17567187849060 -0.227688380762442
-0.572457092407470 0.218634903218854 2.05514900502267
1.52090031662156 2.93787584563287 -1.05971560278120
-0.250574117672960 1.29225645470737 0.647443200965524
0.442113394614990 -1.27397914004858 0.792985463253799
-0.272579876546458 1.04237937994018 -4.29519763914058
-0.282615620439227 1.39883663527542 -0.369033772573865
-0.999681112312958 -1.55458678793920 0.716719242522966
-0.379660482481362 -1.82108541215897 0.884348299137688
0.114552179635771 9.691794230946023E-002 -0.372761598746398
0.707915684597625 -1.58547547486700 -0.748513232632992
-0.735853505018812 0.417583297901803 7.071947248921392E-004
1.70068389614916 0.289800355071963 -0.640216389045193
3.560794184450643E-002 0.775338096692037 4.513672350141566E-002
-0.901881979991964 -0.214468047849167 0.257788910775729
0.450734708294002 -1.43953698410419 1.74055606002207
4.175581343148734E-002 -1.06573357958853 6.989398875900244E-003
0.428007932928018 2.34383979468357 2.15839927971344
-0.208811327238138 -0.759715171840408 -1.39563379116760
0.252836028501230 -0.394366679622001 -0.188266191767764
1.09491183749354 1.38887011166088 -0.128789018540151
2.08864648013389 0.442648634358050 -0.880443811880334
-0.236124114354939 0.792236884451883 0.232331458359540
0.781097624436205 0.814644065497297 -0.850241328904964
0.608236733756308 0.149636371335549 0.619053586823381
0.277561407397020 -0.607678346189812 0.292089427429353
0.729075713977391 8.311405911972922E-002 -1.70502201027418
0.397524742878187 -1.005223439209747E-002 1.40674070488207
0.471284896986693 0.484330311252756 -0.163935482580095
-0.538306016979685 0.888005993810964 0.942375844955107
-0.214105004394030 0.402079493625561 -3.215378021829219E-002
-8.362449412335832E-002 -0.727189759035942 0.322980827527309
-2.858769501096860E-002 -1.80919631192852 -0.409998595359850
0.340992909364855 1.28354633454270 0.526049895095020
-0.678526616442917 0.223654993505225 0.355875948289209
-0.401938459967334 -0.357674811039550 -0.816101023497435
-0.612503588417381 -0.673691743914608 -1.00984018231737
0.273499341053418 0.480223838716907 -0.207574103901317
-0.188746200966188 1.20988871948465 0.112995506124733
-0.166780040033884 0.941102163997837 -2.150133855783823E-002
-0.718776960096668 -0.973396009966921 1.06401571370136
0.567651978594320 -1.94122236203794 -0.113467285511786
0.798995644794542 1.02542454591316 -0.976497453155467
-9.372510093807528E-002 0.161648454729631 0.804617108875416
0.389558311708937 -2.15476126530377 -0.394237645670318
1.20642228487271 -0.306447232015536 -1.79291577126907
0.659156898357074 0.257294339065737 -0.758767484952484
8.745041013778974E-002 -0.678962270151660 0.542322327783533
1.45789904056488 -1.16914270573978 0.434427872311126
0.915417039894319 -1.36601013662269 -0.258082791677025
-2.15180340905615 -1.45754095930678 -1.53219075187617
-4.44094703191539 -1.18120196987686 -2.96685047431130
1.11555960176594 0.243252197036038 0.327017231574002
-0.578795340920300 0.776313804907197 1.39277783756238
-0.404642974665888 1.81217078536885 1.65346693949733
0.697625428965959 0.277122907678714 -9.900102086110825E-002
0.456244830015900 -1.77613636960257 1.24763426149337
-6.320801738322300E-002 0.177373096702872 1.02809633106811
-1.67001234715412 -0.184368355827093 -0.547056857745752
1.06324008470491 1.50491330010858 -1.02578401135079
-1.07718182345485 -7.508444223062445E-002 -1.57012250788606
0.659817114473375 -0.256146186562852 -0.257075943935782
0.304925198080737 3.513539260375199E-002 -0.553830399032884
6.142951844554490E-002 -0.829138016996989 -0.475296475851275
0.549693575275949 -1.02463102623639 0.150143667602770
-1.38869448349946 -2.21970393347625 -0.825116392663531
0.233239538289011 0.672524802890518 -0.939992207241737
1.24318105148178 -5.265977450594163E-002 -0.423236232576043
1.46594809373423 0.500161953163886 2.12387728442397
-2.92068970771192 1.15713726760446 0.498633890473568
1.29678403807046 1.02305990664655 -0.637088917877885
2.222471664875972E-002 0.648347847229517 0.376068656769942
1.49359123626616 1.38136022595503 0.932865399397741
-0.428710594772043 0.225344378901447 -9.971135516232901E-003
-0.627298861832140 -0.220890456863285 1.22396870469499
0.104119879951833 -1.12639199743752 1.728613258953010E-002
0.430116437426815 1.07830185398942 0.468206503815943
0.843358418563723 -0.599547649475172 0.332797310258184
0.190251548136993 -1.41607350369565 1.04837568107575
0.280174339320913 0.613437404587538 0.218631165941443
3.10430653921431 1.20152934536177 3.42801451295309
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-15.2870773862821 -38.0953432867395 -43.9346035145633
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.335459353090007 -5.43713735830421 -0.213570350703702
**************************************************
Configuration num. 129
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.142741760577869
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.80131260601230 0.383161151994881 -3.320189637051338E-002
-1.798296914741694E-013 9.84479541193540 0.213916711580544
-2.984760603087001E-014 6.974609715569347E-014 14.2233107960201
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.72726336930332 1.68725204479662 13.7346029204154
3.56943917025733 1.02927003914016 5.23877411689273
1.18794132366086 3.97507393415846 1.58604027141095
3.63929336577704 3.51957489190432 3.50619796220436
1.07463577918819 1.53621715299855 6.88114082231349
4.22727706590921 1.63531762019572 12.1920855117510
1.22407965070831 3.97998583447216 8.96604143724350
3.58719955929475 4.07026980532383 10.8999744816372
1.14110653486169 6.71553881166468 0.227682620338545
3.77516628525983 5.90583710469692 5.24194282379521
0.514352937706343 8.79694680357901 2.34066643532319
3.22092265947314 8.39219960966271 3.64206031919548
1.58114179855702 6.64964432798362 7.21492463700989
3.45447247319604 6.60694872096295 12.5845341681201
0.546387847842920 9.08638861544707 8.99013429485677
3.28158965372229 9.95344054589452 10.2177883342466
6.30567562778684 1.75146123282241 0.128578561192825
8.56240015472569 1.65805855889396 5.21267270531061
5.97980312242369 4.42091632913510 1.76664195645461
8.44141002176951 3.38417141475400 2.65830560475699
5.98828133765998 2.06026241381403 7.07438381046840
8.72534698335530 1.54191862535527 12.4939719734336
5.57856300106893 4.68631704650162 8.91365122020623
7.39961782203508 4.02516675910606 11.4551272549539
6.03427593988590 6.75476754954470 14.2802741545715
8.85594190435291 6.18738492200777 5.60716070586924
5.66366867557196 9.09715956237122 1.99235778288905
7.90542247928978 8.66949230641953 4.08697736896751
6.23622726863100 6.55456792604924 6.78028617355056
8.47004933281733 6.45606547774815 12.7364753381764
5.90085139969789 9.43153294367271 9.14868591468367
8.08198752558347 8.90529566589493 11.0080256324067
0.546035634425296 0.562165422294244 2.04572823454540
3.40979740738735 1.93789240404007 3.98154022086139
1.19351182762172 2.93705251956777 0.410679240668927
3.27532221333955 4.44218655845583 4.77243803826505
5.17033164444615 3.65853643066759 3.00523875479442
2.66354900860105 3.98744131244493 2.32769535078326
2.49779864661745 1.00291905514828 6.39995355649038
0.249868552082608 1.61501093487554 5.52821737320838
0.155803478643480 0.355445911423806 7.70994422666176
4.52065081788850 2.72774709325021 11.0689787480693
1.08862843277374 2.89977633201729 7.74873636111673
3.21979077853702 5.08029340571025 12.0898012839125
4.14403495765037 5.03734074085217 9.70912461916906
2.11916631006503 3.62189957601193 10.2852501105699
3.03653401826415 2.34372561180007 13.0964217584101
0.466348628096301 1.44106831656261 12.6375632869287
0.828928780380246 5.45718050986745 1.20401875859943
3.56043259734050 6.88585149523949 3.98366337359983
0.990858950648503 8.01126210544912 1.11491283040962
3.58257442155874 9.34665385313281 4.91327126889959
4.03160389117195 8.84508512742361 2.33528411523607
1.57315872439033 8.42441049018302 3.51628435398391
3.01340674595964 6.55933233278056 6.40571025645750
0.442747154464244 6.54885551859204 6.04618351355914
1.56881134730295 5.40505735509210 8.31347528475945
2.81511562822177 7.63640523253248 11.4819882363263
1.59091178561283 7.86234247085956 8.18444257099461
3.75626365752306 0.261936811403348 11.5423427626630
4.36174445736358 8.88390691621745 9.44154740542363
1.70862496195447 9.52809832624835 10.0511227845976
2.71119639536072 6.69104484548313 14.0393611062774
0.281682294319102 6.44973112472504 13.0928714951336
6.02568150489428 0.774043030373109 1.38625772238269
7.88163417351125 2.43287553771970 3.92411484352524
6.10502889691562 3.31010821251676 0.511567387692199
9.34399294814056 4.80195063742789 4.98174844323074
0.171965907546428 3.61470031959058 2.79113487111520
7.48216407480472 4.65480260651656 2.28077285751902
7.52595998895192 2.16052978624205 6.41581607994765
4.98450886207558 1.46817207530040 5.97295952130173
5.98335216750444 1.05368365181398 8.28866194020867
8.12547867988608 2.58072952552524 11.4222147121753
5.63018410285027 3.62355870482326 7.59253047939092
8.49614660405273 4.96668971660093 12.0659142585240
9.44154809956997 4.22547429329268 9.44754204655024
6.70380916740618 4.34419196689556 9.99359757061369
7.84141311522236 1.52870477358926 13.8681289170332
5.51425828184711 1.29850870944428 13.0664669981379
5.44206640896012 5.75806241549029 1.16175363010681
8.07326826539829 7.11837482761195 4.50948772867526
6.15123224419199 8.33256070105454 0.732607385026468
8.37224919478163 9.76222837731236 5.22681673375695
8.89104768840707 8.77895991975546 2.82906914778236
6.35864532218990 8.87021209762374 3.42080492464243
7.83573588135624 5.96883849686982 6.84028107179621
5.35231344512234 5.91210641479269 5.57080823176692
5.66331297302169 6.13964332489351 8.21356978382904
7.80652551960287 7.37439226763600 11.5533310001904
6.14978073861216 8.03613596026344 6.32715993363953
8.72687422006028 9.79425230394641 12.2563080303117
9.09597086322864 8.77729024723217 9.70480008173706
6.57897237364195 9.51465889309190 10.7199528037657
7.62698457714580 6.54555329632881 14.1085577313531
4.99878786515760 6.65212722662605 12.9305823055893
6.93772511753961 8.59204866548314 8.53285179496087
6.66994219265241 8.71317483990653 6.60723133496621
8.33292606417261 2.53792136382456 1.43577463681096
0.403801645680067 4.33507219399280 4.67034684816952
3.44256694346290 1.24367989264805 9.21951784265181
2.21830445041037 7.30121658891923 10.7605370604714
9.63920456778092 1.34637295137050 1.44903919082263
2.02487005845986 0.423389332391826 0.239140079235056
6.25453846670279 4.12770441985566 12.4459408434340
8.94111795908475 4.70118885544098 8.87170897995910
==================================================
Total energy (eV)
--------------------------------------------------
-777.148685398763
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.16776573465393 -0.337914530252085 -5.643699870410788E-002
2.48990894915177 -2.04187156177226 0.561815418545971
1.62156986312874 -0.135369483039867 2.21165613501914
-0.427627419689135 -1.28119714284095 -0.120029193208576
-0.625402487934670 -0.521027281661183 2.01463958877742
-0.383707175665701 9.331090965527995E-002 1.56058868080184
-1.40552539434984 -0.464247208257859 0.883059762641580
-1.74053692873252 0.770561112457826 -1.23274743887998
0.842274617451312 -1.60983585589908 -0.447674065269733
1.69179030395298 -8.139948366346900E-002 -2.18537896105700
0.477730464036393 1.37971514149269 3.59920094723813
-1.25098864576961 0.868686296495003 0.863336025944639
0.808849549684596 -2.34116845671392 -0.834685794827058
-1.73269867263662 -0.856779867792507 0.148984210380990
3.31713323991817 -2.41463176208664 -0.435676853482825
-0.143944222482524 -3.02540030451294 -1.03895292704847
1.30512264629338 2.348727810955495E-002 1.48054302111133
-5.07915937628302 -1.71856668173565 -0.631254698138499
0.105832166349824 -3.69866900823981 0.513995090302761
0.387910278550986 -0.714546700931251 0.523581887281699
1.43821066023365 2.29538271336789 -1.42455576372145
-1.19234948435680 -1.54105663609640 -0.137436794008987
-1.15042547518907 -1.776562064242737E-002 -1.00893619298828
-2.25036367997318 -1.12434754685379 -0.524256574520394
-1.47299544881817 3.05660388316686 -0.317597699425037
0.248516057393827 1.00747846222970 -0.724852860106058
-2.04015528849628 1.34623228393868 2.35561732974608
-1.28388195063170 0.314321192402184 -0.933838683929270
1.03132158012882 -3.04685009509567 -0.593006841531062
2.20842775212066 -7.146572883899978E-002 -1.30085271386854
5.288119354472315E-002 -0.875243668165851 2.48125535520422
-0.539357553830074 0.488609696337023 1.57705678651572
-0.442868563351432 1.24275601961352 -0.871880255739341
-0.632187474328931 2.64142702075757 -2.04436647956966
-0.510374951405931 -0.833716040863399 -0.751247428501271
-0.130112440143347 -0.206463040611548 1.02380620060871
0.394222057204554 1.07666906836068 -0.917972527815387
-0.340895195785606 -0.287675757469797 -0.900237215676591
-0.744333003166614 0.416103856775880 1.65987631722986
0.949345495431784 0.973659391443005 -0.957957333734082
0.708796059329282 1.22011218960584 -0.492573297905345
0.100077260667937 1.60806421706829 -0.706408667674891
1.25735164330838 -1.14595958519282 -0.963656833137916
0.117874750853761 -0.902847934710025 0.278995852472486
1.69763042438358 -1.54161147824329 -0.474046836980571
-0.183099845571905 -0.616836295083024 -0.671171976598085
1.40842039837265 -0.407828027716047 -1.03424398530538
3.07713710903369 0.728758244658434 1.55895768615737
-0.386975553683199 1.22326679872302 -0.617352247790169
0.498102939236811 -1.07835008224559 -0.719728907531544
-9.032868437986556E-002 -0.355097220319306 -3.11930701620573
0.354203752202599 7.493697882882480E-002 0.141717900019279
1.23102688740253 0.589516382971717 -1.46120647940373
1.09503699276427 0.310624154651037 -4.641178342053975E-003
-2.33069927142066 0.802749131259802 3.20575996494610
0.315849434717969 0.558521292718354 1.11422460395928
-0.193771536898566 -6.387135863563108E-002 -0.525077937130724
-0.112697076548299 -0.471164579999307 -0.244824429301589
-2.42650296602326 3.81972983278249 1.83571146279685
-0.596467525407240 -0.380827455393144 -5.851829233028830E-002
0.257538613417080 1.05295024190405 -0.132782055124681
-0.489802140944732 0.504690138302215 0.234949640020063
3.517604296476731E-002 0.476329676184674 -0.453212228497456
-1.87464877822665 0.428853762448018 -0.245921078265786
-0.473904249923745 1.41598004803768 -8.696742243108205E-002
1.49771163929999 0.508624848359278 -0.920465762532381
-0.770047700220608 0.623495473509667 0.720613620557139
-2.41743581292184 -0.759845616099609 1.12828345642711
-0.961434910362942 -1.18305016725125 1.403954228869527E-002
0.421943441348938 0.174503050358127 0.911335679536378
-0.234042713144381 -0.669465104306264 0.296291514302354
-0.544425386451019 1.721027998197034E-002 -0.504077840650103
-2.282824469203698E-002 -0.444168488225577 1.19953838186910
-0.658652090873800 -0.659484934592574 -0.478336996092344
-0.283233479308202 -0.695263213661578 1.18872065524471
1.47836022111615 2.02048344548338 1.05010547583293
3.33759481823072 -1.51162376245003 3.08668341407764
0.991379876763689 -2.495881346602634E-002 0.353445495465758
1.20402225841316 0.230122087447611 -5.810503951948297E-002
-1.03485048606890 -0.259452333110438 -0.896531584905181
-1.18285849123380 1.10501465322760 -8.767395136055099E-002
0.109739214040449 -0.332163602764886 0.756574807219983
-0.245820501068822 -3.69898773596795 -2.89915460848203
-0.355946444472818 1.71362413449803 0.141251584287116
-1.22708162283664 -0.377903327894254 -0.750304491194164
1.93711622457182 -0.579443259472674 1.55131173161147
-1.20826259999083 0.249645682754338 0.207934687677738
0.623809876953053 -1.08128019166296 0.303931560083180
0.514384875787605 0.681222134542770 0.260926798077775
0.696633168019762 0.436599060652338 0.283843204093079
-2.49411893924160 -6.575337648544198E-003 -1.56774371692065
-0.568430381211973 -0.494189095731897 -1.54250822010953
-0.268536405808416 0.317589247241388 0.179736243987209
0.542182286867931 2.074272470279732E-002 -1.51295821559445
-0.124348703065779 -0.730569423136873 -0.657716346653165
3.69389148580183 1.20915508670296 1.71298610823325
-0.476422529297734 -0.240453428251292 -0.364417018911572
2.61495369675541 3.45450617676206 1.42800021521789
0.345458431887075 9.595088935732689E-002 0.504504789612305
1.91148079819879 -0.187746506152284 -0.970304089695231
7.684077694072899E-002 1.82294141920929 -0.699278614141033
0.804861453991716 0.101799692762925 0.818128928019599
0.286324508625443 -0.124917111959434 0.463520925070067
0.128636883183821 0.447908495996519 -0.465937166378900
0.456980503616107 -0.205857445437666 -0.555691985797857
-3.21863541021366 2.39617009842754 -3.00991982105418
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-1.52276921268832 13.4902919597353 1.14301619600893
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.68477667227547 -11.0344884116329 -6.26188460511560
**************************************************
Configuration num. 130
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.140828917871086
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.80703792069368 0.426268773083002 -1.162061633605947E-002
-1.796726539369067E-013 9.83547991534511 0.219720302965267
-2.994185290636236E-014 7.023548705974226E-014 14.2249816447021
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.65228867716586 1.74732547240299 13.7200266054749
3.56102600145431 1.04273335508194 5.21084513291097
1.27674725403315 3.99544634096489 1.73734721129930
3.61352600957112 3.56250888868970 3.54060078185436
1.04700911116999 1.53049541330305 6.90194599660428
4.15037989077780 1.64906879009428 12.1723044952669
1.15907575672654 3.97918648772791 8.97143958411642
3.51309597784948 4.07785083972860 10.8572858611263
1.09957700911998 6.65364041987744 0.188262447341724
3.75698209851552 5.96570236745749 5.16934434734462
0.560297901520124 8.77565353379089 2.35692069147883
3.24572054686238 8.46411043660232 3.68401755273935
1.59926569399857 6.61433530143122 7.23627465327278
3.41364696207432 6.52998442294085 12.7183350848584
0.604836271154566 8.99222419271364 8.94660389029230
3.24721304007531 0.245949404811376 9.89574851416682
6.24485231131915 1.77582948599191 0.113605726956913
8.44507710862097 1.66736390589705 5.16380430376141
6.02398440559832 4.34814335357076 1.78313454319602
8.49687406364974 3.41369031150951 2.70681021245731
5.94293901757468 2.03948224308502 7.13379205285336
8.69167196147910 1.56954258633221 12.5391708122528
5.57006123231415 4.69865111304213 8.85325469156899
7.42172155654527 4.02539182848981 11.4153422294760
6.03755262064507 6.85372006874841 14.3442188641034
8.85841452512654 6.15583169841714 5.62310287446504
5.68520697198944 9.17421759196204 2.07539864932703
7.96364476423270 8.74108768613864 4.01326510845965
6.22430991655355 6.58793892360463 6.70753081762275
8.53489162939652 6.52588637130383 12.7260120566303
5.86044783405012 9.47328880541463 9.24093691243389
8.08795975376710 8.89611109129008 11.1160827360151
0.536574498322935 0.565795354821158 2.15313537124830
3.34779051338674 2.05796934642144 3.89758598691850
1.22211788952886 2.96148607125424 0.497131343529738
3.26690985825462 4.42146808265438 4.89503098479866
5.22037443147657 3.76279118486384 3.06131801195447
2.75213896323658 4.12162698815923 2.35565323135002
2.49331169889192 1.13543512536662 6.43238227810450
0.310960353653112 1.72319497685545 5.37519936505965
0.139298164751151 0.453679005791848 7.83974003450795
4.60116506433030 2.88200454247705 11.1278239283051
1.17993125974702 2.79729030396759 7.82391331111538
3.11301933771899 5.07277739950246 12.1033858192631
4.21240101932978 4.99300442604348 9.69996479184312
2.10085611005515 3.58759178299741 10.2504132947465
3.06519464182430 2.35989439754082 13.1082103183361
0.435816501054850 1.48892415826017 12.7757060353787
0.653600248284740 5.40219282890240 1.14460415173119
3.58686982366955 6.95437386972813 3.91589215232824
0.944953105026004 8.09026645951974 0.962749745387927
3.70267854429437 9.37066144211913 4.88833715744538
4.15006183765614 8.86740182569939 2.37578370176386
1.63102572853719 8.47891674767211 3.46736793837770
3.02184229197626 6.63363800181289 6.53381927484700
0.421541213576439 6.55590492889702 6.15882487449337
1.67641280282374 5.38431352994640 8.29712263142992
2.83812613322209 7.54805081519112 11.5524761416420
1.44246284850649 7.91892066981483 8.18935676654705
3.64529573468931 0.255202507437254 11.5319799487066
4.28295223509673 9.09828319724877 9.40881102009364
1.73547251072405 9.62482924239498 9.85251005804664
2.69487174788411 6.82445648969643 14.0788273495133
0.153806919931086 6.70150952143527 13.0730017656414
5.83212450799999 0.915319433099283 1.43536101996357
7.90348138241209 2.50449257707209 3.88594688739698
6.05912218861310 3.30674121265043 0.536345208367554
9.33326112118440 4.76120166954373 4.94538411713841
0.172947572530161 3.60839716185956 2.85034801814627
7.54029999976815 4.63171847030392 2.34284761241375
7.49397770295125 1.97592582666593 6.51068021842184
4.99628650696196 1.41328541725839 5.95623180813737
5.96994659345356 1.15184988201355 8.52507833635542
8.28975260859080 2.67971576439142 11.3857429901133
5.60809122581549 3.55166694257246 7.67936148549589
8.60083140923553 5.05544679308771 11.9754355146560
9.45502617987560 4.42264892701088 9.53683956483487
6.74559583485426 4.53306231626112 9.99347948004220
7.80696231358520 1.61642266585625 13.9409640849913
5.47099450357079 1.44208239069851 13.0634671767596
5.44451978680833 5.78451890403517 1.25005052338064
8.10591441561957 7.22404362298883 4.65936256203788
6.07544660475127 8.29445680618550 0.765360045321723
8.22446113548327 9.87691707069567 5.22278492048309
8.83430738108256 8.67418674825027 2.59023370649133
6.52886706900686 8.93663320167270 3.48730290496033
7.73633201592544 5.91811489688377 6.83647991762325
5.36938239760233 5.89496521578227 5.52864595020982
5.55482308558285 6.22099074883612 8.12096347245669
7.68340382478081 7.43837315503432 11.6214205573416
6.25050506819646 8.21249341938190 6.21972288487937
8.72179168478599 9.93442306297748 12.1149328597416
9.14912112373990 8.75618326269137 9.74687685798018
6.67457732119338 9.53933929485520 10.5979247463914
7.58024447794874 6.55057593117202 14.1311981369351
5.15163602911230 6.63889992492654 12.9401476704261
6.52544194993991 8.32443333053872 8.50711730786020
6.96367764032686 8.71174248588953 6.57210830180601
8.37989453858130 2.47549507931209 1.50794319964069
9.68931099153320 4.90032668510615 4.00856849608332
3.35568288358520 1.68170437776430 9.53187344936251
2.48697877241481 6.95983658806576 10.8994241118935
9.53389013900518 1.51937751103261 1.90746594792975
2.12590828650352 0.546768815633274 5.863816657033866E-002
6.40776903011403 3.81592295412722 12.3649084706921
8.82914537467239 4.95078011614313 8.89592981098917
==================================================
Total energy (eV)
--------------------------------------------------
-777.669014622919
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.69375425488742 1.31658172158148 1.22257981574954
1.22455513504811 0.921927975609853 0.728658930350229
-0.501331180617155 0.110566097784048 -2.19160854076526
3.16903406011241 1.08291123968279 0.926482797839955
-3.23930378499455 -0.678748110418559 -0.497872468192035
0.966262171369081 0.659918086644680 -0.407980263403788
0.231216811661008 -0.412406680849527 -0.568226554286167
7.235686209233202E-002 1.16825012363209 -0.186626553728900
-0.102558640542952 1.65441935733643 0.955361801836178
0.934416410814657 0.156336855469155 2.37116985004660
-1.84173156112057 0.852660652804172 -1.28966354177710
-0.303076913449619 0.629267222662200 -2.09182906893356
-0.150882380958336 -0.190925175356035 1.70170701907613
3.84053381813978 0.390254230552683 -2.23868217664543
-1.89865277780260 1.28987934426906 0.932174547473504
-1.12845747254945 0.567958100938230 1.19902541249463
1.45713875658446 0.303376452054905 2.65755078564824
0.809213041635938 0.634307812431131 2.05929918869585
-0.298400925262530 1.11826678728818 -0.232918553409309
-0.750104956790456 -1.48117208402411 -1.32719368402105
1.56781748847062 -0.311366932100363 -3.870785004285161E-002
-0.459369388420104 1.12118160819965 -0.736787795628142
0.279546189054927 1.72596299719292 0.349763833700284
0.936189585570486 1.23912736584757 -0.992875283863665
-1.89202556518403 -2.00622033019057 -0.516674510615200
0.353875886560205 1.12523782198770 0.724052839417082
0.653754667830720 0.470032070673785 0.259679541408965
2.33391734556188 -1.41759441832924 1.14966513540874
0.389191490741173 1.13215455303166 -0.665488786761580
-3.16808998739160 -1.71466233575895 -0.456107885876696
0.294525031860676 -1.94419969554049 -0.871132007995680
4.882697936986203E-003 0.531829709259214 -3.78661761463304
-0.365308190808505 0.819000961160074 -0.275233485385467
-0.437708335471668 -2.65610640270385 1.37127596673137
-0.102858353566368 0.145974252707671 0.736187713039844
0.116790058757496 0.816473900955611 -0.187206960869888
-1.91015809051681 -0.130783738999813 0.542696893743747
-1.36297135487845 0.634038313630411 -1.51823484787581
2.01736302754481 -0.945013441287255 -0.800557630293354
-2.63360828399095 -1.29775490411403 1.54044438227561
0.506820496353478 0.104477767597976 -1.64338059461563
-1.01209047486157 -0.711850084593706 0.477005700420581
0.460868195828996 1.75639262228065 0.694452886076799
0.242005447089160 -1.28254535354481 -2.893306525354149E-002
-0.288383294905465 -0.839609415538491 0.137115801089725
-0.544672086886872 -0.378037782698269 -0.377087670355639
-1.42515980803225 0.167283937649152 -1.499905125075156E-002
-0.546437081469740 -0.180505141042099 -0.567139071894762
1.12085654546651 0.418046510909717 -0.235401151234090
0.240610843638635 -2.47545875137263 0.380319503384254
-0.194133560300658 -0.513650329133838 -0.596290102001170
-0.165804547524718 0.965170232931932 1.18178001679541
-1.64493169646235 7.086980441102035E-002 0.393946418513630
1.47881018846208 -0.429132827036189 1.33033470110373
1.53397742535725 -0.501291928295502 -2.35453586051390
-1.55529423099872 -0.779687405675340 -0.506163484077387
-0.772739786938994 -1.06350896829582 0.359724490564653
0.751128291928083 0.487687186358625 1.33261713972647
0.618682172480376 -1.81559376262556 -2.00629749444971
-6.730375553819112E-002 0.646212518512735 -0.512704444911548
0.767619096298475 -0.603568475821202 -0.746963249505401
0.864891374970573 0.801563613022843 1.97363914473964
-1.04015985861276 -0.840885881257470 1.46952248487533
1.48666345616209 2.077122863474246E-002 0.516052058306706
0.318371464642783 -0.386900402190082 -0.132211930747078
0.154849570344153 -0.525148553247490 0.684543248511952
-0.438797803410678 1.07914597449595 0.529087936710675
-0.586941701832672 1.28940922636971 0.476988633115224
1.14788498969371 -0.482058264826046 -0.204203211435362
-0.704140489131296 0.729705513051668 -0.116580395240356
-0.123128151488107 0.442141643641878 -0.642466460256031
-0.439289394760255 0.545715114089184 2.319263473399351E-002
-0.157049995613953 1.27677617739161 -1.87267930041304
-0.233907592788753 -2.28184434629148 0.305338027981731
-0.302198098387544 7.444586350035244E-002 9.734318107872723E-002
-0.434039386774681 1.39408486190091 1.22899734946983
-1.66471822213532 1.90161993120738 -1.91907142978239
0.303921891885984 -0.267641580117406 -0.515759605580934
1.55284920893615 -0.554804647932814 -1.20133839370923
-1.48957550316905 -1.49721532840076 -2.40064075492455
0.163916467804517 -0.164351880131581 -0.113666935123838
0.606309091356359 0.522121770636191 -0.769222269154459
-0.277420674564687 1.82434057560813 0.828008377256971
0.880775418683847 -0.459802549621321 -1.46903793700669
0.381342909748236 0.435662521607413 1.70442796351509
-3.72514173911728 0.576940858939506 -2.33222882665193
1.02925534724299 3.118336624410025E-002 -0.644417952886042
-1.00036159586294 -0.323394869939478 -0.672499112741755
0.494016631116073 -1.15293723780999 0.742691197594547
1.18710146729003 -0.431777495886145 1.07217610104747
-1.66087167551110 -2.29315589844205 0.356517963617259
0.338092503446221 -0.125975982317029 1.12634676041767
-0.668883184168828 0.279118058027598 1.19131170154541
0.896733663144272 -0.110012781499261 1.81286804389702
2.62488749722226 -0.857910168141395 -2.12714131733752
-1.80901211859967 0.568473672218590 0.953938978765346
-0.342497754531999 0.967184965934202 0.191830844404564
1.32849633894164 1.14591456023044 0.724747608115635
0.650107232546373 0.499310581143716 0.699115564123894
0.125206889367894 -0.333843076672513 1.08538506087740
2.610305522524334E-002 -0.544071244039801 -0.443824945866811
-0.596377947514499 -0.537456571956504 -1.45166709205475
0.404131959834759 -0.590420256461527 -0.227610699020270
0.171130055656175 -1.13685101956463 0.741725443292335
-0.914066395846781 0.336304627644180 0.870244228741141
1.20224193771753 -1.32160157444114 1.59240915514185
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
8.06924910712696 2.23617043359087 -21.5211155677356
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-15.7576933261293 4.33681328202043 7.31802744589672
**************************************************
Configuration num. 131
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.140828917871086
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.82297883384827 0.454283444670036 1.129362698817318E-002
-1.494274664889571E-013 9.82724978844962 0.218743533212791
-3.073857249442469E-014 7.095026919654625E-014 14.2085506931899
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.61808401233292 1.76026313621961 13.9088539379063
3.64276103963664 1.06140235085585 5.26928362401320
1.28100648913185 4.04352223302194 1.71645245332419
3.68731830542695 3.60997483579562 3.60778784423676
0.977956579453439 1.50345265972832 6.89936367593239
4.17805445642128 1.73513969506524 12.1579957562485
1.18801646345374 3.93536403420687 8.96560933051528
3.50819714690591 4.10368531502964 10.7865931844401
1.09097779196072 6.63316498794878 0.249370727643670
3.79637664679031 5.98615972957360 5.22530554020241
0.482817990075566 8.82417496059400 2.33187681923968
3.29385577161205 8.46662959765287 3.62527742540848
1.63319160403952 6.52448994296495 7.21302039116455
3.66798407742857 6.52894566813725 12.6486166227451
0.594636399841172 8.95996620071786 8.97977184482740
3.24846467629576 0.357839109168330 9.93032197793708
6.31190395958840 1.85899534842885 0.162357076751561
8.43721069529060 1.60981552177331 5.21911560468337
6.00933002962369 4.40201019808320 1.85095447827096
8.43930102097130 3.40554810583964 2.70126556000009
5.92478905984641 2.03409828716617 7.12184139576727
8.66442722654527 1.56709884459882 12.5360986761101
5.64620552418269 4.82338625884598 8.79126142534434
7.49522807117810 4.09165770604429 11.3626785896672
6.01196883799290 6.87957223651059 0.191541002280512
8.91686857160701 6.17440924517486 5.68046530014145
5.61369435675127 9.26687273066502 2.09848255955427
8.00059506212638 8.69915347451115 4.00751646052889
6.23803837157202 6.61112137346382 6.62768053308186
8.50556580412712 6.48705765224830 12.6706257933209
5.79670029167797 9.52502011171681 9.25831724244892
8.13747359154068 8.87472305296788 10.9505660469389
0.492992516064754 0.675562848012485 2.13746836492932
3.34413447438009 2.01973072519537 3.94898314317202
1.17886722827132 3.04716756793042 0.514349258086590
3.27075343532451 4.47060683808050 4.91150913465129
5.16958483161735 3.93058477708719 3.13512196616154
2.67660261225747 4.25691267314769 2.48262315085874
2.55230308603022 1.15441263448672 6.49639959258572
0.103178335267826 1.78696821853715 5.54590424785892
0.140109976403071 0.447199147254973 7.72365496796229
4.60285553263605 2.87740468867598 11.0476962575245
1.33085778975192 2.79312551709388 7.90202387463032
3.07617892170839 4.99103672494206 12.1398332231776
4.23158333933465 4.87885683839776 9.63645573350691
2.07425337282807 3.50779603481837 10.2513423428223
3.03486504825611 2.25716707496719 13.2009697825342
0.365405160892165 1.51297616410227 12.9314551339369
0.570465054582066 5.36179991301831 1.10613076136068
3.62793039521768 6.85718123203167 3.89423397202678
0.723863513888429 8.09108153382084 0.897266552029909
3.71362771237602 9.32502792378983 4.98122890115963
4.05897005116618 8.86676387967554 2.29504411073947
1.71518820092178 8.40298397920414 3.42799371771820
3.13592938392995 6.79051158867294 6.55625123135228
0.412248071325932 6.54255717790909 6.17485025756345
1.58649175724139 5.32191900117472 8.25283947854027
2.96770620506347 7.55942381505836 11.5981528608538
1.29649251054817 7.94574871888953 8.00932870890456
3.70800866412575 0.320254936695522 11.5013198485656
4.24699979396446 9.22962246021396 9.22864205566749
1.71898625908643 9.78002493012138 9.89477704818760
2.71024134450215 6.75622486131686 14.0346880232641
0.135483308048197 6.77077450614715 13.1156644308844
5.83702834050927 0.978234663089364 1.42672140899804
7.98589412703522 2.56260478224189 3.96351028897567
5.94143824279967 3.45865266373226 0.503631507851107
9.21516959752893 4.79816349749598 4.99229809050199
0.143649506680987 3.53374614287688 2.78179651146886
7.46176976569232 4.69837911077418 2.43628334753204
7.42460651958708 1.88536299857732 6.44465169824939
5.02443948839274 1.41923818642487 5.87484309236646
5.97054228475469 1.20184513285849 8.47834817064431
8.21906326645367 2.62059820202599 11.3772284257093
5.55140264432278 3.54293194951579 7.79052874012383
8.68407498271083 5.11941854159603 11.9036082192370
9.46386132047926 4.67322823654155 9.46684114750265
6.77483679509605 4.58722741691188 9.97801232110263
7.89463312320325 1.69283789480536 13.9465852830316
5.45949659820863 1.32775347649411 12.9278833346895
5.45475374961103 5.82526102496263 1.31362028762774
8.16812781794213 7.28418848757282 4.68740801698273
5.99810870803801 8.34442937505495 0.712134206092506
8.15348250614076 9.90467577303180 5.05023830733738
8.79646625970822 8.63458167314416 2.60156040412460
6.44213878289595 9.01812640857712 3.51659540396705
7.75038709766905 5.98463897094254 6.73350282583625
5.35769191399776 5.94866534159489 5.52818929841359
5.73159743016734 6.27513928263925 8.08463079771302
7.83860385159887 7.47841625599097 11.5968997543993
6.13157212177810 8.13004372745105 6.23514714741642
8.67867949828256 9.97941832774942 12.0282768457991
9.21241430997525 8.71271003604507 9.79324035767659
6.63873455370104 9.54997053520964 10.6685902708467
7.55512394577192 6.53610831434580 13.9529394964876
5.17514126248031 6.62787942686388 13.0173335010965
6.51092635073548 8.69416166145521 8.38838380785917
7.01143808101296 8.70219253611985 6.47054501919404
8.48685345722407 2.55663153087968 1.49258326570329
0.270899555191543 4.14806624621571 4.57287136818204
3.50569398544604 1.59272391311675 9.19350076765095
2.68453187789394 7.06895573647840 10.8230854742105
9.63690136216212 1.71378943375325 1.65232685270250
2.07627750945477 0.555688736123938 0.509873661685728
6.36544058342611 4.24615821532660 12.2128691208361
8.74800683396585 4.92614957933026 8.88948231289413
==================================================
Total energy (eV)
--------------------------------------------------
-776.344553905972
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.77773451232315 -1.46288593917333 -0.749442016112665
-2.69889857485078 -1.44025671804599 -0.648992815732023
-1.46387758817708 0.301936930106167 1.26757455255244
-1.99367057643891 -0.862995113319030 -0.141390791181424
2.27190623509456 1.82723358930390 0.531341318733048
-1.43339320285773 0.286772428685612 3.700997847686471E-002
-2.10625018152996 0.375108140604305 0.931059862441283
-1.04636226703156 -0.697187970654506 1.95539160739927
0.608532389608839 1.98822013340641 -2.28088948561200
-0.563248579500979 0.954348447025545 0.726280140964772
0.843635717937300 4.253242185291770E-002 -0.515194711052799
0.147250486942238 -1.48332044451893 2.43707919647879
0.786506285864796 2.31289380066228 1.13538127626005
-5.52018600887947 -1.70220593543840 0.922183445460182
1.06982167405810 3.27617106364784 -0.654570769265040
-2.393375901997471E-002 -0.554884072000149 -1.01825835927546
-1.49110449657677 0.250004135378406 -2.84555552495347
-0.632382067994044 2.12212418220440 3.212090899392521E-002
-0.975521178838100 1.39220340892951 -1.32208176033237
1.50544221272591 1.20952964295631 -0.160001946823850
1.02205393882965 0.984542368071626 -0.167483614889467
1.64106844794914 0.392326481428996 -1.39376953273308
-0.305234383466186 -1.02286477030998 2.00751398744766
1.02477074317090 0.299464032756412 -0.673563431603557
1.16481128280681 -2.47758760718823 -0.615474699116965
0.103871723944444 2.75026360158434 -1.23535664245662
1.32382082414654 -1.65936674918102 -0.624799501421728
-2.37968038897663 -0.271933993971215 -1.23166583806689
1.71678558493683 -0.177889292797515 0.421435570726663
2.23417098487613 2.10169726527149 0.896817741320230
1.85438884420378 0.483177841782996 0.581439709327485
-2.01062889303820 2.64289137891750 1.89590249701423
-0.945871377253154 -0.839952553399815 -0.147126513656520
0.348537604679685 0.860915835794447 -4.249738104095714E-002
0.254772357316791 -0.329938707519094 -0.202430766031881
-1.856285193753338E-002 0.417706801211338 1.34583800244999
6.823842379290355E-002 -0.841017640816902 0.147738069743780
0.183598260245420 -0.669992608058664 -0.543979352193480
-0.772397863321163 -0.186509748134050 -0.888992760129761
-6.823387899431711E-002 -0.924604787472552 0.170073114718621
-0.752326098536312 -2.74835460419580 1.68792072674720
-1.39034591151768 -2.787119061797689E-002 0.935268889013332
-0.700913024777977 -1.89960731132375 -2.33207005979769
2.01925080839965 0.621001156217213 -0.967499511001949
0.710009995731895 1.77906408896623 -1.69841854622632
0.245212397062491 0.453455016578238 0.172045091554492
-0.357168457756406 -3.641779182053099E-002 -0.661958176746541
0.291528807707495 -0.518985484381389 -0.286830302583500
1.02355607335659 1.22357734659752 0.225672671979576
-0.211492278315445 1.05767583882789 -0.399836660289248
0.848215555658701 0.498691190690814 1.00012971578011
-0.547983483231382 0.226545655044157 -1.21358798911328
0.377119397745655 1.05339645505467 -0.608894447179155
-3.11407957848404 0.994500426510886 -1.30726821418313
-1.15809807411762 -1.76328036245575 -0.893827141074756
-0.401350835043984 -1.03253766816958 -0.801116197726393
0.979024739510255 0.551274227591222 -0.293409810570103
0.830850019821880 0.388749335860155 -0.308557013465966
0.966569229177308 -1.60043812394142 -0.399609520563058
-0.604317043304097 0.512592731695136 -1.02122719586898
-1.49611276045099 -1.11204345510605 0.924974677375911
-1.60401318022513 -1.30360416231179 0.115267736260223
-0.300657699279829 -0.756973245799379 0.154957350640071
-0.864248064079403 -1.80234892230993 -0.541437562140785
0.180515067950638 0.285722467298497 0.101082885565595
-0.503390743771834 -1.00351556199647 0.393457101661149
0.477960152852812 -1.75337953247596 0.372729289818215
1.07715147568982 -0.933678688833102 -0.103126201169601
0.538489416683725 -0.262031869371315 0.413549948335665
1.26537791910328 -0.796669358549260 0.187039594952178
-0.471171543326919 0.805329968355832 0.732039438921488
2.53843591378103 1.69942217964142 2.09799456959146
-5.513925581422141E-002 0.312992458487832 -0.181774012375614
-1.01215122300231 0.506271477177057 -3.617806200990391E-002
0.417372239643278 -0.580385130701100 -1.72674113896299
-0.355743392228161 -1.50472786872986 0.110511223171334
1.12679149958306 -0.776811542618669 0.547788740218787
0.325513709606921 0.158154027066916 -1.51019864367034
-1.66440398572196 -0.292705051259347 0.700597049518078
4.10658194927755 0.500442225240778 4.34037359781287
-5.739796240590886E-002 0.606819430747043 -0.191090360830706
0.777663799547886 -1.09765439971829 0.243419110797311
-0.237742369434857 3.08258931344437 2.28678108279769
1.71126704371981 -1.210795352117096E-002 0.691102911105825
1.43125112187146 1.16555440321811 0.815433444194278
-0.707789312979307 -0.386675804162046 -1.74896621952919
-0.250699040360369 -0.619329274256904 1.21606340514473
-0.150414818621945 -2.05834445449684 -1.25176989470512
-0.751153114210433 -0.799758246988597 2.00404204438332
-0.445441466245073 -0.544673692179371 -0.374324652244036
3.16581103211860 4.21614817269774 0.713384996221367
0.374641960724091 -0.987008626651293 0.236743904981435
0.657136564777537 0.296990471837309 -1.34707177153750
0.224513998270438 -0.779069134161019 -0.796560501892519
-0.940084522243772 -0.604073894299824 1.19886300279534
1.34896183843853 0.509641819622006 8.803842470008269E-002
0.698270866765164 -1.09415209007513 -0.696257628189505
-3.03112316562678 -1.54856150595743 -0.695312734912375
-0.420127720301823 0.153434046210237 0.142678350997089
-0.772907986623995 -4.532843931012079E-002 1.610197470328033E-002
-0.281501869007490 0.494009736036407 0.384548087353008
-0.246248919261647 -0.127993452830098 -0.671256908507662
0.799597750865968 -1.34236099562265 0.753180035850672
-0.300545844257508 0.720286211131528 -0.744650509645414
-0.517955179341614 -0.221630673667402 1.09219657211255
-0.388676083943343 0.208131184734853 -0.641948664491975
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.664579674947159 2.89339676472838 -4.75168444664895
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.59813009081443 -11.4029626014387 -11.0959549605975
**************************************************
Configuration num. 132
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.140828917871086
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.83563525097609 0.490222414042021 1.506229700570341E-002
-1.440780453026003E-013 9.82785348226373 0.219171649173866
-3.087111732824979E-014 7.130284956619517E-014 14.1929253252166
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.72857540293133 1.74607999271566 13.9876314121952
3.61184921388209 1.03151598909247 5.29641737284907
1.21563984834345 4.14229263458067 1.79734121577438
3.69743371406895 3.60173397357082 3.58072253708960
1.01561444487722 1.50668936497651 6.95314927256598
4.17317273701790 1.70077872398792 12.2212160501481
1.18694246525880 3.94316458316409 8.93088961842531
3.44984419078865 4.14473557189075 10.7854628335946
1.16708447730073 6.78412868417492 0.203531481014212
3.80252426510239 6.03808878015840 5.29585078376267
0.494186772624117 8.84418123241768 2.34234496463556
3.26225654920593 8.44721000753553 3.75332652092810
1.63977897236304 6.60862911898147 7.32489198339202
3.58192722325395 6.49411234700178 12.6167536250396
0.660561718519378 9.07512671380278 8.97639529609503
3.24417141917161 0.485242017213895 9.83948653477775
6.35273614449035 1.91732937883524 6.072733834815267E-002
8.36547813182681 1.66414164772745 5.21062977323755
5.99424124190174 4.47546969936551 1.80601466138791
8.53517584635872 3.45738251273475 2.69790564826451
5.96516157063487 2.13484538527520 7.10925015812408
8.75369275191868 1.56451572510551 12.4428847628636
5.60807100748702 4.83175383766493 8.84561962995714
7.51222047429153 4.14426285781998 11.3038350010218
6.04754560561730 6.91658103946229 0.226168122968201
8.95788443812534 6.27663143723596 5.63173689079200
5.59337670881792 9.36425819097551 2.09722675550294
7.83533151844573 8.67712501691500 3.88909626095596
6.31874845847524 6.63491640871901 6.61258894023153
8.53834343300130 6.57561878960696 12.6679090430654
5.80756762649192 9.60935948050757 9.16174081620676
8.02159549958658 8.98225971561964 10.8767847785438
0.484971578645552 0.585762551721893 2.27784163897285
3.47554773423136 2.03066128822859 4.03447608078628
1.20476063691570 3.12739874346933 0.452641878781328
3.34791940797951 4.53840279524469 4.99038146454373
5.17725157057819 3.89802727567429 3.07988174570236
2.62236506740876 4.01509635183362 2.43955533395043
2.47305429406740 1.15202114769944 6.40335565068716
9.031928171657311E-002 1.66373790173295 5.62270706825585
0.182785354090162 0.345718617211495 7.73116693236577
4.35717177454529 2.84361241262355 11.0799088878854
1.39187135828190 2.77804868467415 7.85589842600291
3.22663260882610 4.99726517342305 12.0596173805170
4.12811975831033 5.02110854596924 9.60101283629027
2.07492919244758 3.56009750515655 10.2293503692910
2.99291378586263 2.18689477927076 13.1668152090125
0.440107229169012 1.42107463847213 13.0415969467917
0.729820194543493 5.43791547742181 1.09649166751363
3.55793536197700 6.89212380043056 3.99926399152688
0.701834755627465 8.20856475549754 0.774868769811184
3.69246858703454 9.30719110074111 4.99459945971594
3.99714235068710 8.96843994048732 2.35220300254451
1.65312266466730 8.43405493637455 3.35550890380910
3.08835210153890 6.75060307606604 6.45949486620683
0.522283254221981 6.28536202694630 6.14746308695243
1.63882143835279 5.29238931775175 8.20709008655979
3.05294244451994 7.55891370456797 11.5489894250611
1.28800488545653 7.87783399286119 8.08214369242897
3.61794688424090 0.454637378835533 11.4485667813798
4.17542809984500 9.24061998022009 9.28754602442648
1.66163310793310 9.75637776498190 9.98236472215607
2.72383697919023 6.61748940785319 13.9877209090039
0.169640846100488 6.63316288177710 13.1378181048379
5.90556370980713 1.13703729436917 1.50285691044573
8.10573973286540 2.56680017109924 3.95586608437175
5.97940754692004 3.38603131714772 0.638556375941018
9.29295059886163 4.78065445286922 4.94983451789534
0.283575345575042 3.41060220728586 2.88017216288796
7.51310164014548 4.68030535539735 2.45601136069801
7.42610004120408 1.95842026318681 6.45404374019540
5.04058357438781 1.45019527908677 5.99258466659013
5.88610314063606 1.27589084692715 8.44422080848641
8.21310974645665 2.63644729100800 11.3483755286124
5.49437514719616 3.56852282507433 7.71306565679803
8.62806396155927 5.13815584822318 11.9526831389446
9.55673079976566 4.93830270884297 9.56143570882889
6.95698854235733 4.54403237658584 9.83126788839035
7.83062017222032 1.54166250828493 13.8912076368526
5.56380028811349 1.46554248942054 12.9920023938766
5.54595158735632 5.88853424064467 1.35175539398842
8.20904020487933 7.25838931387250 4.57458579469986
5.98506088063686 8.58529825302707 0.737539667230031
8.26810438667044 9.84744318119215 5.02783442087612
8.89184615472191 8.64081818240627 2.62793882933915
6.27810392257187 8.92507768003307 3.48695750158335
7.84416966606967 5.94741443762950 6.80248324210191
5.47085768971856 5.73283909938502 5.54429213237087
5.85331893053343 6.36835884424411 8.24522796844620
7.93126064804290 7.45951761269938 11.5101295037712
6.12638074972623 8.24429830701743 6.25638856600080
8.60301820366691 9.96075710278904 12.0099625369661
9.14552479372771 8.80674223386277 9.68630210228402
6.56725341820869 9.51558029656715 10.6560130231770
7.57546414138864 6.55238491953691 13.8826783123389
5.15302969815459 6.73073684573403 13.0098789083243
6.41077810032168 8.61878505880703 8.27765621226469
6.72667457854177 8.95122382981805 6.57805207572441
8.42134095585368 2.53165226646793 1.62070266869617
0.281091861833085 3.87246310711903 4.77713535354110
3.16051737472046 1.79860327774306 9.43870964806550
2.56825187572925 7.37123801433374 10.6266124771049
9.55688416091158 1.50396033056487 1.97997225681646
2.13620460410436 0.595631158550326 0.659352190507204
6.37119818493611 3.99199289044196 12.3815429841502
8.83390881828206 4.53521870006788 8.84195146557935
==================================================
Total energy (eV)
--------------------------------------------------
-775.936574860574
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.10818354911147 -0.396809989032777 1.00184426259303
1.36233005587139 4.518244980197209E-002 -5.520379501006521E-003
-0.635346676845353 -3.64002632804599 -2.84199578494714
-1.75207466324813 0.373004640183016 2.18215179376854
-0.989188262712992 -4.946078463461101E-002 -1.34392092446154
0.150975830977798 1.20144545896290 0.165662458298422
-1.00878742815557 1.16463015959156 1.47906144553184
0.647684307719320 -1.25199282503545 -1.21684326893281
-1.25480419740874 -1.20704896346392 -0.418337689792038
3.12161915940885 -2.51954344776135 -0.897441540301351
0.207201320965999 -2.09060025879984 -2.06810620292993
-1.32562584358072 -0.170978728197483 -3.47508204536217
0.876159763649273 -3.04157169927740 -3.62417303447073
-0.209751972790780 -0.391153534779402 0.267479922078084
-2.36785842051852 -2.39945688198850 1.05825695802345
-1.77776060384159 -2.25220374776425 1.96031857740874
-0.580934555182626 -0.484227767187748 3.89615937219017
2.47831715538577 -1.45797105577069 -0.200693239470360
2.09873993919470 -2.22441204456727 1.98460633743415
0.853722698772236 0.695990810775857 1.05596155319764
-0.389295211189801 0.712488314458037 -0.175679737918118
1.23815925990692 1.18562190832516 2.64655557866420
0.342847632704140 0.279414822028293 -6.547375220733381E-002
-0.138017360309122 -0.843774554674216 2.20655368035360
0.607357428196826 2.56320022372046 -2.26898457636887
-9.436662649885565E-002 -2.63024503911240 -1.06582346164466
-1.71859330599314 1.41826555959636 -1.30864991541778
1.74289836858185 0.824282838192114 1.29090310229882
0.472893849596355 -0.541948872804341 2.04962451116417
2.81712537448798 -3.867742125603868E-003 -1.23185168623742
-0.539861104871955 -2.16972873676761 1.36828817425477
2.75418794483891 -2.30326577853035 1.52910872834731
1.45476306437554 0.305781048871416 0.854486798893241
-0.249356735067522 0.773261085794137 -0.646527557640891
8.854862070583894E-002 0.622532501070466 1.63662505970852
-0.484811314925048 -2.41948095132012 -1.78509560291513
-0.131810140602380 7.066342506290865E-002 -9.203858365244552E-002
3.15057463318810 0.432870697019385 1.27006288896759
0.421007308385027 -0.800230944836028 0.165556693545827
-0.865538932660676 -0.267906679546931 5.290627173220620E-002
-0.371302931779529 1.20205793400775 -0.670510288712549
1.23648397304250 0.379786225891701 0.159948415952356
-1.14320522131388 -0.206369959774481 -9.867136815826585E-002
0.200030241543696 1.41874674144610 2.04452821635307
1.93859398425443 -0.238095686985058 -0.655147529592481
-1.15985013235756 3.269986362057196E-002 -0.433655593172557
1.51662564938620 0.855624446150583 -0.335135109038231
-1.62391763187713 -1.19693047566068 -1.55573166331710
-5.911833159611974E-002 3.43665255388463 0.280278247338889
0.522097149388550 0.551917888457674 -1.51602579876125
0.917384678732823 1.11730805338482 2.13126029106671
-4.499691913572745E-002 1.61165892013566 1.41945045018042
0.408814638477899 0.331278676903035 0.794825901177221
1.19457972039137 -0.476677992658432 1.05206651881222
-2.43498350482518 1.09463161507245 3.72051781524555
1.18265111784792 1.46595901446081 0.718368312510720
1.38266089939309 0.480765240869722 7.256137081075625E-002
-1.52761310370523 0.297645380250615 -3.47290320290662
0.113501477039619 2.58712370561422 1.79464143344885
-0.135362726248398 -1.76452998953299 -1.46496260473604
1.30385413803096 0.109636580133988 -0.400769452662851
1.35861932443768 3.284109570282905E-002 0.819119198431689
-0.125292553709576 0.439265839663991 0.768142490149450
-0.501022253795909 -0.523450373594175 -1.33422431512209
-0.135886432604177 -1.57730487472990 -0.238419435229998
-1.26000200932606 -0.102159258261188 -0.471448276778902
0.117778350623957 0.750651695096657 -1.29089608993196
-2.77530464037822 2.42222693899142 1.35090039353142
-1.46648542725728 1.032479088669375E-002 -0.301194790665498
-0.499032489727633 0.207006003413996 -0.662121435746786
-0.163835661148571 0.654359596626235 1.00463769041497
-1.03606648634563 -0.204083190136369 -0.459428154219677
0.531038095026455 0.225262571929907 0.814948698331738
-8.181196103407659E-002 0.375862427959580 -0.347160506061660
0.351701637216931 1.88567808501892 0.416736819972949
-0.124291523124956 -0.899866522886915 0.295637478415500
-1.90687324788770 -2.99821956145440 -3.57893028857860
-1.70267677951312 -0.129005073977315 -1.00120556589863
2.52893384439203 0.230364349488154 -1.47763707226799
-1.78344060086969 -0.569104899466771 -1.74043079677374
-1.10723087850598 2.35109842281471 -0.510577011780830
-0.361397867059431 -0.382574331529443 0.301104092060449
0.652804474141265 -3.48815953807460 -1.06659330468295
-0.178018644799645 0.894032104230681 -0.171776352550560
-1.38427169268980 0.544681144483009 0.712781026507994
1.34431486402745 -0.483133874766931 0.190946461679773
-0.311526874869121 1.12994248757339 -0.868207499603681
-0.999306373297102 1.64345949089010 0.541851090583760
-0.415218172764124 -1.19751314375898 -1.48528718454063
-0.744344553471490 2.31081875461920 -1.56193537944737
0.339908705392320 -0.810613424795929 -0.184875954943153
0.887442831111692 -0.384955887492476 0.218994731601689
0.770901527053553 1.46665209751882 -0.706226290436566
-2.56342530954019 0.693647763016968 -2.27602368370885
-3.07744836895832 0.233072193952315 3.62436955371041
-4.526814393670216E-002 0.148919205742447 0.988979304596145
0.186465579487384 0.304139369561747 0.449261970893980
-0.176004934409593 -0.586079855362766 -0.244207244335207
7.958956988854614E-002 -0.366511505892409 -0.929597458067189
1.59475308859895 -0.389058655393390 -0.198461099643735
0.217071897243080 1.42828246712891 -1.20435428935711
1.72281203112543 0.278036364484671 3.14209175399744
-2.10705131387368 1.44276435285746 -1.10403712161764
-2.801745819929428E-002 0.534985636054775 -0.485765376382013
0.805639539023006 0.471759853643881 -1.23540435448871
1.89463496674151 1.77732234631353 2.51680700819131
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.320723065894630 13.4776192869955 -2.631183468499364E-002
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-21.1319330432301 -15.9328163396025 -6.07451683914894
**************************************************
Configuration num. 133
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.140828917871086
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.83223428934741 0.527271260210364 1.877178106666959E-002
-1.280901946304260E-013 9.83749038201831 0.208975056410979
-3.131020110006882E-014 7.106376926938139E-014 14.1861523071379
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.76897837695356 1.78512520144485 13.9483927282425
3.64495219159901 1.05244651543652 5.31688791616369
1.16552831988749 4.04096075485441 1.68499326489493
3.60314644882585 3.60185473302279 3.62157938897332
0.985943652899368 1.46161031873382 6.85072690966520
4.15168461157509 1.62682980974149 12.2360933573637
1.19510424521583 4.06310823577256 8.92033730932657
3.45673113234854 4.07366287972733 10.8337565091346
1.12198614765478 6.79315379820118 14.3103287444200
3.87606689368609 5.99466576604816 5.24732653623390
0.492962885405681 8.80462980505304 2.32643957922293
3.20868885656138 8.46318175343801 3.71452818215885
1.69896649891539 6.60107449434185 7.31310908987189
3.53092939792873 6.54438321806617 12.6141496707414
0.576320613796732 9.16734569320455 8.99718163399357
3.14934343029728 0.543753258631670 9.80605066089871
6.40703809714991 1.87370302468464 0.184762848135607
8.37116228858988 1.59387144682898 5.19271207195458
6.07471407065465 4.51995810748373 1.86522979643545
8.63591190470470 3.40066127747277 2.73569919752470
5.92357623834858 2.23108374760243 7.10447312456807
8.82524805011592 1.64329869430436 12.4502766578094
5.59369920723236 4.89977639409575 8.90798859175661
7.46462282058618 4.12263256068833 11.2767491473876
6.04377429423594 7.02029912351607 14.3016534908070
8.94920800428315 6.27204847142738 5.56541294328274
5.46786002091894 9.40102498374596 1.99130148176584
7.80370870295046 8.68101434684665 3.89102697541808
6.30465972396648 6.63150214151150 6.70850868130396
8.56506717537496 6.59562441070141 12.6554678538085
5.74875789166973 9.58824803494073 9.15340058627026
8.05051874607579 9.00780811568125 10.8560014210947
0.425937956007069 0.601008276210465 2.34008102684286
3.52043764637135 2.13326952801764 4.10559903719907
1.19556688675403 3.16120647289345 0.392739633039324
3.33557987136939 4.55463262717623 4.87241470944737
5.11151402797771 3.91564598998083 3.01266589191688
2.68171098362461 3.98923035310660 2.36266757615273
2.47980648945310 1.14478412430765 6.41489540437827
9.79406107432229 2.15145345333249 5.62672592066895
0.117780203764837 0.490032887029918 7.77162717917270
4.32364874638758 2.79698751634439 11.1389104897344
1.27263668553470 2.74989921398618 7.89441238101091
3.38310169865392 4.93615546189420 12.1662436676262
4.12715000184940 4.98982759416812 9.55682469739644
1.99954796734636 3.65930065615799 10.2935663802354
3.04072043043333 2.30552102467448 13.0866850933859
0.517666447618954 1.20699080468895 13.0590922877032
0.753799519857054 5.66597277966962 1.31381310383018
3.66797905518955 6.94497159778266 3.89445674431432
0.826060490014866 8.26738210449086 0.845947793020741
3.51591443765898 9.45665554548221 4.90554761218659
3.99165927619276 9.05770643671546 2.37830169616279
1.62108716544169 8.50793346044431 3.39020300453989
3.05365645934860 6.77328784328418 6.50039815542252
0.591201384477136 6.15976293213249 6.13285341206683
1.85375787954253 5.33486560506496 8.22278903812136
3.03129627079980 7.56160757483119 11.4734999466144
1.26618298862001 7.87419286087429 8.21761743907290
3.59629463467934 0.427766954596818 11.3264260864565
4.19167135364232 9.35911259301883 9.14785535757404
1.67998871320832 9.72405742989276 10.0999864412910
2.72151716745515 6.75128984093918 14.0048637035972
0.170660196172300 6.56464073991082 13.0452044098002
5.97762756061861 1.00619938150735 1.45282340324538
8.11571037652288 2.57106511723962 3.96824229270611
6.12097956724196 3.34642216799604 0.640784440262710
9.29196574024920 4.87272005674929 5.02208276352150
0.311120868083283 3.31383122176930 2.92525179443512
7.63969327499809 4.59907804740472 2.36266166500839
7.39513412203929 1.97862840215679 6.40866799656504
4.94900633956974 1.48031260046673 6.06424434400412
5.88969635579269 1.33800580286403 8.48682258811392
8.30081419220256 2.71030388748409 11.3269528506393
5.52911231699086 3.73760950348395 7.64419001544686
8.54647888422294 5.03512186318223 12.0704333492212
9.64854780366162 5.13515404276499 9.56477265124326
6.97234273221404 4.65591931311577 9.78264939508788
7.92518161591088 1.67306131608157 13.8306378687917
5.54322150833803 1.56982885101527 13.0684526436781
5.48486661593894 6.05626263995871 1.35742448661165
8.10924204858115 7.17268695425419 4.45352045497757
6.03444678823318 8.52690532685935 0.755901676245056
8.23009645327209 9.88081146250053 5.01448323017357
8.78835141613902 8.84913105694628 2.53358169302858
6.30296534810561 8.82023235450216 3.41213280501051
7.87332417561230 6.05636960643552 6.77565188150638
5.43205189515933 5.74779996247489 5.57506973531921
5.84383416620595 6.34114089810375 8.22749876847853
7.89208997253355 7.53363156701219 11.4110760655210
6.16545103150478 8.24015826788572 6.28254137106651
8.67859106604535 9.91887159591137 12.0168556592613
9.16054192581572 8.99377452315837 9.65650338504275
6.54322466822292 9.55901495824747 10.5075076074088
7.58107643194230 6.52770253036113 14.0361708378518
5.13057116063675 6.83318050883201 13.0456823681317
6.51152232994355 8.67618926785059 8.37364747090663
6.89714364985382 8.64163857996399 6.75939234315312
8.66473955686157 2.77657342047576 1.37070743517426
0.421626016885641 4.11648773703459 4.71242246690771
3.22481191508264 1.71348069366226 8.89979799523698
2.71664466909917 7.10848921796366 10.6716861296563
9.61309217212220 1.63582048714335 1.73557543448939
2.25013865832937 0.786938123099013 0.791608702478122
6.23256348036244 4.20168447105895 12.0140572797975
8.62396505461983 4.85187617820430 9.38004124097887
==================================================
Total energy (eV)
--------------------------------------------------
-776.487739412969
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.697140597723509 -0.774220165847225 0.272910198648065
-0.963684321238463 1.26074646159548 -0.395316238047097
1.35379241156595 2.37819967884250 2.37147973015665
1.54694058642640 1.84570275509127 -2.46926522728178
-0.482386220780952 3.02114626654156 0.806714321226074
2.29233277916927 0.512477865028357 -0.787507215264541
-0.903690269873049 -1.71542131455514 -0.228118530137458
-0.286603987361406 1.09711929598751 -1.88260706243308
-9.224786801862679E-003 0.563079555164340 3.22598818385598
-0.863484407263068 2.18592971781701 0.165201548468102
-1.54314534123299 1.42884249275709 -0.628747137343343
-0.285151148497657 0.214823682801881 -1.95506604773449
-2.39236508292463 0.562398254281928 -1.25408663804767
1.69617222079958 -1.31320515810405 0.756447787515078
2.16914331227376 -1.15954409083537 -0.226496798342888
0.427120533393333 -1.20276441161035 -2.63869004318110
0.865545549959526 0.272955539473538 -0.773504426583492
-0.708348618424932 0.416695803996320 0.198965514949495
-0.496741961489988 0.571246311589531 -1.25015849472268
-1.13265957038778 -0.492525114442002 -0.822833450761039
1.09539109859188 -0.746277772284654 1.44415013245348
0.163265294984782 -2.14317647493160 0.592873739345468
0.495664303964560 -1.34671821742547 -2.21243027714337
0.309717414894990 0.112558644033156 0.857926227802894
0.968138155910346 -0.412662488374578 3.18251309447172
-2.730940366680486E-002 2.21735781171160 1.11108478923355
2.99051909922292 -3.28354182427265 2.08436697408672
1.93523002792266 0.522619130479267 -0.249076808017387
0.725379797333890 -0.669302888291859 -1.31204036546446
-3.35267556504522 -1.24275641633425 -0.979445249469472
0.641170512732354 1.84719739488647 -1.94320620184036
1.391628457282496E-004 1.22052768269672 5.450304147411383E-002
-0.850037518876451 0.862142460203583 -1.64182201967550
-0.720545413557326 -2.33672327622892 0.288360068762128
-0.554378170320588 -0.215739760832447 -1.07118908376960
-1.29999324289880 -0.456951603163295 0.908650737800243
-4.466891779589339E-002 6.567262612483646E-002 0.497004980709759
-1.22510409308694 0.257966820659186 -0.688069171467039
-0.438662160912597 -0.502669816876787 6.500467004983371E-002
2.64748838992780 8.851233847653964E-002 0.517003475086881
-0.103020430558522 -1.52141063257523 0.796567718973202
1.91621920162963 -0.150570373345836 -1.29944514844741
-0.853792427347293 0.790436489188892 -0.234379983831479
4.108161265805014E-002 2.39246476112499 1.05931326784467
0.238777577548687 -0.983802174293599 2.06595211085394
0.149508235576368 -0.102001141552482 -0.175383450845246
-2.16934137344205 4.200571499489248E-003 1.96792604553586
-0.106205551556523 0.178147402083090 -0.892974818783720
0.650154117007821 -1.80687222479613 -0.170281605957468
0.379634920784096 -0.846926452713806 1.25547650786216
0.728943589752842 -1.10574017874637 -1.43265272403579
0.565123082191463 -1.02163758165423 0.495530341078952
-2.02106773216843 0.165357688450210 0.134356317124325
0.961951160487115 -1.19532468633995 1.23229561482619
2.25470557724480 -0.296384426484724 -1.66963486239022
-2.675503031887984E-002 1.82662415608785 0.572468917063856
0.844436378021876 -0.817761010853774 0.791163761534901
-0.113459226684912 -0.283250162465843 -0.448324742565368
0.426959316746244 0.567942131885579 -0.451556347790894
1.05769440177814 -0.275893315188701 2.02146396094301
-2.14792573712938 -0.586910092401928 0.895766800657662
-1.72134248031820 -0.378411891957521 -1.08112147068942
-0.657010369382030 -5.028894017935279E-002 -0.327688250397195
1.13567685708843 0.320561172457069 -0.504221500817464
-8.759584836876762E-002 0.939085153889371 0.705269741452321
-1.60001294681435 -0.429798191485985 -0.983633872077679
-0.399764203123466 3.26681922371301 1.02574349601584
2.36017872735916 -3.54374731492232 -1.98434945440196
2.05316934828630 1.78192716693089 -1.23709312061931
-1.44281882110735 1.40864253945275 0.129832024165709
-1.20833277147621 0.693808530374143 0.946860387857977
1.10903415755643 0.419276313442770 0.418414170148918
0.462449311965700 0.137908973804826 -0.500193971025240
-0.125764877787702 -0.678534084360446 -0.217026050740109
0.406635756377488 0.345770954605966 0.506774300535903
0.317868605313472 1.96863433403407 0.544134405929925
-3.73023861253662 -1.03843911193878 -0.889414388629763
0.272127632779187 -0.727651305463345 0.350305030288695
0.190818633842739 -8.261358415489761E-002 -0.232901152655493
-1.59943160221418 -1.41478892362292 -1.47620374561939
1.17110590062297 -2.34013787282322 0.202447427433978
0.864962597336807 0.491670055399595 0.601733563274842
-0.263995748655977 -0.480489025739922 -1.18994729412618
-0.106551732728174 -1.58594572967453 -0.644699684714493
-0.833730753292992 -0.600293197415569 1.69356696511299
-1.65658158035627 1.03395272265964 -1.60331034875157
-1.10012359648781 0.845238795922748 -8.547399804264268E-002
0.986934564955902 1.36012589641059 1.30728138187124
-0.700242884184826 0.308324070250763 0.112029005620276
0.571275907655730 -2.38177366560362 1.93448270623940
-0.234248036650647 -1.63000612919587 -0.233460449887214
0.482769114703326 2.37838853855816 1.18698338685800
-2.16866256906888 -0.253610261827205 0.773840945449941
1.55842373341937 -0.403357533686974 2.36650311363081
0.809693773082225 0.773752307415581 -1.79484366628447
-2.27820830290889 -0.126011168029695 -2.38902351423519
0.259943487787025 -0.384023917247845 -0.435365454706372
0.435020505611809 1.02185600394542 0.197616321561236
-4.818936120797862E-002 -0.476782420820434 0.485525114254405
-2.46376933488302 0.508264696894792 0.622516724850922
-0.200268103440928 7.022513774171979E-002 0.790888548887404
-1.061570886162706E-002 0.285941426329132 -0.226935506916225
0.944859190336512 -0.990672101936455 0.978742283638541
-0.176596929256474 0.524316833384109 -0.730736951655636
-0.478860282116314 -0.364626093370162 0.478943350438517
3.18072128769140 1.04129489355303 -0.102895471602636
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
8.14694495827721 -2.96662681169718 -9.42928721086488
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.66934070854247 -9.16019012133357 -8.40079973072638
**************************************************
Configuration num. 134
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.140828917871086
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.83306117413777 0.563081194222118 2.663080942759079E-002
-1.247444583566481E-013 9.84081323084519 0.195226232930848
-3.121714764443542E-014 7.037816388899783E-014 14.1782177898978
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.68153173157582 1.75936699860516 13.8983571595607
3.55915053940548 1.06191111611070 5.27266421751938
1.23577170776211 4.07698587403531 1.65362399168208
3.64603988403373 3.62750835640337 3.56677142111120
0.950008278030215 1.55051806009074 6.89781376303877
4.15139942062108 1.62702214389951 12.2225685591352
1.16936670684014 4.00332046617981 8.91395701442358
3.56322842623299 4.10880142915432 10.7629524888064
1.05949161198676 6.73194356075547 0.249169219454574
3.87669713162467 6.12749169304930 5.23581627156218
0.430598318284368 8.89577442801972 2.23640093090658
3.21941418375149 8.47859268669824 3.49913243938862
1.67359639396356 6.60094068296434 7.27473243279112
3.52727423727466 6.51779421079120 12.6391617661336
0.590272243911930 9.11811762096868 9.01038723070465
3.08821359621608 0.501476775894829 9.72653960506623
6.43483570615868 1.91145981103999 0.183313432009618
8.38869597585602 1.64604086564802 5.20909161180409
6.11715941558867 4.61965338655250 1.88353465664654
8.62045266747950 3.39188593411813 2.75115998639613
5.89824670197541 2.30490263407722 7.16665636815884
8.88797110054074 1.59600451105588 12.4584271894256
5.70360455140864 4.90995062634868 8.87761858764757
7.38623212717770 4.11176429978508 11.3281489575101
6.05117088955464 6.97465020927729 14.3183479360645
8.95719114909715 6.29903156360806 5.52043624217142
5.53983784586661 9.22781809101088 2.02568016438369
7.85939889243004 8.77789531161111 3.89746220165776
6.31887281547158 6.58135216896735 6.71915082583053
8.51685729957665 6.56023600421616 12.6246448342040
5.79660804409049 9.62353265216119 9.13443165898021
8.08946320533132 9.03889275847052 10.9836135463696
0.383709334403634 0.657980918263271 2.38347572642091
3.46408131752167 2.08901607710052 3.96170487716216
1.18623727094453 3.25714029817550 0.268803740031035
3.24565043144298 4.59438500132241 4.93915326677340
5.15688020226628 4.00777337859436 3.08425202395580
2.68876028947472 3.90615313071065 2.32751649578263
2.45657998741060 1.08920936399771 6.50437617077117
6.382328164064238E-002 1.71811725278711 5.58940577097281
7.241512111612995E-002 0.508645083443683 7.86565609672051
4.50261481857303 2.74886543918113 11.0077028506907
1.05903540798763 2.82450101799328 7.85164094246182
3.43410383007061 5.00390656221565 12.1580240879268
4.25300665253229 4.89572899231676 9.56232176091347
1.99572312755326 3.82840335902287 10.3272575014209
2.98219297545573 2.33731925138913 13.1728689309349
0.497936959956174 1.17823384701685 13.0183090280465
0.644158279977307 5.58225247530236 1.34641868582208
3.86564581819752 7.07126541756072 3.92694009931638
0.827361227687021 8.24175093251798 0.846069394736353
3.51429926611028 9.40374802836297 4.81894725684587
3.89996207291592 9.17007632497258 2.22733324514969
1.60323696763648 8.42408909854460 3.35423825234740
3.13619704724500 6.75893188531524 6.50127260312064
0.540426703734656 6.28399397086855 6.17610980229944
1.92319135367611 5.30796607779212 8.20985555808886
2.98542419999655 7.34599233677676 11.3624165967096
1.29155998798583 7.90368922265761 8.20917847305483
3.58936376850572 0.397010155843415 11.2900765036262
4.13764584389124 9.36836641159274 9.05589460296128
1.57128498471896 9.78868151295341 10.0829498823240
2.65491819484373 6.87961082491621 14.0819766554712
0.233650634080144 6.61489762182836 12.9360235849220
5.87141975252184 1.02030298484275 1.43698000844012
7.87169891636590 2.53359901449117 3.95745970300060
6.15408490846669 3.53088306682100 0.654704425543366
9.27399903666267 4.81856266000799 4.89671993197833
0.326903617206564 3.32396824675726 2.73291374362675
7.66969691855213 4.68430191752379 2.46105208423303
7.24860869310674 2.00594707392716 6.31924221347809
4.91748507477839 1.45095845994404 6.07453702238919
5.97574908403015 1.37016474225991 8.44901114632881
8.23283016696383 2.66042295629509 11.2820349977447
5.64874899830288 3.82115564159114 7.62439466876967
8.49061546523623 5.01008788753184 12.2102408404718
9.62138831596297 5.21675063556520 9.42579941728452
6.94170182056123 4.62763082472601 9.83429695377350
7.95017978190947 1.72052006941518 13.7764960881285
5.53104241069385 1.43539620603524 13.0020532285850
5.55034318832973 5.98170671890671 1.34749421122363
8.06790205124672 7.24444772079774 4.45488281266768
6.04412703959793 8.44891120564296 0.698527721628734
8.22733649544034 9.85089053858029 5.02933797770512
8.76503031225158 8.97815812503957 2.60934555175800
6.29101921879401 8.91280097137498 3.40809815147677
7.91917562670985 6.23605617159163 6.74051763266522
5.46130116865362 5.86724593622631 5.59451871004426
5.78087882617984 6.37465589489471 8.24242929296476
7.80831798158234 7.47113876042655 11.4730783627273
6.28861422624740 8.14528248694529 6.37147921693618
8.85018962326897 9.97760938339530 12.0884172594335
9.07691024980915 9.03765177501879 9.72762995096048
6.66946175147236 9.63698305003002 10.5312772430661
7.57856279758624 6.73819406178500 13.9120192475636
5.03907684445455 6.92441123153701 12.9812118438489
6.53793882260328 8.73373616093743 8.49010954164656
6.79506368257301 8.90008698447901 6.72213305819739
8.53507759066547 2.56363382863796 1.43007771134693
0.311513943964182 3.94570411058251 4.52375325065081
3.11124942912471 1.88324148829176 9.18565707869687
2.83685065123678 7.11732877589353 10.4170475515887
9.79774735167278 1.78177879266201 1.79087030637514
2.14970491255272 0.854897206288103 0.710807302386405
6.23955202385604 3.89813075126524 12.1380737786857
8.90162395756781 5.15515788162479 8.88515189129396
==================================================
Total energy (eV)
--------------------------------------------------
-777.427721771364
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.047191459166861E-002 2.33879400208542 0.659027785271466
0.748826158694866 -0.272259765467829 -0.109511971574302
0.379828940122859 -0.208908336321386 -0.772452557926147
0.811857729761262 1.58078244442528 1.56450347405379
-5.568795818091014E-002 -1.39532583520723 1.41779446623147
-0.386252951299689 1.29828663227632 -1.39561254593978
1.23456704580252 2.57719030844781 0.553056759530304
-0.949473741461875 -0.697558681364218 1.84538757556286
-0.168460835738116 0.913856049164222 -2.10117510048285
0.416058024435796 -1.98768503404745 -0.262193597802349
1.10553187329337 4.550612589786190E-002 2.33212550951787
-1.15184790596757 0.971111967902032 2.08940472696975
0.694627659289286 -0.208791459211251 0.418550674991043
-1.59887030036304 1.02552440157734 0.314867327341061
-2.03153184118947 -0.663833304627965 -0.270346707204099
0.995856683705134 -0.385470163685107 0.504741106706749
-1.56807947410127 0.908549956815158 -0.390404955022128
-1.02362837052912 0.231383286884544 0.486130265791148
0.761176672363917 -3.29931174179097 1.42871910946401
-1.95772243941317 -0.477975313972318 -0.611261932862297
-0.130205353547798 -2.43072637277963 -2.27076758633091
-2.84000229216346 2.20603817232095 -1.35315683981896
-1.09275506126540 -0.752664443353701 -1.01740480540825
2.45637793165544 -1.33644142543085 0.664515662175387
-1.21020478510121 -0.764798203174558 -1.55925494064674
0.733162088617469 0.616314002276781 -0.588885616432359
6.663320123293307E-003 3.02201225259944 -1.14506441424970
-1.19759052761313 -1.61631275286121 0.745240712669929
1.36824303364248 1.82295577721100 0.531170990737300
1.69614089172971 1.12226442945316 -0.253383278621697
-1.77400640171401 3.38858132998496 1.61285085809256
-3.061350294884597E-002 -0.662676385321065 0.474096799205379
1.72062357989918 -1.74210302982805 0.875326657617561
-0.465285717833092 -1.02263080674476 1.23872928595385
-0.588231299925825 -0.541787200942470 0.149293662986331
0.559210280244012 6.549960699512253E-002 -1.61070014523178
0.144764986807091 0.371239107635072 -0.222373185267989
-0.317356444364943 1.13196226218063 -0.972333918118698
-0.661938099667465 0.215001975527520 -0.562319563206377
-1.74563966280261 -0.967637975229251 -1.37712905715383
0.822513494555890 -0.459846309286330 -0.950506197116337
-1.20399980688973 1.00774534626706 0.673058969653389
0.124631262666984 0.632976031322579 7.504650605984456E-002
0.386301466892396 -2.20236123827849 -0.627623030852735
0.325747229257486 0.378425353227311 0.211775628527311
0.440806631050118 -0.906336970304173 -0.432821907983079
2.09087926576973 -1.20716600417498 -1.88304547874901
1.51539768757089 0.273717452497147 -0.324389386898074
0.796928606002281 0.140388382163045 -0.119435833441584
-0.234666170822355 -0.726361676086904 -0.726222897660331
-0.494454186544105 -7.509397820179303E-002 -0.712613563424253
8.551196788125587E-002 1.00395730295923 0.529205781862360
1.32860857765243 -0.332000291880084 -1.00292481716862
-0.955859640956306 -0.324156966381301 -0.953112775292278
-1.18506691524128 0.830289774762832 0.669111701034944
-1.17126706652753 0.318353061119205 -1.20610527608690
-9.941930357026856E-002 -0.477825822139881 -8.274856652696613E-002
-0.317663311816114 0.997700104574029 -0.484422993708980
0.700238897359861 -0.582368549828992 -0.865232379228970
0.563166993069497 0.565371849329500 1.22613389137626
0.638903992038355 0.243112315501627 0.775159628674133
0.349263479868338 -0.194657526416730 -7.947306222435979E-002
0.764463521790164 -1.40937878118177 -1.78032064740164
-0.906900997370211 -1.08784400915565 1.57244055174186
0.452856094336561 -1.01548089616049 -3.264618367575831E-002
1.29800622793894 0.326279856158058 -1.43799744226464
0.229571770536488 -1.84842299889708 -1.07274191966030
-1.566456452250458E-002 0.608531781578969 0.321648529420921
-0.485022085518866 -0.183451881201484 1.15921102587199
-1.05068669750738 0.597112049618216 -0.296596938962648
1.81834232472224 0.390581827754343 0.205651605518940
-0.196321440291022 1.13677987071685 0.527035727239068
-0.135241573055218 -1.05936718125282 1.34400572597272
0.631656117183902 -0.545875997883992 0.811832734290497
0.120979650946997 0.300084527707070 9.136009684022138E-002
-0.524423057325200 -0.220898209121056 -0.993022269259458
2.11473126517654 -0.145351959744664 2.71093714674724
1.03986177024647 -0.348728938696752 0.975046893805789
-1.09488321916808 4.416466435707646E-002 1.14521050519865
0.604302366865591 9.485430583043442E-002 1.46528451405977
-0.290482585919481 1.61043260338810 -0.886760290940980
1.58632113532324 -2.960119115339781E-002 9.918446053367272E-002
-0.490657840977079 1.47230777904718 1.12490614178111
0.884680866897434 2.10781737643911 1.34746829391229
0.311208729745768 -0.429508463965185 -0.890348020133472
0.455733365535615 -0.314131203242518 0.183722876434002
-0.401626951444317 -1.54078827652244 0.980077812703244
-0.769472358337888 -0.510724993457201 -0.541294353025130
0.349531924104565 0.180862613305594 -0.343764279283175
0.682662284637553 1.17045541270370 -0.351888902894411
-0.688367127925044 1.52552287953815 -0.615229779404987
-0.789039639802698 -2.17295730261797 -0.817069305383519
1.24366119484004 8.137342962847348E-002 -1.11991293032351
-1.23482660483208 0.185364049020671 0.581123086291161
1.403219933910730E-002 -0.531689005785263 0.928978205426064
1.78956856577936 -1.559573204325053E-002 1.53644753894019
1.45970257959789 -2.26010073965128 -2.04940306490841
-0.160054514790815 -0.679784726362518 -0.118643280655135
-3.498684833412673E-002 0.655964013318091 1.15568752533397
-0.517780491212149 0.541966865877873 0.359245171771887
-0.102195419805838 -0.551909015818919 -6.783398779511347E-002
0.271339851351915 -0.172335453668027 1.04275580260088
-1.20859577205835 1.27111727864374 -1.60471804628130
8.861397930159530E-002 -0.696979791756075 0.605903804371927
-0.801814072156790 0.272383499434920 0.471434229968763
-3.67580112613735 -0.143510803712574 -2.51401457280580
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-11.2299101711974 -21.5219908622291 -24.5113548039373
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-13.1610053759487 -12.6177678355976 -10.2156214296579
**************************************************
Configuration num. 135
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.138534424426100
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.83495090401565 0.578797638461322 4.249059688340989E-002
-1.239368402323098E-013 9.83314981193001 0.175999730936291
-3.135338186216727E-014 7.224048339437070E-014 14.1714665341445
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.67178631115505 1.85856100389236 13.9076466692224
3.55813498662352 1.00730796336495 5.19036722510966
1.24179728807127 4.03828410937534 1.58492089904229
3.70093433963382 3.70995889855637 3.60872865381185
0.923515104343352 1.50480256269737 6.88861110736838
4.25695691047277 1.76181921319145 12.1831912995249
1.12652187433279 4.09385739310923 8.94401566054348
3.57015099987177 4.13156906959184 10.7898179943407
1.05544863328057 6.72437886613125 0.196687270125273
3.82485674872911 6.09158268730742 5.22344704526687
0.456054345524993 8.92175115429322 2.21499887253223
3.13694009077581 8.50721088319258 3.51763882429328
1.60024348250096 6.53049276639010 7.23132835405312
3.48376109142825 6.56340377790988 12.5625745536818
0.562820980869314 9.03433189872113 8.97692740557373
3.14173695560417 0.464872130995700 9.72291028908676
6.37327662566754 1.93508846184009 0.188357093476963
8.31987370614295 1.64869699483378 5.19537763564381
6.17054939305678 4.53836859955636 1.89183307803848
8.53649072847119 3.34940303311013 2.83749897792968
5.90864917653529 2.24180511806345 7.10081408710917
8.78576499191774 1.62528685784577 12.4452800852070
5.69757342647147 4.87223746607405 8.82215488948308
7.41304432345824 3.97887383127838 11.3837397709171
6.05672916428937 6.94277372803774 14.2402129125763
8.92791447142381 6.36558819655658 5.43095659342761
5.61452805822976 9.31331709087156 2.00437243232483
7.83006859776363 8.77722849832718 3.92009873304483
6.37538769072303 6.57933621997434 6.77653193248830
8.53150608838471 6.54779477792481 12.5690644516630
5.83434865350662 9.71011571354919 9.17306369438902
8.04210999341695 9.04273749335365 10.9746796600513
0.444081905328109 0.674485811433193 2.43870283594584
3.52508216843274 2.06254042888704 3.92604646640464
1.08710631404112 3.33456872559365 0.148238676562743
3.25631102385443 4.56983822250341 4.90440509777281
5.15382792955698 4.10793645832512 3.07207095267498
2.81163249199145 3.98154529984957 2.18344165870084
2.40706408477593 1.04648620483054 6.45646538779229
1.594712106523776E-002 1.61765392512224 5.55691847489222
0.119390540845942 0.433718718616002 7.86699911311043
4.45171587289026 2.79782246428959 10.9884124258433
0.980446570563334 2.90116637752200 7.78069354059168
3.64029705598932 4.86337214250875 12.1815678691440
4.25169072025346 4.79830582927528 9.56852843355847
2.08410713177346 3.73980755840628 10.2630394859755
3.04154797985844 2.17250451293652 13.1594783267634
0.488876070041292 1.28473077531043 12.9603506931005
0.683176208833171 5.58802118995626 1.34283798698687
3.80304954270573 7.09810096628905 3.94774505236088
0.709584895800478 8.25860321327259 0.813518439152612
3.53629266965370 9.34271033700698 4.84936762994387
3.94143561914606 9.15217640768977 2.19438393042715
1.54327577515801 8.27271554924582 3.28902219486364
3.05861689810609 6.80941039959516 6.54620444694366
0.449753528786031 6.36245183028402 6.04378244457124
1.84213471489580 5.25010861854592 8.12997670276959
3.11780719766596 7.37546233040788 11.1858770625328
1.29903583365857 7.84524378438753 8.13224658474942
3.64543591638739 0.460871206241662 11.3242337174088
4.23137148063925 9.31775239481647 9.09728742366286
1.58614475338049 9.81314169493201 9.96673318109193
2.65098680833191 6.77389447635253 13.9195285959111
0.118358291233281 6.53816271116121 13.0554788403272
5.97067231563504 0.918029787445263 1.36059119817127
7.84733197429105 2.33774059767197 3.80845389564509
6.17819630466932 3.42347382610392 0.614022968915495
9.17449927817482 4.89376201593015 4.88257806428237
0.312870442530551 3.30660532144005 2.72785814927454
7.67252359376200 4.74407044153974 2.52020939948878
7.27361677620812 2.05479187984604 6.27506873631164
4.79104849127956 1.51822926960092 6.14819789657531
6.16168717583697 1.35268199531210 8.46844306524287
8.32815768534018 2.58754856830999 11.3152041662756
5.86462253777036 3.86674587340094 7.58982215647317
8.44038918064144 4.96848783024761 12.2640650586796
9.49625706524706 5.21511029257203 9.39453814100098
6.98287446228417 4.54101029177533 9.85138652321919
7.86552443789404 1.72484325146115 13.7932722659715
5.47957917401636 1.42359705337125 13.1198846884324
5.51203791646262 5.86642631561198 1.21746897150189
8.13031952169946 7.25506663640478 4.45373160519552
5.96394752173569 8.43593086534032 0.781298469262009
8.27251274428378 9.88740851323146 5.12312226798351
8.74731224322954 8.92045219071245 2.52197708081411
6.30453181033365 8.88084040465808 3.39723178695393
7.97319950330987 6.16893995297051 6.84121861631619
5.43411502193312 5.88845843274879 5.60011682558532
5.75267441247259 6.44824452519263 8.24611677512259
7.79028458538842 7.51821848443344 11.4457343066150
6.40248363879057 8.09246410476415 6.30211566401239
8.83477004038847 9.93873520267100 12.0112978856565
9.08204120657846 8.96953431182686 9.71575583427413
6.67878273295665 9.77154142842207 10.6092945147337
7.62344313981609 6.92063240031610 13.8434586101988
5.03955125926032 6.88334714638312 13.0605530600273
6.44927823294459 8.71137405457494 8.27187545172406
7.19183029446308 8.64244370410773 6.62833841115082
8.61779843316978 2.68399131575716 1.50200170717365
0.240633708462996 4.20431403536503 4.76867160936331
3.14719493758182 1.68629193608721 8.91399976546756
2.83401676448733 6.86466348263341 10.3726222714426
9.62222241674771 1.73398383169291 1.88399180125033
2.17449744621164 1.02340764880033 0.787702191706552
6.12145595289886 3.94181309573244 12.1733149103740
8.80434998319619 5.43398604451733 8.63898509226817
==================================================
Total energy (eV)
--------------------------------------------------
-776.913212988638
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.491372185796106 0.173977340496004 -1.04314377758686
-0.747011369141340 1.79700859763849 2.42424538325700
0.424594829717203 0.538515548798817 1.62638806648248
-1.56351378474321 -1.87494174745412 -2.68808705167413
-0.449939912074770 0.532754109947051 1.76003231265803
-2.41577940829374 -2.41231013560928 -0.330524245384342
-0.447620706510952 -2.06219917003686 -0.350371922419078
-1.22620990905192 -1.86947723917543 0.403838924663160
-0.588861704106924 1.28394686175740 0.710768355817513
1.06209431203963 1.20820338520970 1.45901761881264
-1.28084531585880 -0.959057600863441 2.29819765721574
1.19596818403116 0.121325695684588 -1.20320008664710
-9.137913435413066E-003 1.46767601728001 -1.06523538651472
2.51718402105731 -2.04168813758230 -0.536171907497907
-0.364324472636399 -0.377115287231748 2.732894616209296E-002
0.349791085872686 -0.653425510967296 1.41297469123109
0.259212499126412 -2.06823608881890 -0.720670558410622
2.04040103226929 0.121294665891677 2.162823681106199E-002
-0.775828187809820 0.119756803711953 -1.34469861510223
2.62081532992709 3.24389036738981 -3.06857284176600
0.295634342469173 -0.203054535550472 0.706628245294824
2.27393128388655 -2.54203508393781 2.70885925614427
0.699051052770596 0.932282617187827 1.96558830418550
5.488908045292729E-002 0.930040842764559 -0.576180339349114
0.549109626532225 1.59932806339417 2.82788918027267
-0.183056453838709 -0.612547286478487 4.18822341009620
-2.80745784189753 -1.15514169993751 0.891637924617588
1.24155579161609 0.334452331060948 -0.784578542242905
0.180806291229063 -0.698998999531530 -1.44491729339647
-0.834641246349955 1.12839997559664 0.122243914278631
0.359742590914228 -1.36229240640255 8.997122021101139E-002
1.19801728481684 -0.747873840444415 -0.659347608322925
-0.204398636648109 -0.383290149694008 -1.14055136322835
-0.148769692501368 0.982978926908701 0.466893023239829
0.117801632658424 -5.110958408437967E-003 0.398978656203133
-0.261749313150598 0.666920292721271 0.103969358414832
0.795258536464227 -0.439304687841303 0.657268829493255
-0.979777006962890 6.623129240948424E-002 0.879448836615550
0.347427077135398 0.106336515197987 -1.52564319578085
-1.56993278494270 -0.296992420332392 -0.908315002929216
-0.119375659690830 0.373202028940634 -1.57240595417563
0.881175425972362 0.104160864376286 -0.220466341592954
0.202937126432635 -0.291412294420073 0.221607105922061
-0.934678354707823 3.24662319693840 1.52894126318518
1.84961924640358 1.88765609610926 -2.44910790925255
-1.76985251162407 0.159984058335859 -0.748895388188765
0.678711371280072 0.698418492854158 -0.742597533214428
-0.510760759281402 -0.328972843174177 -0.448740673686951
1.09679660530694 0.271953457400653 -0.400100439491771
-0.318303183434574 -1.61461731688809 -0.134419084335433
1.23365006877794 -1.45214798678610 -2.41424960346048
-0.143611833434570 0.617750468697708 0.134529917146188
-0.229823122063118 -0.380107090769101 1.50016500352828
0.225832347680652 0.538279395749452 -0.149791901101119
0.435140445757967 -0.993340809509726 -1.84195218409791
1.24431130788840 0.381147316584024 0.324509827778252
0.859452297698861 0.653424318231491 -0.216898761777572
-0.538487368262129 -0.806748262428354 -0.256775572368463
-0.188392440773267 2.250123074610248E-002 0.217299843754979
0.419556014028901 0.509278510834718 -0.599042685224799
0.234476743282606 0.471490978412534 0.714258602071064
0.602536221890230 -0.912105438420809 0.355086617548000
-1.56270219637824 -0.138260649132003 0.189127657159236
0.990090110648885 -0.470711554589957 -0.768854615411420
0.752231530161680 2.73736399016289 0.757542356140342
-0.277874228062729 -0.342719292444984 0.878397671803057
-0.326068025483728 2.57146694299196 1.87776855510870
-3.21085145046938 -0.469876946446802 -6.099326850637250E-002
-0.602739434821326 4.100046069686734E-002 0.416610688303274
-0.800031129412711 -0.918644379481724 -6.500515336897804E-002
-0.510430683295391 0.860776906630651 1.10550514893010
0.759348589494418 0.664631654771682 0.276330872478542
-0.712535386956301 1.88471136792216 -1.06232030456460
-1.64311910298724 2.45901829493750 -2.03962550584426
-0.678463790909287 -2.38581532348598 -1.48034552333853
-0.268355318255823 -0.109515983982565 -1.04981949855283
-1.62977863064525 0.438859659017853 -0.944694929015774
-0.821933426046083 -0.160233078767931 0.618105217368519
0.760699585612094 -0.146664212582794 -0.231699144504075
0.278691554058971 4.557300651530317E-002 -0.675995240485044
1.27130716310573 0.113245979289558 -0.271650696758035
-0.747633455523513 1.95286807254042 -1.75936429940610
0.694108281369348 -2.53044396940191 -2.11538796848580
-0.278907859320995 -1.80509745175861 -1.02755725670336
-0.132215727560283 0.469064182293940 1.82530740336708
0.279607407793446 0.214741420000512 0.942752279812208
-0.144792260387805 -0.598067670603974 -0.898561760962310
-0.421111847133898 -2.282235027106398E-002 0.585729979788711
-9.914048870134630E-002 -2.05220265246179 1.29168412236026
0.825340409692279 -0.890674440574573 -6.503262831097999E-002
1.08483122455334 3.45168383750060 -0.114287009076734
0.216783937078657 1.06083811839946 1.69713536961355
0.357043785898104 -4.865755734425271E-002 -0.704818672458356
-1.98524320291688 -0.173374936418322 -0.721254322732689
-1.17645369281714 -1.06398690251842 1.18770696206659
-1.96252730681296 1.973744858417149E-002 -2.50811604337591
5.861572376976926E-002 0.317754863913169 0.652078169484002
-1.49300944141677 -0.820595086619554 -0.586115206183481
-0.523884901641038 -0.170619011401268 0.142432773166548
3.84961550902447 -1.26290827633912 -0.622436574080919
6.369818487697960E-002 0.310416842174618 0.256639426681681
0.439531014532069 0.682613407522983 1.04742469606657
0.470419731046533 -0.176812290426432 0.391625964414291
-0.321238330342859 -0.471773625296119 0.635112159661140
0.967939351683202 -0.179079820183324 -0.302823661687976
1.79515698907985 -0.635131410692487 1.72593894722167
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-23.0119080503420 -0.868370737051245 -24.3240093566892
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-21.4862332369171 -16.0363378463307 -22.1457257200735
**************************************************
Configuration num. 136
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.138534424426100
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.83107712631449 0.564208130570830 5.217449884942790E-002
-1.316746955954800E-013 9.81436111896039 0.149034830705868
-3.125441220688173E-014 7.391452859586748E-014 14.1642702559461
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.61204618759562 1.83187905052733 13.8527531276725
3.54492805770809 1.04249082486346 5.24980411309781
1.29121509451769 4.12785081166037 1.60621613360645
3.66858802252848 3.67188187823741 3.49307910742137
0.896074096859726 1.58401598534961 6.86523785689907
4.21059166401756 1.74238104923865 12.1384256169437
1.09787350403425 4.04444580881558 8.89478221832000
3.45223559305548 4.11132875113644 10.8416122108506
1.07922864047014 6.72709849655734 0.110749363387788
3.83835586386313 6.07899767467273 5.21946404570322
0.424952067372512 8.83958237460009 2.18771553084360
3.12629651779408 8.44688126876803 3.48448473758226
1.58403169954878 6.56698351074627 7.14013798367902
3.49544041164486 6.54321017043847 12.4599421837564
0.609109268784157 8.99735682300932 8.90318538960183
3.17471193746087 0.476012761960584 9.84226400021080
6.35956735772247 1.90996470114613 0.164344428949609
8.39289910372668 1.51725184021519 5.18434713952017
6.06896951460157 4.54574279195002 1.83608323669121
8.57045674290239 3.44971695172017 2.77468453443468
5.98545786792764 2.16242193494392 7.07308126288347
8.77234455214504 1.55742864013975 12.4947111446299
5.74923630854726 4.79818602279305 8.89888578261553
7.43422341157672 3.90054130471663 11.3333586334863
6.01154780794428 6.90981010643437 14.2688235483271
8.99251445866730 6.34313625202956 5.48672080334637
5.51422332198749 9.28038249661662 2.09714471973281
7.88754619774380 8.68396243455361 3.80517326788004
6.42276816449007 6.56110914284790 6.73963380490452
8.45608031076194 6.48069817321706 12.6274536777046
5.87374688688309 9.71082497778525 9.17370951432094
8.01821517140803 8.96455583766754 10.9071230806580
0.593380160240521 0.650765628792604 2.30128587878895
3.54054127628590 2.08370233618904 3.95431935532214
0.974567960438878 3.34440451322957 0.177924411212783
3.39773913776390 4.52083580574582 4.92930580393282
5.24138925427424 4.01064554172974 3.12367257571490
2.73867545730973 3.96008568456003 2.17522282950908
2.31397830000573 1.03161018361364 6.29710669898533
9.74079058785376 2.22126136374307 5.63195530830987
0.153270372062453 0.369902439816029 7.74961470239719
4.45362378906450 2.85736110563440 11.0093112321694
0.992756953695398 2.85274564443640 7.75119956422932
3.64091222674362 4.97962974258362 12.2033882452084
4.22707976233986 4.80883905298278 9.46408942167782
1.99310109908474 3.69344974289430 10.1685996086762
2.99090633985263 2.14558868313357 13.1245673604980
0.413748932794000 1.22891788699075 12.8560422074873
0.765234926871164 5.66894054208336 1.29806247782560
3.68455214507527 6.96323631810246 3.89090235141677
0.779466420296632 8.23518098221247 0.764861755429117
3.52955696902784 9.36129012957355 4.81881835729007
3.94747350073567 8.99066098599961 2.20267854912621
1.54643561051575 8.22529423974174 3.20233050397388
3.02558541050567 6.82581622272486 6.39699304425065
0.547996094449604 6.41770029528222 5.92713988565462
1.74961794724751 5.32762124610296 8.15681192925767
3.13861416547837 7.40365144679172 11.1397001830515
1.22499365996236 7.76500906095267 8.08325479328735
3.74489725695728 0.512632969499020 11.3315633508904
4.34362391499942 9.34747081850357 9.17183238467966
1.67090919695199 9.65443149011696 9.95139264696864
2.50595680924937 6.65223939803836 13.8057240791225
0.235747223754930 6.29959676182579 12.9458857438414
6.10318093834762 0.946278960524460 1.49499238800545
7.93319261619229 2.29906851933403 3.76506690442835
6.32279800366425 3.46340677781339 0.620594815631321
9.20528708781457 4.92912487312612 4.71754063071651
0.280793401141759 3.38807175936754 2.79323408948902
7.62119117701185 4.69388773952259 2.42486863501015
7.29645641093293 2.14416431523313 6.21948435511504
4.76639899863073 1.55669128294912 6.17936774076946
6.13716590737664 1.35161399551998 8.48898472574311
8.30108638203560 2.59546694362865 11.1852653511438
5.85013950369021 3.67210689288448 7.61844121129015
8.38929458856967 4.90164557326571 12.2008522061826
9.44516149462280 5.07827326122060 9.45247361306230
6.90729472457760 4.49569470550985 9.91103452523157
7.85095695329259 1.69703203720953 13.7864419746985
5.44370686667570 1.43925097527618 13.1443971124291
5.53758986851301 5.88173553494823 1.11320772492180
8.20860328975860 7.25990678054590 4.41092203863708
5.90849930371195 8.28237328644589 0.866582358044944
8.26270450967081 9.77508339204862 5.00504345893479
8.79094630288810 8.87145658872720 2.52179491629130
6.36401180276702 8.83258211048524 3.43462712370521
8.08046153686729 6.07591492307380 6.84057969681222
5.39246289383102 5.88031466565627 5.67283472191748
5.77436434700157 6.30046484049784 8.30319850496220
7.81169676759841 7.42649812224675 11.4880049922071
6.39850056324694 8.15570992167556 6.21092017085439
8.68370921516298 9.88946438682087 12.0868942808870
9.14361795149263 8.97880409351153 9.65015805118522
6.54920829792195 9.71544987183492 10.6438451775785
7.55124010968957 6.89141257250116 13.9086634959554
5.09294847744114 6.81539646404994 12.9433176562260
6.65067919452171 8.55982065403738 8.45241038433537
6.64237590620012 8.81790671599424 6.85013193874834
8.41553362398900 2.71319736072102 1.55501677472190
0.197277215862681 3.73100879726858 4.68419976428747
3.09766128529517 1.77148653679703 9.12277654508447
2.53723525213386 7.00734856465023 10.5233995007301
9.76493533575512 1.86853028950246 1.95273856501092
1.94985728889712 0.890756189123472 0.652779860249023
6.25136646630255 3.81521504995613 12.2210786467693
8.97295856240542 5.55706121873442 8.75965972585276
==================================================
Total energy (eV)
--------------------------------------------------
-776.810588028868
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.47245363128802 1.72496646002600 -1.24160377501554
0.229968013285792 1.16944442733695 -0.110128999853066
-4.64513825842867 -0.410811734646134 -0.428333205853646
0.801978546101055 -0.733793982753539 2.02486768418880
-0.528343773172856 -3.56340415634802 -0.439446334614928
0.726968617132274 0.963500457478926 2.85019000886558
-1.04996005352440 0.572644011057332 -1.27024717527902
1.48580672142416 1.06013416844281 -3.56062268652923
-4.87304121338123 1.21683073242485 1.47926598618194
0.861025685347873 -0.425146106412709 0.536597959233670
1.03283975476673 1.21250198824163 0.501831565764753
9.666483963087057E-002 -0.449864887260078 1.83805281101038
1.80459685842196 -0.495153554391441 -0.513488861160159
2.04479565948764 1.18098402267955 2.65166436738928
0.256701911300456 0.984519188958345 -0.493065063916515
0.236410050263559 -1.38604270454828 -2.45175508439801
0.930083980087776 -0.215054187283910 2.42191316917981
-2.58888361948084 2.08315394582344 -1.91447975386673
2.31565291098992 -0.848184203480410 6.097528729058770E-002
-0.725868990811265 -0.420195373061988 0.292761629452122
-1.11739432732137 0.634720154572011 1.04246289695339
-1.79655623603364 0.868942934186620 -2.25401537021063
-1.96197391675353 -1.37972618513911 -2.14379059422213
-1.07259032443848 1.75451559634085 0.735440039753382
7.318641294911589E-002 3.16556133061390 -2.57637637895917
-0.287018248827902 -0.893277740203860 -0.539144486542637
2.81299332903577 -0.255188116103265 -1.80816160359886
0.150052270310216 0.927240812958373 2.09496170576761
-0.292242461764875 0.936232533786743 1.09128753418811
1.50094804705470 -0.292759015516191 0.524749341706226
1.83803830062945 -2.42983152063995 -0.413182253876533
0.623688320921126 0.406490819340697 0.673961686977455
-0.832921580071939 -0.390662067103686 -0.431409245640457
-0.509428028895121 0.467632633173138 -0.140631918107243
1.36365687662208 -1.31172640137584 0.563274353257805
-0.888085104616475 -0.352114624908571 -1.70323022627824
-1.38104850234486 -5.803080088496574E-003 -0.619715078010132
2.25331708191734 7.999830780248568E-002 1.11505854393881
-0.779042337996090 0.740518708819770 0.355885784448208
1.60422171761886 0.572513681517556 5.308179121311091E-002
0.476739012690633 0.675338566527130 -0.575435613285368
5.880889953046808E-002 -0.140257488669347 0.432807038221859
0.374525608880833 2.23274583784946 1.58761803010215
-1.45130676067896 -2.11499977685404 -1.46095414122296
-1.25275398198154 -0.663571191829027 2.37853630899468
0.915171681246795 -0.110161039869010 1.97373124951852
0.494231335950614 0.923292909638204 -0.808958726444427
3.65940918892008 1.10581990713378 1.14523978100538
0.703237405435025 -1.23191668583639 1.11418117299387
9.403487572072837E-002 0.114941770390097 -0.946494241778265
0.448381866151658 -1.00323198696010 -2.33204910304607
-0.112273957372950 -0.488370026239920 -1.11894624016882
-1.22246146289491 0.761251291338766 0.423938936441387
0.475448371053131 0.316265857905109 0.563619087211905
-0.537294732429266 -0.322502741997505 0.608526963532400
-0.140995472967468 1.934985954579315E-002 -0.211067857842504
9.593058840563322E-002 -0.443326170834244 -0.468044003094974
0.559682775326805 0.473911410735400 1.11418270945547
0.124679348773639 1.31660532597300 0.679647773794397
-0.712290163817114 -2.64712571598515 -0.351943491111550
-3.06643620817430 0.327183642701676 0.501833983128022
0.420706087438661 -0.449394265423262 0.145503519644807
6.04177876597628 0.330812009378055 -2.62007105379278
-2.12235123133635 -1.066163064515404E-002 -0.624835599598409
-0.969063741041738 2.034066023440141E-002 -0.120001390014946
1.12577431230713 0.327071745670611 0.807602481148759
-1.54139520099533 -8.612788509349846E-002 8.053416732505100E-002
1.54632698328479 -1.35886007022611 1.04151102635688
2.38588697561927 0.534547545969913 -1.72885387944795
-1.86903093153644 1.46713672106791 -3.482762632654025E-002
1.50281621011160 -1.16096318226751 -0.572857787656033
0.559957906617233 -0.228024322184875 0.235014119555741
0.305282816959523 1.09886091092997 -1.25010497218471
1.20028996394238 -2.88001091827742 1.20482865718938
-0.602482002364419 1.81734496995054 0.981590152351580
0.351051293028122 1.64151108951122 0.268975569676230
0.783813512136519 -0.552233051806871 0.365344676751696
0.987045264421587 -0.301842915260149 1.05171744270833
0.339225655322589 -5.764222376390527E-003 0.258482708751467
-1.54328138125047 -0.256560602272630 -1.82118228426847
-1.49067219113899 -4.01837116091272 3.60901720136235
0.480743305984864 -1.47264962058142 0.638808136991164
-0.321594942352540 2.31950410372702 0.786843802641357
0.577372058539641 -0.366233360974573 0.108582438482589
-0.454950302024662 0.118742568184807 -0.523678358956716
-2.24788270663094 0.461478219412193 -0.910693657133350
-2.19885493678692 0.509556314003021 -0.396801050301095
0.967242677656878 0.123355908777144 0.113091547817283
1.82968786127452 0.806284874502345 -2.37526467046072
0.405688074218509 1.40942487018641 -1.79704420925697
-0.605142069192618 -1.78212007889293 -4.298256577441292E-002
-0.204814490148494 -1.67620716965202 -0.801753619086929
-2.49922488387751 -0.655762129984356 1.82438646150491
1.53668528477572 -1.16529537368355 0.704639841196403
1.74143102657851 -1.23898649992536 -0.235125500196063
-1.87878075352636 0.665047570601459 -0.930325788787947
-0.574363986967227 1.22322680188591 0.577667084897185
0.405999602161224 0.590328748165848 0.715848613547472
0.739187728446270 -0.727352780480115 -0.877251671641497
-2.01607696700154 1.91409816099697 0.126139324879044
0.104987526267998 -0.313304294594880 0.225639550361025
-0.822674737017292 -0.345681778423055 -1.01632319300893
0.465453439695576 -1.01696118178663 0.200713712862348
0.336507239090477 -0.855855213837887 1.08305622383140
0.189361894437551 -0.212628159678312 -0.219459543116867
-0.594465160380943 0.169513515673367 -0.367860227105734
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
18.4287773246749 5.18410977335068 -12.7220242411757
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.90386342152518 -3.05874940739713 -10.1306770760893
**************************************************
Configuration num. 137
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.138534424426100
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.84045667325608 0.546712603357209 4.256156113905409E-002
-1.327820652458786E-013 9.80213704723816 0.118966696147483
-3.147117731141716E-014 7.387102313364377E-014 14.1598635817285
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.52266964581150 1.90373021089028 13.8387377629371
3.50484246361766 1.11322241514838 5.27376578523360
1.26309388017959 4.07428964098497 1.62717381892644
3.65211562031303 3.61675651848217 3.56166623922891
0.820875606078601 1.48449589800299 6.79337165403922
4.11290903352652 1.71704616838728 12.2067785135659
1.12109136412285 4.00923077615126 8.77430348300908
3.34478904041854 4.12012570218061 10.7543178350232
1.08555529382808 6.81106440414949 14.2125629312658
3.91485894406293 5.97770107122520 5.22632663841482
0.497329207966067 8.80887702731466 2.21435314142136
3.20234928894189 8.32779827363612 3.57163470655221
1.64072609694381 6.55710664943645 7.09466748568290
3.58235240393118 6.60967517494062 12.4445581625273
0.563286464777725 9.02542298031852 8.88450289024826
3.19715056764888 0.498260396025889 9.79136614238316
6.30460228961352 1.81104658350887 0.270322652865016
8.38581821680089 1.55142767539543 5.01995807427200
6.05007771763258 4.43883048333658 1.81766194568759
8.57864544822617 3.49160583821120 2.64755502396092
6.02708891805638 2.18909344245835 7.02083634463469
8.71956111286974 1.54794860910336 12.4069959386576
5.66353435345851 4.72672066571558 8.83895426721541
7.38554047000374 3.91104359739188 11.4918681567174
6.00611933767724 7.01188807541367 14.1718913201068
9.05383881575280 6.23551345912882 5.46402056797328
5.49188923370565 9.34031040530831 2.09353324238010
7.90965848026603 8.64147926148569 3.79159308381626
6.51029167472991 6.53415553551910 6.67199616917960
8.52604836830133 6.43768064720250 12.6447070182878
5.97893371888828 9.69130730416211 9.18297437063114
8.05752894450007 8.90305981148289 10.9311398538033
0.639647869560649 0.604580520709912 2.30579091030455
3.58574324333736 2.08719586758745 3.89588481805435
1.02919994367997 3.29190565404500 0.264792018927545
3.30835573298293 4.50759204643147 4.83297895136848
5.14367889593356 3.93814909351526 3.02341138123535
2.85362675685937 3.92489218670453 2.14902849476635
2.31747337225864 1.21499842968644 6.31356145838084
9.76035447063816 2.30283421512427 5.50398139430659
7.132539729493390E-002 0.341068116536324 7.69974352915869
4.43813118284534 2.85142521806049 11.0412406795041
1.16016558915405 2.92694009971321 7.67445034107341
3.59876040503002 5.03092469471883 12.0317689183798
4.34199516587194 4.84688268707973 9.64347013021815
1.90457423399934 3.62540785199144 10.2451169760283
2.82562142194409 2.25680875841629 12.9973897300509
0.442562345523165 1.33756909589215 12.7827752380347
0.879132177429345 5.63576789387237 1.25755621366567
3.79769150619434 6.82040858967266 3.86630875810862
0.754989119334993 8.22101909982810 0.662902825444975
3.56054786969297 9.35203380059357 4.75643052716285
3.93364553260840 8.95081323268892 2.29067611360027
1.66366557327147 8.26928726540135 3.26127739888112
3.08662789461012 6.74496976428708 6.35261507345280
0.624365748211850 6.47413338023963 5.85130497298741
1.71706058051237 5.35239653519626 8.09775514777511
3.21620099895075 7.42239023311934 11.1078900804273
1.21119732505857 7.78500405054674 8.02872973281802
3.66000134903800 0.399577574049930 11.4130643116165
4.34776671439896 9.41973583271820 9.15402556309677
1.67532567793764 9.48177343039930 9.95342381160547
2.68540107583512 6.83561519288170 13.7709919499931
0.173551965924950 6.24507503888743 12.9038394450719
6.02317605428244 0.992042337162421 1.54977914388490
8.07264078819083 2.38605598105318 3.71273535575671
6.31252940223245 3.40489139369444 0.541679831324067
9.25298596287097 4.85289144328196 4.66995048196944
0.210026977957166 3.64538261486361 2.66015720321196
7.55778197838470 4.75466114743045 2.41591687654638
7.36601099923213 2.16921846193743 6.18367789230167
4.82802517563584 1.57505958302487 6.18193551112495
6.31652021511826 1.39378931600520 8.41105659309622
8.20653543339644 2.54818571694750 11.2375714809794
5.82142785714800 3.63736669693771 7.64204884806771
8.45967631085094 4.88313589067751 12.2319942679483
9.59277309508938 4.96270577976082 9.49364201939159
6.85481670171540 4.46637003950293 9.99382998271788
7.87476895897639 1.65497498841258 13.7810793236429
5.41936404351736 1.33688115865370 13.1724903480202
5.34300215553842 5.81264314025479 1.10924051193872
8.24025602777482 7.18235858860632 4.45558650570283
5.93496146708541 8.35506115594954 0.804829332910859
8.40574006360118 9.76339535539533 4.95767105988373
8.75331652923994 8.91220342092843 2.43980272939940
6.38426266166083 8.87232950121600 3.36300133837638
8.00735825587969 6.06965057297276 6.78033005145909
5.49607676443505 5.80355926572574 5.57277674986709
5.99252583212959 6.21417168756846 8.18084374274406
7.87704288247048 7.28978143593261 11.3178776271103
6.30047243364173 8.05667938480005 6.20847142645367
8.60350512592173 9.88005410131799 12.1055611310108
9.12040149663068 8.95478994418918 9.72825214128640
6.59909773209969 9.50155689730671 10.6379158196147
7.60443140449293 6.61737964904124 13.9614572724973
5.10078019970826 6.98495196868672 12.7929806299439
6.85171176091265 8.91629494469863 8.31282677771820
6.52281027378520 8.86350494953158 6.93533103395438
8.58141591072606 2.66402326376688 1.31044587170599
0.257323943323813 3.92973637294635 4.76559579202938
3.34426261144997 1.84548653263761 9.37056153609930
2.67656310799506 6.93366086383953 10.3736387074835
9.83778060597225 1.64411374564941 1.78405708064821
2.03773094370793 0.761026953677903 0.704823776026132
6.31777279244821 3.67617572281585 12.4287649040149
8.75835739965863 5.25011775352444 9.05108156609565
==================================================
Total energy (eV)
--------------------------------------------------
-776.255419274730
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.774095370008217 -2.91460682625421 7.737839379026289E-002
2.63560754912124 -0.967615038468059 -1.83353093693367
2.88343993430738 2.97013429880136 -1.39863771719477
0.633638968287974 1.28232637281579 -3.07194537307104
-0.517699461982636 2.06092642117017 0.980209650875946
1.11511942639025 0.251160896997215 0.129777526757327
0.129845628560252 1.67389571012651 2.94625486552241
3.77250719980537 -1.11544604758246 -0.183227555058694
0.865272918159450 -3.74114792308106 -0.313904944888569
1.46297556202916 -0.158423149611370 -0.446728698278767
0.259186025943631 -1.22948991264307 -0.806864387717329
1.40730114474045 -0.856726330396308 0.692998064060674
0.678992398382325 1.44675413855621 -0.270961758085094
0.148425658804169 -0.772362180180724 -0.113589047517457
-0.102489493764981 -2.09685709477340 0.249126277204889
-0.740006793035846 -2.93079251315664 2.60569271623840
3.10981981562618 1.98387680635291 -4.07683605462610
-0.877342451315820 1.80352181418833 1.83852017712216
-0.210655618500918 2.69676634501447 -2.36459056308233
-0.207723075879760 0.186597024023823 -1.85183209354384
0.447633302242242 -0.370901766487283 1.66518804805236
1.16822285078464 2.75604070552007 1.95979662605718
3.51068242012311 0.618790221723019 0.533284092238716
-0.648418372098799 1.22024333909564 -1.77918979993991
-0.731852038893354 -3.53501691813511 1.19220324210716
-0.278994068094776 1.48855568483515 0.996392642219458
0.972405052532359 -2.99291244231106 -1.83072660082809
0.417951170340267 -0.172921205790928 1.57335633950285
-3.37845537727647 2.111623758369052E-002 0.221675198517671
-2.52108730526901 -0.419210115540717 -1.95967179746899
-0.918277358913727 1.62686190348128 -1.61845321246995
0.688910876947513 -1.55923061194112 1.38440379955156
-0.532119018459811 0.204779352992939 6.805750829120225E-002
-0.985875722006495 -3.02152793709730 2.22011085611015
-0.424920341013266 2.062353652930674E-002 -0.246742130753702
-0.754602703148459 0.260055592922463 1.26539597515395
0.424773202522371 -0.421766017135212 0.765777476606254
-2.14756410734574 -4.794852457216923E-002 0.414302806606452
-0.192636099418762 -0.663426123505454 7.566009289154348E-002
1.34941386443065 -0.781226130808663 0.995711464930019
0.543176872366909 1.10943102895798 -0.528824713454233
-0.984951865604786 -0.368654116673884 0.901616528241686
-0.912369742061737 -3.82711239897601 -2.58328964683027
-1.38812463391164 0.110255468904447 1.01607337981528
-3.44482263156829 0.151096737800827 -0.122815450366645
8.303412909988070E-002 0.582053763672013 -1.49112522507933
1.37114583366797 0.785769105225483 -0.232795797983124
-0.933822470152123 -0.338649005747497 -0.354198629658719
0.697691954721227 1.14519740906147 -0.753262605741112
-0.533546468974796 1.54671524810718 -0.874669545400278
-0.480505039865517 1.94275680393367 1.45278303919378
-1.988821096173365E-002 2.25588654188681 2.10065594662631
0.836954233485117 1.14354214399965 -1.05222965417784
-2.94426976385979 -0.341447617576254 -0.811767677424835
-0.472132721702746 0.136265208255038 1.26543212692900
-1.89769811476900 -1.46133107459129 -0.718750677809120
0.750392551174325 -1.35773913215758 0.559822045729462
-1.87616386213021 -0.558688063487057 -2.38102825073111
-5.177233678161750E-002 1.13722983907087 0.166954507479880
-0.464291138428022 -0.391673575122528 -1.35617365824770
0.847136325762683 -0.175313422650352 -0.716676402055718
1.76320095978919 1.93245656778483 -0.565597681406435
-1.32950735704342 0.191595725398395 5.112670578998045E-003
3.12813485643020 1.93856228414123 1.57436191637510
-1.00980413961907 -0.779237783098247 2.44203861531079
-0.479506556480352 0.391252179144633 -1.25053240139073
-1.23768435456780 0.138414579790929 1.38644690650306
-1.64844984057457 0.999217189928531 1.55729316237353
-0.931083856936448 -2.06446689073457 1.73670697970338
-0.562729746462512 -0.566771613027036 0.187698440809373
1.30397782213110 -1.02727998446412 -1.60023170936901
-1.82319699408355 -0.971659111145276 -1.34210111078179
-0.609355272769640 -1.84590638769340 1.03234403497008
0.441580059703025 -1.11153998447508 -0.295013753595188
-1.03238474384889 1.71470289814519 -8.974080880328499E-002
1.417682737830612E-003 2.444272517305794E-002 -0.339755189858104
-2.22596662897103 0.369603462765579 -4.209566825413914E-002
1.771508999618395E-002 -0.239919275416770 0.238347157212927
-1.55339239668955 -0.135812938178273 1.31851295796600
-1.99995764126499 0.301837486972791 -0.882249060385960
1.82284848247711 -0.165895543116373 -0.499342915842548
-0.355896986100957 1.13428351408623 -1.19833403697759
-0.262022378950174 2.68439187141059 1.22469408295453
-0.272704402709075 -0.485526378878958 -0.486074260487781
1.33846065962044 -8.385222060865279E-002 0.349342271481143
-0.655112975058645 5.375654532231486E-002 0.546707737388954
3.52925146204839 -0.914818902696615 -1.37890483865233
0.368914338905526 -0.362005280104540 0.514118478822003
-0.674317596770212 -0.596822124043019 0.455895299094617
0.996033793443990 1.01139431935090 1.27512994743329
0.555811175669233 4.06719139182766 2.08857761014734
0.254275199598627 -3.88806338895736 -1.18759175989029
0.538317294470516 0.515121226362501 -1.15085879353266
-0.632829301281555 0.201471704257731 0.176337909205855
-1.23914846309225 0.787816260168360 1.100119841859495E-002
1.64265749231659 0.542231692990773 1.17259829077863
-0.123076442844758 -0.746057255945874 -0.206389181323215
-0.610556975317709 -3.09392577599112 -2.28761931328702
0.301433853488181 0.646898037825424 1.23362645614651
1.71974407539218 -1.19868494267184 7.141990454525286E-002
-0.666693163948084 0.626554415366158 -0.840182733816564
1.33973778358502 1.31252022934485 1.82822237089871
-0.112839313633890 0.154221069432752 0.142845515670740
-0.622084743345299 1.65880057289391 -1.39270585047261
-0.429757823903839 0.168672282405499 3.854712586070128E-003
0.595506660472864 -0.354420065690598 0.325238388318226
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
1.51428568366793 6.79130388093094 -17.6683034688475
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-21.1026145042950 5.66764166215618 -26.2351601730774
**************************************************
Configuration num. 138
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.138534424426100
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.84867102310783 0.526993678175420 2.079927896634233E-002
-1.318251813241030E-013 9.78524938876324 9.276215997096803E-002
-3.135307755101010E-014 7.320788410191717E-014 14.1542840220180
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.49369352048599 1.83132643630021 13.7838333216396
3.59799232234163 1.11697808133078 5.21749543622312
1.34372154245118 4.21408042205481 1.52345511135127
3.66322649248201 3.60914039109968 3.53032052401438
0.921553731391524 1.54319673904691 6.82119636691464
4.09303748727291 1.67602046103523 12.2180443874584
1.14085440953206 4.02949222913721 8.77515952992367
3.42287385543994 4.13522225361747 10.7472744491767
1.15153832892490 6.79716305374579 14.1913563147478
4.01758681978374 5.91239953560365 5.21154101005915
0.634440915596159 8.74317181249079 2.22286188430367
3.24885549469709 8.27063736970871 3.59601980958234
1.71517509771496 6.53793414082539 7.09122692571160
3.62145785138383 6.65965031478708 12.4228990850984
0.578618696985129 8.98860072167972 8.85159889231943
3.20726723786373 0.485099874958370 9.83893575250076
6.37344134907346 1.80691170220799 0.155120195130397
8.44214903798740 1.66202690395160 5.00905659322739
6.01272852913073 4.53025975243988 1.75469806890259
8.58639211959669 3.54883021170180 2.47365109382333
6.00146753946413 2.17936686989607 7.12063190602893
8.76951675700393 1.53262007081152 12.3947147155637
5.72821974297282 4.77041696300514 8.87953398253042
7.35431166388578 3.92243824196847 11.5546268348568
6.02641391105422 6.92632672370823 14.2180774155142
9.11120081002374 6.26711554675319 5.40133722246795
5.60479280272615 9.24197380368108 2.01898766073975
8.00116296824855 8.66185334591271 3.74829515818754
6.47845746510704 6.48026606989915 6.62697839043030
8.45060557450639 6.38116693018480 12.5382908454714
5.96915608755709 9.64614001033228 9.08791708748079
8.15918684635146 8.79511291435497 10.9320179089931
0.490638808350061 0.541968319640269 2.32504552509358
3.43341008607866 2.05288507284476 3.95654542375980
0.963495580152829 3.25824357435190 0.269481827485210
3.24197484992063 4.51690409905639 4.85894691464704
5.15520283975236 3.99173493837060 2.96054758411672
2.77273402063573 3.86018902472992 2.20655001517007
2.43094242974575 1.20340205651675 6.33373088397315
7.860806946296518E-002 1.64043102730974 5.47708821542528
3.240722190892532E-002 0.422443257281115 7.75219490611257
4.31187501997905 2.79915850488527 11.0314908676556
1.30395394140402 2.84144291715813 7.68624071410275
3.47151464179872 5.11172062992383 12.0246674018044
4.14244732603682 4.88331161472273 9.53178458892225
1.98704380234722 3.76936600509265 10.1062471776724
2.82544108872053 2.31016449181530 12.8835889983313
0.449165947051822 1.33457116372746 12.6436619150284
1.15103994234148 5.77686358334518 1.25190250332938
3.87041217121532 6.83603048908458 3.82299402582238
0.867352740146455 8.28040368914381 0.688783623793428
3.63522029136316 9.40544814984183 4.72405539094657
3.97888955437577 8.99537139042098 2.28943264216058
1.60619508929843 8.17056259760448 3.33592469880063
3.20000339081773 6.58758468686685 6.42498014872875
0.675920031510472 6.29601156778347 5.84881583814130
1.78889726677124 5.31128396892346 8.04730672014340
3.15824280649191 7.38778034846515 11.1012174527930
1.22031481605795 7.82554727740569 7.99537960462317
3.59375331917109 0.323445846561458 11.4184724807271
4.30138202295974 9.38962184945949 9.02254465068850
1.70115192681318 9.52870975585362 9.98722857599578
2.69355069131303 7.00921931202532 13.6780655698540
0.198120821749437 6.31868085735363 12.9064846958731
5.95645993450139 1.04156141066905 1.67976113557898
8.19862362665043 2.45271688193606 3.56410718931038
6.15690296369664 3.38223208891543 0.582947614011351
9.23117117381999 4.76450251424205 4.82999901037808
0.167582056028483 3.71325396214230 2.64276627662193
7.44910782375476 4.73828354331156 2.35400714888988
7.36011373374739 2.18823808311931 6.09460447287642
4.96902087438198 1.47033772076998 6.02717027530575
6.40139439945009 1.25658797242566 8.43739047955763
8.07348110217142 2.42138753814789 11.2710121426734
5.68297751627209 3.70843886862371 7.61367373322051
8.57295708357834 4.80206482626925 12.2535599186405
9.46441698174212 4.84063945757692 9.46031527361971
6.95678520406917 4.44079563132704 9.97351196973218
7.85243844429280 1.57268066188564 13.8198005738427
5.28432205929074 1.39588418292777 13.2014527057947
5.42138706764042 5.75115227919930 0.995770355892700
8.22131041985326 7.13948029521416 4.32101552436558
6.06364121920893 8.49624870342972 0.647390285197295
8.53939356132148 9.81787206443745 4.85579164046035
8.89715006199686 8.89958965366232 2.41280186649391
6.35842059847040 8.73208271526934 3.38041979311812
8.12058609026016 6.04999516536621 6.66183759838925
5.59755191800216 5.69027928546839 5.56806260295631
6.05548867423422 6.13374414943055 8.14910195614519
7.94151920488120 7.30124782380539 11.3170515059621
6.16783410902140 8.01888067850128 6.22262120083848
8.68198832971539 9.69226953468822 12.1327319085925
9.07133836627328 8.87539797593558 9.63543140104933
6.55965430787443 9.38307326476341 10.6242579878546
7.57198177554315 6.50651122712882 13.9202644159519
5.16742815275898 7.14382915790752 12.8683355886274
6.68759404433707 8.48364062354475 8.56740692752267
6.68253270563580 8.79653113241599 6.52752626459811
8.53695446741835 2.66926004766924 1.36206127744656
0.118991130810172 3.94754053349552 4.12488466642872
2.82764553619693 1.69676899750098 8.98900595800441
2.54387247089732 7.14275487130153 10.4258186069666
9.59693321101492 1.64035242713538 1.97430447274016
2.04035157296695 1.05355827857463 0.598401335802462
6.10897100478411 3.99600360411234 12.3963706851046
8.81447826943263 5.08609240823374 8.74669032460104
==================================================
Total energy (eV)
--------------------------------------------------
-777.555731491670
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.974391593482167 2.89494904659677 -2.59957897524545
1.019564716557610E-002 -1.48268215365692 1.82305725582928
-0.906184096434436 -1.94982696153992 1.36198586545430
0.395439952621062 -0.239815916611987 -0.130625814282523
0.157009319353127 -1.28339171186856 0.694656710135981
-0.678253525961571 -0.575706369373284 -1.99936773288037
-1.57854641892036 0.204495938618105 0.649810819904344
0.176100581390404 -0.229538544783315 -7.666904456467415E-002
0.145610275002674 1.91341119217146 -2.33602206698046
-8.504257107136488E-002 0.443380305072833 -0.800104985346928
-2.53886591559111 0.975529924086449 -1.10888231121903
0.141154086720152 3.31419201135718 -0.831611705114905
-0.551110233849315 1.47631621494437 -0.859457222656952
1.02697655084317 0.553205818078328 -7.651012837437215E-002
-0.680873283446977 1.64644085473976 1.63274841867817
-1.55000646927331 -1.48295638325485 -1.33145342918077
-2.10391528433362 0.486060154896099 3.85797117632693
0.232792832379071 1.12972408982985 -0.707379609838841
0.351458181419003 -2.92536288507828 -0.938578597700453
-1.83234660197104 0.768436480873914 0.727828483698877
1.57777417297372 -0.339140380976903 -2.34447274100515
-1.39879057573394 -2.96313224175706 1.44847686891342
-1.33344175148650 -1.16292615651032 1.89049997506650
0.189646179679027 -0.135860654742240 -2.46947906621140
0.233012677291932 2.10332660130070 -6.814807885179844E-002
-1.17544689364327 -1.21511619355365 -1.16804702552243
-0.838960940124838 0.505812068016442 0.193321035484389
-0.644811707454795 0.160918454142251 0.204563468826479
2.45945415625562 0.711207550555062 0.956454787017578
2.56840227973691 0.772070475968231 1.95035110426418
-1.12360047565121 -3.81280606154034 2.41387368969507
-3.07793999609176 2.95682343227190 -1.15116278728478
0.557341845164386 2.15871549195320 -0.344751331207990
0.100702401373925 1.76461447197927 -1.27882129337383
0.222631856473654 8.866457233341711E-002 -0.299725676520599
0.724161256684076 -0.635568439375267 -0.917537128851570
-1.93923478599424 -0.704770006067549 2.15566928746326
-1.05121466642634 0.521484874894496 -0.606587742594572
-5.037433917382295E-002 -0.688097062879261 -5.336590381001931E-002
-0.794652734994808 6.549210663161727E-002 -0.554274614313725
1.64513207095382 0.114251399909843 0.125731681049177
1.05778259751353 -0.390053699344167 1.774621327261666E-002
-1.15711714876920 0.723083704420478 0.607908016010553
-6.171793322190950E-002 -1.58650735446631 0.835904916127352
3.52115129008068 0.489317333082169 -1.78726969274105
6.613541146228410E-002 -0.478218899972407 1.34579726572565
-2.35531219665024 0.443575767033678 2.07982732202749
0.442357792375833 0.180345064193477 0.757165715971877
-0.124550645500118 -1.01735767885430 0.911355857719681
0.459139636199889 -1.50483338433433 1.32236762428638
0.256476557864485 -0.568921146352763 -0.546230519803003
-0.504649030555709 -1.39745334625749 0.347179569492000
0.384629094203729 -0.609313171475063 -0.405149808916570
1.85671341304306 -0.579416070237635 0.818941985212437
8.408877879703025E-002 0.965327854176886 0.266721543181277
0.976912560941084 1.09802292798319 0.395877805977711
-0.338064809355559 -1.06105699690596 1.08606687624686
0.758805460014211 1.70150118555824 -0.320010015172720
1.19063441940897 -1.55030483877467 -1.53620053068281
0.990600924205414 1.09314173692683 0.290616193802385
1.09834158031824 1.01257217838182 0.422559025640938
-1.19846442517098 -0.570948039040218 -1.63620397324274
-0.673903560035528 -0.407405617494325 0.629911569786074
-0.613945897345643 0.300678449974729 0.888258381206909
0.558400669837147 0.389740984837927 -2.26378340428076
-0.353012266723859 -1.18728933594107 1.98031886329092
-0.104399004355298 -0.671547903282184 -0.465500563489884
1.53042992491887 -0.488924042761950 -0.453872297655660
2.47780688081928 0.867686601015517 -1.19205176149021
2.45066361242168 0.287680121089696 0.539641093266624
-0.868742812337299 -0.160726534485107 1.18595685122839
0.421488845976070 0.627382808124403 1.31646017158918
-8.571840603474298E-002 2.64301468777869 -1.72687694043167
-1.00030992783454 1.45460279028112 -3.725619956389319E-002
-2.555442835760564E-002 -1.37646235691546 0.230108615634392
-1.03789803154915 -0.642297483465918 -0.956988675904346
0.989347067372984 1.596455176600310E-002 -2.02080802219839
-1.39960188578033 -0.195268439605418 0.698158814903538
1.80633288073354 -0.128421409902936 -1.44752934364836
0.914246223525817 -0.407316100056708 0.179758940918046
-1.29052265483426 2.62953945328747 -0.585652254981720
0.812195484015695 0.969584263996460 0.203960520147526
2.214457365426426E-002 -1.65281515367280 0.302323946815465
-1.24452028283464 -0.326381768479900 -0.213770569579773
-0.928810769434989 -1.42549081932374 0.712685526699004
1.67661553606863 0.161527708676819 3.867729240855979E-002
-2.00700262410971 0.713860714325499 0.803778794891169
-1.42352193879154 -0.862585527867430 -1.07243153129281
-0.114882660548225 1.17037866590599 0.130932247469143
-0.145381545582372 -2.83065828940341 0.959885480713918
0.357818300176053 0.889769471869126 4.582843061025631E-002
0.818679805437237 1.46421045008862 0.776230530845973
2.00770344982285 0.763367870467496 -1.59456644617426
1.28847882355859 0.259544975500719 -0.204432088292528
-1.817866006812837E-002 0.289816060940561 -0.717680063973014
-1.41962794703568 -1.18859536486687 -0.954972091671028
-0.159309008005690 0.109338863485542 -1.00704847204108
-0.240582297741161 -0.664277804070198 -4.887206854540237E-002
0.410908813794903 -0.157178322202544 -1.20697949530110
-1.42608036832357 0.927512855312060 1.43474040525639
0.831659344784713 -0.444898743615613 0.962257139719172
-0.550362023527654 -0.396405564002842 -0.550145368580843
0.880823841622774 -1.38792701108421 0.343778986052370
0.555831300128028 -1.87738420905660 1.67251546141226
0.701907780841094 -0.181386028436292 -0.340611317027675
0.336153832494734 -0.175036529434917 0.730330849092389
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-34.3143660054563 8.68682978096327 -17.9456310065798
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.0229118493382 -11.4621558849866 -4.75593041087474
**************************************************
Configuration num. 139
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.138534424426100
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.85720359870973 0.528913874681092 3.388564431897805E-003
-1.315293278918174E-013 9.76918165596850 5.730283705033699E-002
-3.146243636510665E-014 7.391292368714929E-014 14.1524700630600
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.53808492777497 1.92231678392179 13.7145801070186
3.66791264101139 1.14480811367432 5.25952421488370
1.29786574957748 4.16337671210702 1.45712596521900
3.64159805966461 3.56016243687468 3.47413535774023
1.00681811125685 1.48560913924783 6.81778071665602
4.12006702682450 1.73883731606726 12.1647637251977
1.09215764527953 4.01781651264413 8.81057683056974
3.54759824614400 4.18254724677631 10.6967191033805
1.18517870267589 6.87472468647988 14.0729129983675
4.02579364444767 5.94435668003734 5.23675936475460
0.576343605302679 8.70042941911785 2.22938860574698
3.33713029317444 8.39430639780879 3.52033006148574
1.79316121495828 6.49963210181572 7.08109435510241
3.57884707415311 6.69052436637711 12.3683987605369
0.627550748153470 9.01421361494050 8.81846710612776
3.11143328878069 0.363524290806580 9.79792317837952
6.35639844509443 1.84186360182996 0.220645747400577
8.43125294908209 1.76322013317176 5.00699363145362
5.91757953340956 4.41251187397406 1.76894531133472
8.62816006648738 3.55275573737566 2.49178016678383
6.04890806064139 2.11074955021504 7.04124966000441
8.69272177260424 1.51121891022932 12.4728266901662
5.73671962049111 4.64925614227269 8.87126048603805
7.34799002580625 3.97907711793781 11.4598792845851
6.09336892206133 6.98121558388107 14.0763102794634
9.12600090197616 6.25565344016366 5.31150614104161
5.65719068413159 9.30904176307833 1.97601607988575
7.98236874072807 8.65036103258335 3.70144663585271
6.51199618831311 6.48132321582838 6.62253257089561
8.59108300198575 6.37458606919577 12.5734010656169
5.94669985028339 9.51497179380222 9.10429021395324
8.16835563930436 8.82729113227351 10.8534435194104
0.499685144893821 0.589912065182694 2.29475921421273
3.29352829547878 2.06291537559706 3.93676180218512
0.841121470299094 3.26437940885564 0.138554351343361
3.34966638287131 4.43179481773747 4.83645666620079
5.12434782608664 4.00995762006980 3.03852409551165
2.69201396223250 3.91371901926402 2.17629938514324
2.46541584839523 1.00092512935704 6.42751040229292
0.168347318891273 1.62402100036491 5.37506037192466
8.282084703714636E-002 0.462443139911570 7.81622972155379
4.37809751615382 2.81243913360334 10.9657379642285
1.23170675793571 2.76561775652565 7.78749539780277
3.48385374694694 5.03529265424618 12.1295794171807
4.29237804507965 4.85186828690981 9.36935960304928
2.08545806812234 3.89952868041624 10.1203377857444
2.77120297504916 2.35770000951797 12.8204387000098
0.404888756355095 1.33897854578044 12.6639751894642
1.24603984687615 5.76834831469449 1.25987113927059
3.89678214098107 6.87903655316397 3.84458297558854
0.981798497641375 8.24868536139069 0.737813932229536
3.55308847288544 9.40562243717844 4.73661838962602
4.09435038064107 9.06159020936284 2.26807056917482
1.69315749924534 8.21620315571843 3.29931967661091
3.30123677449265 6.64525290606764 6.46153729951191
0.744689798278811 6.40213251393622 5.75234794244310
1.87096785956848 5.28879526767344 8.18583368843553
3.23594330836106 7.44842109235078 10.9846597544627
1.33809316571400 7.78289015718253 7.92478982477794
3.77303557605576 0.456077983545484 11.3075107705980
4.37606136755225 9.49605711273695 8.96788124320173
1.68871246241561 9.46283560024594 9.90491178974083
2.64933046025876 6.97276460260661 13.6401820039219
0.211120294176446 6.30555208913263 12.9381999104224
5.99360485931980 1.09206332521477 1.56804365195927
8.27300092307049 2.40416546796064 3.59970553460778
6.12630864030306 3.40283669045698 0.566807819371021
9.29630257469339 4.72759567364548 4.84017148822553
0.275868923744000 3.73037836935328 2.59790608413323
7.49191973943673 4.65488843534399 2.39050190516556
7.31790801076857 2.16852424361453 6.06391564703902
5.05383333273235 1.33596421084588 5.95326388253756
6.52477172874868 1.21149502430150 8.35779811145621
7.92573471959564 2.49313887734971 11.3411527602521
5.64530143178595 3.57555470596364 7.63604153192071
8.54953147278794 4.74062827419630 12.3450726366128
9.41526299170724 4.69038204810726 9.24572526197345
6.86566073942271 4.40285888292331 9.93913105294914
7.84972273499937 1.49046774056818 13.8795566498774
5.27279230336080 1.48239774579633 13.1333686010249
5.46548036855194 5.81043664303039 0.933185050299093
8.31143678277539 7.08425334444275 4.14080412715918
6.10744087723259 8.46695317721136 0.657995995622468
8.30551961417302 9.83928395088846 4.75394092586237
8.88415524700290 8.77268366114206 2.36385286662329
6.42825558980064 8.63603342090806 3.19824318287575
8.17434827845833 6.06966980473493 6.66517341604429
5.56062052249197 5.55498171683896 5.63468152103036
6.10648456879050 6.13277279008482 8.16645911549930
7.97390048953382 7.20885472566236 11.3298432458083
6.25041579421815 7.98834557020647 6.12147760111970
8.74677900390052 9.67438138641522 12.0488075384954
9.10080566356411 8.83734409155370 9.34852489682031
6.65638375718447 9.35620757422539 10.5970609534830
7.64490132160169 6.48371674252746 13.9017160366195
5.04381919469986 7.03875147223347 12.8066960174810
6.14061715180638 8.36060145774879 8.17595522458886
6.62892855464491 8.75052928324704 6.57618211710843
8.73587890992416 2.87097845017078 1.17107006401118
0.129936524567262 3.97216288571287 4.04558388143420
3.16974561624485 1.74473465377287 9.39304600948310
2.70490028154462 6.97161854475498 10.3269461710279
9.45713718882959 1.49600883453457 2.03127145006509
1.84155101922511 0.908824353021011 0.617163016898597
6.21411390443330 4.14240196885276 12.2260766986189
8.72186588861933 5.16114687941411 8.80886604702875
==================================================
Total energy (eV)
--------------------------------------------------
-776.994699095751
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.27543397366822 -1.19354104728054 4.468519463580616E-002
-3.46357648367567 -2.09331253619889 -0.413426147899619
-8.415635971500728E-002 0.953722311089301 -1.11433686060936
-1.97258160736439 1.48019090244193 0.223407573257241
-2.14763459015645 0.151791583577857 0.137023954510808
-2.35236020530536 1.14078110658318 -2.10361965711071
1.20225441812615 -0.355601513916663 9.045359085257271E-002
3.912226252287329E-002 0.316128347431974 0.148929830263833
-1.69255220543440 -1.63575137624806 4.53742711497762
0.136001059949904 -1.35537442429394 -2.71815557006520
-0.128574210548972 1.52706171973242 -9.649118422654370E-003
-1.26032513407741 -1.06378616353543 0.726637394429906
-1.20612414519798 -0.118852852081769 -0.836354790950290
-0.358116751106504 -2.14648246293601 -0.565477536774510
-1.76293844608430 -2.24463430811351 -2.71856913099173
3.71614202894535 1.16066693454771 0.742176946198599
-1.28490152080877 0.501159515210193 -1.89972353243770
2.14509574839445 -2.41408832799583 0.978611403165597
3.50240888745345 4.30765585517452 -1.81288715712413
0.378567991737302 -0.348068567798861 -0.436911582017051
0.552428664685425 -0.547099696017136 0.953585959970451
0.356803453275348 -0.279245930817423 -0.837816493767348
1.80072803038289 1.72784994097379 -3.27426510867614
1.50600884388546 0.759161758520288 -0.949649410601551
-0.973158218653381 -0.405138797396681 2.03650211185511
0.498515782229140 -4.117227836468074E-002 0.545374374051326
-2.323868352509282E-002 -1.32745550570448 -1.14161872725813
-0.175664271775863 -1.23340013057965 0.341012515906910
1.39238082586824 -1.58937537022895 0.789674551009208
-1.07088000648371 -1.53563260108587 0.430066967546354
1.88008219198619 0.557739104807286 -1.34222895499787
0.224182788860836 -2.23179868245128 -2.65490694073240
-0.758793232422456 -9.575598307693060E-002 -0.279583567318608
0.819048978160004 -0.673305207918372 0.721754486605599
0.888195300453813 1.41010462081092 1.18212076657311
0.204592544196434 1.39275203610488 0.112323917830021
-0.954718345373888 -1.17791522902789 1.12249689615901
2.12265872895760 -0.923437302356596 0.548916323850846
1.68439646564395 0.370388462033340 -0.697050770647072
-0.793614725173105 -0.639740189890246 1.79813291897714
1.52852639806785 0.215625123450239 -0.836118168009220
1.00855695409661 1.00201325483831 0.148232422881903
-0.144442339539759 0.405902866304777 -0.217070854645174
0.114364534275011 0.357264189063120 -1.52659638216127
-2.72223760612576 0.304246560862625 2.74239933699532
-1.77217462395394 -0.865228252986969 0.396103980236290
1.05394812952215 0.123938285385420 0.175930368585922
-0.669700327476244 -0.111757697349041 0.100166842492473
-0.790474374857811 0.574624855634564 -2.07736789571221
0.137585909261728 -8.546581585756238E-002 1.05226269877880
-0.596816128441725 0.365314526561929 -1.16986937410614
0.588544016836036 -0.100745702357187 0.446065803995962
-0.492870340444550 0.270681082266229 -0.945921552443371
0.660040552750532 9.062586847595359E-002 -0.269489918985608
-0.942691753259933 0.384439482768043 0.937314598749082
-0.180042867338354 -0.545250419892441 0.911757699574441
-0.792377264287806 1.12420180422059 -1.74237356789174
-0.260918617739030 0.263558944122195 -0.354769156971156
-0.128191398469749 1.73848804873338 0.858071214587043
-0.778670880454845 -2.04000312321847 -9.361680519540372E-002
-2.98409355853317 -7.822114501562627E-002 0.701316133822058
-0.776908714916082 -0.409655196539106 0.677856268331177
2.75618873098419 0.592804525113280 -1.68712911816129
0.803205832098647 0.752930759898204 -0.232052540655800
-0.352857753904904 -0.847481065166224 1.32025505563289
-0.711008611895985 1.47213558702424 -2.48085603445620
-0.145934558086673 -1.36377361888174 -1.11471390366015
1.63839877612434 -0.653717398468840 -1.31512400767353
-1.86292044376034 -0.901177008294281 1.24788591123560
-2.06891028139452 0.659525504313096 -0.472893894300570
1.01068143600628 0.713268156964554 3.917909487922261E-002
1.17557115955956 1.30671997896261 1.70829557852660
-1.13289053639812 -1.08740061410640 -0.138456487487671
1.07935740703939 -2.63730732750019 1.02348022681235
0.170489329913624 -1.13308106205285 -0.441921946339524
-0.317355702231238 0.756909079326991 -1.74994018611557
0.881680023663608 -0.402501054562045 1.19686389092151
1.30908657850059 -0.386660903006012 1.45425252453923
0.163873617268941 1.527190848945143E-003 -0.563066772127491
3.42873953143020 -0.321539143682021 3.18362431943990
0.133897794077940 -0.536651497433175 1.01341742526583
0.424005312405167 0.908352932093118 1.20480459710121
-7.789050875700204E-002 -0.791668994394335 -1.20052271477141
1.684747053409000E-002 1.16425448928273 0.816500556730593
0.222473670514878 -6.665316506093877E-002 -2.529792760133115E-003
0.652365626056792 0.596633021196880 1.10692779487850
-1.45248398034404 0.937345820019766 -0.736669668406392
0.486074144303593 0.867954371183557 -7.060901035105657E-002
-7.895206930805999E-002 -0.846345948400394 0.154117240044099
0.652796634816703 1.43364896448168 -0.619640783372697
-0.157075837331418 0.336683196059302 -0.737419041451780
0.661509112806945 1.59706994633800 0.820585243017802
-1.20451551998720 0.173063001462491 3.28844490030961
-0.545778161257386 0.204493043340319 -1.23565279020025
-0.710846324402050 1.22128999969885 -0.593731002193655
2.99504095104880 0.777832359309615 0.713309549749647
0.813070831627689 0.659137056480246 0.988542759855889
0.152727696329939 0.108688358289560 9.700399590204946E-002
-0.148438027321234 -9.100876498779931E-002 0.616258960263727
-1.28385755407006 0.920156557875935 1.88050825483945
-0.841753677399179 0.269833459110327 -0.681755610847210
-1.412928365602262E-002 1.408823806459749E-002 -0.123409095105781
1.37089945012369 -0.818242481023147 0.197516039911096
0.235213152964859 0.516972232600811 -0.577908149241518
-1.70937720916491 0.141060607997842 1.22620158235504
-0.826696565651730 0.699933584639573 -0.852259897170908
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
16.4416431580166 -16.1781699270676 -25.4226282226236
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-12.6701246031803 4.56360571133229 -23.6186552935042
**************************************************
Configuration num. 140
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.138472808963640
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.87145211428955 0.525482496872003 -1.940617977336431E-002
-8.378099950550545E-014 9.74447660611541 1.697128920338411E-002
-3.184186417813198E-014 7.433743133514569E-014 14.1446317630365
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.51405202193094 1.94498992126434 13.6454647720051
3.57960068118638 1.12755111468443 5.33981166349866
1.27702869162657 4.16483979753828 1.41141945084816
3.58967096742012 3.48057033817540 3.47682580712424
0.936428651870858 1.42202493621068 6.86149828469184
4.15052094483070 1.77270849331268 12.1094869401684
1.14369723952318 4.02894153249134 8.78381092201151
3.51621223282966 4.16764891693069 10.6117330662266
1.23923673766440 6.87363585760277 14.1307472783470
4.05468979982626 5.89114579786666 5.20412283851465
0.548758220375929 8.78830221638771 2.22884810157932
3.39317402084641 8.37630525368717 3.45867996287779
1.79164777256021 6.48963379337756 6.97562382207614
3.63157890460951 6.56198572895033 12.1650327244329
0.655865184402191 8.89543438058536 8.80699658032672
3.22054187747107 0.317045570964306 9.82552701384293
6.33485908051866 1.87534641723441 0.234044520750151
8.52906780334490 1.73575749391730 4.98605679448667
5.92611131580740 4.53189540402441 1.65200787269076
8.52099661580189 3.52531701641908 2.49490456436016
6.14800288250523 1.99739117780273 7.00969770665534
8.63916162710236 1.49305857224421 12.4835426960449
5.80438203533408 4.69754926586405 8.74304548681029
7.32325609374936 3.98425061766171 11.4665762004866
6.06007887104851 7.01189385269735 14.0497975471186
9.19148165285690 6.23605146047771 5.29450773795686
5.65247298785342 9.21279577959887 1.93917816529658
8.03453564382000 8.58325556372273 3.66686495986926
6.61199882177166 6.42557832665712 6.62611320388719
8.57911501551910 6.37031265109651 12.5434252170464
6.01650662234063 9.46418322474915 9.03475880074183
8.17138405658554 8.73379391980954 10.7140973489282
0.531088746710339 0.668587859629297 2.37466522035624
3.24528545336553 1.96442570392913 3.94641469822886
0.898323731649556 3.40709549263496 4.620670883723958E-002
3.34336157332996 4.53318232940192 4.72288260847581
5.05442698014695 3.90416569009160 2.96721841677897
2.74183856838313 3.79781105956034 2.10953453482086
2.49971435630885 1.01898373929989 6.50555709729960
0.139587607123375 1.51607690583083 5.50546200447696
0.201352460232143 0.401119849847838 7.85244413631712
4.47029605974884 2.82773417597172 10.9418768582135
1.25193731965746 2.70230015935012 7.82077362807410
3.47143767624747 4.97958344100034 11.9960618369123
4.29059432638925 4.84199067518623 9.41121841228031
1.95215817357038 3.79139510443645 10.2070449343571
2.77480105844731 2.41349456459014 12.7834161010820
0.353215492019988 1.40685060167239 12.6600969227739
1.23251853272802 5.71848855861906 1.05732114882836
3.95657517133102 6.86551165490591 3.89419511762888
0.891355259685391 8.35608610267923 0.618234782908074
3.52126106769195 9.32926314250581 4.76778612784295
3.95332164014201 9.17969932365417 2.16481411210527
1.78048047218823 8.20894785114907 3.20136833556639
3.27566161969883 6.75047105655847 6.43506363678834
0.757565533243713 6.43696051754992 5.75326341854768
1.79345538653378 5.33528890194851 8.12134795140470
3.18605849930325 7.38461656711276 10.8211865841253
1.44079884772231 7.76503915075492 7.93915973216889
3.84169488100508 0.324802778008531 11.3237210132522
4.36776214552163 9.39382241107049 8.94346703170040
1.64999297128272 9.42886558489312 9.92731260220676
2.75287421647776 7.00570121158176 13.4249070418915
0.237471947033461 6.32805672922582 12.9164766829282
5.94027963939185 1.02706722814676 1.60435594114505
8.22986693870526 2.40790471336643 3.60107505073845
6.05461133672898 3.40682040462608 0.521188187634908
9.38275096457346 4.66553581189086 4.90847699002107
0.196711914723815 3.63505849196641 2.64102323035159
7.36568256927071 4.60406139962586 2.32678166559923
7.38529851714667 2.33649675078112 6.00117332191485
5.11087627150916 1.31370555649254 6.03420643964828
6.61512327634759 1.11710526234548 8.31156162926464
8.02432950066945 2.44408883735076 11.2805137826834
5.72835895862750 3.42821932592034 7.70611959220280
8.49886749183867 4.81456969382254 12.1552373497609
9.47134273394271 4.62358138845986 9.25949986090044
6.90060461830367 4.37602922279167 9.96335553267924
7.86222670258998 1.47151681861069 13.9156432569176
5.28464647560548 1.60200225707049 13.2174201102148
5.60555718929936 5.87017973719776 0.955587364443898
8.36427112126499 7.05876238708052 4.14501786678350
6.03375819805112 8.40440232044422 0.546622861734799
8.34514472991730 9.80849814094618 4.75066974959519
8.94466280343474 8.66082004923647 2.32510483875198
6.54265697051861 8.58762965786200 3.15212791063034
8.22844320839320 6.10907954667368 6.55829729641346
5.58469078704719 5.57372704810747 5.56138268963404
6.13255974017668 6.13621695228151 8.19461724109632
8.05188985466855 7.20821203583237 11.2619175441470
6.46037607472223 7.93859378727861 5.99439286931387
8.71390257796852 9.68331910809478 11.9746354129036
9.13165449389331 8.69645642939631 9.46817760955413
6.71147568670915 9.42262673770444 10.4752664515170
7.64863783051193 6.61900834021913 13.8454073615300
5.14600584882766 6.88770033530544 12.7048088012666
6.72800492112571 8.35280055154576 8.36058728931431
6.74319253068679 8.73509636200124 6.46426459618394
8.52711394711717 2.85877116836142 1.21546819818704
0.339862108394897 4.01472204895355 4.40928128247855
2.96816825724751 1.61298188487498 9.07974685040231
2.94308879346214 6.99724314540293 9.94990404135063
9.69385985316641 1.40524331847668 1.79362265251047
2.07606676497283 1.06663702167916 0.607758892505883
6.12395576760037 4.07473591457159 12.4068639056336
8.92022341962008 5.02705687580503 8.54254158596546
==================================================
Total energy (eV)
--------------------------------------------------
-778.306217716479
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.428775342235030 0.410653422836663 0.688910688526309
1.26328126088531 -2.77372002101407 -0.801177257134559
-0.161888362120909 -1.45084407332540 2.16303423942957
-0.339112900441902 1.42501623823669 -1.33159653708271
2.44072855634364 0.891447697384487 2.07336603165870
-1.71208838900590 -0.831158043315017 0.174691268990109
-2.409658564271186E-002 -2.00210711916630 1.23086480398993
-1.05698487832403 -2.60614652711218 0.708288332263725
0.453046183217460 1.42437152469335 -2.87036362289043
-0.634773281448417 2.05025499986711 -0.537758278926379
2.69647630002332 -1.40259848938310 -1.47747665560340
-1.50097400269060 -0.638066306926391 1.89078337930782
-0.273540239684817 1.40683780439047 1.99876073679591
0.207167630334351 1.26855116566211 0.563536635847743
-1.61155170590575 -1.44740054162165 -6.278427501810387E-002
-2.26996478153580 0.801386067241931 2.583783797591260E-002
8.743287023551927E-002 -1.17654872995120 0.851697646757097
-2.00598328595178 -1.66626031103160 0.539305305327233
-0.428225977134565 -2.55935516053637 2.65197728324594
1.77701097544255 0.445034266279297 -0.658839294510777
1.69013605461284 1.61785184168693 1.23918770761367
1.53379245160278 -0.745645829812965 -1.82700450006674
-0.537744187719045 -3.16666681822686 2.97733057230348
-0.464747892073838 -2.21890278224521 -0.442458149916630
0.732782426421978 -3.11952111875416 -1.90311225649488
0.741582408467747 0.297002500948184 -1.00285072315422
-1.14642334154362 -1.210473406769669E-002 -1.28994713930604
1.11052500115995 2.102619851993168E-002 1.24261456557911
-0.797362516438583 0.483739798355413 -1.09272231055800
1.31324415293167 0.962230086874335 0.438226023921424
8.339467821729463E-002 0.409827458829852 -1.39865844538612
-9.801199064991846E-002 0.899755942586329 3.33031073091713
1.79470641087521 -1.30941070571061 1.47911328732888
0.705147771948734 0.641181580752990 1.33877270218707
0.458355195988085 -0.969576201370387 0.239654994941606
-1.10157026576932 -1.24194550895585 0.529114211120680
1.20375725114791 0.383593671850385 -1.28866782693063
-1.30685614915905 0.158473954663189 -0.305367966015712
-0.967711826609792 0.590791946764069 0.260380680849369
0.111224138910312 0.307920524575406 -0.605946267776264
-0.630285969254435 -1.16005552319774 -5.725671074837713E-003
-6.672816909258580E-002 0.815397299525825 -0.698517380295109
-0.308104417502529 1.09985615206570 -0.665569120818086
9.981924622876114E-002 -0.260517717563009 -0.237295030999154
1.10910088642977 0.982202198383106 -1.39001297881245
1.06442468905755 0.278500590868774 -0.577250541777386
1.79866427140895 -0.729139803285945 -0.908905065780265
-0.774466342837261 -0.562187233935655 0.498599528326612
4.300641146735867E-002 -0.258802335380143 1.97598636351516
-4.345030827447801E-003 1.41987056865565 -0.966791932363508
8.745202501757320E-002 -0.538625414815296 0.841694970653068
0.851761509183298 0.358869577372628 0.152230398499009
2.88907307164337 -1.02356393934626 -0.199840871652254
-1.54832188058431 0.134877257690006 -0.844709308223435
1.31821247878098 -1.59006956088276 -1.20673153412022
-1.49465342046022 -0.888435464942221 -0.885275669447530
-0.165039187107655 -0.171192656373291 -1.16646018858221
0.269422831327209 -0.351843410518780 -0.368117312112928
-0.411809234614739 0.576746477541775 -0.146062578692887
0.125553351441292 1.38007578933544 1.41531878882473
1.81255520359813 -1.05003479971676 -0.825598495209423
1.75540873720374 0.451998403305393 0.517430677304105
-1.93208324849874 0.408015349333204 1.36449843348640
-0.119863388828799 0.375754029266280 0.427293484461961
0.693404704780230 0.483235965839683 -0.433292733642649
-0.374953897095007 0.444652501167031 -0.892918602954765
-5.846397781221482E-002 0.379393481601271 -0.200979279470664
0.818316186264868 0.633170854430539 0.369831888840782
0.396783141012372 0.844247133014968 -1.51990506937559
1.02913136802369 1.37666186524433 1.11983236109766
1.04732028494266 -0.629332231450356 0.269341491595714
-2.99334217533961 -0.274828277144547 -1.31696793537893
-0.899938096056205 -0.886540395463962 -0.573083062656951
-0.992083916417157 0.512230626148411 1.39064600564599
-0.134918863544885 0.808354692535879 -0.221848124851068
0.867931550356033 0.385417270169723 0.168663357562045
-0.483410053668358 1.09566412241957 -1.02261001960707
-1.26529503258203 0.699258170149928 -1.52362051267042
-0.880256580895878 0.315902019280935 2.410105134466482E-002
-0.322654100134233 -1.15637544538275 -1.02424470368379
-1.87877010155845 1.61490144568329 6.110605679060888E-002
0.872264364560900 -4.400321479072242E-002 0.969551127219664
-0.739372442133520 3.38337483320769 2.06096813600607
9.384430110531092E-002 0.212391702357576 -7.541376167624997E-002
0.393628638363072 0.677889588846153 0.400821452387251
-2.53793791186377 0.646000166204645 -0.722356353822204
-1.74423738909744 -0.340662799834670 1.85941952816968
2.00275823917314 0.522439597983498 1.80969529317896
0.863893800031034 1.35548264111752 -2.39364418514330
-0.382010961738876 0.302382266915422 -0.428282490696125
-0.544658453334875 -0.253517640798444 0.319216284373082
-8.952640920449423E-002 -0.219836303485504 -0.548504941115271
2.58711987303576 1.12301955028986 -2.30173855185855
-0.412854128457227 -0.333012464042032 0.533447233711446
-0.694480919764883 0.386964698540801 -0.293459844193429
0.704178514431759 0.243481870398549 -0.307778102010138
-0.575622469393766 0.195462451179974 -0.156372588351326
0.108616496265197 -4.580247198892568E-002 0.179612194026764
0.228595491955556 -0.384954000333202 -0.224491347379778
-0.435575151359527 -0.376248859103634 -0.255105745292452
0.203303217137161 -0.481266542342822 0.728841681386438
0.295756805596818 1.636139630059187E-002 0.698320058138347
-2.27778890052572 1.52317711755793 -1.69332281780987
-0.611434592246632 0.416612746108585 -0.700140468771024
0.768223803644005 -0.131278073216639 -0.691406548465166
8.882775552544003E-003 -0.302346186285477 0.693525759099535
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-22.5938047010699 3.52275128701511 -17.7886540299608
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.30520715183257 -3.11794033355356 -10.1678214875521
**************************************************
Configuration num. 141
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.138472808963640
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.89057069840818 0.513548064856016 -4.404152086245444E-002
-8.152998558399324E-014 9.72388659434004 -1.591719614113736E-002
-3.180980941214541E-014 7.356090781195879E-014 14.1270299301677
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.52413536857819 1.97163690192929 13.5344903822423
3.55068567336765 1.04488239209774 5.30581413746623
1.23498635115625 4.08538950448978 1.48040736395314
3.59633811875982 3.46271421390375 3.32830782274561
0.937381694714974 1.41323943484167 6.98778269939325
4.12768964057542 1.75131984539983 12.0712571734914
1.24383019443333 4.00133109670701 8.73207533545432
3.52363316424211 4.01424686583545 10.4997057099141
1.31551765496291 6.91075725544630 13.9784552587058
4.07608528255230 5.98213295815595 5.06993064248339
0.601572604371981 8.80752441818495 2.15977986943103
3.32138830757441 8.42312891534870 3.42522965660631
1.79350259356703 6.54810121121494 6.91524276414443
3.66705472506054 6.49096902668979 12.0099944388114
0.617964381249876 8.79199788131420 8.85189935847108
3.18143033013704 0.359551133093743 9.85182617297539
6.30845811227796 1.75692783843731 0.237535762240140
8.52326121538146 1.64918125310824 4.93092394389138
5.91163827694925 4.48810874809273 1.65686655977923
8.57657023197544 3.60350703046929 2.41550384851683
6.19539000903675 2.01978774941795 6.94902093858252
8.69279417353758 1.45345716568846 12.3575040878448
5.82401897556819 4.64173289796879 8.77238417136449
7.37581161681608 3.92925687923947 11.4270980372691
6.04501408643778 6.98529321122848 13.9262431003918
9.25838854366738 6.23345995875046 5.31114947892739
5.63159348252772 9.21201633305330 1.88494301105438
8.07551692268916 8.55062817283325 3.61874669349954
6.61994987813823 6.40094758947742 6.59094869508218
8.64639724997755 6.33703074714431 12.5001261907376
6.08244788016150 9.40628299122263 8.88006949332603
8.20071325823893 8.72256538154029 10.7308273415694
0.528489998653883 0.700537843947843 2.34130606831473
3.36508228220141 1.95258623839704 3.96998433021777
1.07691776437535 3.35629663025983 5.120152855887518E-002
3.24615924367567 4.43418603293817 4.72819466998664
5.09683635238142 3.84361364127855 2.82753206595107
2.74123878440694 3.87978985014843 2.00652869986193
2.52568524768785 1.08017173728428 6.55047054158404
0.192644298453338 1.51419672550949 5.55724202033241
0.105288262243703 0.252542508332252 7.82404135525266
4.55471991977057 2.80343880387911 10.8719869463479
1.27005176734721 2.73468504863328 7.77829431522136
3.42458369630957 4.93406278295687 11.8620327790508
4.31305188024203 4.89795366440091 9.33716684482877
1.93140820430849 3.70322880226475 10.1661937707548
2.86459978111396 2.34831325015257 12.7205485254793
0.369863789188049 1.36931464038017 12.6295304555729
1.23064612076851 5.72412390236968 1.14113659078377
3.98216357729422 6.99845305466158 3.84728843944457
0.909525349753799 8.34758621792593 0.619238737000313
3.61955927240984 9.28146362751576 4.79883239290094
4.12521920513385 9.01999171625440 2.11491769078885
1.68184506825119 8.17116139915695 3.18411310403974
3.30009848653346 6.54520841230831 6.41799672016649
0.766158214875790 6.53299914959172 5.68292082988386
1.67005070423496 5.35057947476130 7.92622292051576
3.25021797285776 7.31245424187600 10.6734880804728
1.42081682348843 7.78248131502710 7.87516184927738
3.77031160708824 0.326463291862035 11.4147625445176
4.43227031649188 9.35262358800345 8.88398541128917
1.80141568283217 9.43841033733138 9.81217886681939
2.78440397324222 7.00003714611178 13.3278868979031
0.277986192740364 6.30666769867177 12.8510181513441
5.93317433308887 1.10590022761691 1.65437921364216
8.16687792131393 2.46191034468235 3.56174445561707
6.07760279805211 3.35787155558635 0.448991429356517
9.52666546467655 4.67759817240315 4.98014274321109
0.146434748095517 3.67761035906227 2.54529230640900
7.47661448541589 4.78936434116472 2.18800785586636
7.64367827478568 2.29652479699200 6.15898917761319
4.95086917724861 1.34253954422923 5.98511210074965
6.59343796625405 1.01724659989403 8.14261895445168
8.00003683585887 2.47507212499618 11.3239983482778
5.72966569884878 3.42658262921795 7.65236331444962
8.60346962371572 4.76213686577772 12.1253178000365
9.58699874843292 4.67005999214437 9.28468729069996
6.93355262024890 4.51956925871153 9.93969476267952
7.81753019195499 1.47287274628116 13.7927843566654
5.32170650006644 1.43771182404539 13.1279737217750
5.60374602059761 5.97248164809293 1.07401180977890
8.42180845329174 7.12095202674272 4.25227415046201
5.95976387231574 8.42190691339168 0.457828792878575
8.41581454423319 9.73311029668622 4.64350143037310
9.07774337159606 8.59927552710841 2.31647414442924
6.49534607146550 8.55794274539975 3.12095058234903
8.24008898727931 6.05849039357722 6.56435792424071
5.65563948330853 5.62759276745919 5.53376761029512
6.12704228279259 6.04228379553578 8.06234674573447
8.16467734944638 7.19241033742067 11.1767405444128
6.44439640605865 7.88878798808477 6.03959212274544
8.73529068760497 9.63886206012913 11.8550580473211
9.24989756378517 8.61019926325226 9.48469525740624
6.66072692833532 9.28137175207947 10.4176496281342
7.65464762612938 6.71519378747761 13.6955240857810
5.24700725684634 6.81879731015182 12.5445069129135
6.78924154768234 8.17557979666974 8.35730237699403
6.63827053801063 8.62695851147706 6.64143795161918
8.77592558556704 2.72775705280133 1.27570688022066
0.151097644004492 3.79876727109263 4.26167738271604
2.94913426626722 1.65546463907013 9.15304894829960
3.13451328239648 7.00862113641457 9.74294709376180
0.106442353365260 1.51726620303745 1.88853136874266
1.96201030924270 0.969209257029011 0.432670049846590
6.36387431057143 3.95787075407000 12.3715283711226
8.78158179309380 4.85418995005858 8.78544799445789
==================================================
Total energy (eV)
--------------------------------------------------
-777.758471103571
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.13639041228369 -1.35723038240634 0.901421364260349
-0.444077867255509 0.991416499320248 1.02457474887991
1.84808810371387 4.11453681695690 -2.68860022358086
-0.557878380844339 1.06604696041289 2.76241407196958
1.00588376696582 -1.78215471510234 -1.54190029260930
3.11897153026341 -1.54244088587337 6.537890228575116E-002
-3.28171563647698 1.29108311443647 0.195356930754896
-6.990286663991883E-002 1.13097226562717 0.625333491516878
-1.31685150997451 -1.45761135939004 2.54569019543419
-3.610072763969455E-002 -3.00576728545491 1.33397425312253
-0.404086486081070 0.392952485178191 -1.63497066565593
-0.751361346114074 -0.274569084611242 0.983090158241326
-0.598337709530995 0.970540034060411 0.301524720383252
0.664564318766189 2.04401963027518 1.59128814424480
1.40026323308533 0.914882543093834 -1.67554035564645
5.02204344170757 0.531470061989098 -0.850553134692753
0.330965871139087 1.47496490337585 -1.63658986768827
1.67734998798936 0.602956201669746 0.693274741792726
2.86904939555873 0.789218485775103 -2.36112849553870
-3.35091248051184 -1.44227587008205 0.427601278311425
-0.721939546730373 0.416436930677690 -1.45862106829593
-9.948643138917315E-003 0.129172641740127 1.88768307910428
-0.509618780997848 -0.654406502503417 -0.420462833677316
1.04282251186420 1.49639344092385 -1.14800324580366
1.02886851049878 -1.58773551459668 1.41313009933748
0.139693014520108 0.256009580633417 -0.111954182759378
3.95864572563637 -0.425768044223419 -1.51057451805337
-0.433823071054032 -1.00370360371926 -1.32182913598209
0.956486520771491 -0.432970533638237 -1.17368164523926
0.508355034083023 0.676089877655126 -1.14599946203252
-0.981263749863113 -1.38469284019078 1.05482279790044
-1.90567224596939 -1.63920901239556 -1.57271066311857
0.169003773469036 0.935873606258067 -2.613907899928812E-002
-0.136116081957535 1.33444286849595 -1.25285052370751
-1.03492721623000 0.590620095762549 0.822855115484437
1.77720695821788 1.48279156068414 -1.58081383837763
-0.984107883748609 -0.630352733026006 1.60865138079375
0.348368541694100 -1.31025642326265 1.16873655837936
-1.46627786593685 -0.134968870821138 0.131368977964042
-1.70509823104447 -0.467360906844401 -1.17370430344741
0.644962208833669 0.650487080638526 0.494504829869230
-0.111251839406271 -0.329412231599073 -5.547943892796064E-002
-0.252726132934285 0.638879807764799 0.179754938048527
0.178396303565810 -1.20413958779445 -0.534664865508956
-0.966095158912276 -0.993918787324683 0.759380758762545
2.29156919550989 0.161369697337719 -0.248618936580985
-1.99986799536052 1.30766975016812 0.749288656288307
-1.46569917148674 -0.505182814758407 -0.762244555964211
-0.161301582231105 0.327067904807453 -0.985153294856412
-5.394620705404859E-002 -0.342933640717157 -0.897382285684718
1.05257649229165 -1.14828294429133 -1.54293154693763
-0.531889112612854 -2.16277156360060 -1.96376969952912
-4.31978203976999 -0.607676234892630 1.61032195259646
2.12479401440283 0.756190289651260 0.306866083611841
1.43603665553999 0.219675796378350 -1.22368859175329
-0.956144554573829 -0.496159272851579 -0.471028592923946
-0.118157487326098 -2.89202910609766 1.67174695234756
5.508084299027807E-002 -3.558172422972964E-002 -0.248113951795336
0.208349790540150 0.515397673336551 0.352881807077567
-0.567337878162303 -7.696285742944989E-002 -1.42772102001235
-0.419822370515818 0.482273900515115 0.725077500529587
-4.64044490154975 -2.29145887228046 -0.240435016646665
0.319250262868374 0.162120952125891 -0.692833710089204
0.429792679642773 0.603422523400990 0.504889900473830
0.122645891468915 -1.64317755730656 0.510600644428724
0.383516837870753 0.740274318685333 -5.737701702513482E-002
-0.116266787018296 1.00620703719442 0.913806455075369
0.377383215877488 -0.376183262732726 -0.691840366461107
1.25324654285294 0.629224036284064 1.62107553856979
0.270772515136080 -1.19528799997101 0.599190210938858
-1.89228292148755 -0.918550006710875 -0.113739572161376
4.00292849559660 1.84211957923840 1.91882411087452
0.135955369919346 -0.328753431167638 0.111116552734434
0.346309190904527 -1.98475479546271 -0.850999480951163
0.300388526622690 9.623865095420917E-002 0.353444687527190
1.812553009917329E-002 0.546190071821084 -8.472581682482050E-002
0.768231078615413 -3.196338129382384E-002 -6.376706568488200E-002
6.277957539962278E-002 -0.814014030479984 0.543017611626521
0.604550421058997 -0.199279772625723 -0.528365528274022
-0.649254998345461 -0.271819406280936 -0.497761195078869
-1.05001955209121 -0.218471278410322 -0.998013744573009
0.167391280567759 -0.649508209350134 -2.175402042227289E-002
-0.265661049427876 2.17023271718549 0.974980993070510
-7.512254456444167E-002 2.22215644969373 1.06037921476468
-1.49151488523201 0.295569239196188 0.881874895454165
0.496543800161626 0.813821005433122 -0.356758357200913
-0.770188803859489 -0.147122035678007 0.873402537525742
-1.51965925856978 -0.440272526621728 -1.09039197758065
0.157431004252758 0.365762224340943 0.366407115414505
-0.319794366448132 -1.01241760424188 0.612690525025246
-0.487200115050790 1.91436815010151 8.592641544473383E-003
1.25544762181246 1.92385728319840 1.81450458222663
-9.553803899214171E-002 0.642890688976072 -0.121253173101484
1.01141318930524 0.214098477733369 -0.348509944153213
-0.888445905213782 -7.472496402311694E-002 0.532865421179005
-1.44943226921153 -0.440454932791793 -0.927225066366443
-0.593605716414866 0.858438763734791 -0.199981187044318
0.132259801147710 -0.117673624163968 -0.200304265506189
-0.321431084947980 -0.124084527320217 -0.658888007755759
-4.714578920667933E-003 0.758111555491381 0.853984081297849
0.438124368572836 -0.174741741720297 0.504574788711318
0.370034040903161 -8.510870085271417E-002 0.903622608018054
0.480858780387877 -2.40330592482217 0.412159414580004
-0.159014115628134 0.405007147100383 -0.360086804954422
-1.64453721609886 0.169625494895312 0.804164373256649
0.115943181745617 0.189112353095137 -0.340615219326361
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-13.5900748855974 2.92517027776192 -21.4811370617533
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.73921592746726 11.0009076182686 -7.45371784408305
**************************************************
Configuration num. 142
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.138472808963640
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90276041866140 0.514243148507783 -7.499151751509853E-002
-9.002452341914206E-014 9.70680240222191 -2.845573472476556E-002
-3.193349782511663E-014 7.221109193445131E-014 14.1197423703311
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.54332761322567 1.90127073007192 13.5271111820771
3.54102004052547 0.984534731785599 5.27996185778337
1.27132895208308 4.24120561188537 1.38999383766537
3.58236818012353 3.49416203334400 3.37775832255883
0.918831384608152 1.35971177566227 6.94118993827933
4.15939514423228 1.67035068306605 11.9712829819201
1.12065318859747 3.92956218676418 8.75053919462119
3.55835530377296 3.93533152412628 10.4846442203948
1.33603804288103 6.81583669392567 14.0334846536692
4.17609915755338 5.90400425109086 4.99990884891709
0.616590874756829 8.83205434936308 2.02900619975975
3.27941263968687 8.44784013634281 3.41842872010563
1.80626332315243 6.51987317465250 6.91267426664620
3.72806544845097 6.51123784117827 12.0080683049787
0.611340109043524 8.87200261009027 8.82786763350282
3.32682155129045 0.332623435071645 9.75659339005355
6.27600396965813 1.83158156293405 0.129353782126736
8.61619809230193 1.72415722922585 4.91527519585420
5.94121529452679 4.51016578304492 1.57449752996448
8.56192234897533 3.56816214952562 2.36459285575820
6.22766324462577 2.08071790839796 6.87249200298226
8.78718867054972 1.49041140515128 12.3815954146446
5.81025838202773 4.58658839220069 8.75424127864119
7.44825241818841 3.99417417392492 11.3798572659793
6.09406318481699 6.96388847796786 13.8377984390262
9.26454380600575 6.18534541868735 5.34580882805708
5.62151480015368 9.20447409106981 1.74254809982420
8.00378000946488 8.54971538689918 3.58859579547713
6.66573113930570 6.34469598191671 6.49208041452874
8.69561444729510 6.38241621773374 12.5122265768978
6.05027784157403 9.34436830827365 8.86121854572578
8.18587373743676 8.66661712199455 10.6803286928904
0.667156980201956 0.690472219024606 2.41588948829304
3.46459908476181 1.90960306085566 3.85345553027910
1.06869069635306 3.36301614008324 6.969697768575570E-002
3.35411246968734 4.51846148891525 4.67142542539199
5.13539060665682 3.81529502720980 2.84968311323094
2.68793155888147 3.86907257216808 1.97780628849028
2.47197909997698 1.04856825903453 6.47453381880365
0.120114430808506 1.64806774409314 5.62699827185322
8.338127627469129E-002 0.337666122983699 7.83440551586332
4.55601683984183 2.74019054419655 10.8786923764227
1.29505053456588 2.71903037132518 7.67100719509969
3.40456333059597 4.92307676209893 11.7282272202676
4.34365725905512 4.75483033915824 9.36761812699712
2.06980706205939 3.67317761697704 10.0482394212499
2.84281044804994 2.31835158138840 12.6473516186339
0.422495174063769 1.33097956697081 12.5780289780375
1.09617290310286 5.79643764986734 1.06727901538073
4.02912852196818 7.02866073527177 3.78414742882830
1.00788263593324 8.34015675454819 0.573577177435233
3.76286758295259 9.14914407504052 4.77211970906408
4.03724197939957 8.89792339795237 2.14641401068459
1.68414000209439 8.18217365599719 3.05166453715671
3.37306597139368 6.49589756876005 6.36543174746067
0.760185946056040 6.53837093372995 5.67485402735903
1.70764005389552 5.17784865260528 7.77306414440440
3.40021955378716 7.39579639631602 10.6963384912990
1.48617878928624 7.76827666260690 7.88520273836619
3.77884764735783 0.319558646658430 11.2818355003962
4.42774575419232 9.35474943128153 8.71269915981480
1.71583491560444 9.37292244512325 9.87113337260710
2.82178793496016 6.99301610105601 13.2990012313084
0.260009070606884 6.43300353868724 12.8632633953896
5.96154068987864 1.13588816161644 1.69478189478161
8.20569263449176 2.49882921671531 3.42560398331931
6.10983928092973 3.42619950433298 0.381770432461179
9.53523716022877 4.68699105628716 4.90872953822391
0.148169114009214 3.84537119638940 2.59422455108575
7.45021024352130 4.70874137437428 2.18366949494320
7.60845325400767 2.12289982548770 6.15460338590370
5.00262481366816 1.44594787020714 6.03782402188530
6.57443778614918 0.893249890330876 8.05436798404424
8.09153087944214 2.46012241347304 11.2371523391454
5.68433931535359 3.49177419848107 7.59556144938648
8.64479128357034 4.74997563262019 12.0951529868271
9.52868562119849 4.63868123392038 9.33720836146494
6.97293813494737 4.45832509834102 9.88854355096463
7.80376975379798 1.47762534423932 13.7525040134510
5.33623271290624 1.36340084339191 13.0068642826872
5.58150622037506 5.96671818478659 0.996326293095830
8.46928519534785 7.12157444935661 4.22193613514403
5.91194297648756 8.54567398751789 0.331000872407783
8.35958437667347 9.78962131458177 4.74692609780542
9.09653049472822 8.67884133556378 2.38723858057113
6.52335062924058 8.63867309262699 2.94053569416760
8.25536529406497 5.88288637832688 6.58641580674246
5.77118988088244 5.59033889847811 5.34089499090441
6.15464338061892 6.01547164331348 7.96406570600290
8.18787349270816 7.12263344316101 11.1614440176140
6.32927549992205 7.90336423301116 5.99628224728179
8.89925297957495 9.63648892946306 11.8183317713694
9.26430551594965 8.62310856246403 9.35610258876768
6.63606340678811 9.21816929552086 10.3928606240567
7.68238840482983 6.69500494371854 13.7985573204947
5.28684533415611 6.75620156054461 12.4205987719226
6.51380642427359 8.33611011756425 8.08506331614849
6.86609500296167 8.69053571565476 6.44284350401968
8.84396355109493 2.79866947482742 1.01664407228712
0.224777996158642 3.95709945074324 4.27385687890935
3.25606787244915 1.73756945262229 9.26499575049336
3.29247277212882 6.91503044273208 9.94006322092519
9.84973130740619 1.74070514145482 1.70938021186119
2.09030294279431 0.912887540393296 0.346218094528235
6.22430752354227 3.88656307115964 12.1336928229147
8.90032882594022 5.25430477603696 8.76174422843000
==================================================
Total energy (eV)
--------------------------------------------------
-776.842579697983
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.84735222290212 1.54218907908239 1.20193842636784
2.91604817159065 1.01347836244430 0.530657433218165
-1.85663605833856 -1.27702361411067 1.60805322235599
0.849944726593655 0.495679313412501 -0.760457584657830
2.21076986077804 0.852674213781739 0.200720999975874
-0.175535200583133 0.281315326171460 2.59583906028452
0.248337865785971 0.893231507879237 -1.70579656853343
0.224345400250300 1.01168935216919 0.539860864001899
0.576416141773489 3.70299351753010 -2.05285917032482
-0.728552181007335 1.95052502624737 0.443980622907622
-0.840670330529847 -1.42924354085330 1.85636975584062
-1.16813494023592 -3.64597480198965 1.33705543003194
1.30037286061253 0.292265466042106 9.415430417273218E-003
-1.05914303696754 -0.628203981868834 0.758902728709773
1.83067423237728 -1.40831509709571 -2.12196619483868
-2.60421972503385 -1.03836736530093 -1.79905101767424
0.225494427988391 -0.733178416724462 1.25976518782711
-1.97562157777857 -0.472772844421825 -0.993502778178345
0.562437858166321 -0.487644633621197 1.57501796103735
2.31295243810102 1.57980190766420 -2.79375523340398
-2.29903274444259 -1.45295060079831 2.69834455505872
-2.72490071147035 -0.962288926510477 -0.909949209555828
1.17107170090884 1.88618536350822 -0.718087528929570
-0.464600948516503 -2.45556095777217 -1.50930218284268
-1.27984560721252 0.767378371154611 2.43736255337075
0.535843328422616 2.00003592920327 -1.39180093273871
-1.18114473903264 1.13841988090035 1.32835241358676
1.83791448426429 0.674886069771267 0.911328908374137
-0.375185873767850 0.859107746044823 -0.985007691038398
-0.483116520879628 -1.05613186049387 -0.243250407953235
-0.947727661011976 1.29020860385689 0.219154330493327
1.28087363974873 1.08307557219825 -0.336076674200763
-2.24869929753838 2.66478965334788 -2.35081065239575
-0.685938908149544 0.564444480730519 0.962835169498126
-0.366069235227778 -1.08976109526828 -0.891745900068365
-2.293477253093571E-002 -1.02457855435625 -1.24619291810966
-0.870002091725729 0.525954331520728 -0.712196430472612
2.24313231386910 -0.684191642824012 2.49149181648749
-0.542122245982018 -0.885948918218940 -0.547377850134011
-0.746158177007858 -0.227732601586161 -2.61223114827631
7.919201664514744E-002 -0.792305868123789 0.698236800349299
1.08172330146606 0.427136092735199 -1.01454332543591
-0.851240156868166 1.13764146876510 1.71775990935908
0.388919165056508 1.72424003621378 1.63449386527129
-4.025584813203911E-002 0.779292747001672 -0.659901845714439
-1.42894128975168 -0.694802903614848 -0.862219040057153
-6.045478696303799E-003 0.129247014612410 3.888877350829888E-002
-0.226297663857516 0.184411760529631 0.147343846061301
0.357325841553306 -0.948720929992395 1.47852048072440
-0.156670700863537 -2.50798389264097 0.639862021145045
0.373893236098153 -1.44862372141881 -2.38259327357804
-1.01403356040485 2.31982368327716 0.800960894704441
2.11330332771482 1.99913556190113 -3.06211722899442
2.17198876524822 0.291674287571643 1.39554553739993
-3.669930517966597E-004 -1.957372438434323E-002 -0.752188340661827
-1.17580799840129 -0.663003448253210 -3.688921197614607E-002
-1.12597194383573 -1.75713050929189 2.07514568875992
0.572690404561158 2.05271819049736 3.35513464122780
-0.540195408204671 1.00948375806403 0.551332354220814
0.245929806601660 -1.75683514485021 0.271520148315490
-1.00045682778766 -0.298125397898004 1.21201780932813
1.98423077092828 1.47492009287320 -0.108612973071774
-0.806273901889457 -0.514963105898675 0.485366067654936
0.610708447090942 -5.836347965495645E-002 0.289698048380171
-7.582123275884448E-002 -0.278032342199332 -2.91247876886707
0.235353148525428 -2.69621345713410 4.29092017791908
-0.434162067920029 -0.268050921935865 -0.491482628664298
-0.557261771418498 -0.518228927852877 0.994409669650146
0.175246373426588 -0.188455679266589 -1.30851211261442
-6.545626356188634E-002 0.195009079767854 6.697320794687975E-002
1.24874245783425 1.13231865129703 -1.84997516831850
-1.26666716213538 3.724886779123312E-002 -1.20937482005676
0.229316210454724 2.40536850274096 -0.580303889596461
-3.106342257518131E-002 -0.394051617641409 0.619433835988689
1.11550896450748 -2.11939160148499 -0.918298149857861
0.959209847055768 2.89865413565217 1.50045306460614
-0.760539797862998 1.88177939918077 -2.13244474378325
-0.405654357001926 -6.081037045546468E-002 -0.356123606218681
0.864811872825245 4.736340289339495E-003 -0.704808886499643
0.360512878937668 5.808361810653367E-002 1.00280927371193
-0.801069770492458 0.855909674030442 -1.48944982696120
-0.489472610402073 -0.489977207699259 0.821211796057294
0.292711661841176 -2.24093175960085 -2.13887853341832
-0.259368289530637 -8.378816301474076E-002 -1.36929318064952
-0.411220581597510 0.671466900409741 -0.818861792876148
0.746193075297790 -0.471240123716580 1.00518508616870
-0.677190371489766 0.934210345645038 0.311311826176270
-0.814814057296578 -0.331036318947435 -6.803762610864708E-002
-0.655592529651817 -0.916936425688821 1.57931386495863
-0.693984641631781 0.299381518971238 -4.388338424425045E-002
2.12859869324801 1.75776298928792 1.29481869109387
-1.06061536702971 -0.220956087720570 -0.558908716910682
-2.38643719787304 -0.110638992634575 1.65317218193157
1.20185113760643 -0.329282919086430 -0.117341504974505
0.996468257457541 -0.320291866523030 -1.52274334968253
1.00423693208659 9.875310362891644E-002 1.17516239495689
0.966681430499469 -2.28777847456524 -0.657502438500511
-1.42532385706160 -2.10426407582516 -1.25945815703344
-0.349793141384683 0.512201137492018 1.22566766982514
0.954942348001405 -0.102081758417522 -1.13521629978074
-0.428701320596073 -0.696263265458848 -0.134879983566077
-0.552541518571975 -2.18286065742627 -3.96118935030042
1.98024727806084 -1.26781228621083 1.89666166416326
-0.350786289225701 0.114566990423975 0.188149162921033
-0.181927401446456 0.391968402481675 0.518697826188132
1.56164345125905 -1.73026239240658 1.43109337303814
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-25.3549453855491 -10.1111552459673 -17.5875441280942
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.61712511732314 12.7252702676813 4.04315364169067
**************************************************
Configuration num. 143
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.138472808963640
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.91283312412780 0.528568342648773 -8.984890563304228E-002
-9.262868092998111E-014 9.70220325552538 -3.799637722557685E-002
-3.199736626068513E-014 7.460249863582541E-014 14.1002721861021
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.61678600849030 1.87148548746145 13.5452318584239
3.70297982744280 1.07113293129168 5.20201722581489
1.20201656320351 4.19573630942178 1.45438209362636
3.66248909248280 3.48635054404044 3.41649470485827
1.03931071824585 1.41525392870988 6.86137640200871
4.22327529931390 1.63603689552008 11.9829234739759
1.10006835502432 3.92797309856956 8.76137174483797
3.57954673609639 3.96733940076063 10.5706337328016
1.29515273991186 6.88102947784257 14.0482927303094
4.20884195806170 5.90944581352775 4.98627078755523
0.572170604528534 8.79328402864382 2.07600269727107
3.31324426265671 8.28511481546424 3.46712332007702
1.91061322324660 6.47588435321359 6.87812139556956
3.75087593826265 6.62197401645809 12.0761097803270
0.696771872392240 8.88068766351292 8.71651809648066
3.25988883895737 0.254663393969545 9.70889489649791
6.30129667111593 1.85306270040606 8.064499757858966E-002
8.55462897394774 1.78519179221154 4.85350614134766
5.99323181601443 4.55965944019268 1.51899494281830
8.65433834539197 3.62047941930702 2.26441323113638
6.15578231342208 2.01309975490669 6.91587814662565
8.71239268271724 1.49182638938560 12.3385842313847
5.82734169534171 4.64164824123040 8.69962388799904
7.49051907039240 4.01391640170013 11.2712172046002
6.12326193605613 6.98568302740265 13.8499138030508
9.32814442985794 6.17528975483958 5.31605394524486
5.57969133899219 9.24486225068716 1.66502354840638
8.12901148398097 8.58322794693542 3.63670509141029
6.64816967601926 6.29784220059822 6.46562182951859
8.65800865181485 6.42463820968420 12.4611786513480
6.04433707247449 9.38193667052923 8.77097009438828
8.28108719208370 8.69691357547348 10.5475150988293
0.632728585879668 0.660468102235377 2.33101122264732
3.49228250051759 1.96403655523585 3.83836983800790
0.987743849645769 3.30128667144877 2.363700008981110E-003
3.39271315557685 4.58405211363093 4.51947695597282
5.18845481419743 3.82796345552178 2.85351153312062
2.71986489690146 3.82881199111908 2.11631332833293
2.47522814195273 1.00338528286753 6.34076289711474
0.150719862404075 1.62433939585866 5.55713168434362
0.162407233151648 0.335389014538486 7.81277328212238
4.67354286818386 2.82271999807258 10.8470429850895
1.18726526557274 2.66412868049002 7.78041251925556
3.31926011508412 5.09989570132052 11.6939282844013
4.40382514279631 4.80712196509801 9.39024025707310
2.09779729501202 3.59898114014476 9.98203471145409
2.92553854929559 2.30280690561643 12.5739569063475
0.440880940850855 1.35557329995384 12.5363487976975
1.05117908568094 5.72650302442951 1.10709914020269
3.92979066530450 6.87548721336938 3.72487147016062
0.903784720468611 8.24542420773729 0.510377966050632
3.60905121585564 9.19956565398816 4.77122811253062
4.01716129683290 8.92902021655716 1.98362125092590
1.82459623986875 8.24893265283292 2.99624257241163
3.39846159148757 6.50365148072062 6.24079832326913
0.755564506643054 6.55994697719754 5.62304518082228
1.68550504725328 5.09963511904577 7.76721242648386
3.52909770877153 7.37203518376007 10.6071776073231
1.46616408365494 7.62547769849704 7.98455935121017
3.90145205049282 0.208647019815736 11.2247746119485
4.34631406274845 9.35119019943913 8.58884039547156
1.81362825501411 9.28183809269862 9.85507875675698
2.83710476054660 6.88638156177782 13.4210732778248
0.194707993011443 6.50866469726846 12.8944238694700
5.99771225993681 1.07414732147126 1.43932272105039
8.35518251301091 2.61249613081367 3.49812052855845
6.00717712767342 3.43547013685188 0.333867959147424
9.64121803491368 4.71273300107217 4.81563269046738
0.145782281740850 3.91518670889298 2.59646803217852
7.46159455864878 4.69085132680600 2.23689935720432
7.42095243562404 2.22581357857738 5.87185236276036
4.99234195667940 1.51318743734290 5.99642195892821
6.64552291152967 0.959665251516772 8.02749490567428
8.03425380562080 2.48451656740332 11.2389786279475
5.78956722961195 3.36933061626010 7.61619734791195
8.68455629437727 4.85386871800347 12.1871597627396
9.41770535946383 4.63103562814589 9.27427474825303
7.01756530886040 4.37677120869201 9.81911796708985
7.80423652472433 1.40989745259606 13.7897884776851
5.33172910814380 1.40415606193704 13.0385122066899
5.49418424168722 5.90514110750862 0.832585297018217
8.42096602707858 7.22062632522290 4.35877944976809
5.89977271261426 8.51389608841526 0.180048966855875
8.43824638580925 9.77674619704759 4.75391575460329
9.05640926544075 8.79415968461346 2.35748005030845
6.58881257245433 8.59936256186015 2.86135197183887
8.26373570677486 5.95574811736924 6.60596188488413
5.71630937414142 5.60279348751188 5.30398316732223
6.02001680121190 6.03262874969182 7.99205591980540
8.13155176558270 7.10935452177821 11.1115588750876
6.35575039615115 7.83492099656941 6.12783845769999
8.78256599617640 9.61812030908279 11.7576102966518
9.14014711037268 8.78513461816007 9.28801364186009
6.61353850596108 9.26799730147267 10.3252137626010
7.76321752074262 6.63481026831544 13.8595793931729
5.27976208828523 6.73759457960285 12.4643154941160
6.65837674360809 8.21676819243006 8.18042521813306
7.03195399382975 8.52027672904948 6.23545507959515
8.93737768241532 2.73180717201738 1.24959095532723
0.109499100954188 4.11279331577468 4.02051168217059
2.97329153328577 1.52576489172374 8.99432880189378
2.60526389674386 7.01525415371489 10.1737742131558
0.125530905267572 1.39124820931405 2.01835640146364
2.07019703500405 0.969058827254524 0.594005273274221
6.31236268228665 4.16710689908754 12.2034418009949
8.83483620220978 4.72842586843262 8.52939137671948
==================================================
Total energy (eV)
--------------------------------------------------
-776.410092108355
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.355765475482609 0.812243923620505 -0.355047705593399
-2.45962560871348 -1.19546744292161 0.988521708391470
4.17450641834313 -1.44270863721178 -2.33407846034132
1.21874155768737 1.48521619646873 -3.36180227870178
-1.34077387897183 -0.933904056617402 -1.962170464102067E-002
0.246050992043165 -0.316591960819528 -2.98066228970499
-0.958205146610283 0.318126756437008 -0.129435536399176
-0.209052033438298 2.59944982812493 -1.39341397326249
0.882431225239750 -3.63176935892116 -2.50705112652714
-1.98498849730432 -0.292120327813474 -0.953322115182738
2.37731284743123 -0.769864957204081 -1.39741297561641
1.84290135341845 2.71261157467669 -2.43250699425676
-2.06725966351858 -0.477806841001102 0.821227117156343
-1.82519798481215 -0.819954238329814 -1.02260252189341
-0.769383499123264 -2.35179279233795 1.23544108730192
1.05619759548879 0.119491457449603 -0.625019066772420
0.633778908422322 0.927418873825186 0.729737159919154
1.40750834332953 -1.23176255491391 1.16332841835193
-0.939894587962051 -2.17327112211162 2.09529286705302
-1.22046470540764 0.609729218909633 2.64055318891634
2.91041117353090 6.964910075583647E-002 -0.531717463577091
0.941728611881762 -1.28107828541371 0.255626158827700
-2.603439755194836E-003 -2.25764729836653 1.24007925879994
0.429585623299508 0.680238126199666 3.03097211948979
0.570741279550596 -0.785520283559052 0.265356725009544
-1.33596771873830 2.20848415206736 0.323345758712380
1.37945042241139 -2.18561137208223 0.257184270637009
-2.64439492232836 1.54730239731844 -0.768003268137794
0.135451693367318 0.298268327259421 1.37600124993957
0.637268065071450 0.351744815592501 1.31575126733747
-1.03934536690211 -1.50084870503828 0.928432400040520
-5.02266209779278 -0.759387275099966 3.05271343547928
1.42030682822564 1.615935111225824E-002 0.729875749155281
-0.147587892290171 -1.13154307334293 1.29831986296432
0.484581037409798 0.757053858705672 2.54511205875700
-0.504650072817675 -0.258398034662013 1.85570503000743
2.078802280464431E-002 0.786881216827012 -1.37937726427943
-1.94730220040410 -2.851672894181086E-002 -0.756266202027444
1.66348382234450 0.215216048653365 -0.847846190590152
-1.88207207273832 -0.444262873911256 -1.48350203014979
0.930038819363248 0.612319377341183 -1.10020581393164
-0.348191516943172 -2.20300899926644 1.30842564600727
-0.268681169990817 0.992051924635461 0.533210455307402
3.927605781455665E-002 -1.18521536706171 0.697024001851047
-1.15569049319631 -0.557423042955605 0.369961580738820
0.227562631428714 7.150797260969291E-002 0.582758500309159
-2.55361154850078 0.123620728533516 1.67066075390354
-1.50388316917691 -0.655445511082629 0.640610283960000
0.628325298467872 1.40505059101209 -0.364591298490777
1.08254963085449 -1.19960590233406 -8.717874992989030E-002
-0.965170780673249 4.14985341916872 2.95978791361305
0.646769519648204 0.110407234491017 -0.822399695192222
0.106449496056837 -0.179676972568268 2.08320160965028
-2.78178141721334 -0.283885913076329 -0.173369316533159
-0.716609565999952 0.607521574854949 1.30291478580966
1.17535024683318 -0.407395083546012 1.61295074726353
-0.132465196612474 0.665416466655998 -0.118893794928067
-3.03379454760298 -0.984294283351787 -0.428994917254772
0.314860062673339 7.717747524948547E-002 -0.940103665576511
0.127756494093447 1.61158748625892 0.252162660880649
1.73006284506624 -0.153221288130946 0.686369394277764
-2.15307355486206 -0.464006222622160 -0.551908387356354
-0.981424088164041 0.584157107298545 0.184732625499034
1.00076762965057 -1.024377219393785E-002 -0.201519678630638
-0.570486013245230 4.953071576557683E-002 1.25999909512019
8.728040077827945E-003 -0.391422764697000 -0.411853194596003
0.588776606451299 -0.126077693180575 0.127356932479953
-0.518231226393134 -6.298314749783873E-002 1.43972484059680
-1.18590179948696 -0.888035817251687 -3.302838793887964E-002
0.207818906603193 0.481708439081312 -0.945695644154168
-1.02467268154813 0.482108560231849 1.13738060383344
-0.901081885131468 -0.503595432103890 -0.909971037726015
-4.650960614451565E-002 0.240115760513332 1.114564137709276E-002
0.338335225584327 -1.03387025175318 0.489860269835203
-0.221553053827083 2.37676232890378 1.16416935615847
-0.935403632148429 -1.76139875294249 -1.62435029028643
3.62316712996700 -5.340277591930472E-002 1.363037442812939E-002
-1.14857135775135 0.679169874622548 -2.35027710309199
2.06893392888058 0.671748478721567 -1.88592576400142
0.332738500609688 -0.909289757523110 -0.119821764939166
-0.310442112430406 0.692015557561005 0.424914204174794
0.564448087259103 -2.30609909642359 0.530711138609628
-0.215467519132295 0.551369834458320 1.26569712837894
-0.422775997222635 1.10426727056928 -0.954481598973086
-0.167816253886444 -0.716398280770665 -0.471982618348263
0.416786431832921 0.590497051368791 0.541663027006037
-4.173310277015056E-003 -0.130590597767817 -0.747351099410095
1.83453565902264 -0.786129156989995 0.702457059126263
1.23636378633046 0.888101421336717 -2.45063634945484
-0.341516978977805 2.09874484421327 -1.12895479482448
-7.719524291718922E-002 1.28392241827396 -0.828218257710897
0.262694496279990 1.63560842119183 0.961685458456046
3.86114605504536 0.730424495865236 -3.33142174617278
1.87148148428575 -0.311944182867928 -0.455914020942204
-1.47026871057242 0.537967734449608 -1.36349657457216
1.94607992261152 0.445768046160456 0.610740883626290
-7.529549434040905E-002 -7.175721611185271E-002 1.252878470238169E-002
4.539612701943908E-002 4.741331671729847E-002 9.261220487487071E-002
-6.354740215399096E-003 -0.844141619884026 -2.01466960554251
0.770133015313659 -0.126751855305798 -0.576922663715826
0.123043624932966 7.214849444522647E-002 0.690295188687951
3.13653605410079 1.20615804466734 1.34532157158032
-0.894704518536002 0.459949107869524 -0.721619332856968
-0.160312056413802 0.554250717875537 -1.08806047078747
0.533508900613643 -0.109209163003416 -0.549108035524953
-0.998738980710567 0.291259714092356 -0.870181903462955
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-30.8125714336968 29.5966771820385 -21.3288054592732
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-15.5118180142926 13.9194836943954 -1.01996617495719
**************************************************
Configuration num. 144
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.138472808963640
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.91651543069117 0.549426311850832 -8.788511503143741E-002
-9.469276727516205E-014 9.71013356706648 -4.505615188456895E-002
-3.174635124673406E-014 6.990611162387132E-014 14.0755089084164
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.57300009440976 1.89737730985758 13.3955786922720
3.70559387221045 1.01276401130340 5.20590935325084
1.31960770853527 4.10731835217878 1.41037057707521
3.70933922061138 3.50988441743754 3.35384323355873
1.06548926947320 1.34846473863686 6.83084719487394
4.28096799699775 1.64571682475644 11.9152427583219
1.14843279702441 3.93560060895695 8.65884885031366
3.47234543774153 4.09623240472836 10.5818611065207
1.30799057368413 6.83025509476935 13.9734082784792
4.16752052080402 5.83216893525650 4.96471008451984
0.658216874686157 8.86891766694553 2.07520235056822
3.48976189926569 8.32551232453183 3.30601392580999
1.86217682000558 6.38702345857805 6.90473547536318
3.72052708339834 6.63773949347922 11.9893674453347
0.651983207011286 8.79252840518606 8.70962040218227
3.24282237336276 0.194338345245031 9.68760132860697
6.38515043369524 1.87410072589958 9.389204345731170E-002
8.49254606563006 1.81575422200366 4.81903675180017
5.95411658975179 4.52038016634606 1.61103820763386
8.69293092726311 3.75510030116264 2.25188802541606
6.17875737597387 2.00288336523000 6.94049863285562
8.72369226599485 1.48298458814376 12.3130254082061
5.76900767424466 4.62204405079925 8.67019397541121
7.51051985368949 4.07915999485491 11.3055720228017
6.09131596815555 6.95318166493361 13.8910525690383
9.33462813003555 6.23785712308332 5.28750122461510
5.69673546531251 9.12611849842125 1.70408339849806
8.13928043854387 8.69423050727733 3.68407101823043
6.60748261999346 6.33648562707558 6.50489118805197
8.72017427154931 6.47705139271980 12.4783789338755
6.01257142602772 9.32241218075213 8.81062887274824
8.22892066264491 8.74796719111463 10.4887046605799
0.727340162861747 0.785201142384860 2.38309941491849
3.45133296514435 1.97164637480075 3.83622383836759
1.00976171466276 3.19736228517018 0.140080170746676
3.35211314618583 4.53329009893177 4.55087217295366
5.21948900673220 3.94862854037302 2.96710381006412
2.68268378667011 3.79109250713969 2.13160837966226
2.51816422490215 1.06499067440961 6.26002284738934
7.417425222646462E-002 1.56530790317121 5.59864476251696
0.246598422577946 0.354687265486933 7.80680823731325
4.61604267466902 2.77477487637641 10.8764486281696
1.13064866039526 2.71892237959240 7.68899233304711
3.28630260723784 5.11963075238886 11.8700318087361
4.31894005349675 4.74657658156369 9.37636488430604
2.04361102031828 3.56473181131907 10.0003465525969
2.93706611731963 2.33539209212413 12.6553070241010
0.328720197392191 1.34227255859070 12.5294119461735
1.26508556585331 5.64988188020060 0.995084670329217
3.97535116110453 6.75423733136164 3.64279526932253
0.843603131460710 8.21562807194302 0.612488350756000
3.62288112860662 9.21097316138483 4.65600775313210
4.11615755583445 8.98705368467574 2.01647992622501
1.82504420317683 8.27303817710107 3.05343868985851
3.26172726700856 6.59160008697245 6.17517873662054
0.827280795519331 6.43856410433178 5.68978843714206
1.67669179416863 5.09041375852344 7.80191334247330
3.46769960108574 7.51120298910138 10.6854799051844
1.40158528286802 7.54377732236656 8.01275715464899
3.89944222788819 0.289919950093769 11.1586494414851
4.40255496685461 9.40149130918097 8.59023884579309
1.67265364530645 9.21213617213801 9.92740362694423
2.83230619222194 6.89771669656821 13.3872396251649
0.270041778333158 6.52606890488006 12.7731729422532
5.99850050858779 1.01726743085804 1.48145962307685
8.46658629292078 2.76374468418375 3.58470259539830
5.98383831773721 3.40937241208573 0.392204230514792
9.68143309075271 4.72497296865040 4.78683079796543
0.207059732135565 3.91121141669909 2.54640729609763
7.42286939940132 4.80405760338189 2.13231058272572
7.32068939127646 2.38620296855282 5.82037361532210
4.92452777012094 1.56257006896961 5.98042332689035
6.59901633797363 0.918350729504216 8.03422193491569
7.95391611610738 2.54621043358035 11.3479379718392
5.95571649137225 3.43463255634278 7.62361500089818
8.67575547171160 4.89160505369631 12.0747126787635
9.57394453016310 4.55587834829517 9.19205124256055
6.96852825825580 4.47293154957008 9.75131713850146
7.98055523258794 1.54267379207669 13.7079092599905
5.41364225016851 1.38521787272800 13.0073825684447
5.49101849421799 5.87992594973713 0.877683007443920
8.43509174090867 7.19272153188506 4.32991677091514
5.94881146252835 8.41757058433628 0.303965203837735
8.48435014503076 9.95510111707750 4.72916397612038
9.06775246858415 8.78602941786047 2.35675281619488
6.63197850861912 8.64943774212226 2.89417494100742
8.29583658328462 6.05724363309529 6.46113428023626
5.77255344666529 5.65197923524656 5.36980665876720
5.97194080537403 6.03590724710283 7.91218906640884
8.22977744378514 7.27837026524915 11.1072823669440
6.48304219323827 7.93161444222847 6.01601286422834
8.70732355313531 9.71051913873940 11.6695022824760
9.07554857618962 8.84684522509913 9.09078707995213
6.76652721201130 9.30111918153990 10.2745026291944
7.67318979108520 6.72129771983763 13.7536283586869
5.29590193335609 6.87194331340067 12.4970437227258
6.43657119390318 8.11997712532781 8.22089965853534
6.92462267039862 8.62302080812495 6.55416266922209
8.78792552267488 2.94842685326188 0.971400090622023
0.430088057737766 3.90199851456075 4.20239068013010
2.98473671795362 1.62912255836117 9.31473224117878
2.70735854724888 7.62753906690303 10.1429340442966
9.89520538383721 1.65050660913471 1.75557955942031
1.84105683850309 0.791934274812951 0.192901650062510
6.28197611941384 4.16090618855154 12.1981089140557
8.70579735243147 4.70704573079937 8.68821037219667
==================================================
Total energy (eV)
--------------------------------------------------
-777.355890414681
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.310150306136905 -0.268449788286830 0.514626428152816
-1.97220946949502 0.491396962581289 -2.24385565759173
0.406348967327638 0.969415794020389 -0.503973414610859
-0.945211978371967 -0.973242014237727 -9.989330172840773E-002
-1.47956913347289 2.05485809442158 -0.239111701188704
-1.37875469302445 0.121077308872843 1.89979524764775
-1.72556823416963 -2.30948810368336 2.53728713006743
1.09319106265686 -2.03119594974341 0.603698934914888
1.09595673092576 0.425418483145791 0.216763210577735
-0.151567791619124 2.19449119895510 0.861850913543917
2.932839972583000E-002 -1.66080142331263 1.54516378787081
-3.16862391504948 -1.98512248988159 1.76174034764732
-0.930503450391195 1.55846172775764 0.692672914331034
0.717827104864273 1.35613097827740 3.41521902880982
-1.10990489408280 -9.721247567117287E-002 -0.486864326714512
-1.49274059603520 1.43502321860980 0.132219260120123
0.560420686989293 -1.37887820307521 1.37496838994904
1.77355778906060 2.65196135490444 3.46373494672113
-0.442301571379087 -0.530465042534346 -0.559409475253547
-1.67997780108912 -1.25971447185548 1.19126696351467
0.684743817668389 0.799076503827212 -2.34696238197715
-0.137219914863943 0.309837840909106 -1.88955197059169
0.384206159936851 -5.034286831848605E-003 1.51971061843395
-2.50663742249749 3.806078497497601E-002 -0.450928416539753
-0.217680898157902 -2.03621813178308 -0.695866177514533
0.889199183077880 -0.477558710033203 -1.77076865835242
0.589732618861078 2.32736079337704 -0.460914449154691
-0.573275245328453 -1.57417832334608 -0.591331358376764
3.67900439396857 2.96611829881610 -1.20352936841242
-1.59176780866859 0.431874101667973 -1.04025194293561
0.672438537484832 0.537962004826107 0.177325891148222
1.18153200661933 -0.164077637972653 0.456196413565088
-0.416771060123087 -0.779083150665337 -0.745217058362296
0.617181273052087 -0.119690414323783 0.849481996676010
9.676890464533915E-002 -0.326535040037284 -0.649368989036604
-0.472286369308796 -1.26177463434580 1.09514516302820
-3.991930362623657E-002 6.899467992874834E-004 -1.29923861823351
1.82260755717486 -0.496015362181485 0.250379048268164
-0.570468425942094 -0.321948113962323 1.01385569278415
-1.05771821057998 -0.253248670153717 -1.08998691384833
1.05477501426636 -1.67483954144093 0.601370930092206
-0.972328783319209 3.00341789198030 -1.47528493931979
0.681667070544446 -1.99928930335649 -1.44172465281413
0.193587961491777 -2.97982221071215 -2.12536116687117
-4.978739236568539E-002 0.725806154530485 -0.635960033966194
0.631643125512131 0.906473486687991 0.305424037997727
0.405380717173521 -0.467835648862654 -0.559480822374224
1.31638413500484 0.637205438693449 -0.347227849524387
-9.943322757309386E-002 0.461206991274398 -1.547980524790195E-003
0.316564609484841 2.04940648485090 -0.743182517823494
0.447696297989822 0.325921363838715 -0.984142233204358
1.22574142002528 -0.590688218725520 -0.303328728787232
0.526341857655579 6.653776091402187E-002 -0.532488592389536
1.00576105392398 -0.116462531176055 -3.997883413424750E-002
2.18331154009105 -0.702753591932524 -0.112640980583445
-1.08711440267038 0.174740109200469 -0.287318365767352
1.58052898831123 1.92045188355955 -0.992549637885898
1.81518684203543 -0.338420995889324 0.244194902023531
0.852497383703052 -2.808144371530759E-003 -0.883093999544910
0.267927745990406 -0.524570178379463 0.796093249019889
-1.03737899057158 -0.463753691964175 0.800029980048397
1.55395271266727 0.425349036624573 -0.873499378065108
-0.279798016134926 1.25121651027828 -0.560040490013455
0.342189551951863 -0.315907197884724 0.219928553804819
0.590476429947116 0.563614175772363 -0.886415068686256
-0.640898777095736 0.916268086361712 -3.58076658695071
0.289147408297171 0.205157965796654 0.630963267172253
-0.184261744747982 0.794198840733073 0.806202697008964
-0.454019463350038 7.577988573684817E-002 -0.236886908656861
2.71172237759510 -0.322996309612660 0.647520732794220
0.137122706074825 -0.978829442221897 0.377577770924011
2.44465668594835 0.508165313320989 1.64917639615693
7.780463160703965E-002 -0.547590417780529 0.231832424267798
0.377094099245198 -1.14301811085350 -0.729894251552548
-0.976414574560727 -2.989090135960166E-002 2.898925952676469E-002
0.747143174353349 1.06466374891484 0.113673802543368
-1.78247649389629 0.974096343183190 -0.249352373977167
0.806493386315352 1.215744695085292E-002 1.28020948816690
-2.46883265083739 0.210886661361265 2.39122603978262
-8.703537511827822E-002 -0.650580209755602 -0.705070429588899
-0.813792659819576 9.649375374163782E-003 0.541790936850222
2.348196371550057E-002 1.73345840850431 -1.47361310016736
-0.194472146721134 1.87608949262964 0.483804839308443
-1.32232097202407 -3.47548800858011 -1.53135924988624
1.40343685003844 1.16691633699367 1.753526310305719E-002
1.18267241301992 -0.284987265857540 2.27897176607330
-2.93788215169088 -0.874512896119223 2.74882987216630
-2.64093222426609 -1.52087097053432 -1.84441543038211
-0.211976619601606 -0.296684355606003 1.12597133120668
-0.160035338730747 -1.32018396985058 0.484222535178322
-0.125625172879604 0.285681022094696 0.463743165883041
0.991110008217102 0.281512031807960 0.517669349753511
0.446528444307916 -0.157474391416957 0.818086016163100
-3.06849176238617 0.693883004607676 -1.26672233670358
1.96553192886290 -0.592060287185258 -1.38801894230480
-1.38432643572132 -0.497473606324228 -1.61968541046731
0.354699802922543 -0.646696559577953 -0.250814641628701
-0.140415615785795 -0.515490499270848 -0.295069247382081
-0.188595771478029 0.380599907389865 0.931332466652727
-0.377750819424580 0.586207669219976 0.558311890109207
-0.208631518576267 -0.912407410971725 -0.339405128896923
-1.73817927699532 -0.269248920013101 -0.583929625734892
-0.211362633913054 0.736619642576147 -7.665141237639966E-002
0.522683517209770 -0.352025021425788 0.488607968520640
0.663802367250841 0.343662984653792 -0.626233786098275
1.79900983110499 -0.214452911999473 0.803497159322064
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-8.25982855741552 33.3609244820906 12.1445972914796
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.86640046171644 11.2060714549200 1.31598921366121
**************************************************
Configuration num. 145
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.137574159581450
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.91509988635888 0.557230086024783 -9.164940046374832E-002
-9.349220244842673E-014 9.72645333376320 -5.471135824948647E-002
-3.172702317427314E-014 7.124876319619328E-014 14.0635929516885
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.63185518264747 1.84012846878250 13.3930897040149
3.68753031350883 1.02014919278641 5.14038780159457
1.39662264246655 4.07864090132719 1.30186829914669
3.67571207108118 3.46553430422698 3.38149666086904
0.953199993337967 1.37473254894796 6.76271821738126
4.25229736235761 1.68399121701591 11.9472474597162
1.11356623162710 3.85862227683823 8.69141465773365
3.53976460040477 4.03752338927143 10.5389157379901
1.30173127553149 6.85343925440484 13.8703888161528
4.08174953896005 5.95890892884446 4.97316588482619
0.716491257589321 8.88984352500374 2.16980620349403
3.44097919711624 8.35393651255245 3.30858814662838
1.77054089465723 6.47532733982507 6.90643061772119
3.66834379023704 6.70776586380786 12.0937113654658
0.577100870555258 8.70205284474637 8.63444279942642
3.10459453458538 9.90027071678201 9.64104163130218
6.43349087171942 1.83860937461408 0.164030368274273
8.42595709223874 1.93934726344383 4.87260346287493
5.93627416247138 4.52025203680356 1.66902884859103
8.65980436079916 3.82785524622342 2.37202584669341
6.25546445485449 1.98364348657619 6.91205282189655
8.73149564202543 1.47751872777113 12.2748018120706
5.86174199183369 4.61852042034628 8.75514064705103
7.43919195573435 4.07906821785821 11.2881867608158
6.01203242692153 6.92328064511194 13.8155453114761
9.25168823454744 6.28322848243471 5.27319426816327
5.82298741173434 9.15165254568491 1.72742160629028
8.19214581942013 8.73043978135514 3.65181750208814
6.61945791628600 6.40556955146440 6.46448717502159
8.74798904474823 6.49045384294176 12.4103646167621
5.98314659016578 9.29162050881134 8.69443308240996
8.04849960865789 8.82353126853780 10.4376918070787
0.790276841366824 0.822380079004091 2.22437588579519
3.52833468829123 1.91044871394653 3.86109028841090
1.01010033872043 2.99745161568730 0.193573749414669
3.37701167657533 4.39987291749488 4.66466526653678
5.23208257037958 3.92522152922548 2.97083944815639
2.77734205420265 3.58016851383631 2.01444160670804
2.42137583317428 0.915571269482716 6.18953105617513
9.85057201535532 2.08288592182171 5.37952213441585
0.405355129341621 0.359450601007396 7.85921872174848
4.59988744908963 2.85111218737688 10.8057259924777
1.14046749077162 2.76433792009454 7.55451343315324
3.37295846487047 5.05011658424112 11.7891270030849
4.36628401343346 4.76356422163189 9.27241461310659
2.07042021175134 3.59213513891082 10.0026673506979
2.99646269773400 2.32841570976901 12.6515437759330
0.436769407412893 1.25258979839988 12.4669501768693
1.46027801747420 5.66872400432914 0.953219364693316
4.07068632369761 6.92515180031677 3.66057644079420
0.886238861890278 8.21129165054255 0.630338814192825
3.71924212159693 9.18665168454117 4.63709355330879
4.19285301975282 9.01105204996985 2.01251652347733
1.81807604836535 8.22910459749997 3.13717107563400
3.24362523428350 6.63638854124724 6.20164298922607
0.803112852764503 6.44972152902229 5.69563513595486
1.82594396182742 5.10853986591282 7.81882237818191
3.50601007473081 7.46427718194082 10.5944916454250
1.35609069417605 7.55398783887747 7.95552297565868
3.79655556253775 0.356866908710511 11.1600931773773
4.40765700325265 9.43322031355902 8.65946852281224
1.60325694481548 9.22512231034011 9.80092344164723
2.77982378596087 7.17066509987893 13.3250321397145
0.403090788968045 6.46281840023391 12.5996752909261
6.11406754376266 0.975728876064694 1.41622242975357
8.56492165059605 2.79564899053602 3.49489477305168
6.10655047260618 3.45035172089322 0.457461307909664
9.59600208130406 4.81138091984783 4.82595384670342
0.216385843548376 3.79944206629833 2.48295700220432
7.46778053710287 4.90653605532768 2.17177298895468
7.30838269169611 2.49483547243807 5.83358239564970
4.98083767113240 1.53914106343637 5.97458645323120
6.60751745832945 0.892887728240636 7.99767264722096
7.96572998550837 2.48438415852381 11.3034302442227
6.02215437453922 3.41486007678541 7.70056179340066
8.67434095627739 5.00924904940959 11.8830929156780
9.58796984984856 4.65159891418708 9.25635159647615
7.01826417490980 4.60501858715286 9.86735702718260
7.97006121158716 1.59639344841158 13.7751541905381
5.45565637576980 1.33692349460938 12.9636530829023
5.35879444282262 5.86774818627192 0.916509234338723
8.49440518466641 7.18979990718776 4.25493437523768
6.01283650060636 8.43176626854909 0.293531231510205
8.21404781671439 10.0058067478589 4.58691671144635
9.24881671228626 8.88699887558496 2.52284015276538
6.67049304135185 8.72583408668955 3.08674051524015
8.19759726589026 6.03040850269084 6.57125361517707
5.65716881555424 5.62706917541749 5.30737808241630
6.11685764049541 6.04164372741285 7.91403324040237
8.22889312324471 7.35098362673567 11.1527144338029
6.53790123017222 7.94511630069939 5.91037435167932
8.70664133058709 9.75612732279372 11.6565460780339
9.10730100736861 8.79517064459845 9.09550705070517
6.55480756670370 9.41908919149255 10.1760201852356
7.73617128963910 6.84942320496218 13.6783616479045
5.24521739460165 6.90454820715178 12.3741892633811
6.34317147600440 8.05367591636373 8.05628939994966
6.94132362055980 8.57777891877137 6.47850359850446
8.57629354371614 2.98129233801250 1.24796356143426
0.605131909978454 4.00446786953654 4.69065803782165
2.63940156302997 1.26887375728748 8.96898760963116
2.42292729828516 7.52328319283205 10.4811417357326
8.650766283726033E-002 1.38314108392357 2.01399489073771
2.15303506065091 0.690366695420473 0.101045504804204
6.24179683226390 4.20918863399416 12.0188833099697
9.03089062986959 5.04950807468339 8.46848883018021
==================================================
Total energy (eV)
--------------------------------------------------
-776.649544756550
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.824668030715424 -3.04550394740430 -0.401251737430350
-0.259428366207234 -1.72423975195755 3.00713128739394
-0.705985377880984 8.524736069385504E-002 2.51439880634860
0.746623687811806 -0.172378347570574 -0.703927465241340
1.17944785951518 0.523796799158911 -1.09126554251657
1.47214119045983 -3.123580009424958E-002 -0.822821859330240
2.60387216445779 1.90354113720469 -0.101004398858317
0.182962447115147 1.46679327298692 -1.75798283436821
0.142528582040142 1.14788521268200 2.38262190129614
-5.573127659428162E-003 -1.36618684478045 0.233629878504021
1.33455063456910 0.853089335131904 -2.82158808591756
-0.144456599403236 0.345972998728034 -0.203676128140190
3.03373415446470 -3.12925784065546 1.31315536976913
0.286327804347911 -1.93715078334002 -3.19189826808860
0.895192409081140 3.24240060915077 1.04433231982811
1.23727928580955 -0.911098527986523 -0.247835463818577
-0.628253962158251 1.82618305754730 -2.70129556114839
-1.67935967391887 -1.57621162371042 -2.89807006795619
1.76798447345255 0.830283307107554 -0.979369586876557
-1.38862652124722 1.37082955555325 -1.80290995471904
-2.58570921728814 2.31697877345776 -0.201736920136352
1.14074360746378 1.80997381978029 1.98794963392474
5.200013032720155E-002 1.02364077185992 -1.54802294240009
1.91803963012886 -1.32893454442391 0.912299042211339
2.08886753979348 -0.781170823075991 0.854876282694541
0.818158430793489 0.408223768152207 2.19936062013917
-0.955995291674756 1.448217013974504E-003 0.864860093149047
-1.75316471627695 -2.22067081680763 1.14252013482472
-0.953158677525174 -0.505245531974476 -2.01524705634764
-0.718787605368593 2.01165149608757 -0.222645405465502
-0.981804706788882 0.719328604256895 -1.32410240604183
2.76101983634041 -0.615495035144904 2.04225851101397
2.60969608905342 -3.24474529508004 0.854896488392838
-0.206198385581841 1.71828278799359 -1.79570670736486
-0.587542313558615 1.94882916173794 -1.894142237988414E-002
-0.207397801979558 2.00744857594319 0.196651128163148
-1.58279541804177 -0.659136855346154 0.146285782282221
0.383347591972112 0.581880058586716 0.417742626961740
-0.726330114208532 0.830632437363315 -5.031709385362818E-002
4.80029437537829 9.842299680660395E-002 3.14791523426656
-1.01318775534096 -1.11216873715793 -0.561096179596600
0.384573712594500 -1.58626819474365 0.982963017161900
-0.360188287372222 -1.17855972136064 -1.01187149804076
0.113448158933234 1.68354911184537 0.802583977906129
-1.29004632714049 -4.373348411605674E-002 1.16489584789468
0.111350729650834 -0.242551673388185 -0.150681780996468
-1.69687894114397 1.21311127891094 0.692816607426860
-0.826808940035005 0.377931586875477 -0.136128170952428
-0.360251580297517 -0.804814297980975 -0.640490813180821
-6.272608238811155E-002 -1.71298812632362 -9.721588564104812E-002
-0.130695239440901 7.679166962790944E-002 0.296075419851464
0.812698783718364 1.09491665966184 0.490715829078434
0.327759936244244 -0.301961086967631 0.438470013118643
0.913764706222780 0.278482685581708 -0.132177706579567
0.412613710548444 -2.338911464165153E-002 2.797632024343919E-002
-3.17867981666106 -0.227212570976013 -1.87562796506332
-0.967787157705446 -3.932783180242111E-002 0.268494241012236
-3.92588332915873 -0.501798594174551 1.10631809218038
0.598606268739616 0.213099121349872 -0.385694452485777
-0.278701287426269 -0.135409716635224 0.128784603649295
-2.49310536204810 -0.186767974247341 0.559294307228521
0.633478910977248 -1.25614728649497 0.945945800834526
0.524998777083187 0.362241812588321 -0.152796147914126
-0.962462529382184 -0.685990242520987 0.774306239038695
-0.246437128687786 -0.597830841803607 2.37068186908327
-2.00365855199480 -3.05738741775034 3.04541989865190
-5.501631823550800E-002 -1.67343333082879 -0.325623789290911
0.892045431418725 -1.45542610344459 -0.253459210955692
3.35099449718369 2.20843171187331 -1.33359241034283
-0.388233347943007 0.409764090372990 0.389469251390561
0.592698953416018 1.195558290763154E-002 -0.132664708441541
0.167226011671701 -0.225799094267633 0.442789199072440
0.894439805757053 -1.06920133491558 -2.158654315292513E-002
-0.750028101379657 1.99697460611358 -0.941521263500338
-0.232163507725938 -1.00228144650291 -7.904810593693570E-002
-0.257315916278785 -2.12232971938834 0.313458007472565
-1.87536192292531 1.39704935061991 -2.26827523089664
-0.157652474651530 0.181827460143798 -1.40350317858589
0.851180674045433 -0.316121097283565 -1.12140461888010
0.449245279716924 0.544293861324368 0.461411771159310
0.514679584964385 0.859475674612635 -1.03927259365476
-0.906617879680402 2.38811805498241 -1.67432287314387
-0.234514976041440 0.196272271924954 0.695271533735293
0.169806993125585 2.06257511391487 1.44593419327856
-0.796236685873526 -0.268911908092572 -1.01534146786604
-1.10905801258101 -0.201303856363437 -2.06369350702241
1.67595094988614 -7.980673959478370E-002 -1.01934193523257
0.357413516409002 0.653945155085855 1.12111753243109
-0.812769114041590 -0.954424225488487 1.51285054936055
-1.36238127753750 1.46707923668784 -2.03096284185294
-1.04906676068636 -0.681698933022252 -0.748206723678802
-0.684838389628802 -2.33948289964356 -1.80324760326102
-3.39898573361248 -0.475141142248121 1.93046266448353
1.52901505948794 -0.849314046288135 1.32721063687793
-0.706008192683695 -1.36460121199632 -0.612237794512673
0.948777999184352 -0.296308820019598 1.13103988569298
0.403286788766771 0.161913313793281 0.446052872841234
0.719318823899213 1.24599089762030 0.761781976881787
1.956893857804801E-002 -0.682091921225819 -1.36287338584391
-0.733531893304589 0.237759100588409 -3.640335793861637E-003
2.096282366345328E-002 1.74225569103395 -0.528960790779286
3.24695021830016 6.288471940210935E-002 -5.992554847430784E-002
-2.24908667385973 1.28598136781664 -0.738815523401788
-0.142756924958430 0.235836651975913 7.346748649080570E-002
-0.725065236638716 0.104645935093801 1.22739598179804
0.605225341322605 -0.834789731944614 1.96099109287472
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
3.66724895069427 14.3516841393306 11.3241563148403
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-20.2549708160061 13.8194117571894 0.141446348910034
**************************************************
Configuration num. 146
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.137574159581450
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.92148421183252 0.563306615229385 -9.928467787693421E-002
-1.031758255072292E-013 9.75557663466745 -5.394041268037307E-002
-3.159473082940830E-014 6.933274833521526E-014 14.0497419488721
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.74640082117784 1.68314822972664 13.4022825068289
3.68926969967519 0.997937000295442 5.26013756026737
1.39335198630374 4.07488144710902 1.32450243906968
3.68678365067377 3.52355051286780 3.38515654593589
0.967796959220053 1.35253965667517 6.71805441316801
4.33611798320456 1.72362693722356 11.8930034447534
1.18091481688048 3.90384388314973 8.68961341896935
3.62230854743902 4.08603588654765 10.5057779476694
1.34544202688277 6.86891752725150 13.8800713020710
4.02772644312517 6.00229635465705 5.03946493955114
0.727588446756657 8.95048566245596 2.12996775379071
3.47746911980038 8.39138646765721 3.33020838610293
1.76454459624365 6.41410119590200 6.93816076109746
3.72580341340056 6.74536738167817 12.0012377571558
0.579252014542367 8.75540281689746 8.61421094961037
3.15049310851834 0.211731640193545 9.72230186188481
6.40361348335850 1.90925528992956 1.553499816913109E-002
8.42900131672629 1.89183702081329 4.87950233030251
5.96766301625883 4.63790539119646 1.57507986299336
8.71721194722270 3.77800189552605 2.35443736741308
6.17112204330290 2.14281966688751 6.98650448066882
8.79468823962449 1.53877441081439 12.2675900018067
5.87574229962028 4.68193703359668 8.72323310789297
7.52562786359843 4.01540083186370 11.2501800291075
6.03524044329412 6.94722897775595 13.8718323036713
9.14577055435392 6.28210467376722 5.31302811704135
5.75474112132290 9.25772486771173 1.73639824166950
8.04939681993159 8.73880040145606 3.65698238443233
6.48048241848136 6.33919630931691 6.39261325616383
8.66917109811512 6.58769580479459 12.3141599512815
5.99639809555133 9.39396368514526 8.68085505481259
8.11009943848182 8.92091016969948 10.5787633005789
0.881808187688204 0.829072592612785 2.16124146099934
3.47068671867162 1.95704676977494 3.87703291194561
1.03825571325137 2.98453447140443 0.140518386564664
3.32372074853529 4.52251854071135 4.70559351329087
5.19339992640021 3.90150154512790 2.92544000781644
2.78338344425781 3.62000467505809 1.97294263548748
2.38694913798055 0.897226966921572 6.08207019431578
4.492685217104864E-002 1.46358879644091 5.47681372086940
0.330427653340678 0.307465182666796 7.80110862585153
4.67055592003698 2.82729284320842 10.7489967345909
1.19020516346064 2.76082929793693 7.49774883942994
3.40690168265995 5.16899599237010 11.7517548803609
4.34342223771975 4.77705216611878 9.24055923118631
2.18186391108045 3.60871396011230 9.95690403704669
3.00878277622572 2.45428631735806 12.7022423467101
0.523575980840035 1.22245920935646 12.4536395203751
1.54659923112376 5.59024351135545 0.856316408165402
3.99902848741135 6.89621730346193 3.65689181304643
0.880526915633568 8.26453211753641 0.623501760840963
3.91479458262422 9.20861177198384 4.67288587057556
4.19877233299996 8.90494881584906 2.02051095571545
1.91933528705335 8.30133928745053 3.18402988783652
3.28434695145333 6.66389276852239 6.30098744885725
0.636623631825728 6.48930914093964 5.68737834807981
1.79576579000929 5.13478574514836 7.90050987159320
3.50238877098228 7.43681748032702 10.5576735197768
1.30907165991455 7.62460741647729 7.83954974328924
3.70683764733405 0.460710591396012 11.2759832516274
4.32706730479927 9.36823150034554 8.70004867393194
1.74613473015406 9.17751202799279 9.88529980712785
2.84316662465069 7.26786753149765 13.2246137271420
0.386372591887511 6.29616610788264 12.7329816497075
6.12877094098130 1.05284857801257 1.48999144820447
8.47247830569731 2.72937251117507 3.51693841829180
6.15497869872304 3.39394956039269 0.473171080173911
9.58389428261555 4.79061082266627 4.79290723287912
0.244700278809984 3.97540387637517 2.42774622195273
7.48213159466270 5.00797197167807 2.29054495262971
7.33077343230676 2.50085167556268 5.91736607759493
4.99029951453323 1.46194294769517 6.08262651612329
6.66582125846352 0.881170940655202 7.89717672448966
7.99120067891059 2.49140198444003 11.1555959717420
5.92269207041697 3.40371412484554 7.80367264807008
8.64765351997936 5.04219513754462 11.8681066345066
9.58668406407977 4.75567847878215 9.21908745069819
7.08738904482465 4.76980022390799 9.78855057187917
7.99916326671284 1.62741912548718 13.7098402188300
5.48305946251712 1.28075833721481 12.9182378826552
5.29981742047518 5.95486424339854 0.879895420701315
8.36658060997678 7.21986440929224 4.17336336417961
5.92341280768202 8.50220002199411 0.306344528962227
8.06284962128757 10.1415903229543 4.58800217715965
9.19445379683550 8.96583964274770 2.52105041078558
6.50375998103318 8.75927658407801 3.09098764332920
8.09462830733035 6.00342705772614 6.47487901291507
5.52927427861886 5.61637762953823 5.34929967811654
6.19423104080878 5.98823943168544 7.92574144809830
8.02225326408148 7.38727421099158 11.0577045076197
6.54746983558916 7.92772362063376 5.89679305716170
8.78828577512098 9.73899604844173 11.7225288528942
8.97403901034206 8.76811129061458 9.14598727119941
6.56266765954264 9.39399993763907 10.2433692058220
7.67096157570092 6.70532983645858 13.6950882662373
5.29428924490139 6.84637510484920 12.3996384746287
6.52890259554824 8.14510999560250 8.25800588821857
7.24011601397097 8.31413808416080 6.42249476792097
8.55893477185406 2.92414433869601 1.08456264623858
0.469349295585751 4.16193599082365 4.20963018847908
3.06363354087090 1.60770304670555 9.24831264489015
2.80336742327062 7.25804707699746 10.0765533621455
8.254872287941202E-002 1.31787185014731 1.78109197450454
2.11794460497191 0.674084095775210 0.338268085712570
6.33842072070266 4.08594802591906 12.2662398883901
8.89643104571837 5.07118436102988 8.59811901527945
==================================================
Total energy (eV)
--------------------------------------------------
-777.198779139693
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.330233972444675 2.23320880791607 1.31053944567687
2.03460874477197 -0.261349154402020 -3.18686521651569
0.886997368075352 -1.28720730921917 -1.88724371428658
-1.01768580883634 -0.546008576158351 -0.105910864867287
1.53298954207266 0.713922418076528 1.54341787376013
-1.78283821201293 2.22681996644506 1.91860575527796
-1.02840755995479 -1.43678339402657 0.329489568344330
-0.337260400916088 1.05870914563839 0.778486962827561
1.68637681840829 0.610582874547290 1.45338799355714
-1.91802443946707 -0.847780044382907 -2.81012761308833
0.741174257652246 -1.65838874127889 0.556974408445169
1.39335791848228 -0.135946022404598 1.93881422795859
0.263331045284761 -0.406289595925642 -2.25395468583437
0.550336171161444 -0.917914685914126 -0.514777831211370
-1.22036354661753 0.917418531218800 4.10086442121862
0.727576574716978 0.637401852693558 0.984538197646768
0.778194780202767 -2.40755616968417 3.19150229403274
2.591806558337486E-002 1.54616689969274 0.560384041590430
1.28726628851303 -1.99796847642908 2.74841927448370
-2.18317114360650 1.53616050630208 -1.31106252857394
0.741280634472403 -3.85395512643594 -3.00445647879625
1.50748683794558 0.176139430251751 7.239788977938838E-002
-0.644124993793340 0.301737556866532 1.93039602056601
-1.60420996101575 3.28114957076104 0.143863777816120
0.885541722068321 1.56589027299832 -1.46181596785653
1.04581868115821 -2.194986577157657E-002 -2.86189338242126
-0.274752957140121 0.224696394340873 -0.332387615164546
-0.349016086498237 0.612429665095411 2.453327734448691E-002
1.82416677183042 1.62813047175828 0.155367494109473
5.007661189156249E-002 -0.697957780571058 1.23827608524561
-0.734431404754477 0.258428184197442 0.741761672629403
-1.21935977096722 -1.48945027121826 -2.75728344989661
-1.28005123019871 -0.164607160253764 -0.131474735172049
0.520200150364679 0.352548861361782 1.10921957017633
6.851949521570179E-002 0.377309380067772 0.502740682824281
-0.185273890159118 -0.220645025740477 -1.13057851826897
0.767836086338547 1.20224210273950 -1.87325069872798
1.39043059434181 0.109382566147695 1.98315727093150
-2.21264718764448 3.043869548137891E-002 2.34971824684369
-1.50509144712721 9.604678731575509E-003 -1.04076755152498
-0.105040579098982 0.293280846655700 -0.523800944546095
0.194956838276021 0.338540240362484 0.519185262633756
-0.183826817923299 -2.319895857367883E-002 0.839609794663432
5.733742281652141E-002 -1.89442954903018 -0.890687806553793
0.471662715861685 0.724863795693710 -5.039120469662570E-002
-1.12075220142332 -0.291216734319939 -0.270319689510973
1.61868043456064 -0.948788193852342 -0.804799893380010
-2.01972071558461 -0.263784496822765 -0.673160831526212
-0.115563331844527 1.71326688044581 -0.564022899499201
0.150807655037225 -1.39812390211850 0.973525681074788
0.282620946821647 -0.906416150474009 -0.167285830095651
6.594129949083911E-002 1.15667758635098 -6.800712565164419E-003
-0.242769358537686 1.01571448131822 -0.825227381523783
-3.81302357935817 1.19734341641517 -1.86545042177610
-1.41562421269597 5.572386603199821E-002 0.952953257024665
0.961909035960002 -0.196956104655446 1.62825767979965
0.342821012918537 1.38350475802427 -0.880983722109979
6.32445607561980 1.90846110647736 3.98995005651705
0.581697668356843 -6.368578365214482E-002 0.144109047628108
-0.865829122345124 -3.06195214720437 -1.78027308295572
0.979113093379282 -8.443129994143819E-002 -0.192610166703963
-2.25563725553229 -0.517187708318985 -2.24293356907360
-1.82831624372374 9.499670981312411E-002 0.905141189115269
-2.53046852807928 0.631522116151073 -0.863450609767873
0.194443934697605 0.772030213978415 -1.58296959973769
-0.589681137321435 -0.258309812382392 -0.188743100245650
-0.607025364159486 2.43565768428223 0.309586810527605
1.72231374119569 0.159940879811142 -1.29730619990903
-1.16522615546400 -0.105361174749351 1.02848998486006
-0.192481857225781 -1.80042795946980 -1.16559827779406
0.895850451933355 0.330516266859174 -0.213275740777816
-0.375181056110622 0.878484722322667 0.534730741881715
-0.267863200232215 -0.215595328622175 0.783115333497308
1.38867240922467 -1.57191451655094 0.347417717450910
-0.727447879846686 1.06877598189236 0.766339945906436
-1.578412649811804E-002 -1.28461384246315 5.519307630607490E-003
1.41872461875607 -0.252526549322290 -0.757348339932687
-0.129638893732395 -1.94285341585676 1.90926937478933
-8.460452232229311E-002 8.506198855090703E-002 -1.02265403089048
0.295611907810349 0.458938942648237 -0.317128769940150
0.432067032818000 -1.02982752757032 0.540420931992572
0.615164223410196 0.185233997225092 0.756799817941136
0.700926164225166 -0.760055828989034 -1.194171597603897E-002
-8.978869205697657E-002 -3.34158546640646 -0.390060691193520
9.869602034639537E-002 0.536192121077291 -0.152001871466882
1.07378495505819 -0.354084903569358 -0.682052590220289
3.757493879935888E-002 -0.648734704115943 0.484912839700938
1.46985996356602 -0.653043343153202 0.424676406747364
-0.972785940579521 1.80771359983464 -1.20144849564208
0.436815179904056 -0.367005468387891 0.959461901467036
-1.56615132482373 -0.769015610406288 0.217938545544527
0.425738579822086 1.44669214410938 1.05417145390249
2.42154418912922 1.51237268094611 -0.233585180025000
0.615052709946493 0.650710801602461 -7.839745647515708E-002
0.384020679465116 -0.147005403069114 -1.22011563910087
0.604382360609101 0.246317451814144 0.726927737075393
3.587851340085958E-002 -0.495482588031653 -0.541936565321063
0.705097288482471 1.04947299728819 0.613185815878464
0.563914740056917 0.787382263588607 0.965305145870650
-2.23468446267952 0.415756611145388 1.80934192524625
-0.586421722392183 -0.328045884278629 -0.398076998683005
-6.01098930900090 -1.53747944736574 -4.06766733077685
1.02445380133802 -0.733093512944713 0.349836111250144
0.433800005145922 -0.175766767125113 -0.546909064675209
0.974162887936903 -9.234979929669793E-002 -1.10717763118418
0.197476337998563 -0.113685238277758 0.213645228487139
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-26.6191823905056 5.99059089329464 -20.3789057381056
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.46807792698585 10.1082506338707 4.53643316130948
**************************************************
Configuration num. 147
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.137574159581450
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.91933069365895 0.578893940663158 -0.118900079123080
-1.021337818748946E-013 9.78502962594279 -5.651953474803456E-002
-3.193761738069593E-014 7.113107155480254E-014 14.0335818721401
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.78773535302236 1.68071106018908 13.4069991624560
3.72867652948541 1.07560994651977 5.25258168302324
1.45950898911922 4.12408153343873 1.35528235795950
3.68546322014904 3.54419398057610 3.39960810442873
0.969013530035476 1.32007926221608 6.72125863094427
4.26566356937751 1.77833974379805 11.8991416828158
1.17530017380048 3.78767045177062 8.68703697831816
3.70966469458195 4.03950830519704 10.5017947334331
1.46574024285288 6.93135047045744 13.8732056358207
3.92748563575162 5.98406271991963 5.00835813389581
0.647735833415681 8.91747966778067 2.04183291495312
3.44106359969770 8.53131950082444 3.43386503273623
1.76120272833465 6.47357812297701 6.92852976754002
3.79711677399133 6.75240783764579 11.9229067937919
0.547631722768083 8.87530848830027 8.75889263261919
3.21097296857710 0.227828242529283 9.70637319971928
6.39374629973151 1.89428679658303 0.134957727379649
8.45198903894956 1.86346066620185 4.85073454012606
6.03725835560585 4.57654547823411 1.61530966847778
8.66129077223431 3.89989060427817 2.24931045913109
6.17466525176648 2.13717681748397 6.95383742647080
8.84930796521952 1.59452853697842 12.2123259624413
5.87193472341459 4.83556960252853 8.79415741310197
7.66377798317911 4.09589423321683 11.1542648284179
6.11010094868321 7.05186416976711 13.8452551915824
9.15287471437207 6.32251584959570 5.14262984896468
5.68550758956146 9.30875339719302 1.73355349075016
7.95655952080667 8.79825129565258 3.65727725219518
6.49866460656209 6.44457326495446 6.30559244136486
8.68076918021708 6.57376571495148 12.2731158967715
5.94014481087353 9.50414616818461 8.74667439194652
8.10918511758596 8.85221681351798 10.5212555323083
0.797491379496975 0.774936102800261 2.15594946674471
3.48898468845091 1.98396180309280 3.88035131316340
1.07383016721801 2.96601465575384 0.209736010456297
3.18860603611248 4.55864907541665 4.55280753633964
5.18862892417478 4.12842440896063 2.87973485858003
2.90609484678737 3.66382957523249 1.97621312707152
2.37282286150899 0.925447893314925 6.05406458767650
0.107599052818903 1.56509699906478 5.39781124563213
0.104183107643785 0.351361268761408 7.83912188297373
4.78915928443772 2.83915616929617 10.7597390980858
1.11339233788109 2.84494300818090 7.38913161672339
3.49649007292769 5.11707092634085 11.7224496507326
4.34675568935848 4.87395722091623 9.25959971873799
2.20322151896978 3.59829283332266 10.0155350747517
3.12465998277570 2.41192246012397 12.7440459059285
0.510410076928399 1.27324801456427 12.4897670602710
1.64513740605700 5.65196071392090 0.848360914908919
4.00068810424299 6.94514033181287 3.68979041402755
0.869301168658732 8.34539977696931 0.519285717650231
4.01012162540918 9.38359276385614 4.67348853496315
4.12228892538167 8.90904487557193 1.96162274513890
1.83412012384979 8.42980521472591 3.04345853467500
3.23264952937594 6.60973943946868 6.35523644699631
0.654286176995714 6.42721666269069 5.66894431155939
1.77927036457063 5.16437262399220 7.97880179357270
3.62595839626428 7.52180684965558 10.5112946838300
1.30497451899018 7.79212994567568 7.83400081094482
3.80693408101664 0.320934854380500 11.2320304556032
4.34475076677841 9.39715394078738 8.67009556690458
1.79389459582697 9.19724000286211 9.71380093793443
2.87480642019329 7.21793263816060 13.1603502028036
0.242668143096169 6.38859336141751 12.8721032125435
6.03433746211368 1.08836770140842 1.48091651753588
8.39741699743891 2.72449342901170 3.42029168471706
6.10702136322550 3.46912237843880 0.454140292328226
9.54394899995899 4.79933269822466 4.74190252215189
0.169461127551309 4.08852667039972 2.38595134316056
7.46553523732997 4.94693815179474 2.28959409282019
7.40688231067237 2.43663470853881 5.93158877665796
4.86088450684215 1.43756397126633 6.24603139409318
6.70389504185455 0.856462517874859 7.82855234972051
8.13955454409839 2.57266534366090 11.0513876664059
5.76517655951722 3.40353712620956 7.91298392653292
8.72770624060498 5.06249881768936 11.8268261218094
9.60296211088150 4.74138045118960 9.08552780151206
7.01439932233561 4.72199768939047 9.83493808480741
7.91311416047469 1.62447637662151 13.5362122224930
5.49485270208673 1.28999968028010 12.8742565378918
5.35368896016050 5.84845024632268 0.796446408505173
8.22404754144352 7.24036872901470 4.14703870699983
5.99876026563352 8.50544828152653 0.351134497989019
8.02270423208692 10.0342087860711 4.66329161362609
9.12474613769145 8.95931721567276 2.49312971495561
6.50344547393509 8.81706861793815 3.00602002210728
8.13379405885454 5.93356936680865 6.41435689999907
5.46381150213770 5.71666817870213 5.33192696229509
6.10997071243839 6.17598174813536 7.89519851752426
7.83914546972766 7.38702743087201 11.0942545659425
6.48319870014351 7.99594781266902 5.81727858205951
8.80337914187792 9.75866078144394 11.6850194237557
8.99666289302814 8.81711579004794 9.18459689469339
6.64912025615125 9.46648903784254 10.2693877151280
7.68864936903391 6.55456586648174 13.5414184063790
5.41671738595194 6.83638551352900 12.2718642527306
6.38193738443645 8.17289182471865 8.02682034575083
6.51210849952672 8.61121072652326 6.57392194464625
8.81574074249660 2.94889240191471 1.16194663173598
0.273418199349006 4.04581491990508 4.15519434769647
2.64865382282085 1.53457885919438 9.17253489084088
2.66975526077346 7.28018622150897 10.1657859735513
0.342564823773662 1.37438385568442 1.54961679383185
2.34400061338676 0.462419796180679 4.710220149773454E-002
6.51713736496199 3.94674362077674 12.1484879367183
9.24727158587230 5.49752849015929 8.60854964516423
==================================================
Total energy (eV)
--------------------------------------------------
-776.862226213761
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.240525509251104 1.36881538218380 1.09796392377320
-1.35164353075924 0.416339035280555 -1.49997117701935
0.178144989009104 -0.832687134380970 -0.799466565818037
1.37706759816222 0.228539587758638 -1.69339347317694
-0.984353591457708 1.17902998388865 1.42596532619255
3.45177241623257 -3.16673076947523 -0.192898815450199
1.52381501586113 2.44823483815731 1.244990195201290E-002
-1.28419110154561 2.31362782819867 -0.724447970195053
-2.31936131488074 -0.335616968024928 0.289927782828230
-0.484789869783536 2.115094324397106E-002 -1.16859782411908
-0.477279666069342 0.535762385065768 0.532131110272221
-3.519639746974024E-002 -2.67437379992505 -1.93166718506885
-2.98253581171478 -0.697961376528893 2.08293494880916
2.26825315604567 -2.18771789807739 0.153463381387020
-1.42899464641819 -0.686956041484732 -1.67972614916191
-1.28084105926459 0.519647936825320 0.398728209282115
9.755797345783558E-002 -8.581640150106533E-002 -2.78673799995031
0.778863863633871 0.865056644444015 -1.81557948453777
-1.22395509029773 1.83491682667485 -0.749083429327289
0.457591431672291 -2.91222881141471 1.71267088981030
0.356770559481769 1.283109711326064E-002 0.806812047055453
-1.32690764700355 -1.74124803194398 -1.37244078533081
-1.19235976921010 -0.628698147934778 -3.29198961970110
-2.30992020092776 -0.241048669286591 1.63174891882786
-2.896112277043306E-002 -4.97698491335841 -2.53148326486278
-0.546853149038238 -0.965247650236403 0.802125646018163
-0.761287056683628 -0.210659809254216 -0.769626524425786
1.78632355503000 -1.54440309876763 -0.619146152234115
2.39803445464512 -0.305700752469807 1.81332361489502
-0.773117632602191 0.912591193785133 0.386765524621211
3.21566293172466 -1.74936034499754 -0.999952274898536
-5.359374972167229E-002 1.01602112485878 1.32098392460834
0.180616271075348 -0.829109682760110 5.067964170920690E-002
0.942125330848669 0.762191757647819 0.709627540170322
0.969138900148197 4.730708298207208E-002 0.418575838280388
5.846656093154098E-002 0.660272898482142 0.845340042271146
-1.95209804834118 -1.57913906461425 1.80955099994921
-1.42264854983025 0.104756864651515 0.234025349844213
-0.840460517770978 -0.416840317977222 1.57524141860299
-2.02199097295287 -1.13027938183180 -0.367712600197711
1.63059812298255 0.681738708383141 -0.827384245040851
-0.937568644472067 -0.534377800056474 0.504600814505549
0.366186164768286 -2.21597790472927 0.326264851562266
-7.472881846620417E-002 6.563098887210901E-002 -2.569548986413569E-002
-0.450579076297043 0.464934190826832 0.861988335909566
-0.947460402417815 -0.804465214080854 -0.930606779445265
-2.73019480144347 0.836181897586283 0.845193439395980
0.362506882304553 0.160025009001093 -0.226726776594819
-1.188318935057605E-002 0.332555216224923 7.089028337728928E-002
-1.47990715956209 1.51159153104671 0.434508276621228
0.694648128164398 -1.37303307779012 -4.397976141837526E-002
-0.109436803318037 -1.18848410055994 -0.932538114007409
-0.115783903567588 0.930023499577276 1.07894120385642
0.967116960598268 9.931308108221950E-003 1.06349221750474
0.962794824215624 0.165266480252096 -1.20944018230811
0.854625643509661 0.538391795340410 1.00758668081948
-0.310177581670352 1.48908901300737 -1.04971795295129
-2.87161071850666 -0.766672435042875 -0.926131412675134
0.357479704636747 -1.67453582062544 -1.26841173637684
-0.200838286007490 1.49855105709919 -0.166944600294655
-0.600926443301486 0.684557251652159 -9.173616014103121E-002
-0.549875939297789 0.253051773018791 1.29604697237401
-0.430331104678493 0.671892490788169 8.224536978472488E-003
1.20906015256867 1.07421603381316 -0.277811968132072
-4.192801691272927E-002 -0.425128257179162 0.426736748230764
-0.441679663704097 -0.459387888507568 0.528145075854558
0.505675337231876 -1.56985944967744 -0.525808937441698
-0.209159216788631 0.144085580220574 -0.402492237217112
1.49314983413682 0.589133931959440 -0.193319898832667
-0.102474407682628 0.777644166025065 -0.629759674542375
-0.880464344756875 0.646656196791373 0.370452742547417
1.94779405263554 1.97691196555468 0.882173052674999
-0.873075342727257 -0.325495211156016 1.47047460814270
1.83774885940327 -1.83911417506065 0.213482747297975
0.886567455062029 -0.439161525365641 -1.21685061932077
1.47592179523950 -1.22709227976849 -0.595743760438151
0.116437826060419 -0.751956333263445 0.837049914986594
1.18835656775884 5.908380458682874E-002 0.633800140118008
-0.133249920556340 0.500626465711374 1.21194914325415
2.566616024480839E-003 1.24342327624994 1.03222346831255
1.52000482333334 1.56046830186363 -0.245566704200284
1.00652479315704 0.307702803158820 5.932171813092075E-002
0.436556394596705 1.46270310189627 0.477248802240906
0.949315618533539 1.76364971698671 0.696291659423097
0.227708941360466 0.471991652038583 -0.276510495904878
-0.459619360683799 -0.232719275248641 -0.334307323173956
-1.18622922566169 0.962143851390124 -0.927711173153857
0.962167896043991 -1.40320992513285 0.257041504025968
-0.263261541268864 -0.549532745471724 -0.654119340199229
1.65943448065219 -0.967682392305912 0.631178749794131
-0.545927402318927 0.374052019933634 0.214311214039013
0.286212571187829 1.32660071153083 -5.705165921358122E-002
2.65000858724599 0.699749171038920 -0.944233208807697
-1.91652998064268 0.912210204452143 -1.89643035108902
-1.71235352831667 1.10129252904055 1.75091681455405
-0.637536946218345 1.00791055354923 2.24233366852873
-0.358941838817192 1.66787358151071 1.35123862399103
0.118776319057177 0.292475605575234 2.276685385276931E-003
-0.443412448867248 0.313526886494919 -0.694729753407336
0.115414430850406 0.249879181907971 0.233962047042346
0.866268942326341 -0.585055901035040 0.140110355478861
2.35529854028289 0.763520869280833 0.389118446067683
-0.423867213850311 8.626555885267835E-002 -0.143622370354739
-0.302355123774151 0.619323180880916 -0.160382001937300
0.557879327051343 0.448809532170370 -0.447386263341498
-0.525817213470304 0.314346969513612 -0.364786826416865
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-21.7595640165538 -28.4673057475218 -24.0198222629198
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-20.3308742495396 18.8438293389010 0.778327970984091
**************************************************
Configuration num. 148
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.137574159581450
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.91086408421958 0.581378286526991 -0.129650825278498
-1.064500247860291E-013 9.80888393846064 -4.858597870249898E-002
-3.231039502433943E-014 7.261726950698869E-014 14.0136966118902
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.74497432619420 1.68810851608377 13.4654081248388
3.70878976036143 1.03159264272334 5.18658026508797
1.52591491570792 4.15759809396122 1.32969657448741
3.66911131697493 3.54245839375517 3.38833884630500
0.922940739977756 1.35631198002850 6.68705654884924
4.35013687868615 1.63731446582410 11.8844755311578
1.21081891017384 3.85541386612833 8.71282020129292
3.64766033737433 4.01174514092576 10.5365685694694
1.39597004132670 6.94757037825033 13.8639191566832
3.93436081380335 5.98810930925047 4.98185843221005
0.649810119774165 8.91305249174106 2.02467178136146
3.44592989882495 8.48193828815295 3.33799566691899
1.64485225362564 6.57292055251521 7.04938219444022
3.91022915029496 6.63721490020219 11.9050233447853
0.444916926902678 9.04169816081340 8.75055264712187
3.21641194641610 0.189823455933915 9.75553476255079
6.38084979841509 1.79679047189958 0.131214758238997
8.40176603693516 1.87932215441844 4.74712549575305
6.02290254188161 4.57282611084069 1.65756075048088
8.69660154501044 3.84646637935106 2.19097258640839
6.16295182657202 2.08578394524097 6.99224273007866
8.82276480624563 1.49186823869412 12.1638059051018
5.78296502031924 4.79876010384309 8.70004300618725
7.65882364538533 4.09931034232811 11.1509598482935
6.12527600882737 6.93657293442819 13.7606183112335
9.13136552520501 6.34744390130561 5.10299550138635
5.69161245361763 9.29345379851257 1.60690457151786
7.97890831108501 8.83377280732368 3.67064173642260
6.55319452854379 6.54474085336093 6.39307945838556
8.60036428131685 6.61345518764078 12.3290696838512
6.03969196226087 9.49682675877296 8.68674546539889
7.97063118862822 8.94556557374425 10.5147329568177
0.740460937325682 0.845784645904062 2.13164832602009
3.63831499528310 2.02481071803366 3.96362401714951
1.18286036982592 2.99711576174704 0.280334103495020
3.23317588293172 4.54521988571223 4.64055607378278
5.05864015370156 4.10536005826435 2.81690864458771
2.82277786235940 3.58824772539672 2.03303309838962
2.38925874875681 0.829477082626112 6.20504896183518
9.82577956274974 2.00777130326090 5.24218097880525
9.309040063752233E-002 0.434719492783361 7.77678473469731
4.70946747672454 2.85104151325295 10.8559019997351
1.23303884666261 2.69628016288782 7.50818097032384
3.50357542507986 5.09880519733982 11.7572027708270
4.38524655426646 5.06115191374852 9.39619882869433
2.15543334630571 3.60372996117736 10.0376046788336
3.02237216462292 2.36650836946062 12.6549113918614
0.470305906513922 1.29265681269117 12.4026945094887
1.73441138909182 5.75626067982478 0.963123945397987
4.01458390348348 7.07836667308807 3.75328892078065
0.845808092485683 8.33511962964998 0.567453983178842
4.06873291451428 9.32719993301761 4.55408911829123
4.08143937743348 9.10781350115174 1.95134159279090
1.80471506442694 8.52161662371292 3.04894531519701
3.13066234066928 6.58960539884454 6.34142687664831
0.602716139838647 6.29548179498187 5.79799864280366
1.77013655597469 5.18460631696439 7.91892047359037
3.72924083631182 7.54294633254632 10.4838299137224
1.18223992145892 7.87731759145256 7.83037703238466
3.78442436848972 0.330316497733827 11.2405175131030
4.46784307649222 9.40779442177262 8.67125148587622
1.72064138114743 9.31735009798358 9.71749392339911
2.80719959823870 7.23824849397258 12.9987811568701
0.149243770143762 6.67566709322437 12.8939020419185
5.99849251829724 1.09369924403157 1.55419621492045
8.45323158564886 2.68172485629412 3.33248601341271
6.01910206020506 3.34393228873597 0.498889432715259
9.49675871605651 4.76259449631803 4.62284446064398
0.222591394149105 4.10193159657101 2.31607778265108
7.55670740308807 4.93685883734764 2.24012530096109
7.37027979617254 2.48187506708905 5.89347083047773
4.89647327572908 1.46873172916877 6.18958048628562
6.73276911574070 0.929504096842888 7.93521985381992
8.15573558189358 2.48231880733177 10.9677289696158
5.67088411434138 3.37093837338920 7.91132312204852
8.90537246238638 5.05199379349610 11.8397000552997
9.65746969843074 4.62479509032507 9.05856064349657
7.11165994961280 4.73195590192845 9.73028271138214
7.96303356418240 1.64255429029067 13.6675115558515
5.51066536491980 1.18306081705626 12.9344104642619
5.58135551594083 5.87224491633720 0.792225334323077
8.29281386131533 7.26153049348157 4.10762024295573
6.04686833513116 8.52008568198426 0.247802682145585
8.01115426027591 10.0602429925356 4.71548589648113
9.11496766389226 8.86538692127137 2.41799908940534
6.51471616648174 8.74784055880914 2.97946996165165
8.10225936428286 5.97955165419783 6.31659734252676
5.49096680983427 5.70123569215081 5.44112873378664
6.06598342152125 6.32021692634950 7.90765382931085
7.86236347312451 7.42598241497620 11.1029135065580
6.41026699513571 8.02237803761638 5.78437262472822
8.80259168281589 9.86261143353077 11.6105819362805
9.09361062436803 8.80216522953618 9.26383059975396
6.53573676881495 9.70081436403085 10.2346549596531
7.60287417476796 6.54390343663408 13.5436216681811
5.43521326694345 6.97994883089309 12.2945848757447
6.58054642322376 8.23209606248899 8.33019054110355
6.98475081006914 8.67325754487539 6.30391584019121
8.81215969992016 2.88647377729375 0.992092440580315
0.453761744734475 4.20298995354809 4.05437947498356
3.12114561564133 1.56996021452699 9.15672701763968
3.03525955272427 6.99238659545547 9.89677497102986
9.83905252602928 2.04357578518924 1.66712621757263
2.13872950737807 0.647695253920870 0.371477471192507
6.55839116151328 4.05327174019056 12.2308090617243
8.92783917325849 4.96823646015295 8.51316975914339
==================================================
Total energy (eV)
--------------------------------------------------
-776.247552029305
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.17367077168449 1.34955016600527 -1.05937939462359
-0.123559404914424 -2.48547704587406 2.40248531085653
-1.34434101874395 0.332778690391489 -0.463248330340521
-0.142537352648683 0.183201368994776 0.791597826664263
-0.380031859105160 0.101831117648624 -0.443094424619764
-0.837781367607164 1.61525342976370 2.76971081610610
2.03437337448820 5.438015130315971E-002 -2.67719492734968
-0.353100765780166 2.76028481669475 -0.910056159126803
1.29112916819797 0.617109383944851 -0.182806662813355
0.334332236906592 0.990140508804910 2.15781506130111
-2.08360405692293 3.06125308879450 1.62033501635074
-1.12100636057221 1.73732880745016 -1.35099989980552
0.390695650474652 -1.83207710356129 -1.34336851330945
-1.84403889307223 2.42820974750751 -0.712688041703465
0.919068637962978 -1.85725796761551 -1.07177977686440
0.402759646834466 -0.322493603500608 -2.85892636007866
1.18023313178189 1.13117998926494 0.274194499799564
-3.81674939645869 0.314542935248504 -0.304347261301344
1.30566295799505 -0.723964206015311 -1.86346233331394
2.12929855478523 -1.96662449692528 0.522012211432582
0.499409600080471 1.32447270539686 -1.91812892217637
-1.08442917947791 4.29160673391667 1.59209599440465
2.36172672216403 1.63972916617730 -0.628257626459761
0.599938507157622 -0.641747481644617 0.841317888869225
-1.69705634373240 2.27157205306896 0.339973710640563
0.266797535533763 -3.29366460899802 0.173583538982798
-0.238106248211542 -0.338448908300322 2.88342740541049
0.692978305671540 -1.89046923029106 -2.41309953880705
-0.380901203542741 -1.97912939499365 -0.958488025692995
2.60321694474287 -0.793538908009235 -1.81985716766312
0.184917776652630 0.350422524544523 0.229605628542457
1.62137265300008 6.698153516781384E-002 0.552170123204571
-2.17107934584489 -0.856190190159713 -0.812267355124588
-0.294691920132082 1.38789914156885 -1.20666803762259
-0.197705876335189 0.158293953669539 -1.27053631143105
-3.201794828951833E-002 -0.283718562628606 -1.19964606488981
0.837555203070442 0.127078590623184 1.04417132625433
0.273815461657682 1.398896381662652E-002 0.846291318325832
0.177625418082528 9.872801341825685E-002 -1.16471752555506
5.58078095824469 0.255646687292803 2.86750904037154
2.704420667520412E-002 -0.373012191217661 0.215578577051391
0.709242170158470 -0.750690219833618 -0.213395673627975
0.262117833383687 1.19509916281611 0.976320218017632
-4.240041612836454E-002 -1.26985040351901 7.108655055684082E-002
-1.53720520392053 -1.55294082549961 1.38842960154872
0.123209476568486 -0.271967388557917 -0.526231349474597
0.860653526498385 -1.12440613128025 -0.358837088037137
1.84520643867478 0.542181691495769 1.63094455476396
-0.376224425363254 -0.254795051504699 -0.853207956091778
-0.304123050053283 -3.24514824651757 0.197468653775204
1.25696826997369 -1.13344101195000 -1.32611240261196
-1.02431402752275 2.33056955266592 1.09726140768498
0.654062312422113 -0.537537514514253 -0.195757190518738
2.19069149778368 -0.754629295737099 1.42477084117868
0.422815417178498 0.364216842164864 -1.31121046131557
0.939000004443600 1.44173032598192 0.557723290160034
-0.378406916501961 0.443303899264001 0.785781951563341
-2.25541182332471 -2.66284221340378 -0.805861754495279
2.503310588782848E-002 -0.242080554284402 -0.203207147650822
-0.102848222690337 -1.48205095285267 8.952598053477011E-002
-2.96080418325979 0.515367457282009 0.687248579475521
0.283875391300137 0.826835561998888 0.685076307797982
-0.739953918908017 -0.297918588930910 0.780494584688128
-1.22957831778291 -1.10213443066398 -0.961170096826261
0.365304103486329 -0.998860886630204 -0.638762146156663
-1.12694299987242 -0.428173480285399 -5.765664315782579E-002
0.407188768496014 1.09357418048550 0.517615082434414
2.57200354759074 1.64509809047875 -2.14238801026225
-0.131715379637298 9.672633950643297E-002 0.254960374903431
-2.75870006453804 0.424653138846154 -0.729137757390853
-1.06709979361762 4.718025765692290E-002 0.419567860026865
0.202900453021083 0.473880032965118 8.527338268440143E-002
0.174517009104323 -0.605921838808711 0.329052065819948
2.421017458037311E-003 1.04939136497195 1.14714239244266
0.592971802918486 -1.687622887406977E-003 -0.870898091765812
-1.45670429481252 -3.753917636615382E-002 -0.688499318567303
-2.34820597146744 0.274704096464054 1.13221278724666
-0.968794009974408 -0.411552986856669 -0.111394588916419
0.265060093166106 -0.340675202111233 -1.53703161442650
-0.779044090179758 0.581763926569287 -0.849581090009599
-1.39886720499594 -0.234573551076910 1.06852097484431
0.221028644306790 1.28115962121270 -0.136053816860075
0.188749093214515 -1.00995279417806 -0.111777083761609
0.422419612240226 0.477405414811724 -0.428212909009713
0.139836859018405 1.39874102925852 0.546968907722841
-0.822909342523550 0.543244370813795 -1.75514538747401
-1.05505165188021 0.351101935034042 0.811803690190506
-0.198195345802833 -9.038093116923145E-002 -0.175291976216280
-0.441922282750253 -2.74713450667107 1.39104380161050
0.360867579731281 0.511530557124959 0.154548718836055
0.950555014906161 2.44778167251171 1.37589054720131
-1.00910893633877 -4.00769370455779 -1.38056691182960
-0.752316644870901 1.17720529615582 0.384018025270847
1.35990558564554 -0.655417523929584 0.681375070529796
2.29471727911123 -0.421689367760866 0.936172992073578
-0.529832830495551 -0.620084730263936 0.555984569130934
0.597980065812101 -0.431336242341185 -0.483586502647541
-0.958228713025437 -0.576955182190479 -0.929811145003697
-0.239608202557692 1.13299952027995 0.632464500522601
-3.13878004197881 -3.514892344764435E-002 2.35768479154267
-0.267210911086216 -0.634986385379539 0.246159519359147
2.08469752196065 1.73562882692200 1.39529421390255
2.03255510467447 -2.22906304366220 0.665642451941712
0.339831636523557 -0.358095267443449 -0.312625373895039
0.664716218900119 0.247004362926075 -0.882653712519441
0.170308687603447 -9.807274988319650E-002 4.796238199270820E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-28.8487779415697 -29.5371870618166 -27.4768933711091
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-13.3586870150134 9.64294914173552 13.6290902952744
**************************************************
Configuration num. 149
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.137574159581450
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90299125219361 0.577108755804842 -0.132919556040837
-1.120026875864508E-013 9.82034644598208 -3.720809641753257E-002
-3.253237814702742E-014 6.890668313897102E-014 13.9991041523916
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.66425466729881 1.74477903037539 13.4321977188697
3.70691169150963 0.926381374930763 5.25263965060713
1.57392752475298 4.15102226681184 1.35256171145299
3.78674356291330 3.47429673890504 3.46040914697942
0.930287440021358 1.44132033095069 6.70963305810787
4.30861085884905 1.61657077753240 11.9523886125532
1.24903200128182 3.86685233843867 8.64596152266533
3.60307784620366 4.05321171395525 10.5454018512853
1.31148688136932 6.93994181554483 13.7583353371289
3.93328117886258 6.01064499238900 5.08949177088795
0.602166494153739 8.98307388691573 2.05243613614737
3.54840764881814 8.51763528334952 3.31018689606994
1.59596692117805 6.52953564180031 7.04557565759019
3.89937011567408 6.66141455815483 11.8899180784318
0.477984013721557 8.97172410072460 8.67739028738974
3.21211081267438 9.93898690499099 9.67970607707879
6.43797636463327 1.79448970643418 0.119357896359677
8.31448850078073 1.90313570006122 4.75690332934301
6.04762391394774 4.51362394231376 1.60757111032087
8.73948354493206 3.80671785246079 2.21726548889405
6.16149257175092 2.02482417216074 6.89664643476427
8.85610491605815 1.49448736963987 12.1511172007032
5.87642283523613 4.76171699395066 8.63719935698112
7.72909823107271 4.05514986490246 11.1476608587767
6.09617670838509 7.00813751572534 13.7825571142139
9.09129238574453 6.22199561941961 5.14434756540846
5.74380440972241 9.29862644692010 1.68064867914733
7.97512491210606 8.74758971691354 3.61876462302172
6.49268648111836 6.54557013567530 6.42066246173380
8.65911741861736 6.59316885147283 12.2972135450582
6.02729464680714 9.43421008171769 8.74901079156760
8.01809737096563 8.93970763020256 10.5746781463484
0.662648079050930 0.740797905096179 2.16302182369079
3.61381185330982 1.95903221994806 3.96333483828574
1.14583282089957 3.05569639107613 0.280958310266582
3.36709098534259 4.52055347973880 4.61916957481758
5.05916438046650 4.07848194716628 2.78268507157148
2.78226930447288 3.62263764697767 2.17643143533972
2.43046220780031 0.765113342455492 6.22083815704693
9.87063847143893 1.97681956754317 5.30392640121404
8.363223240665255E-002 0.470983573701407 7.72772140125019
4.68827153531061 2.79537680388034 10.8543211881448
1.29581803967003 2.72410408116003 7.53072454472269
3.50092197710687 4.99301345896437 11.8666428812371
4.47614009986135 4.88421727993050 9.51141072120470
2.20936793923170 3.46716478472101 9.92239498367795
3.01191983064445 2.17038559619179 12.6600402019626
0.517303727552446 1.31792720143643 12.4306708880476
1.63184659970809 5.72454345785394 0.769116444297195
3.81746491822339 6.93685027690068 3.74559677081352
0.917212825672869 8.35395961332064 0.571981230952440
4.16559917112823 9.40889236261370 4.52336860544409
4.18190594030049 9.06880470035432 1.94418054576327
1.94532336009924 8.60569789482244 3.21639105122122
3.05640687922858 6.77312897721125 6.13361633882588
0.440323010419880 6.34663053573154 5.90113458616982
1.81765442532336 5.19326384514213 7.93103051975850
3.63395812466058 7.38996819424954 10.4963379057123
1.25110725515877 7.87272376589046 7.75905807818879
3.77490963214626 10.0156204044591 11.1981824161475
4.33566321969517 9.32141298622416 8.63010515458391
1.59012531072964 9.54869467042903 9.77800391005525
2.74921548634375 7.12525755691901 12.9983247256447
7.971003994459724E-002 6.74218237963600 12.7631850113782
6.09710312621079 1.04637660080001 1.56259790109966
8.50505312828561 2.61626369063218 3.28592069582086
6.09643007952330 3.27422815345643 0.576592052446479
9.53799140344768 4.83201195077701 4.61214764761363
0.290136059387349 4.03556343201913 2.27667886969283
7.49014029270496 4.91698804013760 2.22525914969119
7.31593281585238 2.69802777294728 5.87488866449032
4.93607859797098 1.52207732262585 6.10628975358684
6.73823688963548 0.868096982753239 7.95178369317166
8.11619505886047 2.46364868369057 11.0386582223227
5.71049400013029 3.24538038406254 7.93632159001242
8.79304495091849 5.03308384760501 11.8432166034381
9.55781667877262 4.44460240872664 9.00627893902590
7.07905163534329 4.67109552166396 9.78747306822873
8.00270013209483 1.60296393676315 13.4995032359712
5.52778965444207 1.25698243537474 12.9166283353086
5.46543595239076 5.87453324370744 0.817159240890151
8.33134447399824 7.21677503008994 4.14188310477181
6.12037535252290 8.56669274350868 0.224796684292287
8.04990171412382 10.1016076600481 4.65967594443784
9.14881828537566 8.97160761584865 2.38416499133212
6.52303186502519 8.68731611198491 2.94288593809278
8.02988635014877 5.96086064610980 6.35703543481648
5.49006096579136 5.59202047662099 5.47989711120580
5.96533149756766 6.17551791665966 8.02859623985066
8.05257211775774 7.48124688165367 11.1176814221281
6.42273904117160 8.07432355733755 5.81186289584666
8.85810218738437 9.84642987842046 11.6121614169196
9.07851126716442 8.84298990087985 9.25505676693434
6.61590894221455 9.68142299074387 10.2795964184730
7.76019920252226 6.58411672071268 13.5996826340130
5.40076552904865 6.97873469491636 12.2981016916375
6.66655725482131 8.21706552876634 8.23927707114773
6.90046704829914 8.79960688467002 6.10414108052092
8.51202681850165 3.28181574802269 0.941019341738524
0.186582787435721 4.36884873811329 3.52637762140710
3.30960363078910 1.41948353598235 9.27744010600234
3.23697999568106 7.10164737877387 9.71515325933987
9.63071617527966 1.70977353961140 1.80606360298510
2.25305299471485 0.568766937468479 9.684498817208927E-002
6.51131569988095 3.97748339300846 12.0712105682297
8.81274664060622 5.09148468053365 8.75077689805256
==================================================
Total energy (eV)
--------------------------------------------------
-775.130745271028
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.34060999086163 -0.257075428435780 1.16251121029381
-0.358146579435648 1.47338116347959 -2.173773322577966E-002
0.989094079547421 1.85316324240127 -2.50335226400768
-2.29502626445272 0.402281157326597 0.234549059501254
0.824608245737093 -2.70942534946722 -0.478539766556307
-0.381707363672627 -0.971919061384390 -2.46220044727962
-1.59943859031519 -0.564271911567031 1.06384082667073
1.50616239563839 -1.66676251617177 0.610816949427763
1.63806930499965 1.74662740206464 0.609192500611275
0.669139639878413 -1.61163243906440 -2.89170733423753
4.97221473770753 -1.89174629951588 0.832092484814170
-1.48948873911668 -1.82420238798857 1.57354115738287
1.39850273041954 -1.07323964809960 -3.65658019139907
-3.52253804393121 -2.05261620476833 0.795629760798376
-0.276221151825332 1.86389625646502 0.142979198858140
-0.552022278679498 -0.260935614986575 0.641829640433195
1.57082811197010 -0.562191702532603 -0.336753000853305
1.76353226612191 1.00762186484454 1.52955324985053
-0.646642521314630 1.41636807816379 -0.665904998811463
-1.71735362483220 1.30750840511394 0.609250542954933
2.20309529983740 2.13403729166276 2.56771572184185
0.129564044312046 2.26820359492814 -0.773429206479624
-0.996216151445429 -4.66485951253678 3.69001368630910
-2.75624675232879 -1.15108918968262 0.237076216577194
2.33787726636317 -1.51001677897972 3.586049015368425E-002
-0.978371459993839 -3.939188030801405E-002 0.696653904585197
0.260513341812088 -0.472627197412899 -1.45540890108501
2.27410718528093 -0.132451985094799 -0.315136281576259
-5.005199749595160E-002 -1.30309218973661 0.390958022350639
-1.16264917470610 -1.56914984415642 -0.731628480421733
-1.17341995119388 0.648117466763551 -0.562680416006255
2.62253930528885 1.58490300316004 -1.17528747549514
-2.33394665495554 2.76103758318402 -0.931808178931186
-4.760521310577319E-002 0.187723625996644 0.196601620771677
0.155441170820079 -0.752772218411912 -1.55072996754483
-0.446291119308660 0.360849075913054 0.946250694479860
2.37526869359746 0.152102335298021 -6.597682461371920E-003
0.596522891069656 -0.150073373204800 0.480676658851398
-1.59483882499749 0.747694640936931 0.171614443005306
-0.479555576269993 0.796682065719927 -0.662273903950969
0.548806653336932 -2.08610699570462 1.37027232053582
-0.900904425744835 -0.494598252653981 0.653892614631944
0.673354907412585 0.827579844785791 -0.330274541332407
0.108304812706471 1.37419056876244 -0.158386140598370
0.268330005603833 0.892934523717724 -1.61346540126520
-0.420286339335766 0.835208066360365 -0.191984672607162
-0.618490278487456 1.64719872342217 0.477190537698782
-1.22817411653813 3.285513032050170E-002 -0.401377992504250
-0.347778412616465 -2.31607937932819 1.32019921341515
0.927357973473612 0.708227865052673 -0.766351702185245
0.490293100816296 -0.970941465176103 7.942691564241514E-002
0.145312588455199 -1.23219144001424 -8.785952663879275E-002
-8.297736905430042E-002 -0.233712828464930 -0.725467180594419
-2.69067343840911 0.556042601541576 -2.01554708733374
-2.54638608369982 0.179209451185518 3.39183583489609
2.32503440079163 1.39345839276367 1.50523757662817
-4.771473977399363E-003 1.26169822982052 0.198298323949819
0.881694219585858 1.52281357157608 1.20590797990966
-8.023029271542097E-003 0.986093435999446 1.35526766082694
1.03265038893522 0.638361951347462 1.08371119760111
1.90709810183707 -0.697114822384128 8.155620443931591E-002
0.380852483820760 -1.10202269647768 -0.940695519929228
0.394851711216491 0.703102966590220 -0.393427242423143
2.70711267084482 0.265626893433892 0.211968633072821
0.748597819325550 -0.103224533892567 -0.936474335821925
-0.932244349079674 -0.442115814224069 0.322583109567607
0.132664365418240 1.26176631948834 -0.583432096943981
1.50621025013259 -1.57439933473307 -4.35089257009888
-2.87469484293717 0.624824954498660 3.56903719802100
0.975993424652897 -0.481671853706731 0.471657837337162
0.213405962366606 -1.93947208750746 -1.00854328877591
-1.20954062496141 -0.773892867113515 -0.716782855225985
-0.888220163395280 -0.132609460055964 -1.08542476104376
1.02730657668401 0.339271324157653 -7.225539753049326E-003
0.646887043608033 1.39288226948286 -0.820825423426774
1.20975315542968 0.491259396896539 -0.162334704569093
0.119185855501422 1.45225097908157 -0.394711559464019
5.471039675281721E-002 0.165789956842242 -1.17221909828063
-1.74635610026592 0.233038716140482 2.55579584081364
-2.133577930815816E-002 -0.160055575163175 0.317202646185624
0.431743446407403 0.199951279366360 -0.142998930686623
-0.405048668743459 2.29229328691122 -1.15792529707704
-0.344566625746948 0.151131716267768 1.46664694594045
-0.675212941085017 -1.34855060279409 -1.15346519308189
-3.62161149534250 -0.985629326711423 2.29627452944458
0.286642479501109 -0.265935501024615 8.140875316206181E-002
-1.46710192229506 0.248632592326410 0.983188552360789
0.190515088480948 1.71470282657358 0.838820247962840
1.10930876108959 3.00624189133149 -4.07472310786411
-1.49358966579599 -1.60805484844559 -0.411141076178444
-2.26756957297964 -3.11285395738598 -0.440433602494351
-0.249023716252121 -1.92276317275967 -0.353288632260422
-4.216422567018391E-002 0.698647622237856 -0.399047565162741
-0.555875294274667 -0.735821898360098 -0.408933707773042
-3.24233926939279 0.569457743431554 1.42590364030529
0.726298796180023 -4.224937491744211E-002 1.01357242179188
-0.147085300140845 0.146155636694258 0.221798620781680
1.73217687466503 2.57188403013286 1.37172982210695
0.552524042334027 -0.980579650647862 -1.20453427447716
-0.684340388511423 -0.285713975295404 2.45959004972257
-0.473149421726726 2.03439612629188 -0.930388294497770
-0.907623827892016 -1.27648344672072 -1.99953241255780
2.12315965898542 -0.917846811695229 0.477758049884151
-0.558464252819275 0.129271619107266 0.528549839474897
0.729278143870905 0.349497971048431 -0.189444064045178
1.60763261063977 -1.19987842882310 0.381417792560873
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-19.0711722618647 -2.01101040463110 -8.81024589688655
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.758284821689154 17.3612943749403 13.3311679485913
**************************************************
Configuration num. 150
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.138761354034144
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.89743851396386 0.577201255561962 -0.144262878140809
-1.148593443692860E-013 9.83114006904600 -2.292451512959909E-002
-3.252485536463682E-014 7.040365825793417E-014 13.9668418167543
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.62241113301114 1.76936306965521 13.4463006958212
3.76135970222236 0.879485691879482 5.23911668410355
1.54083144036911 4.17960931373084 1.39617208054427
3.75855785334397 3.46542673809506 3.46467305870980
0.929913640521665 1.37562714416628 6.64644989069535
4.25881478787516 1.51840521854680 11.8967767782897
1.15850686047681 3.85450865754505 8.56999938554858
3.62923662472984 3.90517796940497 10.5025851860777
1.36709699561812 6.95746637769697 13.7698374298267
3.84348992444652 5.95075856084170 5.04358439524662
0.657786837625346 8.95848453266576 2.20370661140346
3.54415914452588 8.44745760368886 3.32748654173210
1.63845836683491 6.52993478329775 7.01929289176796
3.79586395402817 6.55363043569043 11.8729352066910
0.478924123435075 8.96860097733942 8.64036795335235
3.11840791442730 9.92789752432457 9.66669051463584
6.53835955159820 1.83054303826510 0.167466953540468
8.26367757663290 1.96997185919910 4.72511402787573
5.97755220194648 4.62963517736029 1.58668209861748
8.66432365326394 3.78266461165394 2.18318703428250
6.18589103988091 2.07812812889328 6.99419205632325
8.83420826596360 1.58433276200162 12.0624338858432
5.86102211720429 4.67955005412934 8.75261235739592
7.60891263764846 4.05094608837778 11.1586469497946
6.14402527592319 6.97729458389720 13.7983294831670
9.01251718452953 6.21440663511486 5.24967228650559
5.76992427508963 9.29466573485914 1.66578031139679
8.11056079769057 8.75514278458201 3.61907975818198
6.41248792013618 6.60686536729162 6.46279774699320
8.60390748947210 6.55201823846401 12.2942849323772
5.93604451367289 9.42571075760323 8.71794414114982
8.10534978828126 8.99269308088797 10.5229237146027
0.623068485747620 0.813132606981771 2.13352821863088
3.59431327280237 1.88913434175439 3.95844593283258
1.15401700184739 3.08838983925871 0.246715599798221
3.28549903420911 4.48350971054902 4.69064100358173
5.23610255792235 4.00350512085746 2.89978235854502
2.92857038550218 3.60190531943162 2.11131484329910
2.38568380098653 0.803214688520131 6.21011074578945
9.80529800259885 2.06361758009865 5.38719190308524
0.212999075623747 0.357368076594221 7.74580193772346
4.71030907307485 2.78705154827762 10.8768753188773
1.31090185531588 2.80483304749459 7.39159810480526
3.50448215140951 4.95396460641846 11.8408988958386
4.46390476542212 4.92828490535144 9.44391841738727
2.29085787768056 3.55197362153547 9.76530644146987
2.89485674409889 2.29705124154869 12.4878052793284
0.473470646744719 1.45761391387323 12.3399222818226
1.56305252079220 5.61786615805823 0.747597956741513
3.76305635765640 6.86388780999158 3.61754751110387
0.898015822731403 8.29336776852881 0.638953068551380
4.26197585196399 9.27099927844322 4.64442974470647
4.09844771085236 9.06284443926455 1.89105985342082
1.86361394593502 8.63638046731860 3.19941886929527
2.96063944694354 6.76658504183354 6.13176536679724
0.476152021487676 6.36218310259979 6.01795454878742
1.84788535870128 5.25756039307729 7.94771199597199
3.58759496338518 7.39082032408597 10.4714038883815
1.36978950795073 7.91778674957767 7.87794290323400
3.77287087153667 9.97501383739211 11.2463425792841
4.28681226222291 9.19404959781129 8.49793923812588
1.58058565875030 9.46974253600036 9.74296904149078
2.77509029190065 7.16227998921819 13.0343943123326
0.115845977636656 6.77070346313256 12.7280974516029
6.21079101378492 0.993859548623499 1.53334449103438
8.33582979630750 2.56108225196960 3.24939871425707
6.16369257463112 3.34771089555590 0.538987902536687
9.45833337561487 4.79733182634939 4.56951672614085
0.202482937208140 4.03671934881614 2.45721833456301
7.47564472039526 4.88483219216400 2.15455268885028
7.09216116782778 2.64074135071985 5.70957542798142
4.86191031431027 1.60036941942301 6.25815516578004
6.62170067106484 0.853529512257570 7.97456811022571
8.22110418715783 2.55727923768555 11.0515637693423
5.78360995625809 3.37627160923710 7.83804370625140
8.88123491467010 5.03967944992973 11.8285881473880
9.59843652615831 4.29350444683033 9.01664406749232
7.15270866431199 4.68024773779217 9.71850682226403
7.98574677897904 1.61282989407434 13.4400192323690
5.45403407426608 1.42836969699932 12.9658967554298
5.46822983345078 5.87407880971642 0.859551574479325
8.34032950999287 7.23665597898664 4.17242032082205
6.17181133286084 8.51329561848919 0.277029179605220
8.04364417256880 10.1628253197418 4.55936768021680
9.04365139245207 9.09066926389298 2.44360555316923
6.61217581988990 8.76045688688634 2.90460777682253
7.89736179165404 6.01753604702876 6.41303608243943
5.35224605997579 5.63428864964554 5.52858775783589
6.00427019850646 6.24046908530768 7.93240987407200
8.01772187405416 7.44773505359819 11.0449875329692
6.26545380100789 8.13804752694013 5.81662828003910
8.94400111521924 9.80957162192736 11.5850118524349
8.96308742161746 9.07277118805128 9.12624723818246
6.54894306572868 9.64190276818685 10.2968739282919
7.64521455029308 6.48824299167048 13.6086350391492
5.33146388369016 6.89920997105590 12.4187872355023
6.45557272676077 8.22696493379063 8.07700426269688
6.38732690315771 8.96000725619311 6.33044416346437
8.79959700363451 2.84555708508121 1.02519018853780
0.360485869204489 4.40259420671789 3.72854505591377
2.95380713175880 1.50622892489925 8.96138422918184
3.33999529194057 6.72189977735629 9.78011684426839
9.72776077029106 1.47411783272594 1.29896838885643
2.09469366457747 0.693140788969295 0.329678772678985
6.61805020699243 4.26530117463124 12.1254129193359
9.02867304503366 5.05665790175690 9.17015858179331
==================================================
Total energy (eV)
--------------------------------------------------
-775.894835025236
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.59820424717169 0.485635206654115 -1.83886055121480
-0.334692714521421 1.42656198238585 2.22832915376087
-0.250167124422476 -2.48115778939961 -2.239207130221504E-002
1.38487744452338 3.648305725039295E-002 0.984320961487380
2.25383799234250 -6.661603670873743E-002 3.46295325970418
-0.340231876709432 2.92704400593514 1.36071106862017
3.33879628933711 0.762299717107869 -0.174677794217072
0.822097284878699 3.02968390886140 0.869125299881522
-1.00831191927463 0.381151032376595 0.136573619787937
0.624634446219493 1.14783808021137 -0.796743977098571
0.580698643712234 0.864418747989325 -2.40972502838924
-0.875709829388059 0.588931811414223 0.716936600623951
0.935400030845590 1.87858591532983 1.16530740588221
0.269658170869279 0.974019682232177 1.42127189323828
0.516931595557397 -0.304862785311059 1.74792892440449
1.46552409963381 0.673163465293148 -1.64852316216250
-1.83615436340749 0.394797856883604 -0.602238575042682
1.03592132398794 -1.00554571862973 1.34453186013085
1.43902037785975 -4.65874043224776 1.85655928355156
-0.436947966847393 -1.33488850032107 0.702398620765888
-5.678232079019236E-002 0.420541334557564 -1.47100098941225
2.19099894776868 -3.64042959466962 1.62587774361352
0.567221689877289 3.32063600521576 -2.12699802724251
2.22084219277645 1.62347517005546 5.941213628864481E-002
-1.22593649284310 -0.478177671959783 -0.178513282777633
1.56074395811498 -0.800823714936014 -0.420500685114640
-0.864549300539339 -0.953246920909471 -6.406892955953208E-002
-3.92299094272050 0.747490528360448 2.51518395750380
-1.86449903691264 -0.143559844598349 -2.27827810479631
1.42298512043762 1.35070220265460 -0.486430699406648
-0.704312446993605 -0.716626433817044 1.11255481950868
-1.27902288206111 -0.675290735401888 -0.836469915491919
-1.96986580117032 -1.55378796076183 -1.98978621126192
0.200964496650523 1.17160065859269 -0.347510017114132
-0.229184893490845 1.21113587985822 0.937261018464298
-0.715859273020865 -1.46567672751468 -1.06985627954468
-1.12453876869209 -0.245229768330870 0.647508673376333
-2.76372134794240 1.17326155848962 -1.40638838357603
1.07963194420743 -0.458628176697199 -1.60986992046685
-3.37912618972701 0.669675256859785 -3.25431640078402
-0.384395639622190 2.52672219520770 -1.98310285190571
0.448339260206532 -2.04929210042060 -0.124472253699236
-0.309575026974904 -1.26458589800789 -0.901401297889066
-0.237826676169978 -0.622171807679646 -1.33257552350412
-1.40158772974646 -0.722531348295296 1.25426038527519
-1.85406050581208 -0.425141556667612 -0.358947822316732
0.493275009861932 -1.07768083242351 0.442422508297061
5.732909396579522E-002 -0.369945846466608 0.866697055580115
4.615789412091764E-002 0.976200031570711 0.381458974144541
0.364719724487018 -0.288152524557451 0.529067012691007
0.370906496721708 0.127576043842965 1.89046650646615
-1.82037469536116 -0.150889624868228 -1.36625242190980
1.60227352530860 -0.306810123879787 0.788046915944101
1.48161006061312 -0.471380984556067 0.898585676651402
0.895590114471379 -0.121597748591893 -0.143370104101553
-3.35180342382054 -0.545196617407483 -2.08754777450153
-1.05100740164568 -1.19979586268438 1.52008725965478
-0.515529110655723 -1.22522948151312 -0.236715113514367
0.665035279176191 -2.76289494032692 -1.24717534232329
-0.367119724322272 -0.725127149073288 -2.13925386652302
-0.298413339984327 1.55029594310869 2.55633844151960
-1.639839890509803E-004 -0.438216731242033 1.13598769956491
0.523677061159098 0.191259298080040 -0.615949409374753
0.276672829626344 -1.03532161800621 0.473797248743153
0.297491534665712 0.833341671414708 -0.916489741852971
-0.284103624366567 1.18917855670574 -0.404177868549061
8.039694391390026E-002 1.07902771624842 1.420122866781439E-002
1.42791078637343 1.59042426654302 -1.05307754820708
2.16488732959395 0.732694952504112 -0.618461837843556
1.02680976978303 0.356783846395385 6.175038749263683E-003
1.49300498362556 -1.20928662033592 0.294667632089873
-1.87396524689420 -1.48985951458418 -1.36489043668290
0.440468866220858 1.04620494041268 -0.895706089194981
-2.11885102298941 2.00594677632313 -2.76730443413610
0.359650431255146 0.340567697894282 0.341970156297473
-1.21255911425090 -1.51919685991721 -1.35590259010426
-0.695988524379184 0.420217553015652 0.234723598762780
0.315740486943301 -0.473074929238277 0.709880474267874
1.189607580408338E-002 -0.212163763541221 0.961337108509358
6.632473681551004E-002 -0.782127739225260 0.113059770599047
-1.50072854256270 3.16402101933401 -1.18971017738303
0.356660989551665 1.40522459840777 -0.304747430695912
-0.384779387077693 0.630207023882096 0.912411851297643
3.752197892037575E-002 -1.02881305951256 0.173427912411958
3.08757632333251 2.881618653196795E-002 -2.29269598741319
0.102987593203735 -1.09773030286919 0.762642684793841
1.41245186146550 -0.358900271217781 -0.426636230761244
1.22041497487822 1.58712349191084 0.419643245999462
-0.915925130685864 -2.64920549730125 3.02766878832601
-0.522589129754901 -0.173615805997685 -3.701382830531603E-002
0.254600628023485 -0.987171280653637 0.561920124478699
-0.165396394044628 2.37590659345200 1.21797946374249
-0.133952874833740 -0.592493746806357 1.601403307852397E-002
0.836092999840812 -1.15550185897478 -1.01465045513928
1.24988506498342 -7.791956606725596E-002 -0.429129429927822
-1.17950626361618 -0.434589942996785 -0.941410407531977
0.418127415399105 0.281749106208394 0.602853886387407
0.129602906398874 -0.485768794005085 -0.200032644806704
-0.123275632192649 1.17982220932626 4.947384583116215E-002
-2.78168599295977 -0.894520074937782 2.03281277746268
0.595800977803732 -1.38789384203069 1.09669100240039
0.387966378921651 0.719098011433229 3.644306845931979E-002
1.71668939071769 0.450076668875159 1.79654890201173
5.661244633428303E-002 -0.239124400025596 -0.114586055195468
-1.27848837108286 -0.240132373083991 0.833064058821195
-0.378728134499613 0.214322172215537 2.698120923637426E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-20.6445827856628 -26.9486958778259 -11.6727421766290
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-19.7055206589174 -1.52731771951420 7.53507914807561
**************************************************
Configuration num. 151
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.138761354034144
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.88902834060937 0.572025541220025 -0.161518513021079
-1.628844458201268E-013 9.83675505457872 -1.473675099829896E-002
-3.433637104460517E-014 7.768561530415181E-014 13.9359272919402
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.68269074513515 1.83747709991723 13.4558158451036
3.81250963657128 0.880818407750728 5.25834219743430
1.44467889184426 4.18287431938881 1.44064126114069
3.74057512637805 3.47782593823640 3.45685458324560
1.00320416210243 1.32361756409362 6.62061011613933
4.21220335274079 1.63561514546221 11.8927624418669
1.16930650217515 3.83590467139545 8.55959302128100
3.67073714544322 3.98655942284325 10.4776015467117
1.38692198725187 6.96809181620307 13.7893466937107
3.79997810032636 5.94931004746871 4.97280577839051
0.760453304246583 9.01538157792000 2.13477652120420
3.47834398590438 8.33838714675495 3.35114668657140
1.61492826051956 6.48572247352731 6.99651320357576
3.74279157125953 6.54321158505678 11.9204181854986
0.541920901367908 8.94074997193734 8.65979485964723
3.22776888143199 9.87010596597327 9.63266081345996
6.43593483288719 1.86028489668974 7.260741884466457E-002
8.29637578341579 1.86746747341426 4.68723205037145
5.93791054386308 4.55507200317479 1.60487495112996
8.66029559672597 3.70398175179301 2.14591405309832
6.13760426848584 2.11852591602414 6.93430840526157
8.83725789985971 1.60185686647742 12.0294730513756
5.87757268830438 4.79409291719510 8.68575569490360
7.64120623181313 4.09806107003260 11.1073083223018
6.12940786248538 6.98712263665513 13.7738499882686
9.01376215866304 6.24891986788117 5.26973454916121
5.69235188840480 9.25038953866189 1.70236428676989
8.11465097145847 8.73944763861597 3.68875234012427
6.33541957956532 6.64870826920754 6.39539836821245
8.63868904184520 6.50679773316211 12.2406875499342
5.93946445528432 9.41521443844057 8.67969595125552
8.06803303657050 8.95756621160874 10.4878250113312
0.723944048189232 0.748441546109248 1.99092629699392
3.61684211779818 1.87374213121974 3.96057020238541
1.14709462362754 3.05948535732896 0.303345192055621
3.23065899959223 4.40933210408771 4.68821561714905
5.21905471362533 4.08174360558111 3.09905519585013
2.84852120328652 3.69826431281981 2.08660277864985
2.40025522102623 0.702307373388577 6.09013094852333
9.79118455873130 2.22612201941936 5.29545595141940
0.178565223536192 0.291796123862938 7.59725600666141
4.66450285521759 2.67452899429006 10.7376731739150
1.31815105531668 2.77741958858527 7.31007058740128
3.49998431631639 4.97287286320036 11.7695374172979
4.43570005630778 4.97940823253976 9.51327593495726
2.26583649113098 3.50898817935838 9.77750638372832
2.87021395478075 2.30510259862273 12.4931707512205
0.410342625206175 1.51267468906318 12.4084073360934
1.49572287312195 5.60181576551311 0.698435132410713
3.74572031104793 6.73030204108670 3.61678630537315
1.13026869863730 8.26595548752002 0.779538506147273
4.12478104900179 9.23553471330846 4.55357480520721
4.18680505331443 8.96582640106710 2.00736259874498
1.94972196122113 8.55051391359112 3.12034679495605
2.88302780791944 6.77147157980566 6.05732818355385
0.423702613121490 6.37491450555046 5.93196540968378
1.67325718480671 5.25097004950659 7.91893699907696
3.52431401957354 7.37218795308357 10.5046677585157
1.44852062572116 7.80245590418621 7.97729956990779
3.76403420195716 9.98530767105822 11.1865688515526
4.33396061028912 9.18201409995687 8.66576537039855
1.57150654495870 9.38681329044094 9.78398167460081
2.77205597799475 7.17234475038257 12.9688250313779
0.156674979419960 6.68231838918709 12.7822835984127
6.14357775759513 0.949404965855198 1.40189277804312
8.25926155752756 2.55223457124019 3.18820535707164
6.10777969955708 3.46929018213942 0.439978091648212
9.31259381516339 4.82312494910693 4.66252409346509
0.212168790788793 3.97174270539429 2.48923162886464
7.53004666560846 4.90373470963930 2.06185623630068
7.18892515534613 2.34500547967464 5.73699368034128
4.85363090198676 1.45392652530458 6.29108341104616
6.61607370023470 0.853689571333016 7.83116102270260
8.19437790357236 2.58432150936665 10.8159714626256
5.88177590538442 3.52470327831160 7.71585584832559
8.80779516016804 4.96739393081555 11.7465169731917
9.58708091154729 4.34356392362256 8.99658295185274
7.20298345102674 4.69016139785515 9.64816212454015
7.86792348152796 1.52784959571948 13.4564838231906
5.41933813633307 1.40125352643664 12.9364485321318
5.38017138385607 5.97421941351035 1.01016102948533
8.45812362853222 7.27036585721751 4.16879978264249
6.19025370713329 8.50575776377989 0.342308047309941
7.97163331706623 10.0627983994600 4.53067706829044
9.10756940117544 9.02422071415373 2.39391869073007
6.64540443280732 8.69645028637400 2.95311046937266
7.83463288044865 5.97656617781653 6.43833877106393
5.33688594141837 5.84986980496063 5.53774707520755
5.93177710572002 6.22837483428165 7.98333423380920
8.05228373998793 7.45736937525140 10.9946971281692
6.21998795641412 8.15364469558080 5.85417467878292
8.94857263563809 9.91455678042092 11.5440979670148
8.92631298840642 9.01272971481328 9.00656659382029
6.60514167663241 9.62486575291828 10.1951932220920
7.59120851602159 6.41696057661004 13.5261314944366
5.28325823505800 6.87891913044040 12.4911058049481
6.77640363266780 8.36983922861785 8.19219320873500
6.13500448183767 8.99627655040518 6.25376233993565
8.73902660308877 3.07460095046203 0.798721358003750
0.219615451205855 4.36562402742685 3.94016760131955
3.16414648334994 1.59222099176660 9.27870812880350
3.74128294056289 6.71700300527363 9.78937115426063
3.555099298408039E-002 1.40997561409644 1.65084192493192
2.00603586704267 0.610966841460434 0.266146908856474
6.38884285201179 4.03795320440033 11.9707832037985
8.68945893960069 4.58901951225349 8.83913588077629
==================================================
Total energy (eV)
--------------------------------------------------
-777.205678237751
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.11185524656553 -2.80041400069891 -2.07005972721519
-2.22590308959582 -1.02328454696493 -1.58765966039962
0.510208248018117 -0.779759888389742 -1.03338336941238
-0.186767180373006 -1.12924859023879 3.598072503489076E-002
-1.16543988625532 0.792967816002327 0.177705364547611
-0.201889352951362 -2.68518108576335 -0.628391648276894
0.809886000038698 -0.751696563211347 -0.388048578613282
-1.44078124896325 -1.23757313018928 0.540640665808666
-3.748641947680673E-002 0.378528311804618 -0.132780513853467
0.297917784952157 -1.43002123636352 2.04915975351984
-3.12120404245372 -1.75887693095003 0.936569164253088
1.98970738837827 0.291382826081608 0.245712838007482
-0.732105009211420 3.13141158170103 -0.260215116832360
2.23422176148788 1.67111880223130 -0.778117335359643
-1.85878941109475 -0.319221958705770 -0.710717058571395
-2.73343070114743 1.86504572919194 1.59765410415468
-0.555681881944722 0.830114981625818 2.99613715568844
1.57873955497792 -0.928824861801931 1.081903842122928E-002
1.36599059634188 1.54008038726823 2.31119942260910
-1.12111263411578 1.83017869389257 -0.141419803024290
1.33618975859252 9.055467529356155E-002 0.304328461613237
-2.27951569845725 4.244144923767401E-002 -6.285818671849812E-002
-0.343877024307018 1.13121192027902 0.718439212650460
-1.74222533814938 -1.80885245666188 -0.410551456987300
-0.666459652999072 -0.868058747582885 3.34437169443478
-2.38833462055020 -0.940764526019977 0.535481557814688
4.55995904540902 -7.331691433244165E-003 0.709581945899981
-1.10903605151119 6.359600057211227E-002 -4.05877154482998
1.92929596825048 7.420115295823257E-002 3.34244551867511
0.100011056459156 1.57117129372419 0.315289303255585
2.05163238731405 1.20072619565241 0.633029647391829
2.14119705097523 2.18125220915038 -1.32681602633213
-0.631144700535528 2.53712403992606 3.315879339001292E-002
0.408162535525046 1.77816262105258 -0.541263147861410
-0.722204260344703 2.29662560180367 1.44266098144347
-0.117678665821020 0.856317426294513 0.615551861088949
0.527512234848370 -0.275611653244371 -2.24173601882772
0.224736793190255 0.179540810399526 0.831964442049301
0.210334683586455 -4.640730682038027E-002 -0.379363836425557
-0.327270827484532 -0.937348566595435 -0.721796080735525
0.806207246244473 2.014684815722782E-002 0.126106366062623
-0.296084870285117 1.30872383222427 -0.348021494747695
0.266612028497842 -0.297510298959033 0.627627323290347
-0.455989108528015 -1.40521822154079 0.277505552297245
2.16531251469676 0.173864724601177 -2.02864538711003
-0.275829728707206 0.469822158003322 -4.654213397428336E-002
1.17394597631938 0.451788381682527 -0.134238825419979
2.22829752274736 0.681518175614290 1.38354710065598
0.278436955107891 -0.541731389924517 1.42801249620398
-5.150766716882785E-002 2.08177376512765 -2.14882712670379
0.270639796678996 -0.863148160013333 -1.80676591346087
-0.403676682101322 0.932945632611259 1.05963495548917
-1.85745729101954 -0.704139315117195 0.191605939991918
-1.95712358697663 0.370488582735908 0.815232582056559
1.39556470063334 -0.674930047612172 -0.315245911323370
1.16894876983502 1.12748779531326 1.00359496425434
0.189978679949801 -2.21772109968436 1.75000868458667
0.208801031617840 -1.27341711162182 -0.187405938298667
-4.846566599912080E-002 -1.50410382828391 -1.48420781453740
0.780710771467358 1.45411635719969 0.818300213998143
0.388183642155867 -0.107934762535394 -0.652256151405337
2.76463971426940 1.43077923363888 0.932236408115675
-1.85166589662062 0.867092102690872 1.78306937475333
-0.863956654339887 -0.501853727790216 -0.415138399956954
-0.426490489468624 0.893613381222692 0.314068549760077
-0.160850583619684 -0.594591012878586 0.988916478161100
-0.176162607233447 -1.96926462852231 -0.535842164251024
2.84344443784560 -0.597458659840692 -3.02772086845069
0.321896323379313 0.163940090144563 0.349631585912739
-0.531852977106714 -1.04122845342054 0.154544964104935
-0.249070142904301 0.997123256844364 8.103056238816483E-002
-1.09056718599786 9.379475381477771E-002 -0.412018337746033
-0.635157193982788 -0.176298643151466 0.991987706222311
-1.250035330876629E-002 -0.863308853447993 1.62376519831306
-0.266929404982466 -1.19272328417276 -0.646034568298911
1.08740734363360 1.28345522559707 0.576070239247327
2.30973488529675 -0.342619819962538 0.501296172905926
-0.937391860641204 0.193928917365385 -0.226515539009962
2.83347783579042 0.560705627423163 -2.05862349407524
-2.71608684778313 -0.627376085921205 -2.50127395710810
0.405346513608747 0.126137082201737 -0.478694620993890
-0.498626318343169 0.242425474838981 0.200059924997089
-0.248235177879072 -0.101627992338241 -9.868054580373996E-002
1.05884496590465 2.58445341352763 1.89202802640573
2.39511306018355 0.611831351649676 0.187859465737032
-1.43922192724211 -0.132637716100872 -0.831196652998706
0.780031125292411 0.905819478490837 -1.20766607908299
-2.67223652572450 -2.00849854033000 -2.32754033546116
-0.145562583457471 0.989376266772355 -1.15715689733017
-0.157302857217189 -1.87005753748202 1.26672276016469
0.345325676447938 -1.20076946063260 -0.651243352798400
-1.29008905184529 -1.56697576331298 -1.07462928136716
0.608453296116623 -2.381087480563640E-002 1.32668380206378
-0.434459183436964 -0.394175789450751 0.197873755511155
2.21549275852883 -5.593702985388723E-002 -1.24168659083109
-2.57948662522157 -0.704078305591834 -3.24745208641237
-0.227660267570259 -0.834445113979689 -0.404214364334805
0.227247596732064 1.36348270989509 0.693187984544773
0.309668641779050 -6.151965524334891E-002 0.541785808782433
-2.90217598431090 -0.707229603875391 2.67091074610896
-0.133632219177072 -2.02431448722222 -0.350157255173129
-7.785114629608204E-002 0.659081830586089 2.854598381417324E-002
0.860355613187339 -1.75152568328335 0.408923689888529
0.463978369021790 0.408467243510024 -0.455186356662710
0.847818498206806 0.259077700226714 -0.352815120010572
-1.35417698021317 0.599871984062479 -0.560714504412879
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-4.03128518163951 -8.64440791331013 3.87444460224637
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-14.3778527031348 19.4702013664790 14.1829264548420
**************************************************
Configuration num. 152
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.138761354034144
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.87936793252724 0.566431092460837 -0.158085887646562
-2.184453210108194E-013 9.84491115470706 5.928767124520863E-003
-3.626549847711898E-014 8.400082997815479E-014 13.9196728331019
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.67944670500403 1.76757420464890 13.4236268978533
3.72218637688690 0.857681666348304 5.25971287354132
1.41415530778850 4.23080443162511 1.51191038430853
3.63223422037884 3.46073514361990 3.45891889662376
0.977231219044303 1.32582624954640 6.53382079621363
4.13826647795090 1.68424149273453 11.8286036482021
1.25140545652526 3.73014621641876 8.62369393132753
3.57537242199658 4.00802988710667 10.4323949236354
1.33425144956327 6.93160062302135 13.7510400308384
3.82919440382309 5.92097928684941 4.99434315900510
0.739017547508034 8.92390238536319 2.11204804713523
3.43407110860033 8.32870356187648 3.40803597625888
1.62734895351197 6.48980709006375 7.08968562853078
3.67716464983258 6.61326342854778 11.9234692040606
0.610410650455133 8.95098391414064 8.61347247153822
3.26338409627685 9.97520238894464 9.67703253245504
6.31270677097530 1.84278557218993 7.301969488732510E-002
8.35240063937087 1.77978655483162 4.67976504373125
6.00414806853032 4.57665819462250 1.66410297655465
8.57606749723868 3.72541477115869 2.25060273419009
6.11987083947445 2.12184152863631 6.86951180999584
8.77081127989469 1.58029985656370 12.0534384542689
5.86999765653971 4.85443657164317 8.65384973690068
7.59627617078550 3.96270650100168 11.0725890896970
6.10663387983821 6.96491735867310 13.8142824623703
9.00079597485205 6.22567318995688 5.27208853132994
5.83167555356233 9.22707089996419 1.83348833325084
8.06695466073269 8.73142761733543 3.61512808972345
6.35326125182208 6.62034472660256 6.44815372826268
8.69255541063976 6.52429303744481 12.2307465468495
6.00206064545835 9.42483184112662 8.72949091658542
8.16729182527007 8.92709163584084 10.3926277587011
0.727036581920118 0.739565656212508 1.92121400051664
3.48812290152346 1.99080660184379 3.93272271203599
1.12807592919406 3.06998320896268 0.335055871352592
3.32640561385887 4.38577865536028 4.73590798801382
5.17233986270531 4.14598494315342 2.90879895953540
2.77161224751835 3.75351922823644 2.09470018039406
2.33836860729543 0.627027731979537 6.05921180286289
9.80826473033894 2.19017906983613 5.18713009739198
0.210521016558845 0.208548598093466 7.45835125943896
4.58245914335795 2.74501862897477 10.6631562677792
1.37771827708561 2.69389070844547 7.30991171121644
3.38229425114872 4.98379197173158 11.7179609518500
4.54372521015183 4.93119031783906 9.41700076291483
2.28259217521760 3.33413089246379 9.85009138576597
2.96932038791498 2.42280757582108 12.6514804322513
0.416668844339879 1.59667892022006 12.4398894146662
1.42767134138104 5.59976279257427 0.695475849134466
3.76863246587568 6.73893688020237 3.54397575111089
1.24168091243410 8.24242138954583 0.756165671917007
3.96626277918262 9.32147830475788 4.57141414742027
4.19745999623504 8.89831011990782 2.05980723496726
1.81319813823053 8.54701120433084 3.19090665495026
2.91297472194687 6.67340826713628 6.12152622186254
0.535418526299088 6.28294582722631 5.89163086697259
1.58719834412834 5.19371399517484 8.03762630592105
3.53061556502330 7.35998522751210 10.5616412225893
1.50740104600038 7.68227796511176 8.07631556676483
3.86240472708627 0.293700120800752 11.1564325288132
4.41623593019170 9.04082810846207 8.84450918227103
1.76578455363213 9.46759505500095 9.77086975715495
2.63899261328935 7.24665070483554 12.9843782760018
0.218297881230621 6.61072993204191 12.6804347471838
6.09331695160260 1.00300341887609 1.47284870832995
8.16951433601659 2.56949267173487 3.26266018687460
6.06314429204554 3.46891766447415 0.398120792802006
9.25372706440327 4.73068668590420 4.73844603226123
0.189723990544712 3.93424769997074 2.53981768756989
7.53012500725866 4.96168887363341 2.13712881069735
7.28708990752456 2.30172699479482 5.75550092932746
4.78535627252730 1.47205991800242 6.22856120665390
6.51220573273013 0.868321082447784 7.81253823987634
8.21004972460007 2.46298531052808 10.7584325544705
5.92783266296467 3.52960561711809 7.64245418862728
8.77624058727371 5.00356209766600 11.7201642891644
9.64601392395124 4.41275477728391 8.92315835254887
7.09491983205090 4.70489623327634 9.71856448330717
7.92057943616880 1.54669804695265 13.4386854230488
5.28492761488747 1.36531174155013 12.8272505368122
5.37720242553492 5.98811172391529 1.04036722456328
8.49532982974317 7.27854828916658 4.14773796554778
6.13204207005009 8.54009373930871 0.403217030768976
7.95275842471777 10.1186364887849 4.51574555304366
9.15488062586690 9.01410356094726 2.41400376498210
6.63099965465478 8.66037794800618 3.04183807341006
7.79883830765722 5.96011336375505 6.27224302222426
5.43124936100700 5.78619423254151 5.42927775763124
5.96233970505272 6.32200952354451 7.96873963202184
8.05669725935625 7.49997187837860 11.0604988019213
6.24726288977990 8.19313955491121 5.91251015814031
8.85063687205514 10.0159014819291 11.3849855458535
9.08998273793617 8.88527892548288 9.08067808537082
6.64403796288122 9.51791957457738 10.2260277755512
7.65542210777237 6.52924644721205 13.4396435210588
5.16589532424048 6.87238706366504 12.4458329285027
6.63124182977224 8.14452285196941 8.21810607083452
6.72620010717614 8.95436905535186 6.44274328931154
8.48765931562669 2.87248470655273 1.06685542355591
0.127889449188151 4.21097151304161 4.13484291676505
3.38376064220185 1.25437681477465 8.97748325400875
3.83714963040785 7.22319541687338 9.70437315651290
9.69224983774187 1.40810259098363 1.73096635764652
2.20311322149413 0.501392781936030 -3.823610397218668E-003
6.60803414562830 3.98969348180641 12.3055488426907
8.70009754383027 4.08147429050971 8.79142209081275
==================================================
Total energy (eV)
--------------------------------------------------
-776.667777494044
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.323677568460340 1.59266954789619 0.640926516074932
-1.93697232590265 2.18361161279260 -1.93650085852044
-2.09717177239772 -2.46796200742720 -3.57660188322830
2.43781269417031 2.58619178032691 -2.34494650838724
-0.303135303345192 0.575448084627384 0.640270166097847
-0.116861417252095 1.44173674905816 -4.706377692561990E-002
0.309377316626163 -0.747200487853460 -1.86099209191935
2.85801113984482 1.69227176286998 0.784979277262703
-0.330445132486650 0.254106987323550 1.18587928333965
1.01558794671846 -4.730946097438141E-003 -0.118224177050563
-5.843609758211152E-002 0.991533102708196 -0.715481030921513
-0.335526412276233 0.936747953976049 -1.91655590183458
-0.360328227392113 -2.25871895209998 -1.80232611176838
-4.894628305450788E-003 -1.32778654142429 0.537372104202687
0.951560670541527 -0.400633400724404 1.44166730050279
1.57879716107999 -3.33354251877412 0.418818923402673
0.868113520141438 0.383504501466011 -1.890241876594566E-002
-0.440868488895778 2.33366978637468 -0.216914527553174
0.227128969369961 1.07306034310815 -2.32081811215571
1.17477374858020 0.747275901507257 -1.04544941426604
0.869643704105254 5.779685005001412E-002 -0.339497746265560
1.47669650617380 1.21960741954552 -0.408038589044935
2.14980724136508 -1.17724304636215 -1.08376289878658
0.368423401603032 1.28311024180460 2.34112962125939
-0.854106410486989 4.462374158005558E-003 -0.643128305618666
0.550006045022857 -0.198650204156195 -0.861210502204773
-3.32056153628628 1.51313175239143 -2.73599239299381
2.86498487246115 0.510756952849999 0.615734097313352
2.847580429124422E-002 1.36020331576507 -1.29128215428509
-1.29042079784054 -5.357767177975939E-002 -1.98278266783396
0.401459453584301 -1.30039483528207 -0.207294318955591
-0.502049506667389 1.27146959890435 1.51181130198659
2.47891476678657 -1.65546886863419 0.386133695113650
0.412362928123008 -3.22422550908239 1.76117541717510
0.310551685240559 0.395129120496829 0.868082738896343
-0.690624218828353 0.938117111044386 0.629701010195914
-2.82328319108851 -2.37073735915560 2.35615326271338
2.25094505131189 -0.153983591289586 2.25697837814834
0.100936703286337 8.955117482693593E-002 -0.270592491041361
1.28422797564732 -0.563667992256352 6.100996330204039E-002
0.170242102234301 -0.681885944562089 1.17225426441456
0.395481873891094 -3.752492999463997E-002 0.508880870571048
6.694175242575078E-002 0.128730278689228 1.01276690508097
-0.232723674419246 0.425544838271351 -5.086786967247207E-004
-4.13302765741934 -0.507931134115246 1.49870240200264
-2.32590189792448 0.141668568062870 -1.70863958454489
-0.373994362163893 -0.161791532889800 -0.541436144175675
-1.45592891810543 -1.20737214413030 -0.579531991085670
0.131911788270245 -0.432276985401535 1.85253736004882
-0.319066280723509 0.172379739644100 1.47594856774573
-1.18374068641350 -8.940998185567374E-002 -0.423406689313033
0.751985012605677 -1.60237841126863 -3.380008792303128E-002
0.932094049218344 0.185121776530320 0.464505484577414
2.16010785756833 -0.718206488948430 2.16096128456522
1.68925401974823 -0.285869799622583 -0.188417585284579
-0.500824949497719 0.646916750921865 1.04115619122616
1.16318420384393 -9.984465515919899E-002 0.151649923081079
-1.82077454341471 1.38841914131885 0.900644118808088
-0.955667962594710 2.28019677648635 0.447096829958072
-0.940091769141435 -1.30370830400637 -0.119741668682137
-0.501127356420215 0.902087508987684 -0.265879753174663
-3.21906125639743 -0.455356787447956 -1.37983171932040
2.51376071616980 0.118957396126742 -1.55102440748735
-0.210314798979967 0.485506953440891 -0.277462283251170
-8.351707871340654E-003 -0.601381689735470 0.168511439961744
-0.136445206827240 -0.906822672400246 1.35116686911340
5.386003382311193E-002 -0.862053015484887 0.832209823845348
2.16604626544443 0.145686203828143 -2.10691839733907
-0.442973296563335 0.225783694577715 0.545281511443893
-0.394094633438709 -0.262959371750496 0.115348632466501
-1.12412852832887 0.754417852858990 1.02305674141324
0.223543689187617 0.885185627806158 1.338713646901005E-002
0.192606400206252 -0.671013062364691 1.22918262346872
-0.826540468362851 1.34377369513305 0.788872759047118
-0.160442193141969 0.512021980491226 0.174425774788540
-0.259692104828504 -1.18926543922579 -0.859317310906007
-3.03203281774050 -0.675965398823835 0.685116380379737
6.660308627218325E-002 -0.427647596627684 -0.563800660932039
-1.95942407864145 0.486295677181843 0.350872923137875
2.95483232507290 -0.118143442134871 2.38612710419463
1.20278406662915 -1.560210485167925E-002 -0.645762281885821
-0.288253035082468 0.702179986735797 8.215156952116336E-002
0.622871121328248 -1.43489195280763 -0.565722867432946
0.768732430263811 -2.94990666928160 -0.144744529137849
-0.702148504713793 7.727183249109511E-002 2.697236171280984E-002
-1.63708485269894 -0.903506802342356 -4.067296619916298E-002
0.438750706513883 0.213071755756107 1.40180088215137
-2.07414659679366 5.270112610222228E-002 -0.469986753459359
-0.371293238343164 -0.805122576122776 0.402603084680757
2.520273491581291E-002 -1.29078171593228 0.303412839292520
1.24405742301772 1.15006972753787 1.39631488486510
0.625951628076916 -2.16252825423547 3.956300405883397E-002
1.57523287120537 0.664266485967318 -1.45622180124010
0.285186635018312 0.259035847129157 -0.370561452196673
-1.57425645230241 0.383792007019518 1.67380885447955
1.85706895791236 -3.004849390143637E-002 1.48217823559054
-2.935844554047024E-002 1.50379384734548 0.258410670767900
-1.14554824099700 -2.03923238994646 -1.26650986995044
0.521187468596214 0.528820550357451 -0.396822948656935
-1.83462690321764 -0.441674542897331 1.72646447076894
-8.487036601691508E-002 3.26278891566142 -1.90631860217712
1.10354299152510 -0.571797503787017 -2.30848159013020
-3.45902030988579 1.44766783892954 -0.295115434680055
-1.650667188150088E-002 -6.380500257646986E-002 0.204367801434146
0.616888843111630 -0.249762741519869 -1.68901451318578
2.00630676554529 0.615715200762713 9.277048459488083E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
24.9553474214403 -3.66959266752289 22.8009402056229
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-22.2921027460293 0.778071181029789 13.8334393002127
**************************************************
Configuration num. 153
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.138761354034144
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.88260628756746 0.569671683379672 -0.144893371920150
-2.340498386380512E-013 9.84485621363189 3.708345087302659E-002
-3.688230818938216E-014 8.230542241974656E-014 13.9105092017214
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.61649092018996 1.78059454459395 13.4272227071288
3.67139848881439 1.00831754747511 5.28548373683414
1.45060376064428 4.12586755969622 1.45779195215846
3.74815279511275 3.45790229765008 3.47924507356523
0.868020398372586 1.30226609445066 6.54775851665514
4.12527666565655 1.59397733438487 11.9119502473359
1.30324005780598 3.71163225536490 8.50099058746987
3.62245366751052 4.03505645676013 10.4872986364776
1.38441335944836 6.87645033199976 13.7892975241132
3.96419312536916 5.89059048088173 4.98195658656913
0.735290623060773 8.93535340466578 2.14688119559769
3.44447967914270 8.44475070522579 3.40837550693622
1.75747165831797 6.46928191452507 7.04041928201911
3.71192448357410 6.62248432780289 11.9061989834689
0.699262219616696 8.91948410865926 8.70254464796803
3.26998603273922 9.95116779922325 9.56872157249858
6.35472460087441 1.76633194714249 0.160530421231075
8.29543727730016 1.77743653545881 4.62722317676852
6.00648308846276 4.60214218155566 1.58351971347682
8.63765972586300 3.81054752708864 2.27060567499304
6.11210171658536 2.04592670320548 6.86084967128318
8.75493438665584 1.60344151509157 12.0049372747948
5.90008699979634 4.76908967749206 8.60732330477685
7.66142387936478 4.08053261382704 11.1204951116680
6.18745641808887 6.93471072310116 13.7637478389439
9.01414295594177 6.17094649643068 5.27966748368031
5.83935715712701 9.21109815273932 1.80858944598983
8.07413591475889 8.71271323995892 3.67002414195459
6.35734042663953 6.54461702193554 6.43336018939762
8.65395623544835 6.44203350631741 12.1134985517314
6.02324501965266 9.50138298100091 8.70763298830393
8.26740941980431 9.00127864259531 10.4463088140187
0.702004505435612 0.707822739376919 1.87956586314220
3.47843174632922 2.01531891250799 3.97735079672358
1.12753958360437 3.13831308652880 0.358770076396277
3.36245392538055 4.32231254634440 4.80908404164301
5.08889620446821 4.03568732461795 2.86893739994059
2.82179162310941 3.77089655249027 2.15542915293813
2.25238746703428 0.757232038791630 6.06832968069738
9.84624008554952 2.07409051420248 5.04993827857298
0.184960894210794 0.118058928294405 7.47846919143610
4.54884475239181 2.82566845703467 10.7776780347661
1.29014229626987 2.74150348295131 7.20984020364157
3.29447918734839 5.06563408747696 11.6587365191261
4.35705103231962 4.81491327472408 9.33954304106887
2.28719672712174 3.29577260673930 9.74816426585592
2.96645790236421 2.41225022260897 12.7961138279786
0.345629349368884 1.71496178544867 12.4340640958188
1.43027407604804 5.63111096447014 0.886923480690828
3.82560445851445 6.85816975151451 3.58814594090257
1.03033930438227 8.27979318645387 0.745317662124507
4.00479302229054 9.36556583131610 4.62129871983260
4.21422969640376 8.99551040767988 2.08841397534915
1.76443244723533 8.47498277835748 3.39276025345233
3.18306425066421 6.65273533980440 6.17206394461639
0.452141029970278 6.35379650559654 6.09780939115028
1.68548137575094 5.16633000461475 8.03110184048225
3.50346698001781 7.38742180866891 10.5048597961864
1.55239413734595 7.70781710962684 8.02780011206512
3.72979473481113 0.287449482693407 11.0893305474107
4.52570856582233 9.02068687039000 8.90868924098665
1.72968740903131 9.59422550981842 9.71082423650506
2.72327128183903 7.29970683753478 12.9394109514046
0.246449019933216 6.56100124098555 12.6810216271012
6.06079554573699 0.934857766906882 1.60213411781277
8.10590072437707 2.58090986324170 3.26379656914471
6.01736505479903 3.45429528739520 0.421007246875574
9.21331199807874 4.65354719411549 4.72808970627677
0.193485648432505 4.05633788982067 2.56637061502426
7.48628090933095 4.97929884872245 2.27113655573669
7.31518182706031 2.30115961741882 5.82623997567959
4.71522913034871 1.57429162695647 6.36035619366203
6.59763317940042 0.862339401172851 7.85111444594637
8.01057327010054 2.57314093635155 10.7809869404528
6.01943375072064 3.48519808763451 7.56212759076256
8.86564417900026 4.94002636984019 11.7003920598392
9.62433583724740 4.45021301381217 8.90451127080203
7.01075064699979 4.64788466034283 9.71697087953713
7.77833466682120 1.59188668525001 13.3707088903398
5.33607250867175 1.14056464145518 12.8299264010987
5.52633061083844 6.03549808141015 1.06119387577381
8.57243317713159 7.24493516908335 4.18643015236616
6.28547142783239 8.39937684252045 0.461290351977060
8.00552432135061 10.1149742322389 4.60413016223249
9.10306472590933 9.18985162901243 2.42942723100020
6.50937824446744 8.64283572374394 3.09858838126945
7.83826116379523 5.85189046004387 6.36973425573662
5.45047507432551 5.71110848585298 5.36319714336709
5.91321678423022 6.28727415975009 7.97300052343113
8.17134168863894 7.49267478790402 11.0365394129164
6.33128763501258 8.03987369115273 6.03861364512190
9.00998549358621 9.91931489591168 11.5443810342815
9.23172923875657 8.82968096559172 9.16463789641430
6.67032268917252 9.56513197275516 10.2250317264274
7.65042578739900 6.53642312859045 13.3225401855400
5.20621029082984 6.71026088909506 12.4938600554681
6.55883735340287 8.15285190689345 8.17699646795609
6.53355449378714 8.96513425201243 6.34436609155710
8.65562421626099 3.00831155249660 1.08267177689247
8.101693147930779E-002 3.85184197752128 4.54754938395000
3.16566819107819 1.24742350784076 8.62419709659245
3.64566952212128 6.87982773370521 9.70931410836053
9.62262131946479 1.49147633138869 1.74947404231868
2.01029495598929 0.338962305101075 13.7901671630091
6.59521461166195 4.11833855475078 12.0098388858113
9.00301509220936 4.01863852428721 8.27468570464958
==================================================
Total energy (eV)
--------------------------------------------------
-776.280461849772
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.309466434752528 -1.562401364775690E-002 0.914260763714625
-1.92524588414169 -1.76073373031434 -1.65954013366617
-0.789170473153793 2.20390503823130 2.96726723606158
-1.38080992035806 2.66421491740861 -1.59911048259771
-1.27410463375334 0.192453538602417 3.452805730704309E-002
-9.462906016093957E-002 2.54632127910086 -0.715629412908173
-0.984555345041102 -6.695361252940663E-002 1.70690943634494
-3.09392170482307 -0.225088020782094 -1.44362683228073
-0.658926641592636 1.40818521695533 -0.385400621721994
-3.06685110058286 0.137552097918062 -2.36227274767170
0.673657535890091 -0.203259062998329 1.69916951819389
-0.553510672349395 -0.676283404045364 0.218659511052307
0.151009498790484 -1.00329521604618 0.161875224100471
0.103941808892651 -0.398503420646598 -0.679154667080474
-0.739312810128700 -0.808551435828583 -1.93755344431663
2.10094574232671 -0.178880352737797 -0.134285217466975
-2.60269762332884 1.05658270387063 -0.598207418599192
0.889351019937124 3.19878691511092 1.60089482858204
-7.812188123117506E-002 -0.743546369845481 2.41054009606951
0.228177008108512 0.659479007975513 0.975053974579985
2.68645128113685 1.75238669439628 0.662579034941829
4.727679062414872E-002 1.08102717295971 -0.519159401504420
-2.49952237802749 -0.302602465690674 0.390172100427651
-1.50581567323624 0.244820361567749 -2.53433701610176
-1.73809968423046 -0.583643733664485 4.894063021456031E-002
0.928782001026972 -0.325317931812964 1.72611961634117
-2.78025360443271 -1.28487580879818 -1.40715001331417
0.114914040545101 1.03419558331270 -1.07035901814812
0.890171643195268 -1.90145596820684 0.640287829598408
3.43908883322952 3.04065667780829 0.792432415221210
1.90879759246849 -4.58105620770798 1.74242422194525
-2.11958882361612 -0.889900146895310 0.352911476581109
-0.370020118819981 0.718587206897137 0.174226980318387
0.407613381450848 -3.22122688421033 1.28373655395564
-0.528734492122479 -3.65592245388953 -2.97130811439661
6.268070372989405E-002 2.08630539991519 -1.319513369505942E-002
2.53606879031068 0.335999224155770 -0.856256010826449
0.418427125084349 -0.371409025037359 1.06959338672211
3.03476799454756 -0.829771976785748 -1.21327882407148
0.237297516407342 -0.164943012911234 0.905942561133949
0.315535716606194 0.734805894704436 0.446383137105367
1.67886323727289 -3.94629053537197 2.62178899835704
-0.603368222196132 -0.861541002580007 -1.189191190020516E-002
-0.328385823688118 -0.129783008374813 0.900342669725005
2.61089654992010 1.40442487236306 -2.60482534297305
-0.174715906501264 0.682374442831717 0.188570479918535
1.32553165517654 -0.853463553502447 -1.31806267958983
-1.83170468973705 -1.03937793580558 -0.765229463706670
0.692726954302903 0.545813669602235 0.283759276581860
2.678615176054635E-002 -0.916204290738864 1.53976394476429
0.783327147700278 -2.14435344636561 -1.75488008169116
6.968109151251163E-002 1.58292116044133 1.50020687511462
-1.675133338780849E-002 1.483443589630585E-002 -0.765289278750083
0.542601952648619 0.751790242288793 -1.49846355469252
-1.91190458256256 -0.130280134856067 1.39586166189300
-0.745798810820286 -0.709075020985726 -1.05449040510842
1.55308158531701 1.89377548214185 -1.19242739492006
-0.318255672901192 0.690722654139824 0.375944417371276
0.301965591761529 0.790289019636050 -2.993310871259655E-002
-0.425491161349633 0.198336779828712 -0.105811858457508
-2.94793330172868 1.44711270496909 -0.337059380134246
-1.46909756891667 -0.505982725123642 0.596547832791683
-1.20141430695468 0.128987671971437 1.86495117779899
-0.806883789893107 -0.706302261852284 0.112661289786835
1.04528642186629 2.37698313943133 -2.18241758270692
0.140970899721649 0.550035539824451 -0.851363909935603
0.551798361257702 -2.33700529025822 -0.129202546955719
-7.80093213202840 3.15354018672507 4.01327183947800
9.723796791710919E-002 -0.676473565837870 -0.434082210084565
-0.569504131785515 -0.975397111043602 -0.798140393294356
-0.153952658168170 -6.937710962344882E-003 -0.763252499816123
-1.77130941029096 -0.690292615478165 -1.39247660036571
0.327361726412209 1.49122145129157 -0.838422794981246
1.84708845501904 -3.31733403112214 1.71928966294392
-0.628267556957774 1.52597131711162 1.24408642167379
1.15281617252104 -0.548732737122789 -0.367244717051372
0.102219297860589 -0.998286262519361 -0.514107294337907
1.01306262499003 0.205916758743388 0.764079811031549
1.65204314405666 -9.260601789870707E-002 -0.619024871986932
1.78380940678313 0.874329412994347 2.68347249760066
-0.238082482532998 -4.327366335841060E-002 -0.595834085773106
-1.02025344369983 1.94001082794770 -1.04346457226778
-0.128505971526745 1.75814845221474 0.416492184867952
-0.409962189164943 -5.23589949845045 -0.620197137718941
-1.94050787553432 -1.19179241388650 1.38676362827050
2.76867728126826 -1.03080456733573 1.97299501141321
0.284130430667912 0.796101698912441 -0.288227692195816
2.80115075119268 1.829125529398102E-002 0.873139499766416
-0.362122983381893 -1.49711434968531 -0.229679031509903
-1.06874357792891 0.366948295839964 -1.38450968717551
6.539980002802860E-002 3.60748505494819 -1.49252831633397
-0.197644786069997 1.12091404087001 0.435444729461362
0.158144553622608 0.712397199706915 -0.320565211847804
2.45430168492609 -9.223951404489629E-002 0.309553979913768
-5.643860568044143E-002 -0.795640023769766 1.47898591156191
0.684337211917738 0.374435876754340 -0.115727779715253
0.173952776018423 1.89848501043980 0.623009053692992
-6.832051036606528E-002 -1.73539362127158 -0.216434439140199
0.126273053748827 -2.243804627462412E-004 -0.869502963834195
8.47110480453264 -2.61428474583546 -3.71215283872033
0.493975959633155 0.337404281554941 7.720405766099810E-002
0.334534369909312 -0.487057688753886 -0.815685836416730
0.398345597302052 0.326370166140217 -4.911351883029175E-003
-0.236670652669638 1.23334853556054 -5.778476941580853E-002
-1.25926425659318 0.169188783950490 1.39745760389583
0.105365106021241 0.409606377624589 0.496856914028159
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
15.7623199776021 5.09512180590884 9.33159783565717
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-17.3803920868414 4.62506814604820 4.36932824170643
**************************************************
Configuration num. 154
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.138761354034144
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.88084532646754 0.564883143266236 -0.144395893624624
-2.403090469470585E-013 9.84935652327825 6.507687656041075E-002
-3.674287330712996E-014 7.899044503527391E-014 13.9085263176196
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.55952157178665 1.75904669118966 13.4115716752848
3.66818533395353 1.01760069493639 5.25771976742083
1.43680721076486 4.19059448386199 1.48920860686811
3.74128207509199 3.55461706510719 3.44776928147878
0.817152698459489 1.34182363860817 6.56351185502263
4.16553645067600 1.57886764779211 11.9371524545565
1.31972817530485 3.86021725187185 8.51924974000006
3.62505930917669 4.03994587588525 10.4161638855162
1.33971125292218 6.92349386709604 13.8423411580460
3.90421081109483 5.91347093824614 4.94916700835055
0.688531800537298 8.94242043162952 2.23504585283892
3.41633984243174 8.51572789778932 3.50952681463963
1.72704064320283 6.50535397365688 6.98840267109308
3.65144480764858 6.66406863196704 11.9178001685332
0.671336961908514 8.89502827669201 8.62324307194501
3.25615750140407 9.92119654772945 9.63767101979859
6.33744716530242 1.81364623036787 0.154250290201070
8.33187801947774 1.88907506119198 4.65768540498123
5.96660691273209 4.57473179039963 1.63559104859525
8.66751425815308 3.89409208038948 2.28193690396759
6.14580516286161 2.09567220091162 6.84693286316149
8.73040395258783 1.61418775123683 11.9883339144226
5.85165527182600 4.69431290162001 8.69277829540516
7.59077022204387 4.11492079257331 11.1433644494612
6.12446733354499 6.88120396687484 13.7008804854432
9.01937765752343 6.21802373693565 5.30271834331131
5.73830719163891 9.19311717139122 1.84632245568809
8.06168005354108 8.74615047909149 3.79334763482379
6.34106750080949 6.38088420227473 6.48767206119754
8.76569278583700 6.52214327457978 12.1212233463683
6.07537605960383 9.45225210600262 8.79187750079499
8.24033036883217 9.02587955688333 10.5884149726458
0.820913296812245 0.670427445911339 1.97331355551391
3.65949843872381 2.02366621273319 3.94550480913280
1.09866671108099 3.20269194100215 0.262173046356285
3.38749955675536 4.47765588709353 4.70910916612726
5.17341982059818 3.99395899093273 2.96497698992565
2.74349205817056 3.72500639278401 2.25040918609047
2.29751568854912 0.783400581137096 6.03577736011565
1.505274321014800E-002 1.45692162520464 5.15764685425555
0.156026420899245 0.198651502877194 7.51512225247056
4.61249987365482 2.68322405670199 10.8101256645069
1.23790939544568 2.72943732581388 7.29484148205810
3.43363309890517 4.98458126478168 11.7697804839059
4.35057857739143 4.85770116250110 9.17887080362841
2.30448174336678 3.46067305138980 9.75021522936185
2.98875391996807 2.22420161685090 12.8726467572704
0.219858329326644 1.71608222412603 12.4435468760418
1.58298697635630 5.72329948880124 0.983072304564693
3.88316636613125 6.97895937113022 3.77502858779408
0.983137996293598 8.13908438287008 0.877403586906339
4.03729620225642 9.42179734745996 4.68623208230104
4.13619599672996 8.92178452325115 2.04760014534178
1.81796408623721 8.56506778105756 3.32351261262642
3.20626928874982 6.66413749014556 6.26114038374558
0.379270256401522 6.43779878319079 6.19084425143490
1.84897842615195 5.27182789828376 7.90951809396217
3.42406989040782 7.42510472320703 10.5405698346070
1.64781052142757 7.87022032395116 7.89675568979781
3.64513107588159 0.260946989694128 11.1935153847231
4.41522193017732 9.06402557978363 8.83926936606836
1.61790651355525 9.62288900333088 9.74335899544024
2.74049840867923 7.16839501794602 13.0857291281421
0.272905628563672 6.44618775010028 12.7740206849397
6.16367531692885 0.969028990403773 1.53199648919892
8.08094606808325 2.56761935649719 3.20373827036268
6.13401715016515 3.36997224190049 0.473657077651121
9.14762260755870 4.60825568154273 4.82957212350254
0.211810299780563 4.08199338352722 2.61593658180742
7.36337320680834 4.94572694295020 2.24785154039652
7.31018802092921 2.30061325338713 5.83908846219115
4.64783314071796 1.57505735642871 6.41020030991040
6.58889121039852 0.859611161912200 7.84634720534837
7.97760506378591 2.50917314376190 10.8376251033585
6.00472413256208 3.54108497783588 7.63083806560278
8.92437584343884 4.90267640230953 11.7365143212174
9.69943556189781 4.42254837072046 9.06719424070854
6.95872824766650 4.69655784426858 9.80077498994954
7.82674249558884 1.68542722080673 13.3256336564194
5.38502855006778 1.09937998673233 12.9729201006796
5.44035528158663 6.00177284923562 1.01964375798375
8.54559366134301 7.25720129310795 4.15857361229685
6.41130123741168 8.31095519187297 0.486067679989083
8.06235399032410 10.0020449856034 4.78996978554289
9.02615024966894 9.15039662275534 2.51281519981540
6.55625522037076 8.62976433117428 3.13577088158726
7.89406334695223 5.97871182606440 6.36583499156165
5.62541649843824 5.70105138148684 5.25233916686046
5.80610745803585 6.18360182921291 7.94982656986832
8.25103422476965 7.41347212824845 10.9044673119681
6.36571614197709 7.98250936647833 6.09109429994026
9.06537268113234 9.86394303250324 11.6948492825369
9.19011602311968 8.90916448125749 9.15409620413313
6.74954829222516 9.65513759067018 10.3376934317430
7.65289900327638 6.56686022377077 13.3003943501927
5.29030078421978 6.62697892389907 12.3719805380811
6.73754318058329 8.40272765828366 8.24053325348117
5.79609570605876 8.59772471310473 6.40568464099189
8.67200080542015 3.20834437252403 0.945912049794325
0.250329884658668 3.61619166237170 5.01619358363698
3.44735320486033 1.36291707958841 8.92506831495889
3.74220894881400 7.08342725323487 9.70049436063731
0.164759803297361 1.37018778382197 1.67905058022541
1.93501916592678 0.486841619007001 4.897481244693873E-002
6.36583738664498 4.38087639100144 12.2112514312099
9.01355287924454 4.88736407972678 8.48223460245701
==================================================
Total energy (eV)
--------------------------------------------------
-776.693569621970
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.55302481899405 1.79404847238978 -0.119341038313545
-0.404205426379593 0.556855634302255 -0.737520322248335
-1.21381002902021 0.442709330979176 -0.723405498478278
4.060543727030977E-002 -1.81526947249106 0.155269664625278
2.34088508047664 -1.41521896414214 0.166662778721286
0.972396252738800 -0.171632156961064 1.37159362192518
-1.01240407203771 -1.00788456636785 0.126972898755562
1.78318664871637 -0.428066642459742 1.52298073162853
0.741345179817495 -0.826246768587606 0.974313843711221
3.93502713461226 2.96248705906248 2.57328966908609
-2.07258994598300 -0.332945268956956 5.305809209936588E-002
1.07065302323731 -0.492046053768486 -1.58839351576275
2.03103560235146 3.05685178692076 0.103526861321839
2.78590880384950 -3.07663598627506 0.244689839587995
-1.04622515319530 1.26996520478724 0.910880995667112
-0.586852324254193 0.798226088265181 1.46995164131007
1.55230235451293 -1.01420876988712 -0.768608890407726
-1.09748272996876 -3.06432706698550 -0.792129163844018
-1.27340015299888 -0.689040600981214 -0.626577016165194
-2.20099541635566 -0.737725295957095 -0.229572424051799
-1.56200408607414 -0.687102591999119 2.69374982485170
-1.40311478671895 -0.985311095808388 0.277157181429214
-0.523111550348321 2.01993927186605 -1.12457319718602
-0.541819509222188 -1.02464657922859 2.53044363804722
0.913868574993474 0.404500844017533 1.56723758953081
0.648483347313265 -6.784393510823881E-002 -0.958081139507141
2.16795069822358 -0.483080593156677 -1.92102409533251
-0.711269498057560 0.646353356645364 -2.23898550823578
0.974787569308609 2.60728263116494 -1.52600883300375
-1.92140677534723 -2.30352591336124 0.548389099508407
-1.20071099560378 1.02737881363017 1.86091691894636
1.42244176553527 -1.32502176806048 -2.07515863707163
-0.534275694568257 2.43027299809689 -6.750313318488434E-002
-4.626878757604647E-002 -0.608772406964733 0.843386187111679
0.424292103524559 -1.07219945694963 0.411888552531717
-2.09242348134696 -1.48782567355345 0.457984631181048
1.17479630686533 0.517356930794912 -1.44309844400669
-0.111951174213228 5.499480032442078E-002 -0.631866654273897
-1.46248671062260 0.172253169137969 0.337887579018650
0.257920592815262 0.889126179448957 0.718614311548060
7.097998777189944E-002 0.875805056514545 -0.684450959972244
-0.856590309591723 1.74773146450684 -0.100574660710276
-0.216423745435805 0.923413338075320 0.401988352917508
-0.275951067178070 0.296988055584944 -1.54073492718549
-1.63782252886267 -0.968933951600427 2.22894710074902
-1.37662505723845 -0.440771455571652 -0.465429960921812
1.26499612739284 0.523653323920370 -1.44315331512636
3.13459550603903 0.282345418632969 0.381464148794752
0.103168389552977 -1.23805488762942 0.757993850671885
-0.655476016455433 0.129461712727651 -0.947083834121093
-0.206249001763640 0.918925389848895 -0.598612591936174
0.224198005283147 6.906446526875452E-002 0.410757343120441
-3.921363321230514E-002 0.273646002722080 0.680521909248400
0.189860667463405 -0.153849554934780 0.761249346797116
-0.770892825958705 -0.808623398604430 -0.913889436165794
-1.14522870419899 -0.857014205511224 -1.87291197335139
-0.179107106149095 -3.03521583031421 1.89981487083842
-0.750193918704864 0.568483964206486 -0.187686517764327
0.228906083753013 -1.16556965430965 -0.674554422047040
-0.147155938128366 -0.681623885852369 -1.01153646367589
1.60052270244547 0.329882908572919 -0.157421561081880
1.17312008741825 -0.275920155483159 -0.447826750950373
-0.389104296585838 1.20516638719523 0.528331946286672
1.26159498194887 0.851336346234344 -3.683042586803003E-002
-0.555229767273849 -1.64241987163808 0.374708763762479
0.879570932733796 0.725531344837397 0.360418074341059
-0.936172617537632 1.64766096505129 1.05430449741418
3.82728960467133 -0.144296141950901 0.370699927614152
0.413297181308864 8.033890915975690E-002 -0.376904274957404
3.59449133059509 -0.227031827315864 0.817397266104747
1.11621696281851 0.940779352646083 -1.65677242388068
1.27685410117209 0.669178507624269 -0.541417476682596
-0.487128596554059 1.11138864450747 -9.391326168557591E-002
-0.123273357493269 0.682497545073001 0.190917564275076
0.191350563945131 -1.79461781336810 -1.11377637479255
-0.901293043120900 0.835114427184254 -0.687798364329401
-0.575965218326443 1.32610396666146 -1.59289723112799
0.811511661063541 0.473436026041806 -0.429024096933442
-0.747787930337873 -0.202154917892274 1.11644438546577
-1.67759145152054 0.823983976042575 -1.34958636755713
-0.212700000916241 -1.37990965010324 -0.300257500701101
0.257926161196285 -0.662926555943954 0.566375292371998
-2.15691837125067 2.44582323553668 1.69888127929321
0.500493376948634 2.23950251032021 0.314382825763151
0.992794717446494 -5.605460944790385E-002 0.211786690457539
-0.246977876566133 0.170764087851446 4.363230211052328E-002
-0.631570244093071 -0.363778603839495 2.13843053828507
-3.53308317696434 -0.980939246783073 -0.795644439673660
0.475629413306973 -0.959614266056337 1.12514597621278
-0.655147794949864 0.895108540030841 -0.479978966358238
2.97685167657906 -2.99847834948914 -1.68309379771761
-0.795267931832047 0.959676914221888 -0.107596357598407
-0.699754508007689 0.315081154137056 1.04050094665599
-0.132118161302201 -0.438532687984651 -0.731277671520995
0.771387629255477 -0.790396585885419 4.184470124208909E-002
-2.34479942905616 1.10102460385552 -1.23850116817828
0.950371760188129 -2.03183104582345 -0.696553139983878
-3.06465575630675 3.10832088625194 1.40058867698487
0.354406010746652 0.237957342820785 0.517750666832085
-3.07517246171946 1.40899880517193 -0.388489264115269
-0.306295011196940 0.298341121328213 -0.200354233190829
0.371263381621210 -0.276831470947468 -0.475561597196986
0.484833047861171 -1.44186068082249 0.433535581577946
-0.314671759806330 -0.478043346470015 0.150885940794893
1.74472472710791 -0.731116947361212 -1.36166604056655
0.941520300627863 -0.785248948773876 1.00535912957926
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
2.44630989168343 -13.8860712350058 9.18332668204128
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.78376274369551 -0.162198634931451 10.8614624592265
**************************************************
Configuration num. 155
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.136204969035264
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.88373684052370 0.555614955110193 -0.139295237023536
-2.457047750241446E-013 9.84685829332008 8.646847790312570E-002
-3.671290919156210E-014 7.468726536972964E-014 13.9141002839700
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.50273663074573 1.78234200655567 13.3893677342118
3.66455213709295 1.07845062999712 5.29211689078596
1.38095953847974 4.23939040202848 1.53732150269056
3.73275345998690 3.46420780020037 3.39092049629597
0.865781154777178 1.34765561929348 6.61337905921937
4.22175128884710 1.59703501770115 11.9483748809687
1.23774667578247 3.91602369139996 8.61087411358361
3.70008608245856 4.03952458092885 10.5513640853494
1.38306676342505 6.87544762781354 4.948868904370981E-002
3.93277429954619 5.95747150924181 5.06293075190207
0.638038101664974 8.96651240632461 2.26306234699148
3.43282253849669 8.50186724351126 3.45641287322052
1.70014218898594 6.57079915227795 7.00978280994146
3.68187379667041 6.61166408700080 11.9903036780623
0.600160720074413 8.87447862145744 8.59987338880178
3.15836420497533 10.0063834718739 9.82572990973046
6.32940745341361 1.79309631885490 0.119907232603304
8.36600421231601 1.79505100501013 4.68215121442762
5.92891035209376 4.50349165580969 1.64845035144218
8.66981412360819 3.93289482648908 2.32114786625579
6.20346421687929 2.12452136326354 6.90148080803585
8.70824100367167 1.63259280244573 12.0625727941049
5.83769115052504 4.72157509977415 8.70502061277368
7.60497067476782 4.02828211057825 11.2403808327348
6.09832298197501 6.83705808167519 13.7101351268946
9.00929348718146 6.27303290717557 5.28544550630159
5.65147580605970 9.12406917818436 1.82876866467173
8.04533878621329 8.80471703019944 3.80894608465857
6.35148644924019 6.37138938690454 6.45513460156689
8.74917223966923 6.43787308121278 12.1297465758181
6.12017460872893 9.45077181515601 8.83434444077880
8.34550550786954 8.97294684308796 10.5729045987324
0.898158006990434 0.726530186216873 2.08497380046329
3.77006313877374 1.99723942172664 4.02369070867486
1.06427212125458 3.14832667987723 0.303203682293300
3.13372816699042 4.46190883598399 4.71822539304274
5.20033084293452 3.96406564128525 2.96789221171065
2.82969141835245 3.72269109157079 2.12706582200406
2.23869599896394 0.784267886204278 6.03225386321749
2.301176707242049E-002 1.47796060187523 5.17190668291457
9.887463587967493E-002 0.166662508609162 7.46859294121560
4.65259690960338 2.81792968145486 10.8261615734655
1.22505296718247 2.78045879152632 7.31243825724520
3.43072748876299 5.06588221044693 11.7582647973361
4.28346441702078 4.84962985473723 9.30988990156409
2.26573392709017 3.54346441779021 9.85095724628724
3.06442787937944 2.16979974848206 12.8597589811531
0.268132682274069 1.76891565045009 12.3050139281311
1.73730270149347 5.72303680993166 1.15687876132288
3.91307207990107 6.98288861839972 3.79971738974251
0.960111193995365 8.07495163635606 0.966638217237235
4.05308343179719 9.45954963950827 4.64576700500121
4.04887619406894 8.84071114108714 1.98968794659215
1.81175374962398 8.66004728904520 3.28668677939371
3.15754595051158 6.70296228174449 6.29145096925630
0.277230124512654 6.43826805650619 6.15302171239469
1.94543403096715 5.23182824363425 7.91028403330824
3.36333915271445 7.50031402503859 10.6214058740478
1.62657675083971 7.94474525341598 7.79691533212614
3.65528902690941 0.237606981574823 11.2619611322509
4.47426941156966 9.14702025499181 8.84013381217607
1.55383215481653 9.52847455908353 9.72075128966010
2.79873404495546 7.18532927937218 13.1503883735669
0.253890898980641 6.44456123121793 12.8164453910739
6.08159637210988 0.868749669402135 1.42347713712711
8.20634953306804 2.49000933997842 3.21405943727186
6.19642679297703 3.42069257401003 0.472864715172513
9.19118389160578 4.71295244353465 4.85588694420702
0.255579848224510 4.09248254432372 2.73165435473854
7.44565026495641 4.94339353170258 2.31901795275147
7.33039364325888 2.40184592906269 5.79204094202694
4.66629897782884 1.67055329265189 6.34435912302122
6.52436073065590 0.902424660851924 7.85916235486195
8.01825913883794 2.49078829956088 10.8258205086536
6.16474789473366 3.50419577944966 7.73126703124475
8.84202236473982 4.84489484708304 11.7891363687779
9.62632580357207 4.52607670093311 9.15999002511654
6.97374976883459 4.86820144354709 9.89927208736467
7.81605199213842 1.81634944227806 13.4107177845569
5.33266694613781 1.16290856664032 13.0205165161926
5.46409030408988 5.83302957969230 0.959095242386023
8.48029034905483 7.18499325673190 4.07507786537122
6.27189944143019 8.33808453120982 0.638257926165246
8.27291888364700 9.98920354635773 4.91610602765337
9.06475251527783 9.08176608608260 2.59636047539496
6.58899158699845 8.74735868441402 3.14650457951423
7.89304148549845 5.88086919490717 6.50673038460635
5.42105744696422 5.69721045244651 5.30409305235817
5.92280523015960 6.12559178688313 7.98389856612392
8.29061601097795 7.35413533879824 10.8691390400960
6.41847031202243 7.95403507495807 6.10063917811612
9.02719597333125 9.95175520775403 11.6509792235134
9.13016312473791 8.99065274223475 9.15102230661629
6.88175011356477 9.62325194358378 10.3171094943494
7.58746845937182 6.54486110826408 13.2870326207450
5.21172273032227 6.76818583566844 12.3179160101256
6.87013303320964 8.15176554963382 8.33679638427692
5.56300269536538 8.45687531699581 6.05253527145217
8.94168614544114 3.25686933073227 1.12627987419401
9.81866726818437 4.45026757341813 4.18981730085059
3.00244050834068 1.47892079324112 8.89910436327064
3.65161915195819 7.06419368863650 9.75715902771918
6.004601268061892E-003 1.09384331630674 1.78685503970303
1.63749154985496 0.492169944478872 0.194385231986964
6.51900796766744 3.87209749236249 12.1708397233740
8.79744437659740 4.70918346650786 8.52166348605947
==================================================
Total energy (eV)
--------------------------------------------------
-775.829355972503
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.813422902156909 1.24158806638568 -0.138726858407312
-1.32111492625773 -2.73892246343208 0.170994689341117
1.33994245845962 -3.52189536279576 -0.245660345375939
-1.03186035091759 1.81785630472707 3.13396564430621
-1.00245394224262 0.227866192948160 -0.940500376071292
0.255991973742201 0.254676303522398 -0.666422353872055
0.603347592981833 -1.33590989210107 -0.731775209575893
-3.51546424676597 0.816530417978087 -1.82822564926492
0.709114185746374 -0.753208062958669 -1.56216073131399
-4.83028453249170 -1.23095233083779 -1.67149536668641
0.404452036395587 -0.200433698944471 0.610788876357899
-0.869412836577240 -0.136114482872349 1.09103221682087
-0.119284998985802 -1.50099059267599 -0.497640102166426
-0.797016887701877 1.36572275430188 -2.53246833753362
0.280534572079368 1.94564044934827 -9.187596155617594E-002
1.778379605877373E-002 -0.894086678641887 -4.16984769365722
1.17302570105076 1.42180449648127 2.48388828786328
6.780271021349427E-002 -9.264358421292630E-002 0.128508830559447
2.97935595068954 -0.566269900766563 1.22766716726255
-0.800516074980174 -2.42590372181045 1.75627514186419
-1.60449413300010 -0.534100359100807 -0.631553453707519
7.304529846183903E-002 -0.116525925152731 -1.60331628394643
-0.347423165099352 0.491128558994139 2.53352091417266
-2.01114069323432 -0.572797245219931 -3.05758392748614
-0.882482547395256 1.84673824288222 1.45088206661353
-3.03558967622374 -2.59562964721047 0.209514301094680
1.40433770832694 2.02414794842695 1.59791042594862
0.197564348481242 -1.53231823575662 0.165644948801884
1.36381416905992 0.803073059908787 0.113019092791151
-0.904163867151295 -5.653699191241596E-002 0.209581843088989
0.365519922538851 -2.45946412870254 -0.186544726039023
-0.507709307173587 -0.700700202525470 -1.07282719051763
-2.57975603373071 0.764007274176629 -0.574843449767385
-0.549231200045154 1.27665257330782 -2.19852795546317
0.415540598078156 1.16443086873517 1.17178526805483
1.79757044527666 0.913273008536567 -1.36136081618808
-7.709583740104494E-003 -0.161811604690527 -7.946552101048161E-002
-1.08922631717972 -0.389722169429461 -0.767055246206275
2.09055465731208 -0.266673511423272 -0.590263007251686
1.06830578317101 0.875332054024341 1.81247176665376
0.367455671454989 1.38315791915978 -0.505797181023873
0.775850120320036 -3.23718462578879 2.04527782405180
-0.496258610278314 0.581440855965043 1.60106137282332
-0.556648389117222 -1.87287988061710 0.320536874123483
2.45491005297975 0.203799553936119 -1.01246162972564
-0.474379295725205 -0.135557398055110 0.423320789349618
-2.70109774374434 0.761806106732359 0.580754660016525
1.44382108761497 -0.318111766593990 0.676038614589722
-0.699272995175721 0.895257941943990 -1.09533310793753
-0.680433838569589 0.161933883436560 -0.466579661604646
-0.573904421803418 1.21707552842077 -0.934850215729828
-0.245534146438790 0.103798969653477 0.524381290227544
0.991686887127898 0.622812753880316 -3.283354526260632E-002
1.87391959594732 -1.18205682192813 1.83835842698048
-0.150386200917982 -0.182747142143994 -0.813380619339498
4.05157686044062 1.46511484619150 1.63694579235247
-1.44645172712556 2.634684520888542E-002 0.336650513961002
0.123236554354508 -1.28033320263664 -0.843940456668121
-0.393718456758341 -0.512208580636809 0.396093407790242
0.526556263581367 0.533370057490587 0.251995247039498
-0.776567227396059 1.72580388624781 1.60982703280531
1.94037042757059 0.321740706869852 1.13248083236316
-2.27367485901288 0.609354938997022 2.05730742985535
1.70303804279471 0.384335032397818 1.48158034475469
-0.323520632358619 -0.292391508625373 0.761250168534324
0.211768923388709 1.22120560504054 -0.507794464959894
-0.866117542116534 -1.42434681210253 0.217325576443402
-0.453771599494297 0.233449129397375 0.672573907605517
0.169352836377307 0.266791337323777 -0.870213464881514
-1.30176665200327 0.176895553474797 -0.722883164696138
-0.191047351333452 -0.223973889476944 -0.581317124279000
2.57765685190278 1.09783813411893 1.35308588857657
0.535372124438907 -0.488569748457874 0.730582891104120
-6.471445871365908E-002 -0.126786843259591 0.578339417771626
-0.543010216384958 -0.193575492125673 -3.499927167544144E-002
1.20021492743338 1.53476114067523 0.669658135762976
-1.56004707947230 0.831517109275781 -2.41475839194976
-7.947510486380829E-002 -1.41140270473130 0.606206744627254
1.20397271441820 -1.00725570086252 -0.306743239641304
-0.819658733615979 -0.393068396238961 -2.50016231254834
-0.870988936791746 1.89553789892247 -1.55859173249535
-0.707610019476684 1.67514403864193 0.484278308058207
-8.856249752050929E-002 -3.36084806420889 -3.74226195040958
-0.944002026553106 -0.450681159625926 -0.873811947936510
0.497102503052408 0.772812832922760 -0.947998388954091
-1.78338996121584 0.301169096480025 -0.242054884876347
0.541699391383919 0.700668712440155 -1.29372708466281
3.48038028704787 -1.28880445711329 1.51045020483394
-0.815060419039284 0.852897834706019 -1.01112167790980
0.158568854941424 0.542739190537056 0.656168166460985
-1.00997936498903 1.17960902594958 -0.373395980521271
-5.099367860800023E-002 -0.135674820046859 1.12312107147391
-7.154903367145581E-002 -0.839861407544302 0.199943313272191
-1.17383313969841 0.130625794956082 -4.387068843356168E-002
1.43184156313236 -0.480272965672510 -0.177980712846456
2.72702767037302 0.776347518246034 2.00364531884542
-1.04656666123056 1.69904827174393 0.504821215538419
0.713401874486063 -0.379829087094947 -0.245007476507494
-0.139027014768776 -0.488248809340304 -1.44509488922936
1.37737610977378 3.493610111713896E-002 -0.200637026646295
0.638868715442518 -1.08159520978868 1.07693829931669
-0.286477471225494 0.657144317005051 1.23675551309964
1.09167270563879 0.255214488009319 0.449732469259876
0.104952425480879 0.506962235652546 -0.810992080619102
-0.310874858718197 0.393467132287835 0.467049097585582
2.45808489555359 -0.410012843900991 1.72552777950006
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
3.09536011096538 -11.4964374815370 2.52713307699865
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-17.8790514027406 -4.12710359837421 1.11572527364025
**************************************************
Configuration num. 156
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.136204969035264
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90136967002963 0.539336156468665 -0.143767133996731
-2.506693817706996E-013 9.85376708903310 0.107627326122693
-3.723027392224761E-014 7.587052527069481E-014 13.9290695484582
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.52328274211589 1.90568118550279 13.3626534106937
3.67912731920264 1.02475577782456 5.24601004885337
1.46619774643042 4.19767360423198 1.62020865498656
3.67909484141379 3.46835319346450 3.39300933452078
0.931703587245960 1.41330619024283 6.58313085909867
4.17162735475540 1.60520224134130 11.9457024048487
1.17720270651980 3.85264551612001 8.63278989175264
3.55518079371954 3.96772933304848 10.5664646170376
1.38383180037164 6.81222247977233 7.778834044928787E-002
3.85686169548896 5.90760614739768 4.97084482788595
0.626271435343422 9.03750557707747 2.25340587002216
3.41337437691381 8.49921213662476 3.45532104870832
1.65968713997848 6.52390218010448 7.04418281569285
3.63927403518734 6.58399602578251 12.0516440781701
0.616097068131068 8.96661787810934 8.51331396173383
3.12026609294425 9.87444890567098 9.82672696864361
6.41908245162353 1.82455281955539 8.483255239821548E-002
8.42816589567069 1.77921680600604 4.71798413374973
5.97641459024355 4.47315288334370 1.65811917629839
8.72432820551930 3.82727267769195 2.34551894380265
6.17872754060309 2.17359088360472 6.90535452036723
8.78902287967474 1.64597290891765 12.1147004594712
5.87743775455443 4.82137224011589 8.78259587226171
7.59041890507169 3.99064807671176 11.1242211515302
6.17594613256651 6.85313944786099 13.7661803151010
8.95230504368331 6.24405293255131 5.30901733832728
5.69011838059575 9.18160988195750 1.78857308604669
8.06748054738839 8.81212603921813 3.77607918074224
6.48984484608923 6.44816106561568 6.46532939490352
8.78096325813383 6.44038775663805 12.2335840680299
6.03023454560310 9.45378037002326 8.80799394268958
8.38857324163690 9.00831395922263 10.5346204454572
0.913480930779135 0.779856388858181 2.11180116170700
3.69963804412329 1.94967342767448 3.96176943961332
1.09196694101433 3.19174073940535 0.434844232284659
3.16222237977469 4.51527874203580 4.53607499535053
5.15727401377479 3.94994627494221 2.98029165518693
2.84421118258525 3.66643005254726 2.05605693038890
2.35814473446367 0.859450905519311 6.10560731224840
1.908840168700972E-002 1.69963185945208 5.31764820795188
4.305644059947365E-002 0.290507117052927 7.45949987869467
4.62499440867947 2.79565933017485 10.9018535881539
1.16480803603756 2.86045752280514 7.34360607537177
3.30776008228311 4.94228819134852 11.8116097847959
4.33992212056431 4.78287676949641 9.37275232252217
2.11988779241929 3.65540975123338 9.98047136614180
3.05421009302815 2.27742968336137 12.9161156696971
0.425513244932714 1.73822242953805 12.1766230704068
1.76473522096968 5.71492264467802 1.26510255518233
3.98040089039537 6.86326162330589 3.59113311799270
0.789217626033475 8.16393247811477 0.864385398184903
4.06101201085854 9.46583255933552 4.71217745890154
4.09266356592580 8.84997288540556 2.00225977956903
1.78546240275172 8.54765302588092 3.39218493535831
3.13375990493874 6.72664176243294 6.22907462609220
0.374939822247849 6.46803759268548 6.06726439623528
1.82592819089098 5.18803068831088 7.97755210127466
3.27956126768754 7.59770875902537 10.8250361369511
1.58106900406496 7.89685623994944 7.80968079212627
3.54474525393887 0.302066371036295 11.2151750293280
4.44258358596698 9.27054834347968 9.15048969446018
1.58798868845023 9.45605756692571 9.77228092129446
2.79950287253196 7.20982082130442 13.2947969347509
0.364855141614737 6.28745084279085 12.8794502913908
6.19145407027481 0.782252954810777 1.36609142418480
8.33473421088344 2.55297565323104 3.25301294507305
6.04495368594700 3.32397285510623 0.460549387599090
9.27901735539568 4.78435611790010 4.82474494446797
0.265148152108343 4.10607857018050 2.82583940571482
7.41552378541324 4.82284319709071 2.33676045698558
7.29217028668381 2.33815673005721 5.71335489512069
4.74411338758989 1.57333777383608 6.29573192529803
6.55500163122861 0.973516842460019 7.92568253477462
8.03501192389759 2.44640274465955 10.8749457024305
6.29777303231307 3.54704508517724 7.76111007429922
8.89453964839077 4.83894168720442 11.8075300351361
9.69989422785858 4.74862002968871 9.08246692243861
6.92544863428273 4.89866209338055 9.99834415146842
7.95912155888100 1.81454557335524 13.4807360510010
5.37453680829318 1.15765896904335 12.9594928898089
5.44170405157156 5.80587474894146 0.856624236446176
8.26556354301026 7.21311935507151 4.26536912498202
6.14106399678502 8.28059963425928 0.438968955253375
8.38011268979013 10.0148992446207 4.88684506463930
9.03534111572307 9.11503347979170 2.54113024009818
6.56775095835307 8.89429634016937 3.15451279547070
7.95163623059261 5.81997579960041 6.44735266887223
5.44270201999937 5.60978315479641 5.44876491385583
6.01707686699308 6.24222001630153 7.97359923442093
8.36089804173294 7.45304653940325 11.0256521453732
6.32934289035956 8.07769369343706 6.08855228824712
9.07440260847088 9.89616944059165 11.7062698278872
9.11981741547585 8.92720768752838 9.06218148732624
6.85616392302943 9.58360798133214 10.2211573347078
7.67101403647264 6.40404239571958 13.3656741079151
5.23181131022538 6.90303167132159 12.4225911563251
6.34674035134324 8.31567368309580 8.16770196320147
5.52293189493565 8.30409190977641 5.46611738368975
8.75404841036951 3.03763337222456 0.997446858802618
0.196331182957791 4.14553464353261 4.40255126416209
3.15990856694350 1.42466228191800 9.17257527076766
3.58195878144478 7.24331652196115 9.96764160381442
0.412734369800323 1.62037225558262 2.12171154986191
1.80067955586672 0.515848242502625 13.8581336613729
6.57882136773664 3.87343701831122 12.1938733549451
8.95468302325609 4.70628699741067 8.49244083960875
==================================================
Total energy (eV)
--------------------------------------------------
-777.376589280251
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.04098787376456 -0.139415235719881 0.811049968477425
0.890365725704344 6.288013185620324E-002 0.876425802839191
-2.39276130154914 0.147138202332145 -0.486507684961789
0.956458507362640 7.324278776096760E-003 0.642802283424175
-0.640596287034677 0.446948646693904 1.28426362794964
0.146278597348780 -0.770482962014910 0.766992039546904
3.51180072235511 0.254673115298167 -0.490537237967497
0.961191122985541 1.00235682104090 -1.20846582057022
0.573243852571420 1.47630644856024 1.19124067791189
1.97834584462463 1.53302502431489 0.451829602002003
0.791644231245145 -0.960207300072701 8.942159188608899E-002
0.941041532697881 -1.66727173046611 0.606927593283487
1.62942254753830 -1.93412529290486 -1.07209065921370
1.26724576847845 -0.111256563168509 0.960822719654313
-1.18680632525204 -0.178800836702986 2.62078082454087
0.875974935493187 2.51046188110863 -0.758421770641723
-1.12969054126731 -1.91894686854107 0.564065760911810
0.176104244283215 1.26044802513467 -0.185914230358485
-0.259603631323435 0.186230328567727 -0.226252483582090
-0.983879611892392 -0.187055618493822 -1.05100617377935
8.473152182915153E-002 -1.45337472809402 -0.210525552217886
1.73233332888966 -1.26037626130398 -3.03667800579025
-0.981495560353336 -0.295823810085227 -1.09257968870848
0.912970220968500 0.654304147223740 2.78746080057852
-1.48494851046194 -1.71814130135971 -1.50440260823349
2.52846995728240 0.765336909281372 0.211270837104026
0.897902115187160 -2.20463827197465 -0.757180837388458
-0.771994884294363 -0.721551033304231 0.866224367094351
-3.18500928210449 1.04018847476942 -1.62677470145574
0.629872940367125 -1.18897657571997 -1.74393583914309
9.108695371443473E-002 2.53600867309219 1.22781404396551
-1.35038272580974 -0.319211368416230 -0.793221135055889
7.866728183366596E-003 -3.511010937640486E-002 0.124852102716574
-0.816966884851036 1.79074248541944 -1.56807583835010
-0.659683484308328 -1.17284018974340 -1.50769123081574
-0.663625126652557 -0.451849325527372 0.470384950204436
0.633430316536445 7.317644360914374E-002 -0.908727108241601
2.05899455656188 -1.67005892597392 1.35594465357809
-1.05863836514636 -0.340594293762598 0.355500734032593
-0.163882899406614 -9.605003630338771E-002 -0.642688710210584
1.59245913061514 1.06873412144760 -0.581107315190495
-0.225780073712515 -1.01545516161127 0.383663729995913
-8.289231288231869E-002 -1.40656258102102 0.507114150661214
0.427475590431292 2.62234622757811 1.16919054698264
1.08924011077224 0.235878044138316 -0.600175306514193
-1.52146583227523 -1.48373912092560 -1.07610755057542
-0.524229212002567 0.667639157063433 -0.483638086769114
-0.972086479102034 -1.881022533990309E-003 0.910514328125359
-1.04150517938587 1.47074162489933 -1.12146252744904
-1.26599364789796 1.66828647841452 1.60222568663969
0.700861348597283 -0.200370390457210 -0.237888544743180
-0.369897209860959 -2.96679161521608 -1.58355626098180
0.475111865981516 1.04963332532844 0.511545287453661
-0.172816212599447 0.181208303331071 -0.592802954015988
-1.04776146575769 -1.15600817919621 -0.833425944135040
-0.250446610175270 -0.234292820599544 -0.400955233350713
0.135230532889391 1.79950232748435 -0.979709704157873
-0.248074457485606 -1.10982886312518 -0.965989061157479
-0.297842505580122 0.895830268002199 0.631617157159687
0.695855075447109 0.901084555754946 2.86246633003529
0.352842491376795 -0.741570976235522 -1.32214854038248
-1.58110947461151 -0.638507626792985 -1.13537272083213
-0.781241624116146 -0.522535787455375 0.272027758821606
0.173616486666390 0.144712240087748 0.607065816667118
0.543437899861240 3.00516457623607 -0.977979160450007
-0.182643345196196 -1.40522543939535 1.33940722853531
-0.210497198319329 0.934861087236951 1.33229049323620
1.42087947508887 -1.38290182013171 -0.808461226389902
0.574343929927630 -0.750181937607278 -2.52193291420128
1.05148409933939 0.114562422799594 -0.429165896715317
-0.715591486597862 0.115988867413250 0.279498246903866
1.49295863285677 1.43560810537918 0.668778364681650
-0.363571786310227 -0.467263487782729 0.250277469726978
0.241483063715174 -0.348002605608227 -9.544692022509021E-002
-1.13577981986600 1.24571356083432 0.733800705797736
-1.08727551308293 0.267022490695924 -0.944811815588316
-2.64109658695299 8.156003906935322E-002 1.43088620040809
0.229161953804565 -7.357473444610285E-002 -1.06486324364676
0.268872410429211 -0.713122112885421 6.706273308650249E-002
0.305772748300877 0.506709597044632 -1.02138153646112
0.323477036874188 -0.978108887041045 0.952035664644228
-0.321106867457391 2.55748133987169 -1.32035144491319
2.794955963582883E-002 3.01517064951118 2.62190862031141
-0.517077938228057 -1.29027494683338 -1.04158261370109
0.908166562999688 0.263259488987010 -0.348299126994600
-0.676920514394308 -0.659106882719629 0.125857089451699
-0.811226393540362 0.287876927047166 1.65571383938521
-0.466625517792868 0.421346877483714 0.288994233611016
-0.708140660131410 -1.15930593120685 1.53443610298580
4.478128925800329E-002 -0.303507640947171 0.504742770632845
-1.36108828790363 -0.500558143802613 -1.57320802312223
-0.664230992251414 1.71818642369846 0.812324998752530
1.32982067780756 0.301043942701725 -0.142411641856660
0.995012383505395 -0.643486195770750 0.962889685780889
-0.641020799655499 0.377547445264754 1.43426745613175
-0.544264023445444 -0.943644894768692 -0.427959161941385
0.881732245662876 -1.81056185401540 -0.993814448746287
1.85270084997652 -0.423487744590757 1.40085874722107
0.449788701201744 1.30863261249332 1.20708191979197
-0.747097799210012 2.180666595324086E-002 0.578589552371178
-0.347398296729196 -0.300203430403175 -0.458433057614889
4.659130871776036E-002 3.057652159723189E-002 -0.177571554225130
-0.170439858395901 -1.05647064198544 -0.217629676326177
-0.519280523591618 0.639525540771838 0.136158281683951
2.522193264628862E-002 0.241800418636405 -0.117523285495355
-1.02835327554635 0.134959289789647 -0.595477235784462
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-6.67011839780228 -23.0494971539338 -8.084986122984276E-002
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-22.4771483933516 -5.96636792635691 -5.91339614428318
**************************************************
Configuration num. 157
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.136204969035264
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.92357001270869 0.509531128998394 -0.146918846435718
-2.769869637636171E-013 9.84846821180717 0.117362564769979
-3.746573895950550E-014 8.148844411449769E-014 13.9499074351344
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.55460452589540 1.95990465450451 13.3809822785964
3.73778127680780 0.963306022887353 5.22556065223228
1.43721409304819 4.21581456189990 1.62252169133957
3.72694283195207 3.49889540384669 3.47146131147374
0.922922003238749 1.47930976963734 6.59393797489393
4.10236044609261 1.56862162803601 12.0409806833173
1.28801833969282 3.82113958403987 8.57154554170634
3.65756572206675 3.94193926449265 10.5194495148944
1.33405405304010 6.91943579458943 0.102608304474546
3.97071855105446 5.91044841040918 4.86035129467445
0.644687326786595 9.03182631802173 2.28712193026829
3.43932356983676 8.36625441047415 3.44110465389180
1.70520717499558 6.42893288178152 6.97990824650688
3.63321568452053 6.53812993350177 12.0494522832597
0.575257592095721 8.96718883981014 8.54859760711931
3.16256384714271 0.198456015381041 9.68204317863614
6.46776361591567 1.81266003496760 6.594839549297579E-002
8.41072907842903 1.73034822927953 4.78965135008014
5.95357965282674 4.48764000396597 1.71806287425794
8.68540533868815 3.74086539910594 2.34891615291781
6.20031137964050 2.10080206575980 6.94577213202716
8.93643429716009 1.59029315622859 12.0325632629436
5.90582774162637 4.79283606873309 8.72208512820769
7.60542625704086 3.99607433896679 11.1609787735348
6.18597691043882 6.83915451577309 13.7586276061646
9.01444760099504 6.26632971510272 5.33581710358635
5.77991217859848 9.18260160100304 1.75254309900737
8.06372681687513 8.79073677852720 3.79818284576310
6.34708846986506 6.48674527697678 6.42046097867380
8.85365868628458 6.36251189744909 12.2894646447481
6.03085391503348 9.41989518025870 8.81808956082737
8.31463258463308 8.93668692806655 10.5430673280297
0.851571184033486 0.811502332770761 2.05906453765624
3.60420093001624 2.01467047960113 3.98428546691212
1.16885499106452 3.15426529329393 0.359582785510017
3.14305128471378 4.51500100487434 4.62200009575892
5.14098183284703 4.01677116232718 2.99257788863599
2.85266319013526 3.63362828091060 2.12246673854329
2.40056364719382 0.854221554204000 6.16767344789547
9.87218131572216 2.32425624995554 5.17098723546979
0.110010049859014 0.336599582970378 7.47166531096998
4.59201592491521 2.64448606378633 10.8813285860811
1.09392161653368 2.85705670398693 7.30568329673129
3.26655715612908 4.94078797181825 11.7564360677597
4.41640477244826 4.75863045178152 9.30487429123698
2.22743110855410 3.49449380280347 9.82864153157969
3.09667410262077 2.36987601087820 12.9166633236485
0.519437697461044 1.66937851867058 12.1806975061524
1.63073550314572 5.74142135831135 1.21614992125800
4.06323142937633 6.89080710677444 3.66041379250917
0.819444318717006 8.24707340841529 0.802572243322852
3.91286359577481 9.23312002524615 4.76731909741067
4.17566855058079 8.88848228773171 2.05023215195216
1.81322180009752 8.43272192028809 3.29478051495250
2.99668142053707 6.58036545078454 6.08688877591781
0.471574362635283 6.37036102785177 6.05898429894352
1.77773976070297 5.20329645309064 7.96896672960996
3.18696443287977 7.53872443560520 10.7964336679979
1.53974365280919 7.88178668488058 7.78371090631800
3.55915315166802 0.225596658870576 11.2854141063994
4.38266346970295 9.24391104422265 9.09782477108438
1.51678235876500 9.44439270557357 9.78352429873463
2.81642230707563 7.03392240115264 13.4262125290621
0.415017888017155 6.22845545973724 13.0016708562572
6.22051432749735 0.957499033432319 1.44556295667446
8.34590847806482 2.49870051275209 3.33549703600350
5.98642511231952 3.33485541305607 0.539704691345768
9.42914410881551 4.85650256837527 4.85542725424146
0.256050367149692 3.97947821885152 2.63671259770916
7.41884682045752 4.69579663667377 2.37481905258733
7.20886889655918 2.19135936019104 5.73325662778305
4.85996947724938 1.63159432423825 6.27789045814479
6.48850259847695 0.961718390419405 7.95670360410226
8.09511474294659 2.48287598886814 10.9311337373124
6.27356722409537 3.52951757822639 7.79194975565044
8.78079861974094 4.86716098843086 11.8626594018355
9.66851770130007 4.81457358063536 9.09970857637919
7.00582050266225 4.89334864575755 9.94453968907964
8.03628889158545 1.77712798579263 13.4274466904141
5.41471821841089 1.26279081070626 12.8235713447738
5.48967094641234 5.82582348532736 0.898443311336636
8.21164010017506 7.27589279261328 4.23986339523514
6.18939498010915 8.34834297215485 0.425171075888480
8.49104486724341 9.87635445292787 4.94434719011485
9.06075973995293 9.10302209078592 2.45792175025095
6.52094081055651 8.80416486426043 3.21753762333136
7.87566001553563 5.85856069099159 6.46078309491529
5.40309368469570 5.51256629798772 5.50431169051334
5.90111695344722 6.21998991064735 7.96577644769565
8.39432594571839 7.51700075152237 11.2685663107656
6.36765573622692 8.05141534606157 5.99515430577972
8.97960811438769 9.89374738150407 11.7380976206027
9.16957644268252 8.83972951698126 9.05646811577808
6.80320836584789 9.32597880257780 10.3253758733784
7.75663314796080 6.26116700600644 13.6152811330998
5.22363253609726 6.85173141494433 12.3723390112541
6.69087465255401 8.35308451893992 8.15393433046491
5.49710852069926 8.51613114882280 6.13098055162878
8.67365329932796 3.15545840645355 1.05182859411005
0.219774545638939 3.79883920451791 4.69447538738620
2.88429936128419 1.30882270849052 8.79740693714197
2.94599728767628 7.12853496034601 9.93773589806036
0.229949052128062 1.47103838361254 2.41321176250863
1.71405450147238 0.654638978436685 -9.102691654252568E-003
6.46111048097728 4.02465847501672 12.0374187958698
8.97857729666188 5.02648539992638 8.46188805564034
==================================================
Total energy (eV)
--------------------------------------------------
-777.331848644168
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.69405541176363 -0.865123348440136 3.611200024058883E-002
-0.213976595977716 -5.762114978132286E-002 0.998541100742778
1.41145003392565 -1.16477395422873 -2.84063839642133
-1.82878805476204 0.890133152911302 -0.882830008920164
4.012570270451840E-002 -2.82036815819560 -1.03588545524491
0.968102677421108 -0.623901433092963 -2.10208362613387
-3.21508167565280 1.85623205502964 1.93300467594936
-0.301754980935303 0.401652685782320 -0.868645140200089
2.34639166350406 -0.841223051266265 1.29216695512291
-2.15276486886609 -1.44633955205090 4.28121832976883
0.545701447331261 -0.408561963122483 -1.63731467197892
0.307418698757371 1.37876567754602 -0.925546884012891
0.938126735122563 2.64433506108235 1.78538473864351
-0.664397909533942 1.25831650883423 0.842552186471852
1.32306577684176 -0.998069682134060 0.782037075530588
-2.66498494782720 -1.72899393966044 0.744444646161504
-0.630099294871005 0.771724511456036 -0.801111861272482
0.681047117488206 -0.554261176086670 -0.803305323793315
1.11856802229206 0.102722152998831 -2.44987130123188
0.472374446116871 0.241607415847369 -0.334991823430516
0.230927846247998 2.57789591377189 0.832465719775880
-1.20410794922894 0.544643427775785 -3.148370546621115E-002
0.851866058744805 0.343918622546789 0.911756292252193
-0.635631398014595 0.825666507455798 5.911155977377497E-002
5.880391508745340E-002 -1.03223623296780 -0.646047090296526
-0.609096780976118 1.40543576944213 3.683397834565683E-002
0.401830629903483 0.798137915379448 1.30672355008128
-6.129291760872086E-002 0.720471255268493 -2.12046000150343
0.880514786703489 -1.26731743614845 0.971604823391828
-0.669707946024471 1.96358779690732 2.56836792753979
-0.361494155011865 0.203851643317071 2.06519703423057
2.63300488169872 7.948066763398816E-002 -6.384393934471055E-002
0.196152342025543 -0.804576220139023 0.359759637959050
0.222865372713809 -2.07877564299315 0.793784484021407
-1.22646438115182 2.32318402857682 1.23123909957243
0.461241861681216 -0.214113442841760 -0.545079307275460
0.399371602782059 7.716188453781638E-003 0.960895402049639
-4.197072426836074E-002 -7.604988394320228E-002 0.619174681950850
-0.847880606736237 0.622187211701899 -0.390637352037044
1.16059222090216 -0.807027083585474 0.955583803701630
0.475718345270377 1.02686800245528 -0.700059616347804
-0.734248389667012 0.718582359944002 -0.663979662319709
0.603673265041777 0.922637923855643 1.24013171471573
0.784991709902069 0.614759233672892 -0.269736770235096
-0.946293111637849 -0.594946457483919 1.05156070490235
0.128000580825517 -0.834750655698522 0.295501430319741
-2.29883303077628 0.661950457315545 0.767882679541095
-0.654364900990919 0.420414074513923 -0.259427856399653
-0.608142961514119 0.219581034013647 0.813451445496033
-0.175651302677770 0.818979438583489 -1.54490440033808
-2.511007818524901E-004 1.55706758515364 1.08316927038814
0.290931801132835 1.86236926116382 0.514602134710708
0.108438948381501 0.506012398520048 0.490501582522001
0.204420625491454 -1.252492251181132E-002 -8.153166761505026E-002
2.70096893153895 -5.338864601798747E-002 -1.85318896803765
-3.31250596403012 0.358658559880171 -1.98831810001135
1.19089023075789 0.479725374117319 -1.141417790569102E-002
2.030002229561826E-002 -1.52677277006650 0.144899410785956
-0.238953769032665 -0.720049611329201 -0.134709983542606
-0.334985498364768 1.25737706705366 -0.168922763450995
2.09649709762622 4.176427650158655E-002 -1.32537292975724
2.16151665555181 0.962341530865393 9.768765108132434E-002
1.10967818596031 0.253804826161756 -1.73171107190975
-2.31785774629169 -0.710651705311808 -1.93534370752932
-0.347680065171770 -1.76704336403925 -0.551875613547530
-0.301820996724042 -1.21466633214037 0.598130980138303
0.503126755518013 -0.764335714910325 -0.110285562285537
-0.813211593332840 -1.82911680849537 -0.870160339559120
-2.19414151354403 -0.708875233253910 1.44007266870076
-0.122685504240874 1.59135567547490 0.302299906869346
1.31241278081678 0.346735630927320 -0.935916052616949
-3.30902824017620 -1.16701504930910 -2.22727403492577
0.601386514996986 -2.22312716320644 2.41463425720313
0.382356345912613 -0.544151129953610 -0.627952863414237
-0.405326373416415 -1.13038676764329 -1.11681698488614
0.862116956318009 -1.79773078970358 -1.22109464960448
2.28168106608822 -1.47039483543448 -0.228997908215927
-0.226023559548005 -0.368934219649238 -1.35338446618122
-0.684859549814299 -0.370392225449079 0.195110691940294
3.18649798072790 -0.422978709328422 2.56592414434170
-0.176826981745730 -0.137126629827557 0.784386982476362
1.97251803259787 -2.24607516539855 1.62778176774909
0.254992956930016 0.311005898422239 0.266083098971855
-0.605825846975816 1.78275229049911 -0.568323233095305
-1.23891383823174 -0.287743706253690 1.91095177603144
5.981153496332124E-002 0.602800868945499 -1.11777414250461
-4.454227444667874E-003 1.29793322866406 -0.602424368358321
0.231809097675701 0.550793581452555 -0.389139883080441
-0.108703377734944 0.387424475325955 -0.455325926390049
-4.813367057137535E-002 -1.44939019067803 -0.101012380549234
-1.32686727245519 0.555972632613093 2.228449425150358E-002
-0.218096112242232 -0.553983725877389 -1.22253536190213
-1.58339257637819 2.246682819930985E-002 1.84313436402681
-1.89576122976682 0.961730643721859 -1.31598686731998
-0.789994139665833 1.65200037653119 -1.20779130513098
0.824398702568995 -0.480844313546129 1.00696102561110
-0.185708848431485 -0.406626006979681 -0.427487843352635
0.748383211894202 -0.375364026977972 -0.454769857592373
0.391560275555721 -0.384789020264839 -0.674423140784660
0.619129925836333 0.148233054081126 -0.152439618866047
0.456853469603230 0.830918848069330 0.121563165087577
0.140267246216238 8.390133658048583E-002 0.450148921903953
-5.905731664143699E-002 -0.656414490239096 3.853567449645161E-002
0.224964597450470 -0.566553981407004 0.356927745204242
-0.378563342534054 -0.262476231883113 0.714062076316381
-0.295885286983697 7.304781005332477E-002 -0.471043143594636
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-17.1042503306585 -0.343281949770963 -9.95559203628227
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.8905504361231 -8.09308337172398 7.31298162942713
**************************************************
Configuration num. 158
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.136204969035264
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.93791312684356 0.471410247528189 -0.155410220664247
-4.247264110619051E-013 9.84324833198898 0.119467593255958
-3.825511786467861E-014 7.726927786989391E-014 13.9639392087084
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.59885813360333 1.95160786087468 13.4317600628018
3.71211300981701 0.920435190074054 5.20329734624381
1.46927693456569 4.18491247856758 1.51586913544358
3.74045278104413 3.58695081025613 3.53386629969276
0.968982223917445 1.43552371822422 6.56997670882581
4.17257401847964 1.52606091712479 12.0665792248531
1.25743136729491 3.92263130348095 8.62773383887272
3.75333468274544 3.94352733487943 10.3983913022125
1.41105051303963 6.91480017509447 0.120782182405310
3.95399824956638 5.88905575735481 4.89352297184311
0.655855265684453 8.99104310553135 2.25978030710914
3.52445343706501 8.44403180652604 3.41215358798867
1.74064833648817 6.48887112899898 6.93518256539948
3.57927787299534 6.52939307386979 12.0372175614043
0.604225669617318 8.94130512144626 8.58015634871494
3.18608610314713 0.270060824994583 9.66842808065498
6.51252644660571 1.77996569218731 0.117891229644864
8.46362798383466 1.65941967291236 4.78390589404438
6.00374377643832 4.52774783226339 1.63470393835998
8.71247457486492 3.62688711100699 2.30152401928780
6.16172799864943 2.05936142350583 6.90765472905888
8.87405578908798 1.57283389776411 11.9946764575007
5.92603548069580 4.75933161619141 8.58547578483390
7.53158610618454 4.04329583593908 11.0999742938413
6.17410872973265 6.76554446230008 13.7007621862842
8.98453005344312 6.20860641937086 5.32620819533243
5.82935346457721 9.16497124459539 1.77278387744126
8.04616800123617 8.69586852715402 3.76511373691974
6.34240021109505 6.50947705355403 6.35428160206972
8.80473521083737 6.32238293918743 12.4079500736759
6.05919472115960 9.33406121194406 8.87264567882237
8.35017682611387 8.84362818049610 10.5680899034326
0.814000969807479 0.734437656977875 2.14258937609663
3.58480775609752 1.98211803545119 3.95835062754447
1.18782429456592 3.25235185874829 0.296723887006756
3.15755931445989 4.48602562533507 4.69245519364978
5.25088492453617 4.18513758555555 3.00265845760963
2.79478898712004 3.65049683344682 2.17721020218631
2.41509589979955 0.813333171416233 6.20049655937455
9.93006057608129 2.23047589616237 5.17852345106223
0.122004714286734 0.386557006852513 7.50163594153248
4.56909010747642 2.64594938054606 10.8213462638022
1.10647573079800 2.82466431196373 7.41965281156845
3.31574040994276 4.89117155558615 11.7056209325998
4.42993297534622 4.72955224469693 9.21256462457337
2.38229922353082 3.30692425328213 9.71689943969184
3.00846955484438 2.48967051130716 12.7786332212914
0.474498154307680 1.65511995386497 12.1844607840355
1.59400115473763 5.78350585933629 1.22098385508353
3.99226184531550 6.84487405317133 3.54152787694697
0.817247796436849 8.32795337145581 0.759136305728321
3.86741066510351 9.27135663723035 4.77110392221107
4.26400344466329 8.91249748773608 2.09411863497707
1.88287331596989 8.34163397304723 3.21307438401251
3.09298219992590 6.55067691307915 6.10970390215229
0.382150963431035 6.34246823737948 6.02047937965553
1.94564109385722 5.28725266592796 7.98793465441983
2.93376986445075 7.28125420472690 10.7104740459753
1.51933599433570 7.95608145021664 7.63680900755050
3.49713972293143 0.262794964578703 11.3223576128879
4.35350920209134 9.33287569668004 8.84939128778790
1.63072383444541 9.60095605790775 9.64062848646173
2.87897048029952 7.02545277302237 13.3231049576152
0.286831243139432 6.27649991111661 13.0949761692180
6.12612075604544 0.895417455484919 1.46744038349543
8.32267866495817 2.38772111897979 3.33790871973120
6.15840845190844 3.37241035001867 0.475838782440989
9.41403482970748 4.79634334166673 4.79489941072629
0.185132860451999 3.87762109596308 2.58584318179928
7.53088657848698 4.78097246990585 2.30949967727788
7.27925550691370 2.21938449242227 5.70623093141987
4.76379222415654 1.64943916532690 6.24712855284875
6.50531152727489 0.990574855046158 8.18601831767110
8.16256141935943 2.51038712146712 10.8152592201127
6.24765442582665 3.45152256158984 7.70122897209168
8.85026009822415 4.86545659685293 11.7532255352210
9.84712230038924 4.77729564544277 9.09145313101726
7.14863497095614 4.84210918477627 9.67593565791321
7.99357237258981 1.66605674511397 13.4220395083268
5.60552599207090 1.29655677434033 12.8588065351641
5.50599440084884 5.86396981811728 0.955211829448145
8.37056981423787 7.16767995969741 4.19086536549914
6.26921832039358 8.32559700279354 0.428274742978715
8.52770833830237 9.82462742559171 4.85271544670927
8.98729216855977 9.15374326417828 2.51156002238855
6.58211847506686 8.71125163388140 3.16183932762793
7.88883706805750 6.11973512511692 6.50259251587052
5.41988505711760 5.55516662043357 5.42508999038259
5.85747525927658 6.22402814036504 7.90216630723095
8.30779228106047 7.35899356768908 11.2588801644101
6.28653150784348 8.06970679614886 5.83207384945720
8.93731056027370 9.82422925847447 11.5903724637337
9.23397857489405 8.77624306352180 9.20822724081822
6.67516990824918 9.16291115649348 10.3238729437929
7.67936045625938 6.32287476962987 13.5980545531861
5.16457620388818 6.71341807847267 12.4006573378031
6.52461843913040 8.36072131398524 7.79870661309460
5.51939848853785 8.54289485237405 6.29437517675559
8.85434694753407 2.85583121252788 1.04254130677230
0.329957441329990 3.98440870907137 4.66523818845475
3.12780160850179 1.63827455753335 9.10076444067046
2.88583275844125 6.83248697693529 9.85353737875904
0.398381763646015 1.43500046103846 2.73881525545196
2.04132030586277 0.604474934486074 13.9014888953922
6.46341509279169 3.93432105310223 11.9744854771879
9.11187846506673 5.17916500719200 8.50991901413281
==================================================
Total energy (eV)
--------------------------------------------------
-777.442336344797
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.268191741745613 -1.25666635706580 -2.26891980296590
-0.787332733606718 2.21247079253803 1.50012008938778
-1.75687347090742 1.08721524323429 1.99321286080916
0.788705491070469 -2.39162942204523 -3.44997754536170
-0.369976986520141 0.323764549415892 2.06089767297104
0.441326877293123 2.93786786654054 -1.11286383512793
4.43513277410282 -1.54478078499069 -1.19562047382726
-3.27219566773495 -0.417827672174951 1.62568075880388
-0.474849960855090 0.843705100191156 -0.786861244399215
-1.14027597145342 1.74310717323484 8.743094101352183E-003
-1.18802711252067 -1.43579393747163 0.775548722364381
-1.70610657122849 -2.34348559496360 0.270023662987226
-1.86492175003620 0.732843993643917 0.436085904845719
0.695789253771369 -2.40870892929770 -3.41647670803763
0.174541283801166 1.17992243449747 -0.685495752817294
8.734585290009075E-002 2.386911937370806E-002 -0.964926548139429
-0.107000073843458 1.12222138478180 0.783712638142334
0.323605247330449 -0.635601131811978 -0.634292986283208
2.95529924643832 -0.697011293663853 0.546019806999455
-2.20528653614605 -0.487498054976400 -0.469636836368727
1.78812441474305 -1.39751363418527 1.76876007877795
-0.409461935814193 -2.657246726441709E-002 -0.822744461019945
0.270617705330174 0.198052901996254 0.839475060659812
3.29298277613861 -0.173037033853572 -2.23940208947076
-2.44332564834320 2.19518919534964 1.81021337570809
0.308177314821478 0.280349797299260 -0.791890121497423
0.982794818466534 -1.33339730925549 -0.367130580152507
1.86928240542775 0.124557324128492 -0.206976104144412
-0.369827499905826 0.299797861192586 1.30592212795237
-0.749974648572334 0.715250501466809 -1.04569398727752
-1.93129764720460 0.938498188752149 -2.56793712495807
-2.65778651150529 -2.81755371686538 -1.04109117118521
0.121490156339112 2.20110198030620 0.425784211940822
0.491054697789762 0.582837131797255 -0.100515640123056
-1.18966837011524 -0.461276519834295 -1.29920959373057
-0.262627666783387 0.299822347578359 0.450250781324648
-3.24454827158049 -1.77242538701650 1.64406027509589
1.84478825409941 -0.185043778645972 1.48188952119527
-0.254821401303669 0.300813280584044 -0.874761210104181
0.730362121767002 -0.426038363587198 -0.201219013387814
0.100992007885823 -1.28247390427300 0.445399991900108
1.34620829324673 -1.59030152834844 1.31383813389504
0.315803073685544 6.064255458706351E-002 -0.174138793493595
0.965208619716480 0.971961454464818 -0.592327353450434
1.21457968617802 0.610504423917678 -0.443157002518822
-1.75688809962468 1.72626686261142 -0.498298182629868
1.10634693164383 -1.51908640749765 8.951857692958183E-002
0.336576960922531 -3.265543887375658E-003 2.11659769848832
0.105860846601679 -1.36988022754403 1.45384674049909
-0.273852833349705 5.105234133743450E-002 1.55407440334736
0.936264864346170 -0.660648269774652 -0.290546433489062
0.781223085488019 -0.212005507029274 -0.275237929481822
-0.216239276408970 1.00285330114416 -0.966531472227735
-0.353903601322529 0.736937593704317 -0.382319911173721
1.08589324825773 0.750224309210590 -1.06457072791820
2.74499338794149 1.20031695944056 1.36225700000700
-0.286607536271356 -0.107363923390128 0.184753961404483
0.565768637849863 0.433120836806441 0.791996291039882
-0.443858836625440 -0.527143665434966 0.679233709394182
0.488264827348030 -0.435173084492869 -0.300327103056928
0.664456956213610 -0.266448988084286 1.18615804355251
0.452343171329322 -0.477428334618424 0.469327870745058
-2.82793758359422 1.35236094191878 2.75927737151712
1.31821367643848 0.694397300578697 0.319565492852328
0.657768228879299 1.06663788185206 -1.12976849023272
-2.995100090905633E-002 0.199135150821030 -0.568444108957102
-0.140958699498688 -1.06446964326788 0.274505160850021
-1.01321826034242 -1.77464505440517 -0.252584805854893
2.85139292680326 1.06643428173031 -0.425222809967889
-0.153831754057790 -0.728117715098340 -0.818792263212774
-0.740315657361489 -0.538321456747378 0.957354283062657
-0.299400108362068 -0.822463867676757 -0.903909944712731
-0.183225528613017 0.546006663360489 -1.65914189407142
-0.593957105777423 0.181745827320503 0.851956747806910
-0.666007096331489 0.954545226233177 -0.498515742446337
-1.13241073926572 -1.16081030658335 -0.221010096425660
-4.46952192112917 1.51926685184635 0.357578064335996
-0.378710849797173 -0.791450380115096 1.06887106469248
1.19317123808013 -0.397538153505779 -0.687186490372143
-2.59620722688463 -0.574039303108168 -1.13807285154691
-0.619066826945877 0.927586892340201 -1.00917676727622
-0.226307314282839 0.463472829628926 -0.231245952431953
-0.510727213548457 -0.545763680632137 -0.174591503028332
-0.942916883353157 1.35133222540301 0.593285333586530
2.24918360522745 -0.460867611689218 -0.849864639393841
-1.52844877970315 0.301239864888406 -0.741048476479221
0.485573924745926 -0.833337597226905 -7.821131067578878E-002
1.05464461194482 -0.215183008994666 -7.190200540956074E-002
-4.174457458494817E-002 0.227958007281596 -1.10531548145538
3.248729234541210E-002 0.435990663335812 -0.330298153355171
-1.72639552980548 0.324444176752328 0.717678633451394
0.999675890583743 3.69299273866326 2.65190727548855
0.539526565296498 0.154962573761810 -0.978178459713148
2.37741111938900 -0.489695500700491 1.03505449653241
1.25751530010497 -0.501507378729493 -0.685947157914551
1.39520059286275 0.259804042928166 0.171476135253742
-0.139062694334051 0.859774979440887 1.56918774610672
1.16524740929282 -0.556341320448420 -1.01950217563799
-0.353530543971137 0.402289613106768 0.218978835549651
4.394734451024764E-002 0.281209021083379 8.061507315200883E-003
0.296829775415819 -0.835394712956572 0.133256416592863
0.202981191729504 -0.224431924722893 -3.398479727072042E-002
0.559967679985485 -1.70853090624764 -0.813128545871046
-0.544223496899635 0.435352259766995 0.431709595556629
-1.45389658856550 0.181496543864600 1.14275989887185
1.26476407077451 -0.845561211391667 1.33248289691490
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-18.7648159077265 -25.6428242988171 -14.6568691682509
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.79546520262339 6.38140389436267 3.38819688181360
**************************************************
Configuration num. 159
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.136204969035264
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.94849302425993 0.429209252828053 -0.170429583864798
-4.257334458223834E-013 9.83499149503894 0.120498869652648
-3.828345973806602E-014 8.036716879680131E-014 13.9742716779672
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.59271963750373 1.81014337446099 13.3517268563157
3.66041505978294 0.992716025846332 5.23120899191366
1.48234683084743 4.14781439796203 1.53267695551705
3.81262015479849 3.49872025528260 3.48198007164033
0.962280258909772 1.43827854903796 6.67277622302882
4.14516289828611 1.62902598215871 12.0137578552565
1.37279021232834 3.95588279501842 8.51574017031898
3.69773264849471 3.89039613021949 10.3526101099808
1.42221817725804 6.89890447183412 0.179485330209639
3.87074903128054 5.88521889129523 4.94976577649031
0.734864339034613 8.94861092795260 2.22796912685209
3.49922770385198 8.41482011172965 3.36841730456784
1.73166070263568 6.56989963501689 6.93975488761632
3.58431446107745 6.45159087010598 12.0474368069587
0.591698367037583 8.98489023348090 8.59874812028060
3.27736045428561 0.229266504922829 9.61675682344637
6.52656204020470 1.74353915285182 5.596319469728245E-002
8.48258373396308 1.68035301969310 4.74749182169572
6.08400901143590 4.47264446982109 1.62712339010595
8.67498947461401 3.53545258664963 2.26371533661460
6.20582081123272 1.96155064135393 6.94296049952307
8.84556423713039 1.55789919618091 11.8994398733517
5.97106302518894 4.80799119015661 8.59119771653778
7.57555646857680 3.98222354422519 10.9629692988496
6.11405705596026 6.79328478274516 13.8178305387783
9.02935605024830 6.13280390985207 5.27674819469080
5.85941441491335 9.06227189003792 1.71186741469378
8.12174402691185 8.63242905896539 3.63538476391435
6.37762795039092 6.49720164393540 6.32483425300911
8.79852691114835 6.30997798279907 12.4113148376845
6.05423498155238 9.33554581708311 8.82228902171007
8.33272905597591 8.73595083208835 10.5797134051143
0.928606630356215 0.712352444442950 2.01652402229209
3.67457846976913 1.92390808062398 3.93017974673619
1.00684107050274 3.24466057462611 0.184054720564016
3.23499100827836 4.44218910997142 4.70606609400767
5.19151191636133 4.17183595970386 3.04771279854039
2.82090525949468 3.63576698856472 2.24945253156624
2.31434065771390 0.781740966992657 6.07427139097071
8.159950449678302E-002 1.69772975666540 5.38666813206112
0.138218069513726 0.318392617497473 7.43782421659988
4.69659564710098 2.61835022280809 10.7170728980426
1.21694870751499 2.73931393167430 7.51172540003137
3.52374840186889 4.90573037004114 11.6306147260926
4.47222209320498 4.84581583893719 9.27821260854923
2.35262761264630 3.35567699610578 9.68981273565497
3.00745149308745 2.43078963128019 12.8137883361386
0.435037763900530 1.57568939338236 12.2746221360228
1.52294262146940 5.79997688405677 1.33796960901391
3.93584029581897 6.84977160480449 3.58463982684469
0.879272939007103 8.27149526725866 0.699010946848550
3.89504701789429 9.24310338355386 4.77739243274355
4.24121729826255 8.94793683350120 2.01386185981713
1.94398492339626 8.41921678065957 3.09054620555551
3.20725076707291 6.69280463275358 6.16619457026403
0.401667516516749 6.29137664750565 6.09527103425205
1.99077835802806 5.39993886189969 8.00516840028861
2.90622232708747 7.25058500962451 10.8248811782120
1.38277134907295 7.92174409823466 7.66072966905864
3.49629256244189 0.241163277826883 11.3301848908917
4.40246104103452 9.30859709362278 8.79354499012286
1.74438475563942 9.60752350104388 9.57165910255702
2.79542229040062 6.99882049324902 13.3108211858340
0.306784004362902 6.31716446554230 13.0421200980352
6.16697210364368 0.784252289223619 1.36436131847621
8.32859075723720 2.27795573000345 3.30064694410637
6.12478516663747 3.30513559573359 0.455930150120880
9.37300598114753 4.62464960227706 4.92156086519721
0.259057052723796 3.92695799237268 2.59017512902624
7.59857316430341 4.76977945445007 2.06176994610248
7.23646406419477 2.11370810481529 5.69096924651576
4.73753616987342 1.65921052594491 6.19937485042943
6.57444932304611 0.889603749437857 8.20551522817398
8.13277736543357 2.48133427621215 10.7349488461034
6.17152826508603 3.48444984953389 7.64218654918378
8.81958215705890 4.81734338922193 11.6758997270657
9.91309235345476 4.65498704221625 9.02674050130107
7.27134251626432 4.73612024894648 9.59107569601228
8.07482180565960 1.56061226999506 13.3827263327220
5.50631670536522 1.23470134860812 12.8350903147572
5.41657674050134 5.81690173647461 0.958411438096512
8.49326066245994 7.07025787705775 4.11083238348702
6.32321091419212 8.28271412042832 0.408256643014481
8.32266464651154 9.86158993496195 4.81532204335642
9.13985621020083 9.01021848194060 2.47303699522102
6.56463330537124 8.60752066424414 3.08562089203389
7.96051871088032 6.05284237353471 6.45175857160648
5.45738031976417 5.64230336660359 5.27231684387387
5.76294477615536 6.22872751339563 7.80855441371463
8.26421144830462 7.29229700971107 11.2690049319838
6.20413021672618 8.05474067818443 5.85571708662047
8.88627784195007 9.90214893187263 11.5322809167414
9.27231124910437 8.73471191415539 9.21973329285544
6.79067193228296 9.08546138982918 10.2570697045167
7.71310597278509 6.23635811965102 13.6002644974755
5.18282574616999 6.62152725216396 12.4480893939942
6.60914978659498 8.43682017730573 7.93673247461314
5.36015184153683 8.34716284918268 6.04815453572449
8.56377686208478 2.94440490440399 0.919492375662449
0.279552170638434 4.21749636505146 4.58305270109827
3.57680748833843 1.55877354439231 9.16501407147772
2.79473846210510 6.65255173086625 10.0625553938190
0.546308462145115 1.51407338949824 2.21719145669221
1.82365322784442 0.510834803623375 4.411635451960397E-002
6.52679103849001 4.00243073216509 12.0507826492612
9.03951507629115 5.04468729228021 9.01876792080077
==================================================
Total energy (eV)
--------------------------------------------------
-777.821203687763
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.777859824682984 1.82277381951205 1.38987311706453
8.120804092362446E-002 -2.31992986834147 -0.369541733391512
-1.24531053222154 -4.288792345489317E-003 -1.47672171785865
-0.919758072949740 -0.761692104777774 0.709945201328022
0.514445465116205 -0.730721915277961 -0.895258247130413
1.87418912738215 -1.08344475447772 -2.05260716023703
-0.721972813539663 1.12739097112571 1.52738004708784
1.52844898787294 0.929005178809002 0.741252712525229
-0.914397067708781 -2.01723343162530 -2.81687349717744
2.16647484193946 1.68315267895223 -1.14586277699780
-1.74078058174243 0.718820087383660 -1.94919180431810
2.10823444716970 -0.249139685081861 1.22941597468474
0.784221319085244 -0.163033004797129 -0.365968295615340
1.48409035631846 -0.103105934706803 8.937733172263482E-002
0.285991539147611 -0.361824134303352 6.886979023211476E-002
0.425927495919117 -5.597570945172837E-002 1.44515803690137
-8.621952832052679E-002 -0.330585264948253 -0.666338449022521
1.10477669373625 -1.75146307461256 2.11985351579296
-1.71052631405506 0.166246115262007 0.323178572840555
1.32773269588108 1.03339378627409 -0.571659789005953
-0.454508452982059 1.00741443800048 0.939671699166734
-0.373785183205186 1.10489429611257 0.676015442953028
-1.36863091964747 -0.596745452428806 -0.425627840150503
1.05306308542704 0.622130454262609 3.15454851374984
0.984908204415149 -1.87994364983980 -1.75434692203197
0.256738839821488 0.463267416460845 0.546005861514473
-1.38511215955180 0.721151033043538 1.09627889051032
-0.712679111573651 0.343049780170748 2.31937674226181
-0.157226334838658 -0.124450267706384 -0.227712401244270
0.143690933736243 -2.13734570578778 -0.776899584574970
-1.09217635420713 -1.31364151079136 1.48290349624598
8.545599648799636E-002 0.184742011233558 -0.507428574030986
1.65472717312760 -2.96782403009492 -0.571497668741043
7.681551236881176E-002 1.29226381031081 -1.02565010100547
1.54794780371155 -0.510195564896878 1.06197796364636
-0.751336545019948 -0.988144328681396 -0.173400911750042
1.87329671251911 -0.635072251866575 -1.97233344313177
-0.503884990541890 -5.298069633499872E-002 -1.43968475561594
0.114333520583291 0.399753017019518 0.320755725117345
-2.59030854804388 7.818899407989740E-003 -1.78596704685723
-0.986426405121379 -0.975231706578206 1.68040491174028
-1.10402096522404 -1.438511938126878E-002 1.66103247477663
0.595495777057871 0.605268154240463 -0.552864336286934
-0.724861240640587 -1.57682738453208 -4.213226826680657E-002
1.03226254572201 -0.794620043292883 0.139046423968502
-0.788688237609786 0.414772638565573 -0.157141569520315
0.189438882690046 -0.160087397159049 -2.470723474762722E-002
-0.248234375470280 0.134475677908112 -0.586641284971411
0.429082101110768 -1.71499511866107 0.685140203728745
-0.684093563740772 -0.310749246492396 0.889855992636076
-0.307340790352427 2.19075133575830 1.81728498790141
-7.731121077956105E-002 1.03532982255151 -0.690474972492498
0.273752741777089 -6.982603696001040E-002 1.509563438676527E-002
-1.06308377821279 -0.472664768142696 0.944087141282201
-1.93126774773367 0.242828672938419 0.422766644944294
1.53072264957357 0.506384691077536 -0.546364354543133
-3.013952002275328E-002 -1.68207994395618 0.453449526132050
2.566072168464636E-002 0.510015203695147 -1.16928735048726
3.999864172760788E-002 1.03550841333978 1.03902131071155
0.659224968230033 0.959821556634157 -1.03416504685713
0.307957989930533 -0.960808261739306 0.886597241323022
-0.693610156478970 -0.222556017043664 -0.135382744433454
-0.409664968449897 0.294123090921362 1.58641458912856
1.10708907355299 0.424819872046491 0.903956615436063
1.07599144228802 1.86234230288218 -1.04293493125132
-2.463555538941492E-002 2.19862898013811 -2.40137367201449
-9.031123335869704E-002 -0.697695379764605 0.632877007721569
0.771313287759240 -1.03923128586513 -1.35951503268380
-2.07892813823207 -1.59865166810348 0.645203577135859
0.607742920068413 -0.312044463933405 1.53535373619378
0.298085978309439 8.292447944506923E-002 0.738158686962742
1.95315559994057 -8.054247934473768E-002 1.66845394078197
0.270412968758325 4.39567126945630 -3.02285461832331
0.142082667870092 -0.923908638227238 0.410890675560756
-0.368303274131529 -0.774690276653813 -0.478781246885096
-0.124275291556166 0.541413257319508 0.360742872760769
0.435808301013459 -0.283817762258210 0.263653626091667
-1.18568314365781 0.918971781177068 -1.31590905515646
-1.40087696529153 0.393340072723219 0.120481305592034
-0.458847687946889 0.458154725915578 0.269160857623270
0.417317502856537 -0.402390739045887 0.385259738570769
-0.661344009697036 2.04942005752146 -1.07395146992569
-0.147133275859807 -0.174528508907340 -0.771934922210747
7.668948741601810E-002 -1.14374125546648 -1.34636556603029
1.41194043298866 7.296393805479223E-002 -0.848078154143296
1.48675544086207 -0.322894506410843 0.415722040197182
-2.23180798420784 0.236369563849227 0.589981037656547
0.566345982546578 -0.237238241051224 0.664449039874710
1.01063027579746 -0.462398108963618 0.161893702596944
2.725108473156233E-002 0.887386405834451 -0.723158084321096
3.71942807525870 -1.36532757703225 -0.465647139296877
0.295126495003151 -1.57350791378065 -0.149436067426841
0.512776672112706 0.242869718777765 -0.209199005932960
-0.907901397752306 0.116535831488774 -6.266582550959764E-002
-2.27013075932518 0.783250732565766 0.608661853221232
0.818062393898464 1.01070152927038 0.701490945354088
0.439053746016214 -1.34932281315547 -0.890084455602704
-3.49188772911895 1.54917690174932 0.319320125128739
0.650107251608832 -0.260669420439031 0.449352175226441
-0.651928227904684 -0.664378230324221 0.104888320071637
-0.533019169825252 0.340681239837581 -0.404700683744900
7.282488015008211E-002 0.308459768680758 -0.273553494748539
-1.59697239690023 2.48115047570581 0.897106740067463
0.299609338390291 0.614154784810058 -0.288731655893647
5.058473890164912E-002 -1.988117698239222E-002 -0.928367659822204
-0.328265463997907 0.265094737876542 -0.333776114497249
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-19.3346158234905 -5.06524796367577 -4.19254915435731
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-18.4142405029233 -6.86399467636472 6.37030392516769
**************************************************
Configuration num. 160
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.131451090079000
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.96012024841993 0.380055491741717 -0.189026662673170
-4.311581049491325E-013 9.82018444900410 0.104501546608759
-3.914348441732586E-014 8.627172568171228E-014 13.9905164071848
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.59735631831318 1.79805425510818 13.4693973766530
3.69391926973043 0.981508036521863 5.26861520349774
1.44539734418458 3.97917912277769 1.56387667796975
3.84513389771245 3.37025478830940 3.47435995843861
0.947806452817034 1.37661531220822 6.69206896235908
4.20430761945410 1.55377987188289 11.9107912529372
1.40359737493252 3.93977793737810 8.51982936104032
3.81610356559835 3.89783260296705 10.3789843124959
1.43253746989339 6.79385556021726 0.185109458323922
3.89021744850025 5.91257396235563 4.91189879373452
0.776787153385766 8.96276934558907 2.14594781787493
3.52001640602698 8.39640102456911 3.43272484699620
1.70921583365682 6.58329751761724 6.92030810031851
3.63337767785933 6.42118053968249 12.0247314660583
0.602898377091548 8.90819155573262 8.60453380290624
3.26930561221847 0.320558146608400 9.59158427145738
6.47341463555907 1.75780271835296 4.195528997208303E-003
8.54832700172236 1.50423578673045 4.69683241504302
6.04094978710243 4.39212493375528 1.64920639972921
8.68643864753247 3.48975607802289 2.26312180782288
6.26247034381075 1.96536684423872 6.92087293342306
8.78980032994637 1.61878602007104 11.9671129406829
5.96763464769995 4.75737761868458 8.55667020030339
7.73909657086590 3.99049373306332 10.8751746276779
6.11540368933532 6.69212450843349 13.8344527549560
8.99985824041413 6.06815653731418 5.26959662364707
5.86739774554034 9.03802806551456 1.71332502106833
8.15411729561265 8.59529067628588 3.63831114603535
6.41945601689621 6.48113106939861 6.33143972315687
8.78788715379324 6.16896278222301 12.3963837633516
6.04449530235545 9.29348665024003 8.77040935921905
8.36236062285934 8.70632700770550 10.5132356813043
1.14195001116377 0.726218166166826 2.00000527194726
3.73965844878872 1.90348707688925 3.89306791910315
1.06893710918989 3.12385601941751 0.300335062924054
3.29789764150917 4.33372458880013 4.71045554365753
5.21082503122747 4.01444205601698 2.88590018373822
2.81885701392904 3.52628024926053 2.25735689732736
2.31176890655677 0.840531059185405 6.07315869818255
1.840896797967211E-003 1.65475775355817 5.34329341698768
7.647283250402355E-002 0.316426619334121 7.58792732266380
4.62816796822154 2.57245254375575 10.7183906022853
1.24354679696609 2.62490017706395 7.64684825963474
3.60187993906778 4.89445759946980 11.6092355235360
4.54876172394941 4.80594799226233 9.28466582087658
2.35281083907353 3.44248752483109 9.72678081375872
3.04745609119252 2.36364923442530 12.8101142144460
0.397933750247673 1.48800726686777 12.3877441817286
1.58676035609082 5.52852202086191 1.35865829716167
3.74815624559533 6.81254441905977 3.62434456906074
0.971436599074559 8.29453066432078 0.714400598230859
4.00007478332657 9.33295687307254 4.71515615823647
4.26262570647717 8.85414136962228 2.12208286823647
1.91039401014115 8.44625463205883 3.17557244903922
3.04484345385394 6.67320242473376 6.15929934445883
0.452094968312050 6.30030926771224 6.02692982543653
1.88743252257002 5.47547733388225 8.13424247380111
2.93796687044634 7.41165868324580 10.8388641630847
1.41934201965232 7.88416498987062 7.77781016366804
3.57966716570642 0.216986035677479 11.1921423982778
4.37098625511070 9.23930338260979 8.87869884601932
1.79109887005340 9.50956308702016 9.49684880937662
2.80020822244368 6.93061389187330 13.3788789133772
0.306366623685530 6.34000125186027 13.0970202302681
6.24942617984085 0.844883141690426 1.32898539508087
8.15355837959220 2.25005038471680 3.26696092403037
6.24320834835728 3.24398480804139 0.397433729818285
9.26416982951312 4.50901410826466 4.86546961191487
0.204530255923194 3.68558093913664 2.68712690623775
7.57173135844326 4.62409936675895 2.15625707423057
7.27238675407813 1.99083683618704 5.66430299980427
4.79464339369951 1.55205163248730 6.34173979604684
6.62363783794156 0.973823976676399 8.07349567621528
8.15291639872808 2.45619595165035 10.7380869531190
6.10427799634655 3.51361531326702 7.47749723030354
8.94013909633990 4.63836429294476 11.7217135139256
1.351294878740245E-002 4.13550707502565 9.28103837027493
7.39693162158447 4.71445859654004 9.44677637848420
7.98525680511459 1.63033852604801 13.4424686528777
5.43587100143527 1.28397826393288 12.8675965331932
5.40725037270561 5.77767728239197 1.01769454229906
8.47770191585908 7.09378515053819 4.07415877607986
6.29333231814724 8.28303667280738 0.371628146641566
8.24268166858518 9.80730847410372 4.62254618441242
9.31013489303747 8.91743260505452 2.47285471729854
6.64105424213868 8.60129848904555 3.05773954234245
7.96442895802392 5.89227451931437 6.52323094859591
5.49836103559529 5.65704676777579 5.22005488239788
5.84589246839988 6.16213334020363 7.77191993308354
8.33451237011395 7.27374150986044 11.2648491773974
6.15796250553408 8.01710111286371 5.77919591019122
8.78494418421155 9.85421868392375 11.5612206735752
9.34539036436462 8.59234122997700 9.20979631087869
6.79630084192563 9.09492093299487 10.1545579872172
7.62528079279096 6.01937430951055 13.5602531282658
5.22731794053124 6.61242386119304 12.4925034099841
6.59775507985054 8.36475753229334 7.76484952553179
5.32824165010396 8.54301982466158 5.59114593728459
9.01368399671177 2.65658072316540 1.12610676954716
1.214925133533222E-002 4.01077234447569 4.28324534818835
3.26238433211951 1.62051179257908 8.96269688809042
2.69211552247378 7.01656932333483 10.0283066526276
0.468519234830226 1.25595064057778 2.65603535187221
2.08964263147009 0.413000137959447 13.7364894540728
6.38565278401575 4.12937029578052 11.5501760514427
9.21209243665690 4.82919642134694 8.54522070976657
==================================================
Total energy (eV)
--------------------------------------------------
-777.344581580150
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.17910410012015 -0.515437678652513 -1.56217976994850
1.32344090711791 0.568867687329028 9.297446932461079E-002
-8.408594098932887E-002 -0.622589669862539 2.33585192988702
-1.02511271460238 3.90143861940128 -0.713336691113567
-1.69250893519308 0.233079223752654 -0.147181872594150
-1.93323074777378 0.217996116191500 1.23791023553860
0.167213287616596 1.38135741734384 2.10066986858714
-2.80101335280223 0.202228595326657 -0.942919800006569
-1.03001951146857 -0.939613014527748 0.632485107181533
0.350338658342488 -2.34381401308737 2.08391189203299
0.979391254606369 5.680462402301110E-002 0.680552312133279
-1.87619311886549 0.273191066241818 0.410239129842124
-1.31976823602686 -1.14789107097598 3.15671369322138
-0.373673380838731 2.60802935094550 0.395811949390311
-1.544287576193887E-002 1.41815375180504 1.46286320992671
-0.812337055702529 -1.25175332756585 -0.657532392102846
0.378700775285140 -1.93451252336835 0.134147142743023
-3.89799192827191 3.54903802271647 -0.118473503677521
1.81948928000308 0.182145791592794 -3.67016811430343
-0.733699133914505 -2.94721526646317 -7.004270187922507E-002
-0.308139733263146 2.18390395508515 -1.42074179670779
0.169463490516806 -2.85775597060775 0.759505280960883
1.82595461936897 -1.05043667360216 -0.866446175717057
-1.99198419537705 0.957682464953967 -0.278286726101088
0.776824714433168 0.275997348723445 8.727708880318874E-002
1.34111724645269 -0.285856461816352 -0.331229263040340
-0.583518958070633 2.60825609969075 0.394505283350159
0.574601914756263 -0.450316501767918 -2.53499679286588
-1.09382891175416 0.426797459442367 -1.66276010097966
0.907603888262240 0.437579683024510 -0.426602875724126
-0.681498624526900 1.12146787927669 -1.79614691086205
-0.472729554704462 0.441708084209970 0.897251744083652
-2.85677688975088 2.75814062200286 1.81215531967750
7.588701885446943E-002 -3.48203773414723 2.04192272758248
7.186806522052928E-002 -1.05965821001616 -1.18201759331951
0.591521857137572 1.46565331122255 -2.766795230937170E-002
-1.36282635672619 -1.59821626972455 2.33272035481176
-0.440046676609232 -0.341106601909279 -0.839783981667791
0.611358011990362 -0.340619014641820 -0.423589408467953
1.84725201080994 -0.315793920958993 1.19561875786552
-0.191210002005815 0.326724966786518 -0.940225301100884
1.00987173110380 -0.286437477583412 0.100604525907417
0.196757679209916 -0.198048998947975 -2.15117943676289
-0.687943011269881 -0.692688012776073 0.803812985084736
0.484439386073460 -0.281593382464293 0.136068473183206
1.90292489085384 0.501977086086978 1.08964501274881
-0.233756834303389 -0.560106096395027 -0.601383369526688
0.391775034508795 0.917895995568434 0.367743057855830
-0.528354115647862 3.84901926329493 -1.76190398518056
0.400418293015345 0.198211232470481 -0.448650602442452
0.752604653537330 -1.78712409583562 -1.01430601634891
0.112994341364412 -0.879935086143352 0.294487502770903
1.82662342043416 0.761494584994677 -1.93570052487396
0.736634486699884 -0.417046777764409 1.04555659679952
3.53784732254088 -0.467182684184002 -2.97100985499217
-1.66732657473499 -0.366285400542625 -1.53603934052491
7.096733397018980E-002 -1.36759307940633 -1.22526451367002
1.64129699953681 -0.426453693098423 3.05474272150346
0.776796996886287 -0.849237014512895 -1.63221829227276
0.731127247278589 1.02608231401281 0.699080088526431
2.02862239216700 -0.145368787496135 -0.244691477985712
-0.132734991749618 0.655340327338509 0.992581471252583
1.36825442067205 -0.600609933372236 -0.720604868936543
-1.42906716186817 -0.985918141007988 1.743712742545318E-002
-0.599006712743868 -1.84662707396707 0.453987803824176
1.29481605918913 0.555947032810864 0.293959446392551
-1.34058354680184 3.81655690437440 2.15712342945846
1.22207809080054 0.710810479925626 -1.71203413327702
2.03822294538230 1.20385224506391 0.467720249620566
-0.298335316773574 0.956494508384788 0.152525804472854
1.12299336975686 -0.123752445472024 0.156194094866894
-1.30852524674560 -0.813941238689817 -1.13047647258838
-0.174808389225719 -2.11708588493808 1.98630854814124
-3.829763267420462E-002 -1.02059426366562 -1.680958567376372E-002
-0.147765082281665 5.448853074323354E-002 0.532255074379792
0.417583632619000 2.27639485217126 1.16419340715956
-2.00472280341446 0.542028168063923 -0.367376143992154
-1.43037507804780 0.181198345899838 -0.796096216525223
0.950523014722061 -4.613523269448619E-002 -1.98426111842644
0.300101855482000 -0.761179608920492 -0.394528747780682
0.702268819151682 -0.235885519338667 -7.148913415765928E-002
0.349334086754781 -1.45069264500311 1.61569426378075
-0.160781579001680 -2.04923498114261 -0.947717475660308
0.754423123561448 -1.36512747796318 1.53384160555975
-2.14170796885133 -0.263767305208982 0.904368454619526
0.309323898201255 -0.363173889140966 -0.381171599436494
-0.892933640817729 1.51587309137050 -1.13999136535821
-0.402322503283543 3.061634097029238E-002 0.503757465337356
-0.334596503361002 0.320518117768818 1.05736109833102
-3.272226241737178E-002 -0.831134849818639 0.321590087920162
0.843292976791112 -2.877377952295441E-002 0.376305076497806
0.174360811872644 0.516487329084144 0.142904803569805
-0.511048846924574 0.111124515388633 0.274926040832833
0.694207728887415 -0.608453071999325 0.895642480757530
-0.344561767520339 1.02579841304697 -0.252642527348437
-0.674423192334714 0.643804389540604 -0.627278962760884
-0.314584098945338 0.308397293077824 0.588577857216728
0.549037914364718 -0.757943333012671 6.737664014377666E-002
-0.613628936330037 0.181713055995457 -0.631334639446329
-1.26905967499640 0.250060888175118 1.45335908388121
0.109538179769702 9.160078217350495E-002 -7.373687018957518E-002
-0.358900714628697 -1.05186019905773 -1.91692678668859
2.14907297883568 -1.47330511675071 -2.11208550255607
-0.388323353212716 0.517520608381594 0.671341136871971
0.812172108147799 -0.106383143656036 0.153514968552109
0.318317439757081 -0.203414530725552 0.641359200494173
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-16.9997965594949 7.45931154283445 6.61965027428799
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.46623294117506 -0.209179665532012 8.93390420204622
**************************************************
Configuration num. 161
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.131451090079000
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.96743638783748 0.331446616479872 -0.202575526448201
-4.239548516739475E-013 9.81119597132445 9.574340696148916E-002
-3.924323387400180E-014 8.248062671381847E-014 14.0046166767153
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.65244620673830 1.77495177444564 13.5145541678291
3.79079965943909 0.982416826503703 5.24795505890164
1.44642771859776 3.99823030369316 1.63026367369019
3.78176441554539 3.42780476631489 3.42995740209170
0.893678125152529 1.29827126473491 6.66232335179275
4.15975433811582 1.53699140071425 11.8884392201352
1.32864286917571 3.85830538673353 8.65939421005190
3.78065401210797 3.90533083732544 10.3977757353237
1.42787512215318 6.64317621953152 0.136756009686233
3.85373613356455 5.80954644228574 4.89775173019819
0.824028306363818 8.91483082389189 2.14791870864416
3.51354685613712 8.38293414177133 3.44317059155763
1.70024725734875 6.48930944388850 6.92829071124571
3.70442717626503 6.54621887604267 11.9920989276162
0.563125519663198 8.92051354023312 8.70842713139558
3.26387225494743 0.278208853683077 9.49884089339203
6.52707029884253 1.77670911139118 -1.337582657363095E-002
8.50713422358534 1.54215256358370 4.65964328193090
6.11076680322907 4.39921749376657 1.56925289325219
8.67776757733319 3.29639535914433 2.28943195649630
6.21973366505980 1.97704917388211 6.86088233400524
8.90436088522186 1.51264624052697 12.0042676296833
6.03401165753603 4.62716244128503 8.48888727269056
7.77559914032386 4.06472424700114 10.8739232320177
6.16589112108913 6.56332284519837 13.7686032036090
8.96267597408925 5.99330676679374 5.24811242526967
5.90155873399395 9.06334289419247 1.70422669612749
8.19477132932718 8.50395199048616 3.58739891278634
6.38785151684364 6.47692253797836 6.36748865923199
8.75551307143868 6.19997420925447 12.3179639802001
6.07999389893035 9.29707930169714 8.68223138064467
8.31578764632103 8.67921746957841 10.4925816764401
1.11213036864139 0.762086319343676 1.95796217189242
3.77786940203766 1.85929016530844 3.93392247522986
1.12586497850438 3.09462942851892 0.403669934622327
3.39714078482959 4.26117093775760 4.74696442905170
5.26378865843604 3.82764691891150 2.89131032595197
2.81110011590569 3.42441668153094 2.18775121680069
2.42199312444781 0.969079977669910 6.14361426876837
3.335599091941922E-002 1.60170010419231 5.37928000632622
4.218033460964855E-002 0.363217506403517 7.71864396870924
4.64270994089661 2.50947162601252 10.6728803886204
1.24841882206294 2.68667412711792 7.57052219302558
3.59096317578364 4.90233848519394 11.7136330439190
4.69298409358180 4.75458363318394 9.29246533312216
2.36978742808103 3.43773035626852 9.80856706892821
3.00638790640393 2.30708779024342 12.8174672678728
0.449743439491480 1.61905300009150 12.4057220260306
1.58250931702693 5.51225563414529 1.26564681132157
3.61610243767608 6.73168986670545 3.61713082126543
1.14874883313698 8.16533323258045 0.758966655302260
4.05539209039744 9.27088210223723 4.71781076443335
4.34217722350139 8.87186312206828 2.14527096210015
1.84791295759546 8.34554475026310 3.21491649579846
3.07648866704417 6.52760860837529 6.06176867296401
0.523659266070057 6.29981397562749 5.88465595699437
1.78555633791006 5.35967765205073 8.08101750792205
2.99096315426461 7.39954226952789 10.8313656735180
1.46714537814396 7.87100403585658 7.80728411795820
3.68097609807009 0.214040105511773 11.1516846981903
4.45081221919610 9.18791450355043 8.86741807526557
1.74674090829469 9.54243395092784 9.56884655137191
2.87998181997571 6.83851535884571 13.4060543521557
0.262116010773744 6.30468162506960 13.1204465788378
6.30588559420136 0.772451160106393 1.30510473234928
8.09854329917294 2.23808164256147 3.31826161582943
6.20193008621693 3.30455411499663 0.462964674321678
9.21342301754557 4.48014375594036 4.69775356996718
0.335799142420129 3.56374075711340 2.73778020263135
7.65776112869470 4.65034010096365 2.17014305490864
7.35996676064465 1.94120854942866 5.75034430341971
4.74080036130463 1.50660099740618 6.38296620992910
6.69328781617784 0.847682531536470 7.96954667669020
8.17084908995736 2.38697761336477 10.7635804307518
6.06524797458961 3.39866519350501 7.47275471290610
8.95631562372381 4.63312388898925 11.8837615950946
9.90975049969956 4.52579579370271 9.11593037636782
7.42312091261460 4.58151800894090 9.30940191601154
7.98252049026248 1.55354542355891 13.3171271148714
5.46331085586460 1.29021266988928 12.8418071951262
5.45485244219103 5.78420462662209 1.04446139389396
8.46803398034366 7.07445909656489 4.17339225696020
6.14619908100191 8.11502096293585 0.368768692111439
8.35178980421798 9.73426415940804 4.61816030024147
9.28713522784474 8.77534595719515 2.44033830192643
6.72509693939275 8.41511979880574 2.97795389856961
7.90848919028109 5.94781381999310 6.51205483477291
5.43102530437734 5.79119975434650 5.27527598189273
5.83692089436679 6.11119207131448 7.82945666378954
8.30362352306326 7.25875703992040 11.2459745838090
6.21773586786854 8.01634708398531 5.81144974238430
8.68548754470825 9.84162094758126 11.5427867868433
9.37380829673200 8.49954051990939 9.22035973516453
6.72380105817211 9.02041505499369 10.1084653688562
7.56645301887469 5.93177318398617 13.4066136735748
5.29845475463240 6.70967063221277 12.3637129742280
6.37112926568558 8.20109542221398 7.78834495908520
5.35784410475687 8.07048919467358 5.42383655743184
8.67156121111541 2.75151218988198 0.918937081438725
7.032079427758912E-002 4.18499753897267 4.27680229712478
3.24630562471374 1.52604696883143 8.66299702184652
2.72939200861909 6.88418136368439 10.0313702751827
0.765775534626385 1.53525251835658 2.50954653762533
2.26912373640824 0.482664514101607 8.719754640930193E-002
6.56594231399198 4.22318125910039 11.6181163659340
8.99032383042319 4.54321890145219 8.68687764835435
==================================================
Total energy (eV)
--------------------------------------------------
-777.315434178887
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.248940942567837 -7.239562504161806E-002 0.823310615995713
-1.90820480822916 -1.66381276095092 0.400619777259468
-3.968786068498745E-002 -1.07428713521295 0.264603010695353
1.86842304409239 -2.10420971324864 4.483175478354767E-002
2.59722090118339 1.77334129303231 2.56153393572089
0.683605030165380 0.777182248233658 1.91954382436894
0.351253317002032 0.973283463954202 -1.43223965162129
1.44713827209770 1.05004547214955 0.514200109508582
1.49622590639458 2.48253554455969 -0.326647417812625
1.44935469413878 -3.013358082255818E-002 0.388009184287309
-1.35791432451344 0.811817715788581 0.293376500144259
-1.55602847542597 -0.965762157635352 -0.360641297009567
0.219895556186182 0.917488274327594 1.63794992406540
-0.132665058686337 -1.67464046672661 1.87157079530895
2.95800545553964 -8.113430009523109E-003 -2.43576435153981
1.09534629725698 -0.484757942453070 6.947822666346333E-002
-1.24898800605848 -1.36907011305187 -0.415018437580850
-1.12085178777854 -1.83947018198223 3.02811768826068
0.350194014311168 0.943373380282733 3.88779798044192
0.246461084839045 3.47991875412290 -1.76880515955239
0.614994953422285 -3.06262133823006 0.235983940087174
-1.81854614838110 0.741896997410032 -2.41292497378427
-5.752292634777726E-002 1.52579363250004 -0.718555087682352
1.04131582586336 -3.44704599292416 -0.658742131843201
-2.76990530066240 3.16508517052347 0.580568089585758
2.23124878268090 0.927881351889862 0.854144403733943
8.330615784046604E-002 -2.34289371429106 -0.404059803340405
0.292401066046302 1.16491732294171 -0.209306648494149
-0.934980228656438 1.24023724593675 -0.256283970456539
2.01303151180608 -1.02082649312864 1.76987473566612
-1.27571849364085 -0.886890579416594 -1.14654967678036
-1.43280049036187 0.995579734250835 -0.229287050584871
-1.28309474591639 -1.223513364759325E-002 0.618694787161470
2.590145128899690E-002 1.18424108097806 -1.02825050954055
-0.356883733574965 -2.03746825667718 -2.75342185876523
-0.799290822386400 0.518700780665361 -0.132674960726549
0.148922119831851 0.473071503537391 -0.674242518579792
0.540961011472775 0.338219214397977 8.013878719627716E-002
-1.47317160528616 -0.909215701702765 -0.359019768151122
-1.21165432095485 1.899685157684343E-002 -1.57328925914284
5.245292123847647E-002 5.867667757172036E-002 -1.36633694485015
-0.382235417180561 1.67412505999231 0.148915449407515
-0.602670134123445 -0.870167881663498 -1.28609147057313
-0.100991909180567 -0.275658954415481 -1.16426339391697
-2.45613740735360 -1.49215316313758 2.47535251962168
-0.120665008161260 0.128321648799018 0.288663687903052
1.40425211280371 5.164442806349273E-002 -1.62046419966173
0.742157785704830 -0.390153081340176 0.548891152126819
-0.374665315081984 1.43830688116486 0.504293885444176
0.850259525573504 0.814698685954993 -0.837664124125891
-0.282269673752270 -0.685412662189681 -0.597062094953053
-0.471009245652599 -0.333019496181366 0.311968159958644
-0.422849342940368 0.337370802704161 -0.225982862250565
2.39110060024489 0.515909195812228 1.56969826693491
-1.02950562151598 0.787827251549693 1.92857038594914
-2.62044577380354 -1.11569893460719 -1.01171136622047
0.545172681845803 -1.30146932556641 -4.276792856251948E-002
-6.167505447368819E-002 -0.381938209933185 -0.993234378276014
-0.362745431953262 -0.476527853020904 -0.887572997573756
-0.827462335397261 -0.258974814453809 -1.15014686189085
-0.544359875851108 0.553036736722004 0.111239775770779
0.201254211024536 0.376351830973691 1.39763159234791
-0.132658701075997 -0.352350047306415 -0.527694430894751
-1.74622357023261 -0.370618502399187 -0.696471260391212
0.432993096578861 1.26410959697318 -0.806387392888213
0.179836768465874 0.277408301293283 -1.15319244043972
0.117795030854619 -2.19033079449866 -2.11053657255322
1.02895517501175 0.838512673375732 -0.463186507836120
-2.15643544598271 -0.523972308297704 0.711653310912309
7.203884603865598E-002 -1.16789661004324 -7.915025599821164E-002
0.609718281802729 0.568957324142072 -0.787828765770441
1.82229963951645 0.379453992620241 0.248559608835166
-0.351750482312587 1.23366208557289 -0.147970511203698
0.100458413645336 1.93768022881819 0.903956817327749
-0.154986193600967 1.63461763424355 0.313649710149919
-0.162515104058371 0.801642585405281 -1.74640111555324
-2.82477163971186 4.741990521416054E-002 0.541114187759371
0.766820752329955 -0.176582658814148 1.61025762525874
-0.192873407975711 0.497384512603047 1.34267752326528
-4.131688134439821E-002 0.179946202507163 0.410451807651752
0.440141996121047 -0.662811025504165 -0.927850947585591
0.180027216539318 -1.70043529959270 0.660568135479942
0.629824739837083 0.231552671592880 8.225766045448474E-002
0.408232002765752 0.561082744444875 0.456868358525773
1.19979802201534 0.732216292834291 -1.41736074385340
-1.10504841059608 0.775547972646845 -1.13807423773255
1.28001624432086 -0.156177415625193 -1.15822407179360
-0.138498206545709 -1.59577528169084 -0.744323595045887
0.353402011343122 -0.332095270759140 -0.140612362293776
-0.262137308638130 -9.491287103534217E-002 -0.624818396421499
2.16790165022739 -7.779096524223056E-002 0.943244036927775
1.15874918808836 -1.49638979422352 -0.304468623470074
-2.53923132751558 -0.540389684282371 1.98399241165620
2.49529904052796 -0.655226326305701 1.50955866333474
1.06633056887279 0.527384114694731 0.425288377244885
-4.440883122004929E-002 3.797110373755988E-002 0.373201402445630
0.434905862664743 0.389236961974520 0.498904938541024
-1.34344279467725 0.728023612079491 -0.795267803283587
0.347002574324184 -0.156732480687370 0.535664227111886
-1.29782119264141 -0.478148446890574 0.850379302331111
7.921078724777070E-002 -0.430975044416956 0.772604166571506
0.248865232352027 0.420892086035256 0.290205154243671
0.565762952685679 -1.64052320602839 -0.575631831423307
-0.995523462973145 0.884510598425695 -0.575779514641604
-0.885771427672080 0.179543807569551 0.283234945204459
1.43941417085843 -5.993811358089757E-003 0.521605271168522
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-9.40785380956727 -6.55269352388859 16.2968653715970
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.16181470282878 -6.94671076666363 15.9506683896915
**************************************************
Configuration num. 162
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.131451090079000
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.97351147001115 0.279340671989123 -0.212044415948863
-4.178095031460228E-013 9.81101236835544 8.375073052511682E-002
-4.015454643378935E-014 8.701385800668950E-014 14.0004095327781
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.67404314461186 1.77943343386951 13.4275547821613
3.76846405874869 0.908915694044213 5.22950067443728
1.42706407490315 3.90730481195668 1.58826300314518
3.89465346730958 3.38659808803031 3.43348126968659
0.894617570927198 1.41930149480309 6.63693636087262
4.14450987584261 1.50151037072017 11.9197306162120
1.29647634216587 3.87113591429841 8.68165429805416
3.80671940902804 3.94959921643090 10.4730923444913
1.43769757523644 6.75077019594513 7.403170780786140E-002
3.89497075078486 5.78549054571772 4.97600476571533
0.799149110690733 8.85080806937181 2.17260402874350
3.50038125201452 8.28953670560346 3.32623127087145
1.73751684975076 6.46065770678758 7.00608729809176
3.73567918555592 6.47866664703200 11.9775031947932
0.658717948982210 8.93376289049618 8.65254269206487
3.28844131043196 0.188415816775529 9.52706789162520
6.49585995711692 1.72291657476039 -3.950622040444743E-002
8.46594070235779 1.48125121622723 4.67205009475531
6.14596637864513 4.35768449018059 1.63405722459276
8.72396517197474 3.33019065404768 2.17405547588125
6.25811022944813 1.85924724777484 6.76667237261203
8.89064870069039 1.46264719858207 11.9171650371709
6.02374342785463 4.58471238153047 8.49107849398228
7.69819293105929 3.98590522425422 10.8949196249395
6.14278600976154 6.56839911538429 13.7200131002270
9.10990723821348 5.91842442025379 5.21651184901729
5.83109795398476 8.94334615717765 1.64777175063379
8.20077504623093 8.47013289420855 3.50169538798865
6.37419523814268 6.53923412234345 6.36750427835206
8.76690186434911 6.18357732927927 12.2761440284738
6.13204517742675 9.26738859863330 8.60624337972095
8.24620077560080 8.71138615660615 10.5356627061397
0.996139990645295 0.625103902052747 1.92092763758366
3.88198115837453 1.87863227436512 3.97903060054291
1.20532818389885 3.04264380801111 0.282087544903189
3.30676498523361 4.34715923165119 4.66567713615905
5.31717584280477 3.70290442251655 2.82479607496810
2.81807298927143 3.34586977688241 2.18312348143301
2.42139710182814 1.03728615665890 6.15951177490111
9.93457405020182 1.89672184254883 5.07555070782541
0.144802714128845 0.365739726575261 7.63340087262987
4.62419489015142 2.58023776911209 10.6998633210775
1.09526359630626 2.71203855632098 7.56430269172180
3.49392013740329 4.94793128121141 11.6925357133199
4.59936645596901 4.67214998379408 9.34185240218044
2.42431938587524 3.49069017226447 9.83293345537389
2.97814258933996 2.41117055438550 12.6150586310434
0.426735235337219 1.54472392224536 12.5027055242732
1.46302652500944 5.61946944169258 1.37829276694773
3.76197054847152 6.68149720899665 3.66407329831120
1.22310992164651 8.20600795285834 0.722834506469299
4.08219007909109 9.23662081387660 4.71998201330193
4.28700904777829 9.01321125086189 2.08802261848559
1.93326081040732 8.34062348422137 3.31946705057086
3.14147298616614 6.51840529305190 6.20634295525592
0.569200063918039 6.19349936918143 5.82273025782513
1.82666146635722 5.23004812383738 8.00640979323395
2.96345743253581 7.32931829168773 10.8187172072444
1.53594235990114 7.85156414387968 7.79482086378119
3.62607986435764 0.216629804183478 11.1480555738313
4.47432900336002 9.26877776256287 8.72921844436625
1.77854021653593 9.50106391690393 9.81472460285316
2.89754561038534 6.76597924344872 13.3382106075275
0.157890743744013 6.29437640325365 13.0937949782916
6.34142094717399 0.819763099608182 1.28217753760898
8.09492611831215 2.21146090842172 3.26669482932365
6.14501211851152 3.23687408793704 0.452330527998512
9.19070948595514 4.50408958868452 4.55142521670595
0.333071351116806 3.42247032155346 2.77935761009381
7.62661342610041 4.54796691928984 2.10503602891487
7.48129756313692 2.03307897651034 5.77030254413171
4.81180696187111 1.35368622752332 6.30373601301292
6.75445495311480 0.827124067815522 7.94877032272090
8.26189735140482 2.44605596203792 10.7734820301454
6.08171384696921 3.38429856703177 7.41557650605163
8.92164734683121 4.70811201289979 11.7078272060137
9.79358118610376 4.50248180182597 9.19736940152318
7.39356782043768 4.62597549879295 9.39711341567835
8.03965607413035 1.48560771238452 13.3378044225015
5.35995161287634 1.25221745671201 12.9255315763588
5.42826744561307 5.62934367691320 0.902712075612358
8.49215989084430 7.01657485805663 4.15737158111826
6.10651063040562 7.99642066093954 0.447271902765288
8.54481981741876 9.67898772480728 4.56635388743079
9.24697055165022 8.74702948292829 2.31212716630073
6.74562294864790 8.26704609421827 2.90394650006672
7.93578658412267 6.00564449675066 6.37856081188894
5.47845321229649 5.78179798059071 5.18041742436326
5.92295052769151 6.05964361872921 7.81995202736903
8.21476348498823 7.28155557521794 11.2118891562256
6.24006822473759 8.08968494685006 5.92196639209580
8.81354982898454 9.75188604496666 11.6028445375279
9.29739278064105 8.44263229311985 9.20774428779853
6.78132502204078 9.03054511378511 10.0737272299320
7.64464677303484 6.04559315770786 13.4342807994697
5.35924300463473 6.71765945449265 12.2337397260763
6.55221089712572 7.99467292899364 8.02334470149717
5.51641987750014 8.35189382436583 5.21950351695439
8.69763084313814 2.65627440559490 0.839014423610422
9.92442811635657 4.04616174786604 4.23609884371212
3.35659870206484 1.51943649591572 8.87348023853375
2.33275719628791 6.84482921819144 10.3315678247866
1.20441601313262 1.27067490155883 2.69601298173748
2.10594944485643 0.426602549960546 13.8440758468829
6.35770439266761 3.92226432002109 11.5708170203803
9.02630734111622 4.62685169344260 8.61529299357578
==================================================
Total energy (eV)
--------------------------------------------------
-777.544716291621
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.79443407044136 -0.503094743544587 -0.583064536883423
-1.74265596541577 -0.992785804954349 0.295406523060921
0.524810371693396 2.09882297158933 1.02885753279640
-2.24526425520982 -0.236955961929115 -0.439945675745292
0.705878721028661 2.418347662596899E-002 -0.489172833314949
0.533860752105471 2.37501058584562 -1.03047701495140
-0.868785632393234 -0.268375190448954 1.81128236781265
-0.712140862107784 -1.20904291332360 0.507929843534946
-0.258839327187354 -2.31363197252097 0.322243733692647
0.417778732658326 1.49494599244894 0.856776414476206
0.649360048977045 -0.732993366393780 0.363353441997930
1.98214163380512 -0.186605627963703 2.69866126119101
-0.799616263995704 -9.186992353746656E-002 -1.71835499609732
-3.117053043479773E-002 1.09803391689619 0.376350846134085
-0.620646689652065 -0.512094031505932 2.26442773850061
1.36546528879839 0.957230369624342 -5.311057596295935E-002
1.09704111096426 0.235443999307180 1.531999726351424E-002
-0.453392625049017 -0.620694126134883 -2.24420538474107
-1.37676445510712 -0.660088600886286 -2.12389822873093
-0.803543706588688 -1.71013231290771 0.481923222933518
0.144393793272381 1.08881497590975 2.58993109038020
-0.691897188033585 1.33501249165994 1.21501928049619
-1.15378409006399 0.743076772361356 0.552542040817537
0.102646644863306 -1.02671425367583 -0.408625231001272
-0.851084155123123 -0.486206607816823 -0.447425428216126
-2.30548341014772 2.71471684674873 -0.252733449322025
2.52370698112203 3.36838596107994 1.67941290005379
1.38776498049743 -1.03799060894233 1.84775720536201
0.766652009951678 -0.603067760077512 -1.85887215520600
-1.63303875342122 0.917704692075230 -0.625118375477745
-1.10694527978209 -1.56016309120339 0.203813887744791
2.24597612661542 -0.859916046213540 -1.61231817596198
0.367821079017140 2.38608012966952 1.70962891697035
-0.248930241108953 0.208004622803289 -0.618238779714016
-0.749804992067836 1.03412395228527 0.428302511102151
4.747597684010240E-002 -1.92659913288955 -1.01368643022998
-8.695204677816684E-002 0.590104725593225 1.14352531711398
0.883339524255923 0.576909223617585 0.800198963581395
-1.00963485156584 -0.562681679288498 -0.811832485094940
2.87903641512700 0.584968825801075 1.55348479070319
0.256397439327085 -0.955893196554222 -0.144788862166065
0.656648321825287 -1.17796747616036 1.73858791578605
-1.860573039285536E-002 0.917707804113188 -1.933486402960748E-002
0.157486186173001 -1.71499873925608 -1.712872676052494E-002
2.62925635388014 1.06678253630811 -2.00312402459553
-3.12281252894748 -0.120795897611656 -1.42263384656777
-0.341409150900077 -0.894523653079652 0.426717780164680
-1.14944360428148 -0.288321856636832 -1.59644623807673
-0.324360185010006 -1.36947363448144 -1.09474214781024
-6.402541767277284E-002 2.49850070940429 -2.14263777282323
-0.458513264250220 0.264954929019008 0.530687454168437
-0.826847000068445 -1.65152470300968 -1.50173676501375
-0.997535257749849 -0.811548067853424 0.334139247142766
-2.82115393919297 0.911907553519681 -1.12694738930122
7.780548787422849E-002 0.103604150841049 9.524351534522045E-002
2.06722693772807 0.575430308181203 1.99073335340330
0.157495406665392 5.694930396707635E-002 0.140423131942522
2.18334678151455 1.23036974334367 0.877438340675057
-0.619900810871852 0.200411430028308 1.631661010839286E-002
0.644047447067283 -0.655430220005684 8.509723813253693E-002
0.333290132347779 -0.437865617963598 0.322520814234653
-2.90320003511679 -1.17160874715465 -2.36624756975303
-0.874493968645228 0.307915220088704 1.09676739348901
4.06542832682764 1.59193203512532 1.90663950722879
-0.862793241884213 -3.98343777210717 1.18938032847985
0.811246434497213 0.602918418310877 -0.707050593739545
0.395780221919203 -0.648995731080381 -0.984878803535646
-2.81368583509546 4.413208817419622E-002 1.30132819635631
-6.614494666983159E-002 0.573117954048694 -1.55787339535042
2.28385680172358 0.957739047114270 0.829985425493811
-1.02826959828361 3.631356454048364E-002 0.229369468783889
2.15589318667463 0.490152147499269 0.801945331468450
-0.170780525491449 0.743052971842183 -0.646149845074927
-0.126367613860631 -0.526426662854617 0.106423154570091
-0.170530618555007 -0.760585515452003 -0.201081814465504
-0.649666439672411 -0.630333073700203 -0.739802603450630
2.46070000735439 -0.576180994348890 -0.680012275136069
-0.976696194710767 -0.509868999451725 0.444770029815252
-1.68994200807116 0.692481844527571 -0.124446255821823
8.626289062738847E-002 -0.617360260238013 -0.425143679470446
0.515009410619505 0.304574627869432 -0.444367382853626
0.468959587746805 0.190674241444696 -0.343780436249099
0.311222032219042 0.284342485520517 -1.88324080195666
-1.10566793397634 -0.281853263236540 -1.575507848525983E-002
0.995453888216145 -0.101092571589644 -1.04360432049353
-2.40519590881761 1.60277257647348 -1.40329311439862
0.681254076540466 -0.424766825873872 -0.185228848584963
1.29823583108817 -0.698051528464545 1.30822405836062
-0.653629734159489 -0.308455948252921 0.178261086300969
0.201842859951923 -1.79359779726792 0.981613876430185
-1.21080531907552 1.26678070877757 -1.41370829715701
0.400678836875361 -1.04997195510433 -0.747202943592371
1.32863805758231 1.90742255751591 -0.290226176554179
-1.14720323449784 1.10578631314929 0.581464984711241
-0.905484285318372 0.347254474794079 0.850870104036065
-0.573378299370501 -4.414060736051183E-002 1.29158678454665
0.103094263584284 0.837079536711990 0.109118352626134
1.30360556564981 -0.491053938445752 1.60292960082219
0.357948124585213 0.514201868304044 0.719454492508630
2.61727163539384 -1.14461136039854 -0.819543969482645
-0.437166474979256 -0.312930202253021 0.192119700088634
-1.36038755067621 -1.09949919513298 -1.23569144375393
-0.564191522724764 -1.61285834214515 -1.66536894548392
0.151046084966788 0.474290894104828 0.250857942104619
0.712008759301995 0.344915435010557 0.110783336081762
-0.151155010644190 7.630383135887010E-002 -0.100722051002146
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-3.47928814528006 4.50559539020747 -3.80047115356619
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.51646156076248 9.50929196559403 13.5481345102538
**************************************************
Configuration num. 163
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.131451090079000
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.97442217263344 0.236892821040654 -0.200222886311340
-4.179987788867948E-013 9.81705521856076 5.973221834737340E-002
-4.032229948389203E-014 8.039801875647131E-014 13.9955695792820
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.73533164657606 1.78158719020506 13.4088023940998
3.73597268935606 0.868852193380576 5.20151725551470
1.41448843339725 3.97500411995881 1.60611328426230
3.91387586214728 3.35059140420740 3.49363238340513
0.933231702258801 1.51326914601556 6.61616532542338
4.13038977564920 1.54755564614735 11.9134139198343
1.27224041902274 3.91483608315154 8.68202417825558
3.75290141943896 3.90916108729773 10.4759592475118
1.43072435400557 6.71958314208576 0.113861075119779
3.88100406711983 5.83649328934432 4.94327859302322
0.868372510896795 8.82915071105493 2.15304623859679
3.52799652660701 8.27952918202083 3.40285272009230
1.70688284154225 6.43756809109474 7.00912762366651
3.72953365423813 6.48002565074995 12.0229368925107
0.689749769069401 8.89693876236984 8.63179698560704
3.26050600749353 0.156230870873346 9.53632877324761
6.50828075358040 1.71896768184497 -4.243166437800218E-002
8.46388513155689 1.41559197286017 4.59568239273856
6.16870233309281 4.30205022299014 1.55483263214204
8.76462035234961 3.29645760718901 2.14268904888141
6.25356401074455 1.84181297144153 6.83898629570849
8.78421617290303 1.38128585407998 11.8828696670514
5.97293636497101 4.56997289636532 8.49451895923453
7.59796126469768 3.91231705942695 10.9084630757147
6.08660944674236 6.56544603437781 13.7755641359318
9.10387826527801 5.97011273250372 5.18852549453248
5.83190917193290 9.02234751064594 1.63660271328514
8.19975664519462 8.39148618269012 3.45726759460659
6.41717285294516 6.53289016389283 6.25350081276474
8.78583081516447 6.20945023025384 12.2395956005432
6.08413286855033 9.24953490417099 8.58669786552882
8.30457655764668 8.67293800407099 10.3690406657127
0.957646523822576 0.589217097393571 1.96908050358936
3.91409318034993 1.82961253612681 3.92437063426660
1.25433483402512 3.12358139560896 0.281572987738390
3.26040848226459 4.38132326386430 4.64017816673020
5.29683526917352 3.73061976568711 2.82003272938104
2.84705252937533 3.54066255263972 2.32140686213989
2.35627402451864 1.05593607226703 5.94161066564555
8.708656829601032E-003 1.71525404370540 5.27010084630326
0.196364106319856 0.178651827796393 7.44139134302435
4.74450837794255 2.52195077825522 10.7614997456844
1.06703647472874 2.78060898526410 7.56959553972853
3.42406331615542 4.84635899197585 11.7157553565338
4.63046907062927 4.72053469033520 9.44301272998115
2.29947096616137 3.36628680897916 9.72931656167200
2.91433703853577 2.40562714407879 12.4877125600863
0.365544415886453 1.39905704630146 12.5610560051463
1.19870766138134 5.57522436061784 1.35578523125919
3.86241730105417 6.73363502188707 3.55385689081436
1.21202990212078 8.26244465066425 0.641675703449067
3.94104909499742 9.15076197628672 4.72175405145341
4.21065838779299 9.05608083464402 2.08377598546546
1.92106924803017 8.40786684027788 3.31224595785696
3.22271682830547 6.42866256781301 6.29673531427425
0.653204835088369 6.21594650255941 5.84038123506503
1.97961104041125 5.18838045563118 7.97046712613227
2.97204775156610 7.30619608384036 10.7689590457025
1.41188709691544 7.84781198646085 7.80107107489575
3.74843010625964 0.139606495264157 11.1280876969089
4.40599908012460 9.20100706702292 8.72564525508555
1.68067527526355 9.37617328949795 9.74245111946316
2.85748097066276 6.72494997332938 13.3819303847151
0.236418719999280 6.32818262185975 13.0892844019555
6.33794620706906 0.586829015371039 1.24223012986126
8.21901306330957 2.19190498273524 3.23243832699669
6.09722920829576 3.19138775497727 0.331219415348093
9.10096131379348 4.52805096249534 4.46717136945620
0.315395639925613 3.40368284723103 2.74070627749993
7.73138913310731 4.57702145562513 2.19781938447280
7.46945089602149 2.10302518479823 5.74401015211053
4.83221334111917 1.29448546497747 6.38835688975481
6.78877945445898 0.799088310176519 7.88026508750439
8.33547037141463 2.46131530403368 10.7915022234433
6.14449442027957 3.36130030482665 7.41753373008913
8.83828616331908 4.62531626659797 11.6502940284590
9.85227163909062 4.54491418175830 9.13129375634844
7.23163334885224 4.57947279710580 9.44595161574271
7.91904093592283 1.56056538836189 13.2142057480961
5.25139286760295 1.08174762389375 12.9736542493099
5.39133095828122 5.60797082055583 0.900768214389149
8.55700688415689 7.02735894380114 4.13100706185545
6.16694554013609 8.08022105651029 0.371852624878093
8.63449925792249 9.64652540111541 4.53934474644591
9.32912297238741 8.69607637318473 2.27293568421344
6.64107460648644 8.32875688223491 2.85912289836622
7.99530863924705 6.04817941360390 6.33272357901853
5.57521597824819 5.63871851506340 5.17315736892135
5.97901717564744 6.04752237789693 7.75596024653642
8.14309062881573 7.22155154370496 11.0966644049530
6.21726154943648 8.16566371010351 5.92463623938322
8.86578209850992 9.67351010514836 11.5315891931301
9.37704752941993 8.60480538049319 9.21891351635043
6.74143634998327 9.05964309421954 10.0657720190631
7.66204358968082 6.15575976490551 13.5056775642489
5.29672725885240 6.80935045865397 12.3444127060101
6.91503359749489 8.12947330334690 7.96477933741035
5.35171027557176 8.58223903405404 5.68747320792310
8.82779037136058 2.86221676361387 0.779610222361330
9.95115531759895 4.12438999094293 4.08457539628738
3.04359008580275 1.47674119819594 8.90515771130368
1.93927099931040 6.96009500197779 10.7491404891724
1.22544382138135 1.15904640570810 2.72695416154948
2.33053739165133 0.522338931833435 5.547782479524518E-002
6.37558975741020 4.29213424579461 11.7168445775357
9.24066359762357 5.06073644950877 8.56154388725990
==================================================
Total energy (eV)
--------------------------------------------------
-776.943199197111
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.33114880832719 -0.550322449158549 0.433513877347237
1.05856910903794 0.200377537325971 1.32621005840448
1.34438635756616 -0.360187953490891 1.72103116352834
-1.64790746202417 1.68358500684651 -0.588282223362304
-1.67900382598404 -2.62252698071937 -0.593816457616558
1.70724499964901 -2.21514695416881 -0.937710571240132
0.328389367191094 0.350070625890932 -0.960847386988678
-0.940955873801001 -2.72528624358844 -1.01250431393896
-0.983700220084447 -0.263309741104302 0.964423342914851
2.55002955961926 -0.117984709046627 0.481151382763479
-0.130556043981425 -0.504611878569414 -0.679673904802049
-3.735123392928278E-002 1.90628896642124 -1.60135733240026
2.07548847585477 0.865498705296838 0.161814571380991
-1.42638170405907 -0.780680190882394 -0.794056727546109
-2.62732727188472 3.12488583174865 -0.495000934923443
-1.03361522567093 -0.234606572759440 1.31656619734397
-2.33955387425480 -4.43419206650125 -0.494864165060115
1.22762970788387 1.90996370573089 2.38278975235503
0.449798732507672 0.250312913898923 1.27358921544508
-1.25306785735700 -0.431336768294595 1.24904650290898
1.95362300941161 2.35523642399576 -1.34216060973784
2.89317845256062 0.501976396063820 0.986269382839400
-1.33449172671286 1.52534116154746 -1.24197468793375
-0.106582970268739 0.788930798357612 -0.320093291039197
1.55573232971564 2.04439947870896 -0.528492689531804
1.11717573799558 -0.398511307867207 -0.841050643304061
-2.06530981970303 -3.75155787418321 0.409847573071028
0.548554895566042 2.38739334548485 -0.668710516553118
-0.331825610027597 6.191816771036630E-002 0.653247798896528
-1.86248575196541 -1.17647778757900 0.224809465110476
0.857035329251721 -1.14782456581706 -0.159364865778878
-1.59663209980771 -0.207142838229079 2.21686805717636
0.258970939103089 2.64076365631664 0.376064791445835
0.149772456813426 -0.919690856176266 0.417910100118967
0.261599969466819 -0.791234206937821 -0.875198779865761
0.880698887760832 -1.10966583234238 -0.180498225200692
1.49680631287727 0.576113847064122 -0.355856699505079
-1.72599361447279 0.425369629902764 -1.77680406332479
-0.966065561178523 3.472225630559023E-002 0.742681487194652
-1.295641075519476E-002 -0.147862383167436 0.696845983883409
1.23400548374844 2.02078208156241 -0.241690144271193
-1.06379612869067 2.02932457628318 -0.365621625940318
-0.142675012841274 -0.614427134205738 -0.931047121546172
0.469124836275297 1.54791539327613 0.933457677596237
0.931822986588071 0.185621733792141 -1.67907356330168
2.73661991233563 0.175924420069303 2.66203815855587
-0.448701985573225 8.978978967078508E-002 4.871810943218181E-002
0.856824226189585 0.449217371999320 0.236029709044384
0.869826265162417 0.693124277049802 -0.671878111557157
7.087941829055684E-002 -0.809006626951163 0.754319130208321
0.123870271448168 -1.04772392727562 0.783551077373157
0.494198123633019 0.456668595286945 1.04465045530358
0.561905674626116 -1.16770802938675 0.643784814365141
-0.355166088057572 -0.492156465259649 -8.384528420247662E-003
-0.512672578615449 1.10764698321677 -0.719550710159419
-1.59989239609947 -0.531514461380742 -0.458473896437655
-0.722135716015663 0.181774513769259 0.398751115837206
-2.27271878674939 -1.78894629841629 0.726948611312801
2.20116261413416 -4.85652183702583 -2.89018403840142
-0.355926523273002 1.04941124631047 -0.204840713706567
1.56275809712461 -0.249118370472944 -0.650598558748918
2.60404237113722 1.39267914127309 0.857594081288624
0.325625908670518 -0.180993688256450 0.387124655374610
2.388514292496167E-002 0.300419137020897 -0.936359804922048
2.05398117584200 6.21561836102160 -1.89654290254978
-0.411163370414520 0.109492917512894 -1.88425894561170
0.310084276770325 1.43239141584226 1.09665144238277
1.30988158318432 -0.165987363901775 0.833093685592938
1.59687846603907 0.884518393684046 -0.826327671466236
-2.35037813906093 -0.237109221855702 -1.64571448848436
-0.718661803801560 -1.53580566185352 -0.831198931391862
-1.52104141560223 -0.787721466275671 -2.04111118677941
-0.316424693326167 -1.65583958474366 2.02089517519279
-1.35668863317602 -0.764178386643643 -1.01273629018396
-1.05906244682877 0.311275242137115 0.748220922307511
0.662470153811023 3.09989219589952 1.20068661369417
-1.07698719038408 0.840198084242945 6.603095149015970E-003
1.55042986932154 -0.826801828650484 1.44444163604964
-1.25217668471174 0.134622176100113 1.08491909287131
1.46448145292371 1.10727528249276 1.11646543869823
0.728777938206363 -0.739127799916160 0.139102395188597
-0.130540600953154 -3.895973692317192E-002 -0.567104048300826
-0.608796051776510 -0.383897887166075 -0.258598123620021
-1.72636097332480 -1.63833519584394 -0.918686821408404
-1.79546683300238 -1.07880592081718 0.470347986252628
1.89894801569105 0.299495652055589 1.62103844019506
-0.384802366255683 0.290535500316774 0.804912069843196
-1.69838655260716 0.402975065137195 -5.799970837783076E-002
-0.550166991766675 -0.468317471435049 -0.129047054508119
1.28302916622310 -1.13639724207543 0.751841153264344
0.205645160674418 -0.985988299846124 -0.150894892453854
-0.573697020170018 -0.955766367126769 -0.967029167324456
-0.383728529115816 -0.706389160375540 -0.997195210693495
0.480925651445509 0.700883492467287 0.602829856673697
-0.130868224123561 -0.144174048974863 -0.773380194163138
-0.914039478464438 -0.894693616899552 -0.132619019807059
-1.09508900750192 0.832982950969638 0.392854299026940
0.252462390649845 -0.711157226219111 -0.222007491279608
-0.198912575125205 -0.466611314990157 -0.473096978289427
-1.02936894730245 0.683334874730840 0.675971765744916
0.269205500442584 -0.348220296331576 5.153578186600317E-002
3.58023077361495 1.24097291044593 6.817198398826262E-002
-0.264776954258148 -0.490678074687707 -0.533853681184085
-0.337561158151217 1.13126110506063 -0.446453642737488
0.463048607264983 -0.854868710138986 -0.124123182347006
-6.542784947055308E-002 -0.354111916218280 0.445155801337695
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-40.8974428353611 0.329646722574236 -1.04604393335317
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.27097880906159 2.38245795135557 6.62182589713826
**************************************************
Configuration num. 164
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.131451090079000
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.96574121578901 0.195927990523638 -0.173826974393945
-4.047946564639953E-013 9.82868312508221 2.596541234150896E-002
-4.016697834008651E-014 8.306430696549295E-014 13.9994799388000
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.70327320843999 1.76723161860445 13.3943951514150
3.76188329176534 0.892071981345361 5.24930903434258
1.43058069430223 3.99483377083777 1.64596579025114
3.92041208655610 3.31900767867722 3.41150884618399
0.919711057878744 1.43664181307457 6.59355156269780
4.18599036889106 1.51189147793661 11.9477394469647
1.24827743182670 3.95844011701726 8.76014799929847
3.70829247868175 3.77584064398094 10.4127357997096
1.35248118454386 6.62675907708480 0.152895183359659
3.99852429040808 5.72002808678821 4.93141552247235
0.882252919055223 8.83529382172348 2.04254270935354
3.49963238380343 8.29936320292767 3.38241453265443
1.76993987007064 6.37797031928900 6.91534082562376
3.68088002364404 6.41832533230091 12.0058540913564
0.690024309609536 8.93763214429946 8.50541366446983
3.28143591457912 0.105397262848863 9.55500666090198
6.43742348801988 1.65343150567922 -4.920135462692821E-002
8.58817499374484 1.47889958651505 4.67207858519088
6.24430526641943 4.34206451484246 1.55427132537135
8.64848607251547 3.23408699729524 2.16135080321426
6.31962403366867 1.87999599063074 6.88453469163484
8.82774290501214 1.26253869677706 11.9535992638251
5.96328683278719 4.59274008309810 8.55709800868740
7.56473310843390 3.82239470875823 11.0368760637253
6.09494991012264 6.69612616124521 13.7694795720490
9.12591635421672 5.95951172784227 5.16871452319193
5.80470846786307 9.02342819781266 1.62004667007785
8.21766103913047 8.50379388448890 3.46705802012888
6.41769832538080 6.52760466374823 6.23292873095352
8.71262686160795 6.20004200064740 12.2951149222882
6.10057718878311 9.16841602223793 8.59767032924103
8.24781301389942 8.51263278642103 10.3561884693570
0.938377237433903 0.629525910524463 1.90393747407519
3.99048407383459 1.79883154962845 3.87824546978568
1.37982369670032 3.14531173226237 0.233377023500257
3.32494076525128 4.23508491441435 4.67407100986001
5.31397696834033 3.74190974044067 2.79379381170028
2.75000633531825 3.72826870684500 2.41186335852574
2.26219386690871 0.966272261336209 5.95477202418274
1.559617881763590E-002 1.75282276594254 5.38285789290725
0.284797513642371 0.117231972755758 7.36441209110406
4.73754494958579 2.60060616341055 10.7501603225296
1.16430741090082 2.80584921170108 7.50303374811674
3.40803263639130 4.89371348424504 11.6662245590558
4.63775839644492 4.79058675403208 9.43890970754005
2.32920602657999 3.19724337216071 9.77783985143590
2.90298639776391 2.33541186720454 12.4496328788966
0.223853008148260 1.44068528701988 12.7156198836675
1.20566153329928 5.52893999016847 1.32724252968413
3.93980662783056 6.77064541716008 3.65288449457406
1.10590055288076 8.11365197331221 0.633835491299033
3.87449761237791 9.07670760302955 4.85621323033028
4.29621010258831 8.97381292407157 2.17945033238794
1.90072643495228 8.29330026156745 3.12734034007814
3.20298285010612 6.40056765857224 6.19291758143417
0.595052784201497 6.22516300439405 5.82970629500314
2.04673635863218 5.19415578715412 7.99296518154393
2.96861992328475 7.27858924844020 10.7662499251213
1.34581477837717 7.71480461945303 7.71141810124436
3.79730179843988 0.306107263392184 11.1032512706232
4.49594302789306 9.07627991623407 8.80315548884245
1.73494520313093 9.45017501504603 9.68761279844587
2.77346936516864 6.73509701597354 13.4351075444543
0.198962157142523 6.36936006281148 13.0252352706855
6.37112401443839 0.688716485913293 1.21529828869380
8.21994061583462 2.11992872278850 3.26432910776041
6.10397410521489 3.24360984839493 0.348273244699601
9.09365673927171 4.45518363679907 4.46723296997595
0.318147752204036 3.34983919613472 2.66887592196385
7.67332048818112 4.53314929701788 2.21951922780355
7.32823220736599 1.91423865263768 5.60037159196520
4.79645783129432 1.37177513838340 6.36051318944035
6.82152539884292 0.754252480776673 8.02997425654543
8.20709088964255 2.28871744983543 10.8963548621307
6.21837167829858 3.34850563115843 7.51085342618462
8.80670104116635 4.72183054694764 11.7610830485467
9.83275487712380 4.70141586582113 9.24852443004154
7.31349169856859 4.44271940196732 9.53998685523289
7.98254639037095 1.51469885410532 13.3314326807427
5.33779311665210 1.07355760542900 12.9703012562094
5.47861812141381 5.66533884929602 0.948387675893747
8.54854143311001 7.05232280731151 4.15831635793424
6.16688292146108 8.14789086433147 0.377434462707064
8.56050754138167 9.64247254275176 4.55533565106915
9.26324754217495 8.70168425257517 2.27872751339242
6.60741211797103 8.44947671004562 3.03188593687078
7.94423246781434 6.02846600462524 6.30414562497027
5.53168414090012 5.62360192439935 5.23832947524977
5.99922821267156 5.92471116034022 7.70617407623150
8.16609080911785 7.06819689133060 11.0228309541854
6.27653623250265 8.09132413181106 5.86528481540493
8.74841781420723 9.58266765397876 11.4298293208702
9.39790669211192 8.65568478754637 9.11775584553473
6.80198162817219 9.19921623506990 10.0434333466355
7.59465656984637 6.27449853842297 13.4715816085169
5.24378573132097 6.77571077386763 12.3925614962024
6.55502958465684 8.03519246429559 7.83711845022930
5.56748970458259 8.37769623965033 5.25879053130249
8.61050549451923 2.75781670355049 0.773696563083960
8.641765099236527E-002 3.99217425294745 4.37285901112089
3.32483701981132 1.37724473854080 8.70532490451789
2.29550739318045 7.85856123057220 11.0007148478950
0.903813015894346 1.37935405885572 2.56327911082865
2.31322981854529 0.550741177610671 13.9246424593632
6.31653159034817 3.92012426838005 11.7952092441156
8.91389429770812 4.75344412355437 8.85456017465188
==================================================
Total energy (eV)
--------------------------------------------------
-777.486652238284
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.08481190130036 0.808041371805224 0.344942930090652
-1.33964473016852 -1.03182532189789 -6.644767612581096E-002
-1.16346145136303 -2.12551539333295 -1.63625880769170
-0.854517976440011 1.24161254143562 0.726868058397630
0.779033154704887 0.755110812124171 3.93568746205388
1.78915700413186 3.03349488675587 -0.658961816096158
0.389157424267489 -0.615432584073034 -2.25717586055818
0.258162049082725 3.43817127494679 0.500760262468620
-0.502429785374516 -0.516896555705939 -1.95765434439082
-2.37739763803057 0.624991675932143 -6.493795292779997E-002
-3.26346550324259 1.22718747236632 0.348110821687230
9.758495614427821E-004 -0.362198735335181 2.53994121507840
0.335548321574305 0.197093706994198 1.48498191617084
-1.93056904057084 1.30861531387014 1.10534130300042
1.30464502909519 -1.62053258299058 0.981496283250156
1.73760419844259 0.918129956502783 -1.29932226105777
2.80655836647816 1.34614944312315 7.671153424669914E-003
-2.95863161517545 -2.14783177787690 -9.822715832870174E-002
-3.21896370560072 -0.215170458411344 5.720996724974895E-002
1.74399621745713 -0.536998695075415 0.572141364979704
-7.405826217423672E-002 -1.78259992748958 -0.207826060114832
-2.73680502525933 -0.929420648078740 0.357220589877587
1.28363621590260 -0.520041601284355 -1.907168163992864E-002
2.12690099152731 -0.140602890398040 0.204670623764392
-0.938641793061014 -1.60342157829097 0.461770022954180
-2.05445001472396 -0.405293270267662 -0.600216868595653
2.05911149660566 1.08591829952562 3.24409940239214
-0.427143023942565 -1.36521579006954 0.986048680389400
0.504758605821246 -1.34301427198138 1.15175472447857
7.545886617231298E-002 0.482569173624507 1.730182857191204E-002
0.102000709001773 1.20493268082327 -0.208934957179602
1.18406618586932 1.87436338811545 -1.11283154262993
0.372531463811232 0.965821590660936 0.140199987905342
-0.604945244533756 -1.62665285090461 0.771798482589551
0.108411566047059 4.688853190681518E-002 0.889895017191013
1.46814788012905 0.618203835309565 0.210267259267932
0.936821986753732 0.556815075398597 -0.488750674901177
1.54828911744596 -0.731402123353658 -0.607871238366547
3.50177274253208 -0.488664634833011 -1.59321043953005
-0.724530039885423 1.17460440744136 -1.71102917824461
-0.311572021269437 3.17734348690331 -1.33580949435439
0.242978010222882 -1.23778849931424 1.44363104693703
-0.969636347019036 -0.434202948655953 0.550365014548353
0.397655325031339 -2.40948125131130 -1.17224318956538
-1.13668296348801 -1.47668499586648 0.324051858869176
-0.723815745815055 1.33091029725694 -1.345649556524520E-002
-9.404175694086386E-002 -3.280172435817374E-004 8.391435215595849E-002
5.43990317705301 0.679775828255047 0.573576907661455
-0.149807742427861 1.13478900297907 0.163866324715723
-0.302298754080041 -0.659305204718302 -0.118565613780622
-0.131898672625907 1.59537167056335 0.685853850325159
-3.966186120263979E-002 1.31478050614479 -1.19085514183169
-0.513721994188616 0.511391868121515 -1.31240337814281
0.914275770361928 -0.230690550076322 0.996895406656799
0.652607936450700 0.433092881560145 -1.08685744368458
0.628007440298469 -0.688640528202032 -6.252909242391444E-002
-1.06052956518580 -0.904415367949168 0.754358967913492
3.23070293793248 -2.28834683444700 7.917621433806733E-002
1.01560990634514 -0.503579540759642 -0.166840206268252
-1.43468164780122 -3.68126457013146 -1.91012888875397
-1.09053105775093 0.172555521230815 0.102207438336198
7.277668774125064E-002 -0.137169892341893 -0.591426860839849
1.92472661277209 -0.657479900456843 -1.45701779077063
0.273629573329430 0.287283034802854 8.400677629712557E-002
-0.717537457225218 -0.880987367497285 1.73390981725209
9.819426116563727E-002 0.306102319541832 -1.52770149163719
0.568972205406145 -1.36516343171101 -0.342465508543473
2.29954319852731 0.692361229000478 0.859243783602242
-0.849347876984300 0.149725223605410 -0.597573291152648
0.589918852484353 0.727941149114113 -0.252624610423005
-0.383391067307993 3.887701911268136E-002 1.09720645598892
1.55822113753524 0.373829842281605 0.580728668775748
-1.42976315683730 0.786049859084132 -1.61734252401112
-0.802883460767904 1.54188729548970 -1.13658407696098
-0.781880269298465 0.215676748789523 0.388917825612652
-1.37810958400750 -2.58025210011115 -0.744082180035352
0.700937285713609 -0.503484519088457 -0.689453073272158
-0.995608771400145 0.134774281245739 -0.352448849416624
-2.93991572600781 -0.326607624967714 0.605063861766878
-1.27824416220197 5.214573292391615E-002 -0.927941684606970
0.965575935968684 0.546899986959260 -0.695291264475448
-0.238664480463088 1.11145107016313 -1.52581553143484
-0.260427971363756 0.629531938834656 -0.580750968305144
3.162810269024939E-004 1.75334243186725 0.590566855740635
1.20854839706512 -5.935464133633259E-002 -1.31258301169422
0.647023591265555 0.958816710879706 -1.62551170807993
1.56643443181003 -0.409538259424501 4.386681348253061E-002
1.43736548608557 -0.682328431457515 -0.284144032678997
-0.412100036087642 1.56260025016107 -0.229195259993834
0.217813812113949 -6.511924572848592E-002 -5.494074044929834E-002
5.028291572249870E-002 0.189733515120027 -0.178682406843034
1.16416634337831 0.593208147040501 1.45406648792314
-3.53042128249206 -1.42618279944779 2.11876753616692
0.407243395995156 -1.59917829882260 0.765229376582054
0.910485910737388 -0.314482811561195 2.897093961392202E-003
-1.00741024945262 -0.385137470461560 -0.458387596090971
0.272329070943184 3.397664007509782E-002 0.509341007766913
-0.347065714973339 0.100796570258099 -0.103086300860665
0.146686250458866 -9.813465289227382E-003 0.435052095957082
-1.90581784437167 0.297570548757020 0.403734197310220
-0.184581281659673 -0.804701536478846 0.679821124954689
-2.33010337349845 2.01812802521502 0.823649116664087
-3.580296040343001E-002 -1.15192560019054 -0.615186466092384
-5.251556662781923E-002 -0.111068821216788 0.196704182429516
0.225256501563109 -5.095571764137329E-003 0.234258005546546
0.795893912868931 -0.266042701230080 0.439895600108047
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
4.50597212799672 -2.72383345619692 7.61130476877824
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.57803098747545 3.64177821056109 20.6350710459719
**************************************************
Configuration num. 165
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.128700406227647
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.95692849719070 0.162981327075954 -0.140582711701816
-3.877933097806919E-013 9.83072414009431 -8.163545591411074E-003
-3.944727813932307E-014 8.370276966511950E-014 14.0016783900606
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.73538233709696 1.75584426565679 13.4051697006112
3.77125014755068 0.824375288716084 5.27109467888162
1.46736788106171 3.90241679014823 1.62153462815645
3.95851656433106 3.26548208948051 3.47612764398822
0.944334230605033 1.51769835420875 6.64662697931644
4.28057545736571 1.56819546329253 11.9365028605195
1.33910502529502 3.94216922999677 8.76355799240786
3.71238177026857 3.83012523191609 10.4240218048514
1.33491438238773 6.61095558609611 0.149602475821681
3.96496912922635 5.74267559329958 4.87799991074431
0.691505966000277 8.90450701219340 2.00416031600349
3.43626373080078 8.30877405937194 3.46283378621209
1.85570295220610 6.38285385148657 6.96586761458341
3.61057021205280 6.38795796458322 11.9983886929692
0.666531967029731 8.91753045760793 8.49608472719536
3.36670132975034 6.608712505504079E-002 9.58153157841656
6.47204248786682 1.65446785560469 3.553395186927525E-002
8.52866477260955 1.50551041411166 4.71755029599495
6.14739813667368 4.36921956192585 1.53674974913447
8.61621828561118 3.26903777017537 2.32062899530745
6.36605646126533 1.76114743622377 6.90129466502025
8.82338556119781 1.21657711694376 12.0699620138196
6.00118392826031 4.49938440223509 8.51580358010993
7.62410189185026 3.71963125096736 11.0633358286426
6.10025990831477 6.76208443006446 13.8094283105641
9.12166203651263 5.94715828424531 5.19630380920390
5.85739016510106 9.03873803715910 1.77042096163518
8.28048179626368 8.55404635681920 3.54363733945664
6.37858402975581 6.45365114323929 6.26404104521116
8.68272876305261 6.10246622834383 12.2724899660821
6.12116667006615 9.15239956411337 8.65766664240078
8.29820115290391 8.47293810359695 10.3988099660137
0.934726594770431 0.663616247122852 1.83565585696493
4.02750143195065 1.68071383566274 3.89708155536143
1.38039291109173 3.16517453835914 0.238995288352099
3.54834417503832 4.19489997002775 4.76576009939675
5.33618967210608 3.87146346401638 2.75638821275013
2.85641760262825 3.77476782151098 2.35689204971702
2.32659774013334 0.870612629642039 5.98643249893835
9.94163218343476 2.05068280504530 5.29541437611428
0.232858728663748 0.302193703493940 7.39841250317690
4.73361586644855 2.65748638171846 10.8276764760152
1.07007209885450 2.79578304995289 7.57434733989427
3.32976684651126 4.82111010904326 11.6206650354601
4.59307958963504 4.66882377723648 9.32807309644468
2.27646747410907 3.26427938531138 9.89672143630227
2.92595698551692 2.33264023993245 12.5087185888411
0.362851903857247 1.41686721346118 12.6832394066161
1.18491969045441 5.52989485216700 1.38201951959452
3.90371841793943 6.72837029288313 3.63542974795749
1.02208715479791 8.05795826377959 0.713977289066825
3.84071989395562 9.13087854146782 4.74649506651746
4.27828875422884 8.97166361591778 2.10810454907213
1.87596517273928 8.29909135831327 3.07755572833441
3.19618375040408 6.47413717785804 6.11801546789548
0.638813970181186 6.16267308375412 5.82825750970957
1.97153659174364 5.18622595865510 8.04531889593200
3.05020762387818 7.27746139087401 10.7563373019031
1.35564092893588 7.69306622345509 7.66843322741934
3.79223444746781 0.283498027077934 11.0784358140638
4.46932519222655 8.94146155222005 8.73607189882822
1.79250805170101 9.43534769015949 9.62040473859412
2.75975222373684 6.71415423735059 13.3706477310937
0.158455371553779 6.35437959270938 12.9934719475795
6.34369777304192 0.716421785521576 1.31420075583797
8.19821000612534 2.04364425089916 3.23561998510026
6.06539206397308 3.18739751228095 0.360499574198038
9.08013383339660 4.40274842575768 4.65757069196861
0.296180350218216 3.36765017741580 2.59557522980021
7.66575888860958 4.57068648377318 2.21480082107530
7.21501037745359 1.88528665535669 5.56859866093783
4.92254285293258 1.31893301019386 6.30386580421032
6.61191310251736 0.710903767901290 8.08648594833876
8.15490183901052 2.21738673259346 10.9235395387564
6.15327567542374 3.28912254881925 7.53523929153132
8.73443255319495 4.59464876627835 11.7706601995696
9.90082238683483 4.74303268904381 9.27552057432876
7.24564163818328 4.31694431075466 9.58536703873324
7.84080557696188 1.34850269701237 13.3018291774972
5.36349586492739 1.08647248688014 13.0079828163028
5.59756522855865 5.72636373675257 0.973529319072864
8.54119888209873 7.07431457176800 4.14431114286806
6.17823063290274 8.22201832402307 0.441576774956071
8.58949923213773 9.70862244466201 4.68865143748852
9.10116286364329 8.68781155299751 2.15290504034649
6.61216256512913 8.62476920392526 3.13879545452937
7.98077947045027 5.97484902207906 6.29212776326895
5.57412001354019 5.57651233270527 5.18137591022410
5.89171033439191 5.99043007714939 7.74934430887818
8.22873240417306 6.95710003381020 10.9659446344761
6.16955319277615 8.07188093101541 5.89927881189772
8.74203920841435 9.56792075084892 11.5113294705416
9.28014689372182 8.56620162364685 9.14605520742705
6.71874003497641 9.18616287721868 10.1840879443378
7.55769862723991 6.31410164747248 13.4168479544815
5.14731980710832 6.67060381740830 12.4956497134434
6.74228892148161 7.87696500587431 8.17459426401440
6.19924532955861 8.12571559592963 4.90246030653088
8.45507972244809 2.56791843128721 1.02280387490339
2.250523002498756E-002 3.99044293333511 4.53087423035509
3.34231939860900 1.24530900803852 8.71996033482092
2.62519183581971 8.12471869282955 11.1949811794236
0.590607751598042 1.13375720187582 2.59268387670215
2.24649132825240 0.602222897751259 -2.809499950384018E-002
6.31284228064683 3.98133220117857 11.8996980057174
9.01243294349976 4.27157265234092 9.06024064573439
==================================================
Total energy (eV)
--------------------------------------------------
-778.743701421201
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.985350510051707 2.53549017282450 0.738782003813768
0.734133408047872 0.436953603982280 1.00153761351310
-0.892853575590038 1.95456861899703 -0.119577875364969
0.401341654189081 1.02057035863569 -1.47061867119741
1.74176078942598 -0.821413064926796 -7.982465126779217E-002
-0.880885750127160 -1.995432571051660E-002 0.216057960317292
-2.55722648051437 -1.18811688470015 1.705398994973231E-002
0.175691108985733 0.982670084156936 -0.663867533294585
-0.844958530354056 -1.24349149378063 -1.39938057596003
1.45921538266697 0.261663757927618 1.52566603726138
2.02011170489147 -1.44334833415135 0.915527781996119
0.794532275676940 -0.660503944433282 -3.15593704525076
-1.82595735266224 -1.21589201651012 -0.796669037809512
-0.189356914163782 -0.691132177702834 1.20824048018276
0.309808632123354 0.475592544826273 -0.196945361347810
0.316364779375802 -0.402396049052697 -3.35918414926563
-0.494834418351389 -0.102473903343444 0.240364067298362
-0.447342718867483 -0.173015732009723 0.329312185765673
2.12846354878928 -1.18924566423894 -0.990929515403438
1.11458309140445 0.283803057276384 -2.57136600710080
-2.51367684093769 1.42052444037774 0.335488770631010
-0.121068464974956 0.683534152879721 -0.766462836987064
-0.515318954582980 2.54096608714834 1.20535549436367
-3.16915520616702 0.546558621909427 0.421065182986324
-1.25762133353175 -0.593043957190020 -0.245392659747002
-0.446772765788315 0.678066830745712 -0.599328920273392
-0.511530103751783 2.03359411914810 -0.456893411489980
-1.49337088652767 -0.564884379175381 0.642414450888087
1.60502892437981 4.148755831940474E-002 0.743451448433216
0.359850094731811 0.867665356210189 0.315262231746347
-1.27382402596282 -2.58898784141685 1.39267859229308
-2.67229365606606 1.66515575787475 1.20213697894277
4.006687727414601E-002 -0.296462882526611 -0.308318437122365
-0.596039602531831 1.64402692786126 -0.716110757543805
0.194862404565756 -1.54610214350293 -1.13648904626452
-0.643053027618386 -0.953661498926958 -0.263410980774116
-2.79923775023522 -2.02011106979847 3.30690903207634
1.33529730843950 -1.32709923499202 0.913506821931211
-0.726496708269191 1.28703624293913 0.374675295550738
-0.863890397627149 0.174438231598148 -1.42439777970422
-8.594616174509188E-002 -2.33087651676220 2.38655030424186
0.809579866317481 -0.719422884401798 5.890716725091077E-002
0.385802696737715 1.08384401321959 1.07908276181134
0.500404335153007 1.22844534462452 0.679157854700047
-0.344813427709792 -0.699292819084600 -4.655328198334728E-003
0.253804937889265 0.150995797018051 -0.568739030760091
1.59874158189263 -0.618415076855865 -0.811455233377927
-0.896891918983435 -0.333581534022176 -1.14208970404049
0.501814939939927 -0.202257407294470 -0.664816994710336
-0.696186696109169 1.20273339137312 -1.20283336913525
0.127128138375241 1.07921734154883 -0.894184460142671
0.424467722988621 6.805303435423540E-002 0.940310382100055
-1.25023505995833 -0.898802615252491 1.51877177087006
-1.79546923943582 0.888089311196066 -4.208760846867718E-002
0.755246511596130 -5.371739241054896E-002 -0.325814017716628
0.981005695424267 -0.414837625480614 0.403381344817065
1.29463456052858 1.33879619687920 -1.02958190329650
-0.890506131971146 2.18543581342361 1.33264927951883
-0.340663586788658 2.06267270450231 1.16040203406946
0.385272130922637 -0.469650068799676 1.88754713069944
0.137236331226178 0.615426567911399 0.396587873835596
-1.16742950329904 -0.604137977877972 -0.881600542038010
-0.359707362649955 -0.304349664948738 0.308846820850102
0.964452581055171 7.136423303755922E-002 0.582913685368427
-0.323833485427484 -0.698265879007397 1.79726013433452
0.115410565983951 -0.919301065780609 1.48163152505853
0.419825252338794 0.914576550242112 0.479009809333312
0.262632071135579 0.442814450649769 -0.361952607511730
-0.852574908790070 -5.219758755671351E-002 1.01143371327794
-0.584704684242186 0.302082408719995 -0.569851415908399
1.27268427725071 0.230609661204630 0.404259907827508
-1.30896115883308 -0.537144731391999 -0.362594144160372
1.27305940331779 1.53099187167033 -1.05822389616762
0.924807791991827 -0.893743281940999 -5.553283433485610E-002
0.323492416134057 -2.31200386040650 -1.62838447064107
1.24312362072145 -0.293059242604824 0.754304646098870
-0.586932373058116 -1.88866614989721 -1.10457256276327
-4.232978795339764E-003 0.217417429719584 -0.712127682172820
0.459880041158960 0.221908701961348 0.836222122383350
-1.19748199736736 0.126409904909596 -0.929258056728835
-0.664346940031845 1.33422359125240 -0.675378461255263
0.480762585425055 0.381961520221256 -0.535622707944636
0.129756896116002 -0.272803384879753 -0.416345196614979
0.193159215790187 -1.04311206470256 -1.16726690840400
-3.771439281801683E-002 0.565121763205820 0.807596322029978
2.32515642535952 -0.358762473596627 0.941718052773148
-1.70400932122076 0.366174100346423 1.38630749982992
-0.251101029191250 6.867577238600323E-002 -0.184075490000309
0.432418100315025 -1.07038280264503 0.375947221134022
0.106620300540637 0.984549875854127 -0.394736378939604
0.340226221634782 -1.06114523908470 -0.265399650261203
1.24438598819766 -1.28510381176972 0.135395842816586
1.07116556149087 0.272668743145335 -1.39627741525878
1.93826211341324 -1.63528638204880 7.549488026710037E-002
1.43606169208880 -0.472310051656792 -0.263192622342450
-0.168848056137466 7.380851723382828E-002 -0.424214467389290
-0.106233742468105 0.829702138744904 -0.173005601256110
-0.368075591988666 0.369014400913994 0.571973457466072
0.330845430069902 0.456287052879486 0.115787625569074
0.250112007738589 -0.431457837667589 -0.170135821049594
7.512216003520918E-002 0.449211748278456 0.139407861564196
0.853778090091930 -1.93549310744467 -1.27115740211651
-0.316036895765849 1.04576860229956 0.641636843856710
0.726438722101464 -1.47475625527412 0.929017516850192
1.42753313997576 -0.519587942783847 -0.621675688380329
1.51833683944279 1.13084032143557 0.379904319626255
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-15.0708039956278 5.30858392761754 18.5378666753145
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
10.3216157633228 3.26922961282911 -5.42815586477810
**************************************************
Configuration num. 166
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.128700406227647
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.95521560452993 0.145987085330416 -0.131272442398768
-3.836382444936149E-013 9.83199806040684 -5.439235140344494E-002
-3.937269518838697E-014 8.175712148002701E-014 14.0050540123920
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.79056103531246 1.83224567675132 13.4291367421882
3.72240150033634 0.835972286099097 5.20348495479209
1.50137335521811 3.96444215739617 1.62912495697589
3.95750030831696 3.36731785411689 3.49023196059316
0.938812086950328 1.57162206608265 6.59999853472281
4.25224470408136 1.63971380563147 11.9766669890433
1.25550989990605 3.95544878654764 8.77026391462918
3.74128398165362 3.90167598488408 10.4439549811259
1.28604551655661 6.61653808391754 6.807465167676431E-002
3.99204248198730 5.80286043633067 4.91234327732128
0.682793107081584 8.94609384908821 1.96254698278240
3.39256522545229 8.31893371978900 3.31289039653948
1.78954568362879 6.36509444117479 6.99396812473912
3.59194395631330 6.36437870281812 11.9649896497268
0.677028905658038 8.95026140424724 8.44925186902272
3.30876516172497 8.507679123618433E-002 9.52996329446016
6.46669744678720 1.56724605353902 7.929691547129492E-002
8.53744861789074 1.44661208194624 4.77186534731497
6.18211613228181 4.29401230667111 1.57843168594648
8.59367524122046 3.24740255668559 2.31835312257397
6.24782025752685 1.74276075009900 6.85920773689602
8.84836079942844 1.16901306936416 12.0370842995225
6.01688086621495 4.56406307648216 8.46976446137208
7.58613536410366 3.58447852962250 11.0606568343523
6.08406615639174 6.79697108388497 13.8506017040312
9.15619121723693 6.01374833896778 5.21010014093159
5.82270876537891 9.11177271219528 1.83370498692154
8.27695362532355 8.54386123571308 3.61169418082913
6.38314418500800 6.43331704562366 6.30665145089428
8.69560447211424 6.09090772742825 12.2082890666022
6.01620097773630 9.13466825406555 8.61046475104863
8.27502049856816 8.51764619201766 10.4100240265795
0.957372095218165 0.659335241778470 1.83016856387076
4.05511261784115 1.75315807768615 3.86616159330465
1.48910072613376 3.11849267490739 0.299671486457674
3.63055624740258 4.22444275275434 4.81650952071406
5.36063160912554 3.88602045909028 2.90286844180613
2.92367939694787 3.64230619537654 2.33901231708103
2.36483757778297 1.00206457123874 6.06891163783468
1.768018130931742E-002 1.92165619603645 5.29522630900852
0.287800337613736 0.356636003732822 7.52678936571238
4.74581529498047 2.78838062498744 10.9609111605015
1.07174422674629 2.75352055455028 7.61728344742170
3.25785999150756 4.76850940326070 11.7056896808554
4.53668907140441 4.60791192287814 9.19861043933927
2.26264934388174 3.36909151843289 9.95102350109585
2.95474102021417 2.40507863237643 12.4029867292145
0.396800304233002 1.52094277627209 12.7204038284668
1.21936320954166 5.55623511954286 1.39805367997499
3.80817132513335 6.73429494842971 3.53914860291888
0.990631141525948 8.16397608245145 0.573496496196754
3.75734115850252 9.10543631934343 4.69880339052599
4.20464812950586 8.88317930103953 2.04339400121755
1.80007373240338 8.45964303324318 3.01795471110706
3.23570254675634 6.52063952558093 6.18217090702147
0.776598352911149 6.14192737882582 5.72451256417725
2.04654039636686 5.20290819446003 8.08871654138144
3.02247463397466 7.24188722696518 10.6920619099008
1.31658770251837 7.71903474864160 7.69999214842057
3.80490469138183 0.244039144137412 11.0677107498613
4.43780962908370 8.98571565926728 8.72597075259930
1.77974533144830 9.39490405345363 9.50810137496629
2.63800732882442 6.76284325501572 13.2822979283932
0.168570115168106 6.46414052710985 12.9208279601658
6.39137641466776 0.748949893821872 1.48280797060846
8.14542676774322 1.97503973827413 3.26856528861500
6.08474040533373 3.13479084986365 0.388383854365532
9.11351964525769 4.42655446816801 4.66718751451418
0.314638473982134 3.39494844709378 2.55949903850617
7.68763642992018 4.61970428596466 2.11121316773668
7.30510473388653 1.93956414036118 5.67698407536826
4.89574440978889 1.15021317510903 6.22962657211048
6.61680540664775 0.867271282310174 8.15001684095462
8.20362270816339 2.08194234429336 10.8898130758519
6.05553419475354 3.17774512804713 7.59261347807593
8.72720386580040 4.57865654574746 11.7819120557227
9.88210701497608 4.64453054236116 9.21022069603472
7.18447267831797 4.30253699851626 9.59442259227011
7.85389988353989 1.31393889382898 13.2941160970903
5.28694097938638 1.09363264749058 13.0557063202953
5.65637962115287 5.73398353426315 1.05115721668708
8.42048012580154 7.11513693252267 4.16806658595439
6.14535964040683 8.33341056254876 0.421539152187176
8.64369296692546 9.68656861351274 4.77712496136225
9.09583995304576 8.83084747587551 2.30247311581266
6.74273107871820 8.74397694781336 3.13457469827289
7.95046728225933 5.93656705656094 6.40428801855874
5.59985741993713 5.55072795182878 5.20501613886556
5.92792700576861 5.95393424090285 7.75567866285239
8.47133115769246 7.01373306532915 10.8575220898366
6.18111302270437 7.99472404087487 5.93609361798508
8.83424676274974 9.50116583707754 11.5158089352292
9.26755999515621 8.50674220479440 9.00687692378778
6.72099770062124 8.94600111109903 10.1214944263872
7.66665062906370 6.38706408791390 13.3724029352202
5.05656177565676 6.75723827925387 12.5132038222996
6.61443380892010 8.30263885399996 7.70667364883705
6.12682105736915 8.44583149702442 5.12394708460711
8.56204529164843 2.62766320253630 1.03889442906996
9.93918875393614 4.03516832008563 4.43873303687501
3.22308293731026 1.41795624674048 8.88306766990701
2.63657458833625 8.05776851318995 11.0815248420956
0.318573166237448 1.37388164024412 2.20149628861450
2.39014555720307 0.481091839054633 13.9023986479663
6.55844505711825 3.60682542483172 11.9783176636594
9.02285614366029 4.55559086901470 8.82026629549910
==================================================
Total energy (eV)
--------------------------------------------------
-777.801237247342
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.968400841747711 -1.96635454951864 -0.599516374940053
8.255967427975604E-003 0.163557774221094 -0.103615324501527
0.288580723849128 0.433514000358921 0.474973311475484
0.950126611968249 -1.58230819006624 0.466033427554603
0.188059192193897 -2.20460243488550 0.621434368033509
4.719326048286743E-002 -3.07125571708296 -2.22328867970378
3.11216616401386 -2.05933818296988 -0.798558444011283
-1.35825809867011 0.411661082353077 -1.94363753335065
-1.40349451729260 0.975785227748372 0.657479456390907
0.631599846469312 1.01264057995743 0.494905113395311
3.263216930016685E-002 -1.45270476146185 -0.881544053978543
-0.997123628459485 -0.918275208330065 0.903164817106988
1.58392653141547 0.500999456140339 -0.319009925854832
-2.12693064003642 -2.371080570052809E-003 1.31800883737334
-2.36918589962825 3.397884913906861E-002 0.298521406639141
0.540576536337255 1.30282459451376 -4.629353728043768E-002
-0.243747179299349 1.485242674460047E-002 -0.399070859443818
-1.14287399968373 0.959801431423978 -0.357745630632792
-0.596079417209532 0.204187409736932 -0.452078111503774
1.56646840945493 0.434474285678702 4.518946520779722E-002
-0.437672885592602 1.06537150533449 1.32030969523880
1.86011455304150 1.22485668656817 1.90181740166569
-1.51733975850946 -3.46322525506692 1.70119961634053
1.72609591923416 1.53430031296366 -1.56488765333086
0.806746632145714 -0.453412629597592 -1.08305118263104
-1.99157711892140 -0.981766972951648 0.346076512439051
0.526666973794533 2.063924154601710E-002 -1.14222596632098
-0.625176008960269 2.80905022426008 0.556500285910026
1.47862045495888 2.312251566290363E-002 -1.30576189060416
1.63523805224222 2.13534332757778 -0.972900850555440
2.09588129203078 2.82550182734005 1.59864549687926
0.670859955509684 -0.225623090232261 -3.07647560030244
-1.44567635353234 3.52275733221391 0.515207895746742
-0.924719291376676 0.635524571079827 0.221117391857238
-0.133637969761595 0.713238172497739 -5.352521539005910E-002
-1.55904227026374 -0.225570896183633 -0.103446812231940
0.403995403566473 -0.382271096544440 -0.184513012036189
-1.48525168593674 0.416453526716128 -0.951196308828288
-0.212704899073475 0.640560073526911 -0.636760066841828
0.701139090656052 -0.147813846800490 0.667408689939819
1.061251071832123E-002 0.281550460678650 -0.894729304557659
2.11731706269104 -1.30252437921284 -0.564510413289890
0.129498866589307 2.45291174918478 1.18698349602154
1.36062626530117 2.77656927390247 0.506983349557973
-0.141781720671491 -8.319201925366591E-002 1.06459326170297
-0.618564671406481 0.232754212172586 -1.45033241282685
-2.32503215767610 -0.358653198967728 1.93677444922076
-2.40677004617544 -0.975410999838564 -1.66990572597014
0.395017324956250 0.797203357601661 -1.55112263898675
-0.219877691997119 -0.351970642091385 0.848826505635478
-0.232954787843948 -0.329975804170453 0.760775043163486
0.150905835452224 5.760420561794113E-002 -0.576556492048316
1.34185873667886 0.606098380455946 -9.067389980470712E-002
0.546066487319351 -0.683253827938511 1.10024135242310
-0.182880919098458 -0.317293256816511 -0.208357116964555
-1.75268245233463 -0.333131162499262 -0.164485479960181
-0.405164152539994 0.271795387249106 -0.933977060840303
0.412227593123790 -0.178401250733269 0.731115142621612
0.821929468900958 -1.14303509353389 -1.25825402882699
0.564349817136256 1.40199496560074 1.46398930443350
-1.29918313076146 6.176946127333909E-002 -0.232557015220736
0.464719213872864 0.167999434946220 1.00794214750366
2.00696782236753 -0.648714008479508 -0.559217083634030
-0.306833025950140 -1.26907247298274 5.019652410393808E-002
-0.704342616112883 0.576559190421436 -0.131454904056099
0.758477432177289 0.901392974369415 0.125416323895615
0.396808422726794 0.814804750388681 0.902813324543930
-1.60726458097538 2.19235390487521 0.249241149824946
-1.80503299630546 -0.289705881158156 1.21848488055692
0.909342386092869 -1.15834893981511 0.519705852560056
0.579124200270494 -3.954982092460611E-002 0.123957366695917
0.204665267668331 -9.478802813481089E-002 0.275654384225300
-0.506568886346308 -2.69008909030496 0.875221735187444
0.106577223144726 1.06960334500757 -1.17787221212445
-0.228160488766854 1.71018888851243 -0.668105129035968
-0.458811573789227 -2.24993372679645 -0.745604081145735
-1.13756755372349 0.560742928549790 1.22768291570753
0.445034359297660 -5.967784596913307E-002 0.656341984277759
-0.568780031378493 0.141448897365972 1.24959163840381
0.164642142356533 -5.038322055051678E-002 0.381579682672979
-0.279072008149223 0.820862947392311 -1.35539475865373
1.82545653156955 -3.52769191538280 1.68485053348006
-1.783399930475180E-002 -1.43435866563571 0.179500458247789
-0.214669926267032 -1.86786470071028 -0.873124494398535
1.68062832297107 7.045195096446583E-002 -1.31940297549339
-1.71283245142564 -0.338921203613001 0.190819987175720
2.04358150945298 0.510397087570514 -1.14404387929060
-0.427537207795429 0.741344113413929 -0.265265643208775
-7.246577373863408E-002 1.60509611962916 0.238835703609823
-0.632461629086916 -1.55074187354452 1.16285433387595
4.408742111566032E-002 -0.815877158799529 1.78630771951832
1.04849918936129 -0.400957906500027 0.537751721272128
-0.797923091514372 1.03396499736864 1.17863288255357
9.270121087561815E-002 -0.174308027036676 -0.701189978162337
-3.51632511524198 0.701923644866760 1.56185686110991
1.93418673572517 -0.259963466023196 1.02064066826314
0.889774478603302 -1.21658424885330 -0.361724293411600
-0.364271873690828 0.593755564545530 -2.18970617211763
-7.361286674562464E-002 -0.456151673166989 -0.934226481426784
1.64632339968854 -0.622044733371505 -0.343892027284820
0.303297789077558 -0.333848067396096 -0.156843241717321
-1.260382376237561E-002 -0.127277586072741 -0.323767308830895
1.47701057360655 -1.54243616722039 -0.781119581225011
-0.330161613952178 1.26079203678506 -0.133930402194659
-1.44748658628225 3.478376963619267E-002 1.11928068471733
-1.32763380401802 -4.095161712941343E-002 -0.276425059952023
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-1.71008159376650 1.89501042899877 -1.68346893580337
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.878944622326937 13.6465282631412 -3.20044390793724
**************************************************
Configuration num. 167
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.128700406227647
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.94529788693141 0.138168302139574 -0.126958977251380
-3.749511649744351E-013 9.83887947514660 -9.810966287354342E-002
-3.940233620391055E-014 8.842484731385638E-014 14.0082414991340
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.79394903419454 1.83956623630150 13.3747823294506
3.66939557774018 0.818445089620139 5.15423933209666
1.51197655835691 3.98863544885971 1.69804796979908
3.97023475136348 3.45854071967801 3.48338318829401
1.01797414623094 1.57481463572794 6.62958230880473
4.24704876767991 1.58678603375677 11.8567411853318
1.24593753833857 4.01476125196006 8.70634621147717
3.69946663722887 3.87581643849736 10.4577209605445
1.33294268801235 6.65267810120891 3.860238901237010E-002
4.03851504982905 5.82460269938067 4.91925440850111
0.739165346820841 8.92436045733875 1.91716643030860
3.32044821234935 8.21234341035463 3.29598090352923
1.88062198055285 6.31531409876430 6.92187641355800
3.56223133712393 6.49842768509300 11.9414767239778
0.564371118259918 8.90491667164137 8.37729580332510
3.26684511905251 0.142831411489127 9.55411949267404
6.39456613174166 1.52017960578409 7.652549141166538E-002
8.56183018513967 1.34776717067817 4.86529937132895
6.22436128552970 4.32647306988809 1.54562318847227
8.52437024157559 3.17902602268360 2.37157807117008
6.17992022073156 1.79686646687676 6.90245298722714
8.81129188219446 1.20478652471642 12.0564031793938
5.90890570711556 4.48683195546472 8.59097808883078
7.63831203944661 3.63811596852199 11.0919845546361
6.07278571217159 6.78632366883629 13.8043169803675
9.08242284432712 5.99966587534121 5.25944824473643
5.87524075802663 9.14784901473531 1.82144764001697
8.27731510453182 8.55289498451196 3.60705742420823
6.48767988209423 6.39842075807447 6.28703600454977
8.77291017759419 6.13578721990688 12.2074044359033
6.02306331569985 9.21377709335470 8.59264889395663
8.32454605402673 8.46235489432202 10.2871881750650
0.905454203520124 0.727275641498439 1.86001942716457
3.90082282804379 1.86624150093585 3.79712285859842
1.52179875299121 3.06910664013704 0.297081857336198
3.56598164603344 4.22713586906161 4.88893694583784
5.35847924002692 3.97879077689643 2.93279955800305
2.86602131231870 3.70509584810872 2.40532547112075
2.35296455152139 1.13681330622451 5.99720952785238
0.135470879253894 1.84748415299142 5.31949822202403
0.329779091687421 0.422073075311665 7.54797967708560
4.84688363489281 2.76737371615394 10.9100959631575
1.18906133918043 2.82214681120632 7.69730008679364
3.42413427067804 4.90757109458826 11.7253860217582
4.45359076564232 4.62030619995384 9.27637086412659
2.24710993002859 3.37919962490259 9.92290735480067
2.96069935832689 2.37085298237753 12.4900180651359
0.277383331928117 1.49248206629756 12.6406293757138
1.27381664345787 5.55487804179512 1.37635926416647
3.76506612093246 6.65849458220363 3.50610770377186
1.12853583415082 8.18268153605315 0.533525251910993
3.70660132282355 9.11955792173306 4.59854015484101
4.27629583647058 8.87438661914579 2.12966750734948
1.70703580823547 8.50066531336205 3.09649917827945
3.29116658403538 6.49571385875117 6.23694449605394
0.706484820872173 6.06818774034533 5.65713155940903
2.19235090884296 5.18416849617764 8.08775487391503
2.98821888127031 7.21709960300967 10.5982272537413
1.24638704646881 7.64274003292229 7.62761776118515
3.97294377544222 0.254300200725575 11.1124125849184
4.40448713154546 9.07001460287766 8.59157376111711
1.75325475424671 9.27285057357378 9.41066122313338
2.67384985156280 6.87952520438362 13.2729621469044
0.260967914099786 6.34349644619995 12.9320581834593
6.31525766928640 0.788592663479359 1.52891126289930
8.25650933180795 1.89879552930762 3.32791959604360
6.12232809996718 3.06729393240916 0.539299980053314
9.11833221392763 4.48955795654997 4.70151062333056
0.205896565488744 3.38229366030849 2.57238970807617
7.73383139412118 4.59472608122086 2.14153790579359
7.44505490187399 1.99310440091998 5.79362358339503
4.92392534672468 1.14551696247590 6.13837400441619
6.52353472426391 0.796273176777779 8.18444907217791
8.24347506464271 2.11709813108612 10.7446551296191
5.93533068130585 3.18303260619933 7.62463772886477
8.72945341073497 4.55815551169225 11.7554073710739
9.68761459743059 4.48354689065967 9.15052344075288
7.12887157040620 4.24594725722591 9.64690712840450
7.83509732759192 1.23588563378878 13.3960776096346
5.17706592773290 1.09033687173679 13.1012139517992
5.61679489397519 5.74986803483255 0.963288095822117
8.42368261834173 7.04819895323487 4.15989876742591
6.16176113900548 8.26121176209805 0.418789154975990
8.79164521300774 9.48965006397234 4.80982242441735
9.10794823823163 8.92977413129251 2.28145261408538
6.67776700688114 8.74899525283000 3.20731616482560
8.01078962981374 6.02283457923786 6.47619295830569
5.65126690181713 5.67431170985657 5.08435193759558
5.92820270230423 5.99622339312872 7.77481335082939
8.58045985097363 7.00323037789201 10.8313575902431
6.00393336367542 8.00876620616704 5.86515255087450
8.93193163025155 9.41978554041393 11.4373476752244
9.15794496792305 8.54384510696624 8.87771253088349
6.70005545691371 8.86654686675417 10.0760669836411
7.60770232963131 6.51575563157888 13.3661240677099
5.13076409466572 6.74549967647146 12.4991431908465
6.71251197832037 8.34088346670127 7.61427321617322
5.86095401042061 8.02628035582860 4.88769473990955
8.28783312265102 2.48754675313792 1.08509098892379
3.622224863800206E-002 4.19056092003093 4.42590939073490
3.21604376325458 1.44252624001895 8.96406151916768
2.80341461660155 8.16960698961402 10.8810299586950
6.167975557501167E-002 1.38441797033360 1.88880874786246
2.32505967129358 0.575875777731668 13.9352356892211
6.51329420158479 3.87138267478991 12.1469416448186
8.75934429289482 4.58488275620048 8.79704513755331
==================================================
Total energy (eV)
--------------------------------------------------
-776.637306756948
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.24184111042034 -2.67024197007243 0.872293430736161
1.46190336220774 2.00861390995013 -1.32435455551946
-2.91204232638114 -1.97167297231168 -2.02187420799778
-7.147930903354059E-002 -1.86342123478549 1.90737942265248
-1.88560394783806 1.10966538763844 2.30742833073956
1.05151696188869 1.72488586092886 2.80028480683903
-7.152835055825937E-004 -0.305835350218870 2.31153129769442
-0.970304564888432 0.961515536473302 1.38246194991022
-0.422831422808082 -0.490836155475999 2.03422977675118
-0.142638099076841 -0.616238033206717 0.685140168144407
-1.96875004576739 2.55562609906368 -0.732511354646059
0.316350551035195 1.55897658758643 -0.306513389348743
-2.67109460787221 0.630827373887828 0.451392182684451
1.08499395655411 -0.834904626465343 1.79485821549210
1.47060146759932 0.684269301160421 -1.69384977938368
0.762284162253426 -1.85163778613715 -0.575081494971298
-0.226006295426771 0.412480861912360 0.158697582591378
2.12035036846632 1.210667366505297E-002 -0.844789191833953
-1.41844721615817 0.994261281439988 1.12492724199726
2.03391292875344 -0.196304827134585 -1.05829181322675
1.35936855280111 -1.58642337516064 -9.461739316130853E-002
-1.74070832990593 -2.40738256611821 -1.40420045079026
-0.495253665190966 1.62927024945804 -0.901162261089209
-2.12044652658219 -0.803456748224397 -0.262394780169406
0.437589926014607 0.291373105795949 -0.489703464202766
-7.727581912347052E-002 0.457373891055836 -1.21861604645423
-0.707878422961525 -2.14809283622223 -0.812595494655493
-0.658173145796253 -0.593871378492468 -0.453348772087445
-3.03433769332036 2.57976631055842 0.523996595404205
-1.76023706251841 0.162641120732088 7.174538916072207E-002
1.20039135546270 -2.33036345357374 -8.368443102424257E-002
-1.43478576511167 1.50895906088594 -0.222433715247613
-2.14311535112157 1.32947459965732 -0.162133412114852
-0.230110044980742 -1.75267131885476 1.76200371483563
-0.709082365966055 2.61316754921631 2.38862760820315
-9.668750564134510E-002 1.15021116067227 -0.732854455541029
1.27713479475974 0.230448376894384 -1.30570257601214
-0.223643428172865 0.583188819338682 -0.638628660329028
2.65826136640343 -0.804507652839496 -0.649710634423572
-2.06306227102823 -0.250421009456297 -0.162132551766646
-0.151852260895152 -1.40296996525220 0.397862012342919
-0.611614304306191 -0.660551829019759 -0.326285831613116
-0.365173257762232 -2.06775827953403 -2.87586090149763
0.322347607851144 -0.656173173844665 -0.902912598539299
0.947691158258634 0.548122145644680 -0.588683921115875
-0.801732385436259 0.513219614490664 -0.298383158689851
1.70957900112845 0.243611151697754 -2.54313185622810
3.85381559100462 1.15985943862855 0.958584740267761
0.209784283358158 1.78352459784963 -1.89359166202039
-0.554791410056044 -0.193795300997416 0.972403485511618
-0.973226782966785 0.170317973354397 1.22379186030022
-0.180497183464385 -0.243673616072185 0.306375232017083
-0.150309151234902 -0.179291929377067 -0.112327652725594
2.07031309121661 -1.47473227690954 0.967393981463426
1.46950101289400 0.176363526152643 -1.93395579865974
2.12962519009163 0.547980061699971 2.01852453225454
-1.59427666042639 0.983794878849481 -1.15210326688615
0.334203889032973 1.60703971627215 1.11411302159282
0.281865194701247 -0.525147479119178 -0.884939161844764
-2.20258179545601 -2.62221456443861 -3.01287435583805
-1.44731539363777 0.757711470168691 1.01996402269085
1.91428794608794 1.47119990670828 1.58174253513591
2.27208853821798 -0.507106971152228 -0.986920542091286
-0.701852687656764 -0.778533727047551 -0.277593756318226
-0.273167670035134 0.275497447109591 -0.312626223735132
-0.297646422345006 -0.255918273190500 1.42238739804009
-0.166813015963929 0.843826863448603 -0.561490796890926
-0.999102813457319 -0.683920959565947 -0.373175917163045
0.857749214454164 0.863917611609076 -0.244894619118439
-0.536280119102635 -0.356883378543790 9.925654323568224E-002
-1.73124728601521 -0.461338857877271 1.91970001961153
-6.684125389277561E-002 0.152353941633693 -0.120700460237068
0.338036890308865 2.34089413860951 -1.14702413951655
-0.278157380616214 0.192463980506741 1.98043114521434
-0.330241927439187 1.56616027987544 -0.373257388039476
1.76345076941041 1.71504254173308 1.19630303234099
0.855775734827922 0.372072001191389 -0.493378373699152
-0.223389333441576 0.550699974785440 -0.398471420830177
-0.147318681688819 0.133682304201086 -0.949754882275414
0.468782542123872 0.353856187811389 -8.553591868725574E-002
0.249958912523005 -1.42507981826828 0.177649959829592
0.738939754507649 -0.819595642091225 0.195554254494638
-0.257077690309092 1.42511450424919 1.88028287600662
-0.837439939625313 2.87512261939136 0.478543960228574
0.703586213746162 -1.01840676113507 -0.793492377003590
0.209133395518821 -0.122565487028714 -0.331397845150082
1.96077026019579 -0.247781827367983 -3.235279210968979E-002
0.351924626996116 -0.413954029123730 0.268878366300538
0.152278504182532 -2.17592808274866 0.758106992906825
-0.311258777035346 -1.87713679370850 0.834839606883787
0.905400214948654 -1.47035049367995 -0.143051504755622
-9.755116949881056E-002 2.37727106398097 0.606297695183851
-1.29231276877500 0.130899767200988 0.757490365712518
1.10048579425735 -0.224128160996843 -0.236967350588107
1.70873034770600 -1.09372203411572 -1.50287620752946
-1.21573178046518 0.140559562008072 -1.07711471096937
-0.257440295487242 3.298268568555527E-002 0.983827569892926
0.122052118082501 0.193640652485874 0.355968563830182
0.647145001002135 0.168272283081545 0.213797199320456
0.375223569505146 -0.529793520097546 -0.237598621102156
-0.111535405631333 0.667903491343749 -0.283812592929745
-0.132405552634184 -1.34298615038291 -0.639499598562379
2.62555670158159 -2.45091318987623 -6.481166771022459E-002
-0.201564767989025 0.134409414753167 -0.174972062719228
0.789900024941834 -0.766010292148414 -0.967053483144254
1.25938033807302 -0.164661030594251 0.218091137066595
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-12.3060386033493 -12.7166203789320 -26.7618125960487
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
12.9183485886129 16.5969199460077 2.85153475645364
**************************************************
Configuration num. 168
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.128700406227647
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.92821716748991 0.147533933743700 -0.122111001562236
-3.702545700129061E-013 9.84290140386154 -0.133657351674494
-3.903771893453742E-014 9.061631736456912E-014 14.0169241656141
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.74480753017339 1.81675294746813 13.3679038165434
3.69441935745771 0.816298849550636 5.07585412962788
1.43128372563687 3.95141818827787 1.60406834744901
3.91569124495213 3.42582491933600 3.57457691089235
0.976795267331989 1.59422506172352 6.66219439925689
4.30231825079611 1.56360639505325 11.8774830621004
1.26798107530953 3.96847803175693 8.71964981177521
3.66321690859639 3.87397215200373 10.4830158581235
1.36761304243847 6.70053479370436 0.107652439221092
4.10007496549025 5.78499658370176 4.99598791842231
0.715587811407260 9.03540041214632 1.95134131853534
3.27984442260601 8.20820829056786 3.32707363046291
1.85305400863578 6.31100866230857 6.95858775997505
3.59053927426702 6.56899646912653 12.0192708097507
0.573709728830408 8.95881064812541 8.21507933437666
3.30363134783478 0.130797603090064 9.50663917077495
6.36741008873937 1.52615921189215 0.135743521255571
8.59388346103863 1.38586268284127 4.87370400197501
6.24162122056874 4.28609315458836 1.61241350860418
8.59540904563700 3.19320484612627 2.39217626636874
6.19713832640604 1.76908791453813 6.88049355866141
8.74205233737263 1.15330799467028 12.0447035602080
5.82659396949141 4.57932175716432 8.59870919663848
7.67720936202888 3.67037426361298 11.0141215429468
6.04397325368848 6.80025918189396 13.7667540595232
9.12356055126705 6.08281815250815 5.23751015090022
5.85836468136709 9.07960722969204 1.83167437774132
8.30729355238676 8.55923123914419 3.60469763349708
6.46788689824380 6.46915271353061 6.29943283675017
8.74039784226133 6.22425584597670 12.2342940381394
6.01354690141965 9.11547625393248 8.59497826892319
8.25841870468483 8.45142524833999 10.2179265647264
1.01530101614216 0.773374594912862 1.88714329635819
3.78418541346480 1.83853767234946 3.86590772435297
1.45740425607252 3.18026369564383 0.249712750058478
3.41346118185024 4.29780583349812 4.81054259607199
5.36098821748522 3.96186178795572 2.93778169864248
2.84010926715448 3.75517389736175 2.37215727075707
2.35341602162204 1.11962029085523 6.03873138380441
3.762946046917813E-002 1.89716531615852 5.38122346399327
0.235521998973910 0.491518648664688 7.61655746884269
4.81016272168713 2.71259603832499 10.8347832584159
1.21430769962724 2.89661587976975 7.55535434514444
3.62278650816182 4.93249357814412 11.6618204588784
4.34706409656097 4.75330560903288 9.23642613507311
2.16056720436509 3.46061196286216 9.90612393096348
3.01564442658571 2.44957927060968 12.4137587311295
0.369892286189499 1.46198802424420 12.6411313965467
1.30865183440952 5.61328647286491 1.26447740542151
3.63927061006536 6.62533694008964 3.70952789474533
1.05767683964584 8.27843573154613 0.623030723375408
3.54485056145166 9.15247786216864 4.59822714365658
4.32045662563905 8.92851127714999 2.27048828312312
1.65276847476588 8.44196034037996 3.18924593559056
3.29571074962015 6.52311412644609 6.19520386854745
0.799027672157100 6.08770581744465 5.73851086648771
2.11536374917041 5.07284650181080 7.91886954797946
2.99179186165872 7.17765145692505 10.6218395467315
1.30809307924226 7.64801758556813 7.55967253445868
3.89501651108643 5.935638330532797E-002 11.0913386689146
4.35183839341942 9.03761988763187 8.49320962440079
1.81038263290846 9.24986233983052 9.37077294568494
2.71586785649407 6.93456236113033 13.3058595255882
0.357566427875010 6.26382811921953 13.0171842245258
6.19633305524315 0.791331726778745 1.55920971808352
8.19878575092727 1.94853725487067 3.41449755176478
6.13686661486602 3.09808297606480 0.561759056875621
8.99151741707236 4.55215184242292 4.70996758298398
0.247949631894471 3.51594407657074 2.58432334763187
7.69794293375368 4.53643680168256 2.16040394001006
7.50678708975411 1.88726899772483 6.01177409970991
4.92208736235401 1.19460253567205 6.08909694129685
6.53954394859049 0.756986321788693 8.13190189172511
8.16880355928454 2.12454537699883 10.8226400486476
5.81317571858102 3.29850359170860 7.50482430120419
8.82944937947260 4.62580879999361 11.7806241590980
9.71302322383801 4.52901050258602 9.07589844656441
7.13765466128463 4.31338542988971 9.59543635499959
7.86796812339852 1.20680593597809 13.3395406731849
5.25006914708220 1.09403845461486 13.0723425369924
5.66813366953552 5.61558119411852 0.746002166693789
8.36938611173582 7.02689265910263 4.17299467837359
6.18965648663804 8.26763660564989 0.509795064666451
8.71294096536112 9.62351097999456 4.81946545916639
9.15853093609261 8.79334448978367 2.25809652477561
6.65900236923439 8.71253918751091 3.13961504864372
8.14952788650828 6.26958975086246 6.48284166681919
5.71068060411063 5.72329924038391 5.10815101116142
6.03428995030785 5.87755445228385 7.74474802813813
8.46063835283907 6.88229552547354 10.7658434777862
5.96041211519114 7.95555196564689 5.82787946934861
8.89144254373242 9.52824206267967 11.3228308047915
9.17560446008892 8.56623613214047 8.87589649391469
6.74330551690614 8.93248347020417 10.1169482813207
7.63071065032330 6.48940780231485 13.3002336397406
5.11127033133794 6.87985625910378 12.5225530165177
6.59480061426208 8.07540494061626 7.89102047270574
6.13618639085253 8.05385488610731 4.87712650541203
8.57285772683076 2.52778954709332 1.07660451484420
9.78012302727540 3.98014541548279 4.53285029792148
3.35594471526627 1.59222913763139 9.11978279778333
2.36979065310495 7.90467999511900 10.3791518213236
0.409847592065315 1.33177891867828 2.13474008536260
2.32192613445087 0.752972945192111 0.203102170877465
6.57098093863980 3.50395268462817 11.8974354865621
8.99929880143798 4.64052362964893 8.37418702800418
==================================================
Total energy (eV)
--------------------------------------------------
-776.631933482826
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.918396365190161 1.44322816128183 0.411563257527824
-0.677219884659815 1.75727736546765 3.85980553780614
1.80665292292432 2.66356726065376 0.488428965544997
-0.566734214989701 2.506955834137209E-002 -3.20623957538383
0.921340604824226 0.553004583050185 0.410460319264124
-1.52762406557882 -1.73892888248611 -1.06094111795141
-0.577474417653204 0.505080987265118 -0.841473817072392
6.634708508447662E-002 1.13759938981608 -0.947051869572704
-0.161109336137262 1.89969635203352 0.205049711986146
-1.63416709577705 0.240457958477860 0.743334301253899
1.45250075945735 -0.347373049860511 1.13923204674184
0.108313387227539 -0.685106789846264 0.710723010286748
1.51370340635469 -0.343967924593365 -1.97311133695072
-0.763169506043971 -1.42354946533587 -2.03632377967937
1.51114728280301 -1.81199063578378 2.65662606083048
0.374345079257982 -0.360635332704197 0.784437892037337
1.81298056380065 0.712480552241507 -0.962547793619871
-2.57323665782969 1.04122482125338 1.48205115214526
-3.20040788298017 1.90912085908655 -0.961494664714422
1.13064558623677 -0.288333472627809 -0.939446087729285
-1.39879010841776 1.29932845074042 2.62602169398226
2.50843109694920 1.05762355178002 -1.45877368781040
0.227933980097348 -3.19278745495370 -0.118585164849706
0.932545634953033 1.23444659153751 -0.170024640169325
3.07733326691644 0.593855353243997 0.905712442323401
2.17397022551463 -1.33736752019862 4.725803576893209E-002
-0.920706471939899 1.19795950381400 -1.00646910700509
-1.58423904202554 -0.493562334096424 0.106563568068038
1.73467272286256 0.468447773313681 1.63118628940848
3.08625749244368 -2.06183377219402 -1.18066226055976
-0.423079127638755 2.21173523902263 0.414441342095182
2.22263409258343 -0.212440615046674 1.63365086862252
5.10699944400448 -5.40869338675986 -1.83232064612400
0.375597067984932 0.541908880129243 -1.12247407578467
-0.364000330371833 -1.20316631780960 -1.51399150191427
0.926516643720033 0.384559536995914 1.14460460071466
-1.13959544327816 -0.713854625170224 0.775390587830979
0.211392319853257 -0.315036344178756 0.177355672981227
1.22959885930721 -0.517738079517442 -0.622713837905062
1.29438049380449 0.772606784179856 0.118045681508898
1.272129243497497E-002 -0.336719561026840 -0.758340412964198
-0.289793031373009 -0.429042794243645 -0.765181384916883
-0.729246277923100 -1.75376838177469 -1.18305891249790
-0.231851848897089 1.60417056549066 1.65731061646649
0.719764849704786 -1.03164471554221 0.713604692866157
1.60792902136044 -0.595395816253897 2.20521143287977
-1.22279937991644 -1.86756575058055 0.468166197879662
-1.18879569140357 -0.475587680688815 -0.902181714858769
0.301562657454446 -1.49780180834425 1.37927894515916
-0.175675939762138 2.24070336965797 -2.23461562100681
0.484585666781309 -1.88287657093516 -1.46806557425665
0.694091016394328 -1.14343178356280 0.615814944870459
-1.67049862759924 -0.961246775483651 -0.533139015236833
0.675939699388778 -0.251884359861682 -1.19414963499950
0.259336147816050 -7.451380040243996E-002 0.763201579381955
-1.84049859284383 -0.347318577846012 -0.997537087584636
-0.404855682510367 1.42316718343366 0.232421149423045
0.477159759787968 -0.247050234241919 0.702628546605904
-1.16859301927336 2.56373678184967 0.802570657920050
-2.621682955522129E-002 2.66248782135298 0.249149271168503
0.745364053252277 0.456502896726665 0.555407265089015
-0.399116547200622 1.02805819014943 -0.526452855444247
0.948323709409559 -6.883753782254785E-002 0.697655117194725
-3.80720076465580 -9.992116950604957E-002 -2.41602803336631
8.872214454206570E-003 -0.567459812584666 1.578845086732086E-002
4.706886906512277E-002 0.875178801934298 -0.644807181354598
0.302515040338251 -1.41672340230256 -1.34315488962639
0.162598932593416 -1.04650706088896 -0.562046740301389
-1.10195577137836 -0.483544781139592 1.19245549078799
1.48828464973274 0.122203728790815 0.813754762866523
1.50331458013008 -0.142284232406828 -1.83730267386086
-0.130309901306149 -0.350970296143072 -0.722780131319066
-0.583511344124331 -0.943096517963009 0.450079516843701
0.942626323226369 -0.363034153635554 0.512013022091355
0.382032390931673 -0.879381409973258 -9.744720589753504E-002
-1.21568140161478 -0.702461471867897 -0.194666315014462
-1.02582244940939 0.330036398475668 -0.839830226352890
-0.980524892993260 0.210663607450359 -0.137397011582569
-3.42538706573391 0.573012446745894 3.16868821275857
0.312978154105674 -7.781147729376758E-002 0.239585150502742
2.294466690247382E-002 -1.41762748585691 1.82298137260225
0.600418904391213 1.73277208302320 -1.51558299051728
-2.618174292933370E-002 -1.55452308397495 -1.01793511199974
-0.485553027916454 -1.49410527599604 -1.38575744517160
-1.45178376628703 0.174187649248865 0.525191957613622
3.12458777291342 -0.611635834676377 2.38686281543580
-1.93466853870035 0.156602390150643 0.949386057192383
-0.288037772412231 -2.18276204944817 -0.760396818715549
5.496550892984092E-002 1.98252747891076 -1.03025688757296
-0.175657770583333 2.23696659110368 -4.805482412448108E-002
0.737383362636317 0.975290536405796 0.977244176319268
6.623535439857940E-002 -1.73105134274203 -0.591996052303664
2.979920893353256E-002 0.279300669942089 -0.531467330914303
-1.88426907216560 0.169562718248687 -1.43491961968336
-2.12724362777105 0.805904491828400 1.32792514112345
-0.719278625291864 0.578171769959085 -1.78139532888611
0.654036843257630 -0.990266775999027 -0.609178016777273
-0.351439257002094 0.246115824263176 -0.384804335505612
-4.882264335390023E-002 -0.200958114463405 0.151940696247396
-0.338939607970582 0.806664368659018 0.503565720022464
-0.309592028761463 -0.964627253638488 -0.293949726416848
0.344267593585519 -0.249192406453293 0.494481154726806
-5.69428647673550 5.61560644354602 2.41694151554340
0.147159876304102 8.498023046281296E-002 -0.789938607304226
-0.641796373789093 0.429259241646122 0.844055004419675
0.984390434553121 -8.317882853538591E-002 1.15069510240218
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-16.4571385105753 -12.0119888831873 11.0615046222114
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.36754520110675 17.9237105368955 -4.97210495645816
**************************************************
Configuration num. 169
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.128700406227647
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90061915360766 0.157574831071591 -0.119533800269460
-3.688921413354691E-013 9.84505049854416 -0.164658163427211
-3.907601899715553E-014 9.000754515503192E-014 14.0280387254690
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.81194854685779 1.87507297774957 13.3597402909702
3.62988496663007 0.866754838905357 5.15814279946583
1.49522077216263 3.99217201537713 1.54197032119055
3.75523701070371 3.42006283279641 3.51022547584578
0.972848728231413 1.59860648728105 6.60977751230619
4.29595703557665 1.50080715087889 11.8057299418630
1.25659419681412 3.93463323783957 8.71159501877768
3.70166251218874 3.90001661191174 10.4545262249315
1.40617943725379 6.69313009746925 9.914835012255217E-002
4.05698680865668 5.80227188461973 5.00194186547554
0.669343939580846 9.04631229604579 1.94710371956018
3.15918842861981 8.21576829852588 3.37179651634903
1.94991982692111 6.34316752270603 6.89692806610716
3.67979725233621 6.45523035214876 12.0195127498904
0.697672733605398 8.91354551402298 8.23215783099544
3.27371139840074 9.88653748042190 9.30966360019322
6.44382152253620 1.62384519899498 0.153194532742184
8.48582025858457 1.48498709031420 4.90871307419142
6.16889141367100 4.33404246095524 1.63087873798392
8.65462340433975 3.10971820089864 2.31422961210299
6.17861579366814 1.82828103052624 6.95330301623434
8.78698472969044 1.14254368081097 12.1048488755763
5.85397796327357 4.52769688692880 8.55716089252071
7.79803556642804 3.70234652557710 11.0129992878767
6.08627740654103 6.79875693327380 13.7494923446714
9.16714510808263 6.07889972292295 5.12487979615646
5.76446361957806 9.06233140771629 1.77904482773979
8.22478365351191 8.59489258378444 3.62687806475005
6.51543108958404 6.58864838231221 6.37671901769963
8.80469037756447 6.19943790986723 12.2927101972667
6.00020810458772 9.11130285604695 8.49666465067289
8.26233682526415 8.49153354921719 10.1996113988758
0.945069507779732 0.780697183154399 1.83485394989914
3.73032720585425 1.80467840013267 3.77195244533083
1.42354475915228 3.22512590970258 0.209153706900334
3.36031186076055 4.32056634369123 4.84193036852320
5.30940926207793 3.84109715587310 2.95777324244876
2.88250201168349 3.72498848983417 2.23361620022541
2.34768649561679 1.05420862401337 6.02982979383747
9.89465362023300 2.31883404885150 5.25727867226669
0.287988118501961 0.473754545410068 7.61426767045051
4.63275033496515 2.65530855162350 10.7314437027992
1.15277810243579 2.85059789807279 7.53416541820762
3.83513889112326 4.88482049366773 11.7548930947139
4.44594883314905 4.69669902864878 9.18720932407354
2.13730709286068 3.55115734632134 10.0446863357025
3.04248789450551 2.32234318867847 12.4299397619572
0.350392229412872 1.53433649423063 12.6699191369298
1.21009409925478 5.61903456726221 1.41184969864096
3.63504668465337 6.73247682543626 3.60171933070511
1.12002216378869 8.19271582870350 0.603219196499587
3.58293612917103 9.13610296404678 4.64065847735458
4.19737057997238 8.78110058157794 2.22123343189299
1.58547533955041 8.54668550855478 3.11862555449542
3.33101623373487 6.61819589764315 6.15947389339364
0.777672470644586 6.03097581463680 5.71537974353903
2.11750954523909 5.11896202868430 7.89082439566069
3.06903371510251 7.14006217668904 10.6833339489252
1.39541156862013 7.76595549937077 7.43110688201161
3.69023267962188 0.202807747357213 11.0047781786474
4.37226595910905 9.07499672614436 8.47496068800248
1.82209601731427 9.39474054686020 9.36135755188153
2.86614184697900 6.84613746021610 13.3657923265450
0.305735892638998 6.33487314432345 12.9636587934121
6.20993372083608 0.785055184305542 1.52708844219189
8.14604965717270 2.09050220391630 3.46142808158839
6.15267800047977 3.17398994986105 0.419238813783569
8.92193292470735 4.51453664198242 4.75083906514525
0.258937682042195 3.61168014534671 2.59057289809707
7.67478289528923 4.43223391403056 2.18597708884197
7.44614530893089 1.75618206586051 6.06246857771510
4.91870877394218 1.20052652336456 6.09411504927710
6.53680619118886 0.749036573268247 8.15361171580171
8.23443871758687 2.09566354014945 10.9014221776604
5.76848738548719 3.28766759184063 7.49980900953567
8.74046714127485 4.68108185929734 11.7179870187352
9.70975057728405 4.54214973518932 9.12073818533771
7.11376943316748 4.35718567217443 9.65096037384810
7.83668259962549 1.32512694683627 13.4350865887878
5.27432428161540 1.13102452860703 13.0611496471148
5.57485935426653 5.61446197487495 0.766265752132892
8.39017478893699 7.11927085292081 4.20149638930835
6.25722696782497 8.18118410731867 0.496991669784452
8.58435574152539 9.67280483462287 4.76786862454791
9.07913160648032 8.83095611671452 2.26381402384858
6.71817890935471 8.58668960296624 3.09268193916007
8.13744667923929 6.35821081691510 6.46180078898145
5.70338209409047 5.63434334793983 5.13900185319131
5.98099765897645 5.88357892947193 7.77580881694565
8.36091228469418 6.99195698626822 10.8016145729723
6.05345858928683 8.06417698359972 6.01318252454864
8.96272682842233 9.51791181579073 11.3805838213503
9.27209662047650 8.60704248451262 8.87235646781273
6.65147779875402 8.97244117893068 10.0518150269611
7.63300214728035 6.59118752819048 13.3525434291130
5.18268483244708 6.97720339496933 12.3884671732659
6.66921747176356 7.90893342903891 7.94905420173465
5.88127824724057 8.27555051696529 5.08557697246154
8.57117426213312 2.25564488685088 1.10284831662831
9.55619163451642 3.91185379650431 5.10726136033412
3.13520048922948 1.34829753680788 8.82148962949497
2.36301233153779 7.65462669537606 10.9790635540715
0.808467223455821 1.39167960732630 2.75006999808520
2.35506535749775 0.582381722997008 13.8285436699633
6.64354529792214 3.71659920022540 12.0499569042220
8.97478565632524 4.65907708088367 8.52508043088307
==================================================
Total energy (eV)
--------------------------------------------------
-777.048212071281
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.69632532479106 -0.831231715129448 -7.938745752511973E-002
2.57306852834993 6.651993619211571E-002 -0.744875674796602
-2.35498974409697 2.03296005013279 2.22820647913978
2.91622300655318 -0.118009789698090 -0.278226796851820
-0.939083537698308 -0.944328582695259 0.811328002345822
-0.181157791374442 -0.746181826710277 1.36319296512438
1.41667930304488 0.947661276234246 -0.213670916273550
-0.415035557250205 2.10876850230204 -0.586681384459070
2.631464225116302E-002 -0.519702206945107 0.381094872187926
1.21416478883144 0.510646203943009 -2.32906302266331
-0.224778622211483 -0.532681078285328 -2.43059763023853
1.24807753732953 1.84519640122201 -0.248619699646331
-2.36593866884877 0.382654692765160 -1.02468933170712
1.37169877887501 -2.027253915747573E-002 0.390366154094522
-0.292563142719874 2.38329089610777 1.68385817597773
1.75068154289215 2.36820435908450 -0.674079757909127
-1.57596190570877 -0.823068782054449 -1.69425009134752
0.448878757345746 -4.958977028728637E-002 -0.126836584141522
-1.47911222793279 -0.833497084838053 -0.929332110020753
0.321437631513556 1.25297332302994 -0.936901592122007
-2.54411859507162 -1.43791223507141 1.55195190430016
0.579797176165735 1.42545086303753 0.727177547505777
2.47558933849496 -1.27796380395974 0.625017955016203
-4.82776457538772 -2.33990668766148 -0.322625490674151
-0.121992983440783 -0.754724099225226 -0.417086849578916
-1.94977714296445 -1.17453810923829 2.50525723840616
0.647807728295969 0.100421773959365 0.302861769442244
0.155203639622172 -0.347758877442462 -1.46440918430772
0.267185545674536 -3.49628477840683 -1.630561116081849E-002
-4.13352044410239 0.357192181881599 -3.53694542687847
1.26534733478021 0.342738951540988 0.842588320741391
0.463352531102783 1.11361406268513 1.35469537274266
-0.619461674871911 2.48205268632374 3.20943709022309
-0.554115534009958 -0.194479384232110 1.30484575759041
0.196908500917247 -1.47736275478535 -2.32125975290599
0.389433332093760 -0.476549937689266 -0.769185318939479
-1.28541696679162 9.583180080655494E-002 -2.940568532324173E-002
0.111254376347194 2.680395014017990E-002 -7.950430432743512E-002
-1.60169964223219 0.634998297390114 0.600503188455994
0.474735848609189 -2.51913034491928 0.841316820986016
0.388653772132207 -0.598075482452181 -1.29005927832942
2.10346322919573 -1.47488813207931 -0.825283117647117
0.290593992337709 0.888378562701939 0.807565051468393
-0.658051134479108 -0.823634884664612 -0.290383842452846
-2.93560885553634 -0.700263627263678 2.49476922629839
0.207921670217366 0.281995443441831 -0.622840158732145
-1.01517114636777 0.581031517452296 0.250870940174660
0.885043174036331 0.100647533608696 5.991447768787981E-002
1.00073899517155 1.11996747351244 -2.27656999846224
0.420257642203491 -2.71340239389991 1.53868629215488
-0.640607956490832 0.980803294057481 0.802163716318794
0.328660077925729 0.198333950672244 0.283439409138848
0.705645533028294 0.572858342879449 -1.26374266849190
2.07416932572674 -1.24194638484590 1.90167772248331
0.600031523035517 0.286087718289692 0.633005317630808
1.66479232837978 0.387726510469015 0.456317493565947
-0.927550441525086 -0.212018918835051 0.987068209142817
1.74775038778973 -1.40697901967526 -0.705678902058076
0.608782184806319 -0.906982338419047 -0.591901810060720
1.44990372711220 0.400626307013706 1.97756919989945
0.910666982680844 -1.09643351783422 -0.428706206319087
-3.96024734372550 -2.17470053804556 -0.468698790830978
-1.50816794193715 -0.731802074285355 0.983577014996827
2.82259598387849 0.514891568223981 1.15756835075981
-0.740998343338199 -1.41115829169649 0.647755357877317
-0.244794488527862 -0.632308993905419 0.473518630808944
-1.632489905880883E-002 0.818908226515515 1.13738986007491
-1.59485795838700 2.00646208637942 -1.04119715229970
0.486172420874021 -1.12337624170715 -0.219472763995901
0.449906977840178 0.120651845687364 -0.149721012004429
1.36625716965186 1.14119010433160 -1.09921972998740
5.608340546596356E-002 0.324283625503053 -0.195104331469856
-0.705674954542343 -0.184082380286048 -0.104389867086364
2.425569863748759E-002 1.36279333865927 -0.568745264875518
0.622959175577158 -0.525809104144179 -0.221740457021345
3.15810808590558 1.95322410005310 1.98801717875614
0.674639905477411 -8.505816330791453E-002 0.628843435270090
-0.513788804020468 -0.511754624267710 -1.11033938713701
0.476573516975677 -0.632747074030310 -0.447218480859048
0.215148198395120 9.147704810271996E-002 -0.575130476058980
0.399608318152604 0.216036349617247 0.418518937993862
1.07363567270584 -0.152203995619297 -1.26958197809026
-1.10388095012132 1.38795486781882 1.20484019354454
0.505224981859065 1.23223525676164 -0.158026076702649
-0.349955577657782 0.222520324717881 -2.800733427905594E-002
-2.32841419268153 0.997818069257678 -0.562606521064267
0.230911601235939 -0.375199961637515 -0.219140019184963
-0.551204553051319 1.25930057807086 1.18747792850695
0.664786013590351 2.06871197208375 -1.80946287833510
0.822641445358951 -0.206381835122767 1.53914873671932
-0.463479102313725 1.78632835447898 -0.370138894210798
-0.804282881446244 -2.04833546645562 -1.24702188109364
-1.62560118205178 -0.443447498109380 0.935675778719718
1.23635386621192 -0.194828996274619 -0.755875449603117
1.28214313136983 -1.08420084214137 -0.572469263487618
0.584550208859574 -7.981859111853044E-002 0.720507403504661
-6.040590101184105E-002 0.766749161687463 0.482926838176840
-0.268062783216757 6.389574733026145E-002 -0.553472621940963
0.256364265987436 0.510815521028783 0.361704336381922
1.21605736006148 -1.07138792880893 0.462213113104774
0.357808323223045 0.328755873612105 -0.176908311851561
-2.55217208971833 2.14799120923278 0.315971800467613
0.569667052609175 -2.07043682080269 -3.31083646286128
-0.218003529952188 0.208990854746253 0.596299727508039
0.552863129306346 -0.249366755960499 -0.858668699291583
-0.869331221373130 0.277651147879184 -0.545424311393354
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
3.31098714943596 -1.22268467094450 -20.8720549428789
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.63344005169026 19.9017506480545 -1.59404786313877
**************************************************
Configuration num. 170
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.127931134159415
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.87423361493465 0.152916203579607 -0.114572158018720
-3.631795210503571E-013 9.83911719781819 -0.194579497263063
-3.911072400442779E-014 8.594041281368687E-014 14.0434924497400
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.77121016225363 1.84233405312876 13.4026363309037
3.77429055969093 0.911734268175567 5.20584197125405
1.40589376745302 4.12565884868263 1.54821915655173
3.80257093287285 3.42788406937463 3.47743549730165
0.968499746261894 1.55473753085128 6.64910759661339
4.21967972443843 1.50956415135858 11.8073321696949
1.34043311626992 4.00538423778797 8.64850734847646
3.65615830119525 3.91778458539163 10.4521270055050
1.34437840462915 6.70493988739094 0.110176844859448
4.06781049996809 5.73407077257840 4.97341045842263
0.611158932479526 9.02200597323268 1.90602670949542
3.29761345380012 8.24747960499516 3.29411578947202
1.87878720380515 6.41530375577058 6.85841939455394
3.73756555902888 6.47536091486238 12.1220555772555
0.725299764253271 8.98604283660943 8.24970323890108
3.27169503872379 5.566877166931724E-002 9.39774111160435
6.43084670063239 1.62433492295745 3.691811809384045E-002
8.48801161474912 1.46937308711902 4.95910380161553
6.10836640416771 4.28022335770534 1.53993081812807
8.69202977005244 3.08023554827938 2.28541103745489
6.15489917260740 1.72052364837549 7.06140329445965
8.90414440986818 1.25075922782184 12.1568047138991
5.82619197895927 4.45449543365032 8.56077823261301
7.66820153532206 3.76903394045623 11.0271769211253
6.11128011555585 6.75969113759695 -0.175980781829347
9.08878629144400 5.95203133994469 5.25316682415154
5.81666002133694 9.07733392915716 1.71430495609136
8.13801368226724 8.59303037952290 3.61942495722883
6.46636640120028 6.57551595180737 6.33888714745248
8.70894705624109 6.25067626139980 12.2821805847736
6.12207501384773 9.09269449033308 8.47531108941653
8.33829668080646 8.63180048733558 10.3428380375638
0.970539797290607 0.755641711658683 1.86304357000116
3.76992016244510 1.89279531265464 3.90603574272646
1.46989086280800 3.20391883353440 0.188471566323694
3.29148642922206 4.31722899298844 4.76489500507607
5.29393276321317 3.80281416187457 2.87159619349658
2.84213137790035 3.74891533773425 2.23397190845525
2.38034831231505 1.07812902068892 6.01061868821250
9.85291843131226 2.22227355309962 5.27711049129265
0.266431095929158 0.437937040371134 7.55075719838012
4.76827156019503 2.59524757097160 10.6052537463929
1.09210493767708 2.78296077237726 7.61904906294325
3.75493207703662 4.81677781208202 11.9209420000194
4.36535325564630 4.71391815886360 9.16840459273539
2.14701593850129 3.64717606093991 10.0257030331545
3.05759867123588 2.27049315648997 12.5757257878284
0.404585838833890 1.58558813182034 12.6272525872413
1.29425025211548 5.70941075755348 1.33755132459874
3.52987246635864 6.56981745093227 3.71197118261905
1.14603691645899 8.26858139456378 0.585065089423534
3.70129206424527 9.09607864174300 4.66053929044871
4.23232609978004 8.66899757177192 2.12488949395644
1.66935998418831 8.59655075220104 3.10597837587514
3.34387889232949 6.63666687812919 6.20289312980610
0.863846617855274 6.10971037753437 5.57948933057699
2.07393615311911 5.19373423107408 7.91699209804829
3.20178252458985 7.22428657667426 10.7643355137887
1.53590666588443 7.92838372926358 7.40699937834470
3.65719338232786 0.232230692481601 10.9972721518668
4.48342333997897 8.88109528909580 8.47667499107056
1.73226025044310 9.36157450175218 9.47263186143329
2.81332240313887 6.51646443111100 13.4912728895688
0.189697555776005 6.56419975805133 13.0330188544097
6.03676809342521 0.745385245871488 1.34740306728542
8.27300477988517 1.98238884801126 3.38072015176636
6.12424976681369 3.19203579367394 0.367331180851172
8.78444659953075 4.43680280438729 4.77616787518515
0.296951906817134 3.56428396577814 2.66328418409931
7.60068301904435 4.33783406294802 2.10533347711755
7.35957884065696 1.87127626248601 6.00729509070909
4.90685531381167 1.25815883425523 6.19685922562639
6.33975712961699 0.802517301502976 8.34966422037679
8.29180583377507 2.23555545710344 10.9571275930549
5.78502667578533 3.24124023923348 7.59589421065033
8.87569076990228 4.70346394576207 11.7628347414890
9.75692971128578 4.44008132476137 9.23309233676409
7.16751350940293 4.26089436395248 9.51695900824761
7.89764889895810 1.21539585688376 13.5239163525456
5.35702034433476 1.19393746042673 12.9528868392070
5.52202598785381 5.60687764853651 0.841969959068359
8.53602980425524 7.10097414832170 4.17739832749650
6.21995086707205 8.20790624920912 0.390162784492464
8.67934778542842 9.71416535147511 4.64379432360787
8.99796892140319 8.78584823026733 2.22953999911990
6.58673778478314 8.54124720064946 3.09701230547298
8.10632723005369 6.47210638926532 6.49939266442593
5.73797397956731 5.72536677615503 5.26414766334675
5.78942060773573 6.01327205233562 7.76739584796477
8.31494966906838 7.16833760997310 10.9902242500482
6.07243983603206 8.19224437626229 5.94268715143603
9.02699104104662 9.57681641590955 11.4261476515427
9.25155581143852 8.53819066984619 8.92672665950317
6.71317798708881 8.88734460228506 9.94874654894696
7.64093619361285 6.56808927909347 13.4492264210041
5.32095927702972 6.91764126521893 12.4079717495341
6.92180594364284 8.22764175748300 7.71916079010506
5.65376384355876 8.15996515952403 5.01004861412598
8.80016051491458 2.48796721393651 0.819202877706279
9.50734990532064 3.78626655438358 4.96102826900131
3.17255143372200 1.35244026167435 8.63808210116146
2.31050974972152 7.27786456137192 10.3577274264392
1.02191441564582 1.34664962488470 2.45211187501994
2.42964522547886 0.641237571965455 2.012942476897037E-002
6.40011802576565 3.86526748929926 11.8878307842201
8.92529913621536 4.71585512764054 8.70989965929578
==================================================
Total energy (eV)
--------------------------------------------------
-775.941937209787
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.878185143180440 -0.635053039632626 2.23009889653680
-2.54216906898019 -2.38595743634635 -1.10890146766508
1.01725773610759 -2.58733670447594 0.608697587623784
0.374416331155904 0.815004915819931 -1.55273457400942
1.15712193804399 0.194862054270045 -1.34019830189805
2.34660419556355 0.334551759825964 -0.663811756877684
-2.21356962164168 -1.20926568368449 1.77342094231153
3.36042323945144 1.07609624789620 1.79169013433176
0.282112828483039 2.22343853246123 -2.01912425871646
-0.412127253931310 2.17696162414994 1.83330522429886
2.17321478725387 1.649122052667890E-002 0.641483706693549
-2.44835949770424 -1.78054624409663 3.32119432638834
0.843725561865290 0.933207996551384 -1.44664686501578
-8.430649923460785E-003 -1.40622916152687 -0.330939358362664
-2.58682405568966 -9.610191640732067E-002 2.01392015914492
2.00215504371049 -0.857929967301645 0.521031998244434
-0.904794933765689 -0.135526684644933 -0.774272360355419
-1.22995944535566 0.312266144465558 -2.40727444176642
-0.402783945725180 -0.425510547296457 0.834793043312076
-0.608572335358312 1.04897246789702 -2.42110658046483
-0.378123185776511 2.07856009885872 0.560251086458296
-5.21738345977312 -0.340304013527669 -0.745676178800613
0.605884076928587 4.21138668063962 0.267145852605162
-0.166871270162905 0.322782322487189 0.755726456702407
-0.340296143154569 -1.45358670195659 -2.17378007263261
0.153209932848812 2.70591502050999 -0.540773481104821
-0.970519076531932 -1.00286707462925 -0.476632923603216
1.36753498685978 -2.55594702671678 -0.704658248747697
0.503617614472320 2.30873299139115 3.95168488681812
-1.07230340584201 -0.201664870364177 -1.21706511673488
-1.82760616955930 -0.993249898804744 0.877631077080577
-1.23107378753671 -1.28009066519737 -2.08324825169239
-1.48564999752137 -7.67475215701479 -7.99935980083503
0.134380683414451 -1.41634044181474 0.218322586241248
-0.894811422075421 1.35131899138351 1.16997833623613
1.41795357238351 -0.683935640925722 0.353841186891333
-1.07754724530611 1.302535475575924E-002 0.726401275769906
-0.554035212681660 0.135230512575025 -9.609116052368830E-002
-1.27458901441859 0.547815948853695 0.499651956919482
2.23910770964982 -0.622655251733537 1.72405916788164
-0.342293819015197 -1.27483532428734 5.343151495264949E-002
-2.25475855235405 0.289919780932883 1.12819803762795
0.860241427111073 1.37143026232173 0.528321647146495
-8.720682767411495E-002 -0.562044792860657 -2.60827396161818
-0.867100204820518 -0.824068826615831 2.12826426464651
-0.371429887719500 -0.730266764779163 -0.468446183614816
-0.127471221751905 1.08939438220831 -1.36480156169000
3.64121767442049 0.997727426590362 0.660534492666689
-0.766562057923628 -0.731712650042583 0.939701823357824
0.274903977401707 2.89848214973300 -2.16789011444943
-0.209682032223197 -0.534257159500291 -0.188394787493527
0.791178787009265 1.60694915166229 -0.612762747414902
2.20685762160073 1.20480709304926 -2.48820140588188
1.32329621908494 -0.897282206976763 0.191000030676474
0.865116213590826 -1.49260944014407 -0.447033534377476
-1.71284679377198 -0.808445821701673 1.11530879761827
-0.425382692810987 1.75229574058650 -0.878187317609965
-1.533649301648309E-002 -3.998888293263411E-002 0.437655430593758
-3.805349633167242E-002 -1.86392757956864 -0.707214147546772
0.594731794984167 0.113365923213798 -9.058861936806896E-002
-1.74256460297973 1.22867784758466 0.836794068719778
0.537844072921913 0.177376565309077 -0.780106690019375
0.264962163534248 0.935667636770161 -0.397547222509821
2.06521163013639 -0.138511877241542 0.526526949593647
6.393319826654756E-002 -0.277559888531416 1.64038981162650
-0.696689397195671 -0.590471747184367 1.14258703199981
0.149298671631269 -1.42671428671852 -0.757340990043278
0.166075504775329 0.703890255916278 0.410508039368589
0.758847974726211 0.497437413131867 -0.651352709610949
1.76939154196048 -4.874771385555834E-002 0.529153525179750
0.386127533759452 -5.693458731980537E-002 9.752557115596917E-002
0.887707057758436 -6.905178744910653E-002 0.530430374054797
0.944668647110826 1.53391316861296 -0.788880666051206
-0.275809856673292 -0.183948773957107 0.701951611858536
0.409889688626543 -2.54502183569331 -2.15531677972151
-1.52015017667440 -0.199173601804726 -0.148576360958365
-1.06513767278357 1.03883845547032 -1.65666659015057
-0.394050613090560 0.299644470184798 6.773583559991039E-002
0.762422401229395 0.158660176189843 -1.21228554775868
-0.703352839849164 -0.332776908784896 -1.47162786004419
0.204725470950338 1.27800615512581 -0.230964944154511
8.369129527672624E-002 5.099203617100636E-002 -0.555398325621783
-0.729548069277448 2.35688529597604 2.49573890242279
-0.507914764425710 -0.121253917351317 0.598911801680403
-0.504855942363571 0.284815533990317 -0.203290900487347
-0.158687244535860 1.25564763845182 -0.327621697595493
0.446611619449153 -1.40023511329580 -4.848198874669744E-002
-3.06350066993914 -2.24700933479692 -3.43215892864961
1.75974439454852 -1.35035685136408 -8.541327704707484E-002
0.344415284728142 -0.984182183572170 0.302827514644497
-0.280384463558507 -1.21231441109763 -2.03696063996078
-0.114776308086404 0.534547527306318 5.605525677260013E-002
0.275298863724375 0.720160849617037 4.187684066986921E-002
2.28342704970654 0.222673719051930 1.98518935186689
0.564727421663412 -1.58211249946735 8.036965915518300E-002
-1.64072744669608 -0.472239951641775 0.825028873280715
0.747961072824283 -0.529789418551796 -0.342706891048988
0.432911770198758 0.392842288464136 1.60645588187503
-0.224445769976278 0.439111807421493 1.89476700974477
-0.114238704717247 7.169743212464975E-002 -4.431643096618424E-002
0.148969539785872 -0.571638573778312 0.189789153731467
0.536756575766486 -0.119586028743187 0.728111861668590
0.690100551426079 7.76265654000772 7.98416783350200
-0.928952157661874 0.484712000636414 -0.224522846730618
1.11227580168618 -5.915017261331343E-002 -0.418583471342835
1.54162076328745 -0.540643297977310 0.967351348015316
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-16.2926819266424 -6.43390599177204 -14.9939099544234
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
21.8650064941164 32.3381757764625 14.0203288035297
**************************************************
Configuration num. 171
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.127931134159415
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.85672245420047 0.149415625493654 -0.104595052483874
-3.687646524498228E-013 9.84554000932185 -0.212411197471621
-3.879864010994411E-014 8.029280319939402E-014 14.0557210396091
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.80922510419809 1.90434230352295 13.5729662812118
3.74974478127374 0.869610471060457 5.20877310049925
1.38354181243428 4.10524566356301 1.59678784181129
3.83735340412682 3.39681582940656 3.39725047866820
1.03025809099463 1.56211617684595 6.67975146474273
4.27853518313537 1.50849679009892 11.7300489449349
1.29962874967105 4.04525251613896 8.74834907649688
3.75952417543584 3.97469698701937 10.5684190531890
1.27931800296158 6.73954297461424 8.267295911073760E-002
3.92648188468136 5.69775459681026 4.97340712630120
0.650349235477402 9.00918482029084 1.99283387992730
3.35106968028428 8.23791973920774 3.30181845077449
1.85233032944642 6.49461436796693 6.76126184154120
3.70071214219113 6.49573304897631 12.1373777999324
0.674435688474362 9.03451938691032 8.26531520435331
3.39688335056797 9.87038448373085 9.19569517634203
6.38329695871466 1.53913459576003 -1.246950461988481E-002
8.43545493138573 1.46124023557877 4.89502752339957
6.08084376928408 4.24628458796812 1.57589532120116
8.69596362080245 3.14633268152397 2.27258737060415
6.15757105569264 1.76524692087145 7.06603034919785
8.79380165877654 1.28038470926427 12.1456235471430
5.84138816636616 4.56404737144640 8.52131530121984
7.66230656435800 3.81870701155397 11.0310116969802
6.10054755807075 6.72033065922614 -0.167871139881312
9.02288565748917 5.98889982134785 5.24926628376684
5.76144032744114 9.11002466366416 1.72642349415888
8.18919379541588 8.47029214023628 3.53531927401017
6.36643182392863 6.62315878892564 6.31851124992717
8.62340619544359 6.21069150650220 12.3239258157587
6.11419271230434 9.10180904599245 8.49537323975562
8.36452233611337 8.57497846926622 10.2727266015103
0.973398766565080 0.770822237399236 1.89511979275984
3.69197156310436 1.83725086534950 3.86428759366536
1.39486883037581 3.26327457116114 0.249820939461199
3.43843159666350 4.13957915497040 4.85300588875341
5.34769153607190 3.87119381080104 2.97955676676579
2.81826583225714 3.83964247211686 2.26217920001938
2.41189471700340 1.22402309277124 5.99940627727983
0.114257489662304 1.86141188970206 5.40180278433982
0.117058043849422 0.297767256267475 7.41838285330052
4.65588515014135 2.58894199621438 10.5905773509369
1.16325548891279 2.87459291695008 7.58836627510578
3.67332427825436 4.85029040781041 11.8250708014264
4.42020815304306 4.73711670630139 9.27880976050999
2.18143199180805 3.72690731190287 10.0445385813791
3.00142083126814 2.23822255272939 12.5282066296934
0.489144158828979 1.76322418683687 12.5871476051940
1.33904355805903 5.68105355565216 1.31627542501862
3.49502324291119 6.68604344722723 3.61530716597675
0.946124275136632 8.27951285764405 0.562273694052022
3.83196282409478 9.16789717663763 4.62831151300999
4.24159184313445 8.81234159768782 2.02111199986399
1.80214705698142 8.49612717713188 3.06537117717215
3.31061460614866 6.51440550180195 6.13541158409956
0.756449483396529 6.05981069622829 5.56187103382507
1.94142131958583 5.21790530805351 7.84207254897025
3.21755951423137 7.22734857719109 10.8027747145171
1.49368679349034 7.92673300217742 7.35139277562586
3.62976029440920 0.268353551949169 11.0336856471199
4.50399250068320 8.84274176816970 8.67744709808293
1.78671349963769 9.44331891156790 9.33181993712255
2.74275668486042 6.51979236913488 13.4836723421341
0.220736978662924 6.52624146907380 12.9880591684472
5.98689859885366 0.778040994770807 1.38295810615700
8.28814375513575 1.97603882864560 3.33880967433008
6.00132783133970 3.09754842509657 0.370656554930865
8.65808953133532 4.41727565659960 4.78859031816782
0.433176643099492 3.43083199013122 2.64862538686744
7.59311272030526 4.34219992890451 2.06956026976184
7.40320119482436 1.98750585217461 6.00730102322105
4.96163783942978 1.20038605543759 6.22008928141484
6.29092362749681 0.950143337045419 8.41425478369298
8.17805630753480 2.28035260666260 10.9098932270292
5.79324768025271 3.26709532697200 7.60259502431298
8.76630831103136 4.69903080797792 11.6858999898326
9.71952334687728 4.50752071873175 9.35821829127459
7.13113768278789 4.21463775559625 9.43286470105587
7.90517163069501 1.19717221873375 13.5215967413685
5.49297830093194 1.19327314147127 12.7017395259450
5.48795725718798 5.70081423145449 0.989193790505759
8.51379284605839 7.08487463873219 4.11132018502315
6.12329467699790 8.16369257409308 0.464730463639641
8.63367086760362 9.65569661136683 4.58418937604865
8.99492225940303 8.69732119250845 2.13049463132940
6.62923394034579 8.74696768095503 3.04375613769158
8.00336109696994 6.41041453258523 6.44234278631330
5.54755241222520 5.76034697246040 5.14876405814126
5.86003304680733 5.98650837293402 7.68960585324362
8.23722576626595 7.15937677457460 11.0925650767139
6.04884257778023 8.18864332666063 5.91977348340096
8.96966488633436 9.53201186712795 11.5016493293577
9.24301097522416 8.44569638954142 8.87884053741604
6.79340597813765 8.97979048201729 10.0385802566115
7.68210095360863 6.50749244353206 13.6062919456018
5.27499760922431 6.80882782015767 12.5536675218237
6.90560903492632 8.04906741206818 7.95373339727507
5.17969167928059 8.62262237261824 5.62904735267444
8.64711830257822 2.33646044999401 1.15378675814068
9.45519548793648 3.85470679833786 4.84335603492124
3.37370481382688 1.19429240752602 8.59289398514868
2.27293981538056 7.56006736526350 10.7741944328118
1.23335309889222 1.59420599650197 2.66097074440758
2.11027369715220 0.597005580241486 0.101426585462705
6.42462573022652 3.86899380538506 11.9887734336311
8.92985859324952 4.26847624832966 8.84432942485605
==================================================
Total energy (eV)
--------------------------------------------------
-777.083435076038
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.22828727549478 -0.998442948857062 -2.51431696589071
-5.380961135554947E-002 2.16537931500319 -0.307619308559081
2.46272629766540 0.711652119570805 -1.19201577195652
4.118517015969986E-002 -0.196370990739069 1.49512241720870
-1.69178617407783 -0.366560201521012 0.907062211672247
-1.52072737086708 1.75159767875801 1.92388220927931
-0.363962991345966 -0.248135152642625 -0.171570667095735
-1.26214342708698 -1.46428161320338 -3.90848729296640
0.602068941993279 1.23432740554206 0.236744738125619
1.75917871127077 0.193869197249207 -3.35177867084816
2.02508020860217 0.819593303947271 -1.15778992814543
0.947811685122005 0.903316659059239 -0.321534552764377
-1.61686201994315 -2.36717194248748 1.24117367349113
0.167538254720276 -2.36589919594957 1.76899803095949
-0.760007926758679 -1.57645467662594 -1.08705249445750
-1.54742830666683 0.238117192821743 2.36695449216106
-0.390611676899234 0.229552517840369 -0.422101302011268
1.85330754008698 -0.747376901644140 -0.781102400483407
-1.02447925438153 0.407994276274583 -1.31279765288002
-0.393959552297732 -0.199786352730423 1.17333486750595
0.719984752346510 3.26293067141436 -0.376962441858490
2.62190015912368 0.718796429754212 -0.280017371117477
-0.800612352049633 0.575150492151674 6.644865130223709E-002
-3.68224463626723 -1.40921452447792 -1.70420912623401
0.708851726077768 -0.330123689928894 1.87814768860215
-0.927919993513265 2.262138057488285E-002 -1.29207425876895
1.60399418835174 -0.425270414258636 -1.16498650245020
-1.36015897475831 3.27271506107661 -1.21887328207103
-0.341030385562772 -0.194098371099891 -1.30169968489915
1.40908836700400 0.597415834301741 -0.226668693320556
0.549122247577307 1.55212935021491 2.43851323294621
-0.678945791759722 -0.303943345900713 2.20783529125872
0.292211331424369 2.51200458821282 3.48677756222261
0.562443778421796 -0.778866893229164 -0.214947877934355
-0.134825485259999 0.721104002088813 0.295819099398344
0.314705736097996 0.973271479616942 -0.968299233259562
-1.23645031772061 -0.692329226761922 -0.160917813563472
1.30445722564367 -0.351191236072161 0.297672518117442
0.532133559674928 -0.914493167914310 0.637032094783152
-1.84511785434149 0.480604063101097 -0.991066137131956
1.72224334103884 1.32628492300631 0.290799965773011
-2.895768352116926E-002 0.725501402007687 0.149905688538522
-0.110008115996963 -0.477645419351796 0.804926666634275
0.535602472549455 2.33100220254405 2.47298375270971
0.526230446123328 0.254063790474017 0.592775616655927
1.48524553290955 -0.566236765977042 0.389105853329158
1.75476329442471 -4.086949059362389E-002 -0.111980255222048
-2.59643391226113 -1.53661221306367 -0.463540355569596
-1.36537781609600 0.388398022900957 0.348844819723237
1.04413779644203 -2.01817516359307 1.15627091178369
0.978890780090655 -0.718744970298701 1.849809527307551E-002
2.670967223368445E-003 -1.28212498787453 -0.655803699318892
-2.59148492430278 -0.547396209480518 1.55547811685309
-1.75609432755807 0.479339225278181 -9.079646169265521E-002
-0.596787976844980 1.40222842068382 1.82265821016532
0.331143382524502 0.166564551967892 0.960830209404540
-0.437246554866737 2.18925486257771 -0.743965524752614
-1.56830641499179 1.16124294186449 -0.403756652506123
-0.472110079117374 0.202125934020817 0.164037180311978
3.723785128203864E-002 -1.89492254592594 -1.70329808738875
0.675409223903299 -0.812144894753669 -1.04431623634698
0.749951388035776 0.198207456542807 0.210452172342414
1.07208153990751 1.13728755684927 -0.951018961528354
-0.702314357475077 -1.11839497470608 -1.11764201855450
0.188561926265813 7.617187325564856E-002 -0.291421297572421
-0.642995086710600 0.227048405164164 1.48826377068930
0.206785216280907 0.549902243670581 0.519360773518245
0.656983091432119 1.54927842901447 0.271440322881737
-2.90134155548088 -3.851634221708539E-002 1.56836642432555
2.07382667121227 0.442452287004500 0.329803023326380
-0.278799934399105 -0.662726022891775 0.403577530558982
-1.32550403002989 -0.981219613693780 -1.40928345155979
0.720788698507392 -3.32112705911920 0.558841640276082
0.539715164812618 -1.65053975916190 1.37806277891781
-0.179207240504123 -0.876942449128970 -1.73031484476069
1.12868743469394 2.19438274430916 2.11177473031728
0.431855111490571 -6.631083472857648E-002 -1.15252574770200
1.11351740677226 0.453088762154806 2.28058758304225
-0.675693473955612 0.602320968740234 0.116663431186073
0.677805622617279 -0.492542628437685 1.16065198764323
0.943818274188596 -1.40909001945005 -0.175367195595093
0.691592024800563 -2.99023097265507 0.694597760174694
2.100672793925133E-002 1.60396572264162 0.743492877614319
-0.699307006691536 0.603526609325054 0.166810802333754
-1.778216217296840E-002 0.132754758981667 0.775839978247543
0.407954847028621 -0.154204422300808 0.623277781496333
-0.249810661652678 -0.137845320804498 0.107442885036307
0.594247005661496 6.825340890881312E-002 0.148737489134417
1.652055263570610E-003 -0.654842791977820 1.29737860692614
9.529496598194824E-002 7.341134826145675E-002 -1.18993018615053
-0.549253801431703 0.742679298235947 0.227089499252290
-0.111158466130196 0.959902380386906 -1.56798923813797
0.197249393972953 0.640048169183280 0.707448877011293
0.112973865696990 0.517001146999315 -1.03369117240076
-0.166268147172193 -1.55110218721637 -0.412756230444699
-2.12407772811349 -0.201111475374274 -2.03344784950158
0.341409870428525 8.646740379061173E-003 -0.525734198833960
0.956069886576796 -1.21411948273018 -4.261415956566383E-002
0.220520154776169 -0.506062836074116 -1.80954933321590
0.239321480952471 -0.279864345045447 0.169991323222039
0.123739823645461 0.783840055389920 -0.507442537918556
1.26988066077743 -0.305913342585932 4.341821779091254E-002
-1.28715294623435 -3.66983959750877 -2.75363851405553
0.378850660637055 0.211722762835464 0.148762968800969
0.955802203189849 0.131084007028829 -0.924755861719841
-0.383553894191476 0.247300807834183 -0.143833476469369
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-1.34032305153256 -17.3608744676040 -8.12884548811599
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.95507714773390 21.5684972673124 0.824897042189887
**************************************************
Configuration num. 172
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.127931134159415
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.84419893124155 0.158775222580447 -9.299178623195881E-002
-5.006803112144715E-013 9.86071266821098 -0.213869601389550
-4.498120938615762E-014 8.392423259870296E-014 14.0688718884185
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.73012669500955 1.94327661416771 13.5205283984193
3.72633910847867 0.968813893784566 5.21481522958304
1.41714219485229 4.07773684822502 1.64128095171193
3.79199957200347 3.37966009658136 3.49780014973761
0.946852556325526 1.55137214545763 6.71432351046034
4.25188757399889 1.61719995850735 11.8405495554765
1.21685701134285 4.17578238641507 8.79739687011380
3.74215579950248 4.00323154559330 10.4938528717736
1.32870757221833 6.76640613562088 4.535715760098261E-002
3.89642863846182 5.74714165096382 4.80858593927468
0.620261677550736 9.01027457980262 1.97236641732312
3.38893642218826 8.28383886794025 3.29393476436848
1.77344909749503 6.54038482224597 6.73844224397190
3.71308785651175 6.46316675530740 12.2048194426750
0.601383443363990 9.01801930679553 8.22722421334814
3.37580386766016 0.127527436367340 9.52004776859700
6.41139431876268 1.51699730933201 -2.929228171438434E-002
8.44218920587921 1.44747044626243 4.84641374410662
6.09589368195947 4.30404576957020 1.64335291428034
8.69511659369686 3.16773502217486 2.27170534502724
6.10299671860202 1.84408580713412 7.07376547467072
8.90900405306065 1.29273003747540 12.1579093183260
5.81327119938319 4.57145647196277 8.48141155936149
7.58876336937666 3.74741950920938 10.9460878727827
6.18397933974350 6.73679149217450 -0.155383594607107
8.91489175362304 6.07284216030006 5.16882131192214
5.74263031564146 9.15246041279749 1.72127619820642
8.16178921706587 8.53216874611406 3.51314319373961
6.32138802528246 6.62607322043880 6.34113274345628
8.67959979145582 6.33588275746866 12.3857567905390
6.13961259591570 9.22087970532748 8.65115581411530
8.27437387292139 8.59008496959256 10.2687083858042
0.841287744597333 0.761910112667731 2.01391180592351
3.72846026586373 1.78351219486768 3.69702636162337
1.31977663447251 3.31014138949672 0.247994625640894
3.53131213089544 4.17630379950923 4.82410980039956
5.26900495539710 3.88857464943124 2.96213260684171
2.85842118255434 3.85630657775553 2.27921666589488
2.42312604505237 1.19447443310026 6.14480664486752
0.153977548115308 1.83369916898063 5.32796546431352
7.740550486770781E-002 0.331684058955793 7.41303659245146
4.66586296930337 2.61905257682996 10.5831785613643
1.17706460255767 2.87759338704173 7.70368202740868
3.59619011996503 4.88957568883348 11.9015722850223
4.55651942257535 4.80691599800010 9.39732218732184
2.22707483452923 3.72017538499191 9.98417484005530
3.04478633743298 2.32247296006932 12.5658501766765
0.447455790516454 1.74342897660268 12.6071881603853
1.26751682938837 5.68822233781341 1.27343823076286
3.54826633827676 6.65650510594589 3.53842119859542
0.961361283484317 8.26440148263318 0.483680189598075
3.88992915611979 9.19401938988946 4.56519795985406
4.11635125051671 8.99149197890740 2.05138401534628
1.75862922224535 8.43492679070560 2.97070045849953
3.31883261235975 6.51955137092620 6.15772018627337
0.667110958227452 6.10926462723598 5.63487068229513
1.81487187993503 5.39572217101292 7.88004176597701
3.23692260182940 7.35860976695714 10.8644551933158
1.41646531272625 7.94669954575675 7.32357052674238
3.57195091936625 0.340510212662431 11.0989831125088
4.53120751541820 8.81141380792031 8.80845569524162
1.81151262166010 9.51224917441595 9.28479192388312
2.74510845925759 6.70499053591970 13.4687356881914
0.304778935692079 6.37993927195164 12.8818760331848
5.95567860196090 0.902669459907655 1.43481527172354
8.11178420888143 2.03451893017400 3.36234869140133
6.05170134235543 3.13982416621173 0.422344385120812
8.73543323426744 4.50026720124900 4.80941894817443
0.404855834032824 3.35031457727027 2.72303740498270
7.69552643107064 4.40347234876678 2.08728481151420
7.34993406019218 1.86717112162332 6.03605999108546
4.96768787552322 1.20056227146901 6.20960517083825
6.40927470002804 0.806709785732449 8.26491240078490
8.09115888080399 2.11625342660947 11.0102039423660
5.64129889121124 3.34798268036437 7.40340778778863
8.60889074538161 4.79333468472437 11.6931017690527
9.61153686644798 4.73271252236899 9.28209945939903
7.11735775829694 4.43088266311825 9.48540847896403
7.93520050176058 1.24353977187723 13.4758640200319
5.53747129356400 1.19664267470141 12.6484550708989
5.56488949756895 5.74188883733397 0.966647236697405
8.51195210048411 6.97874544225969 3.89766022531522
6.01795005378914 8.24949644199277 0.495701408335134
8.56179107634123 9.64337465114255 4.61809485073757
8.98318872034618 8.66909468678511 2.06247203336117
6.63401204059725 8.85363355899683 3.05722161175269
7.91333790138221 6.37643366930384 6.44957927674141
5.53728813174389 5.73535560408789 5.26139111892631
5.94494390299076 5.93747135714307 7.70406652959397
8.11156348415147 7.16989484585702 11.1080644331610
6.12582592024981 8.18923169402304 6.03847285280551
8.89164621063943 9.71384688249276 11.2993573197931
9.32414056189981 8.44348045926839 8.97262767427053
6.83207994072023 9.21010356392258 10.0663602398517
7.79080058051594 6.38205040657788 13.7015283815552
5.29793963901558 6.77336370488570 12.5626122133463
7.14654689557900 8.38773155242662 7.74871334927902
5.23323219700209 8.25629213495766 5.51031563033443
8.70575164210932 2.72994962582699 0.857557201477212
9.43183780419194 3.86258026688531 5.00807104274242
3.56656856852420 1.28834866647533 8.44467561795645
2.46135811994219 7.98230096475457 10.9436967439770
1.08694119818946 1.00590093273114 2.90759710498615
2.37030173714180 0.863734272189975 0.172056214703409
6.48490695827611 3.94532131767578 11.8448849114693
8.96759357197350 4.81212346119743 8.61567644317201
==================================================
Total energy (eV)
--------------------------------------------------
-777.099371507746
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.89112993327648 1.45124652974797 -3.515871540527881E-002
0.392030095435484 -1.20035394118382 -0.642889422520525
-0.277016803065248 0.987944862403802 -0.295584027265724
1.46871695991387 -0.491906557286339 -3.34952178722054
0.537098878455416 1.55275452667184 1.35825046057035
-8.062173494250879E-002 -0.258442901469239 -1.80162275213979
1.14330427304870 -0.847919003521986 -1.83735699230089
-0.244435873205888 6.136996895715365E-002 1.39831763857569
-1.94866133579815 -0.484476102927846 6.983457951898488E-002
2.88041392113930 1.23050111564878 3.55125423239361
2.37874961698898 -1.46171550648734 -3.46019590619803
-2.08814746841235 0.303197518178089 -0.183748382526620
0.791406156068783 -1.89431483185825 0.272948943392258
-8.201657813371491E-002 0.987679585840818 -1.29298338246276
2.44992679857587 0.320668626569399 0.196318584337408
0.845840308558840 -0.586478987257533 -2.25491791055638
-0.304816872723284 2.43039377767180 -0.157923028531402
-0.519994911345667 0.159972875986366 1.33258488538883
0.982708905977237 -0.727077864741597 -1.92148068169925
-0.287912628603862 -1.42149781688223 -0.566832160168506
1.44509228761254 -3.165243277097515E-002 -0.246256677030161
-3.37012079425187 -0.175865251043662 -0.639084116847175
1.48037470798341 -0.276763143782944 0.395035253094317
0.456294729541732 0.529967631670157 0.497951879284474
0.316839237644459 0.666959364880373 0.451690150588852
0.670458736206750 -0.730407224550976 1.16082265035172
-0.954143158441036 2.72090641332468 0.967559003552276
2.952867464895085E-002 -0.529023730663700 -1.35986768785424
0.455866886569141 -0.796967272204925 5.459069819453381E-002
-1.58625702358635 -3.38761794550304 -3.59932511048511
-0.511704787839262 -2.40104792758102 -2.48613151221521
1.99080952689564 -0.402593364569428 2.19183580023269
-0.570685030237979 -0.714392997696624 -9.487820678152852E-002
-0.230608828161892 -1.32836397771081 2.60993513077017
0.257408275524425 -0.627258763131348 -0.564523717026806
-1.28787345330586 0.706330026866947 1.33569349847453
-0.369602928361843 -0.231302978724512 0.309514637142750
0.498242032814463 -0.133499296597967 0.423243916684472
0.269017435397431 -0.465154016221229 -0.436309982312558
-1.91584666303110 0.296613766813708 -0.550886594744217
0.867504024502630 0.265852699635249 0.737540093046239
-0.739186999082168 0.475145215813347 0.922274873858285
-0.841816249158926 -0.862590263326334 -0.373257912716718
0.464622968293313 -1.29460827445422 -1.46827732604731
-1.28476936853713 0.776381874147878 7.413253152793303E-002
-0.522852077206582 4.962861859770858E-002 -0.246101811751772
-1.48735886262756 0.860829171198168 1.32325985816820
1.05784571981235 -0.250897493961695 -0.311772539452321
-0.543194615095442 -0.737965556509418 0.656513994827722
0.338816604921154 0.832824193068040 -0.792892647365892
-7.197209285610734E-002 1.23053168737646 1.22407051855222
-0.683273411663196 0.601603746730215 0.660600529954827
1.35313822736777 -0.432718812441368 -0.487061231728927
0.724193354752619 2.631869322652103E-002 1.36755833660152
-1.20806553401846 -9.628000883005224E-002 -0.958367387129226
-0.599560828245347 0.193072086254115 -0.578096391146862
-0.235670898212930 -0.442433456417262 0.837167566114326
-0.480069743224971 -0.232099771573995 1.26376619203203
-0.480619213635586 1.38042639113611 0.127702808193456
0.540787835661863 -0.125673699492886 0.454485343147214
-2.238857861903979E-002 1.53958696677201 -0.165129743487511
-1.19028034807773 -0.123900964009655 -0.938568643114372
2.32784919816946 0.441958820884325 -0.299911070319523
2.89128782776349 0.786789053035320 1.02474356615373
0.267704235187056 -2.24113987312345 -0.443274528827086
0.368032077001932 0.147011711320588 0.207573413148498
0.330102410581404 -0.277519017235466 -4.614694691470709E-002
-0.521227926800378 9.649984972327258E-002 -0.299645894804000
0.163278949355628 1.44011882162968 8.869565685888087E-002
-1.65183976158899 1.41763561187202 0.410509444724381
2.10062098408394 1.364711293068628E-002 -1.40830631601397
-2.37324807928829 -0.714414173709900 -2.04070543988156
-6.047582479814486E-002 2.34795924961908 -0.240670547330153
-0.173294248950379 3.02776714800328 -0.911685249573959
0.315635535082323 0.271922944115806 0.938917936298456
0.340001576767587 0.207876579897722 0.846843382820787
2.12335794057732 -0.534588192866181 1.40202378783857
-1.895108433142626E-003 -1.41656745141120 -0.252370661491412
-0.778279633861930 -6.956746519301520E-002 1.32199459169849
0.988520144845726 -0.357990950947203 2.32688866969181
0.433460110658848 -1.49643743647161 0.939498889072484
-0.591102768391651 1.10472587959718 2.195433777186858E-002
1.18679000023852 -1.89527447751422 -2.15174881827131
0.251593571488226 0.620004107140748 -0.172500014900972
-1.58486854983393 0.168660051719198 1.85828374098632
-0.780260961031150 -0.325232202838544 -8.977489819479902E-002
2.24354330478073 4.456563602513311E-002 -1.43323199268220
-1.55615892936358 -0.133932798704575 -2.34225573698784
-0.768394665778501 0.693372486795540 1.41341988274845
0.389436623521127 1.75542677458644 -0.711577622601450
-2.83500760047215 0.840564559913811 -1.98487551407515
1.44169091575985 -2.11307419993944 -0.390561627392556
-1.85319211058061 -0.254553256187477 1.35126445011627
-0.502475985218460 -0.136586184601609 1.25958048582571
-2.40414676488295 0.784027901392081 0.991033608822538
-0.346860523216765 -6.307956455085845E-002 -0.112850686266416
-1.21370195332791 0.530190973605651 1.68392476582931
1.62824537443028 0.654931024205822 0.894769779591938
0.143535318173735 -0.550374364334151 0.576463851252057
0.570921301840213 -0.123245129001970 0.142087388835618
-0.304607596060332 -1.02776435292655 1.48225122718262
0.950003007298194 -0.801253323816932 0.100818405798064
0.444796414414685 1.19685877934577 0.763951000726693
-0.443410895963574 -0.507903014674066 0.381398326352704
-0.963547650425068 -0.438836000725254 0.277784185519373
-2.13832284787531 0.410740003207548 -1.49624629043716
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
4.99890600767226 -23.5054668751826 -15.9969013112291
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
9.60043281878114 11.8758398756645 6.59771362560475
**************************************************
Configuration num. 173
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.127931134159415
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.83416935401933 0.173636825511160 -8.106949128676541E-002
-4.979070104556249E-013 9.87237049107386 -0.212273284838281
-4.503384696960736E-014 8.397824515272531E-014 14.0806362129122
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.71724901967805 1.95360388549930 13.4800348324320
3.61950323529265 0.994808391254919 5.19730774192054
1.39582082991360 4.09500743794809 1.71257951104743
3.78949547975934 3.42081778625179 3.51292106676471
0.919033679712137 1.61626034463895 6.80170577605286
4.28592850836956 1.70477060743548 11.9512497883131
1.29047911661155 4.16385852024585 8.80033128275451
3.71262073589182 4.04618715258731 10.4840354770040
1.33124640489157 6.69720991620549 -1.281719852414967E-002
3.93002391539883 5.81801079594389 4.91587598184974
0.733150715531008 8.87432418384500 1.80020651810469
3.36939842545678 8.35987367589195 3.33622330764704
1.71986348059332 6.50900967482916 6.76316841471261
3.70427133769129 6.53746463055539 12.1547675645649
0.688366366241001 9.02050373044657 8.24234848736374
3.41745755038299 0.226151139969684 9.53509105581144
6.40518672919545 1.57392157159187 3.953617609846365E-002
8.47270753027259 1.41773396027618 4.83950160730992
6.13013913431425 4.27110930569590 1.62747439325274
8.62642677848194 3.15970988546342 2.26473771271508
6.19256520562014 1.84325482266253 6.98896588241496
8.78827935115402 1.33151956082942 12.1071218715950
5.83970979007559 4.53259229290148 8.55346888840161
7.56031608512356 3.81144676119277 11.0769021871995
6.15252575450409 6.74440515511534 -0.159059640188448
8.91483065917401 6.07693549916533 5.14780626403632
5.72165249706329 9.18711569146255 1.73569164812966
8.10757881835234 8.54080936126668 3.47550777560888
6.27948752209153 6.68195355367634 6.39388458624527
8.63621382436283 6.31188161544237 12.2901108778773
6.10328696149158 9.26861907603947 8.69079487136625
8.27683583182220 8.68356504545940 10.3525742520712
0.754815070051640 0.701927740681211 2.15647541467124
3.71219842777200 1.76440170105876 3.80832819915379
1.34280097342811 3.26619529447272 0.306107010053535
3.36196851140672 4.29194395377870 4.81233324392900
5.27506741736903 3.87645134849986 2.91597396342670
2.81498566506326 3.91752708302470 2.34055984157150
2.36890667074482 1.11604975359750 6.19964882732736
0.177538444258816 1.80045473944886 5.30782534127295
0.139122321039418 0.344185578370958 7.52577276756942
4.68519191987466 2.72345083946540 10.7314624178895
1.16672520792317 2.86755267662732 7.72394562371696
3.63706689362915 4.99477221744549 11.7541866663138
4.50198030903454 5.05393969373746 9.44004632144107
2.32768136716676 3.58676977799444 9.94200950604488
3.01374809856076 2.55657930697697 12.6190917467812
0.389978802893744 1.64554071279063 12.5284787648312
1.24481948291391 5.69812972278933 1.37164725782904
3.67089393639925 6.70607390942950 3.56240519712326
1.02193154248011 8.35825374471589 0.383409129592911
3.85343261607231 9.33511492046441 4.62798753066287
4.15913680308982 9.04277120571012 2.13077583407348
1.79940272543609 8.40653526132462 3.02240162526661
3.14029977817120 6.60302676644733 6.06463627837445
0.583977045965299 6.11723261081224 5.73764401892937
1.88222323863643 5.45633689569131 7.99806221502379
3.27456336996803 7.26729544116970 10.8342599656185
1.46490376501875 8.00192326717664 7.30178952075316
3.66291849023558 0.418267829762393 11.1565704031166
4.47144296888214 8.97879284682034 8.85774251022448
1.82472318223119 9.59611706205464 9.22396137514363
2.83866503051728 6.76715468543251 13.5460397346541
0.316376329730649 6.35688838266434 12.8648761482949
5.98217448244153 0.838756175794042 1.47786659743150
8.11561831997145 2.09172101788240 3.39639929205607
6.06107943491183 3.15381796247846 0.420641277613930
8.61197693479353 4.53446222024904 4.76181171663855
0.294443235789564 3.56301051438515 2.78182109416949
7.71118119191468 4.46166015914770 2.08698892750617
7.44840811634509 1.83099110051135 6.02094553078707
4.89288911589063 1.25229128467253 6.14585661265854
6.52347617750463 0.792074531871768 8.18333739617714
8.02894812782575 2.29108320879660 10.9996941139741
5.58179931318667 3.30213626653244 7.47308327736959
8.59315495708392 4.81259869636204 11.8196895591780
9.66119492238532 4.84213508804490 9.20238090004328
7.08984688666381 4.35307231866012 9.53920300077687
7.93054176366814 1.26112004075210 13.5977212599536
5.46523231637790 1.01150420676952 12.9251103487696
5.64857414045325 5.66237531036945 0.948584992703396
8.48702038156378 7.01868454829795 3.90421506920167
6.03347449099653 8.20963323083227 0.447319536890648
8.45229349457376 9.63898707670333 4.67784485946861
9.02833914277695 8.72001502301024 2.13291540043974
6.59898727967805 8.71183570720423 2.99991139103307
7.92907517782521 6.47594850837302 6.37720088405489
5.50949695814838 5.81534793289358 5.10241621768858
5.92386802053910 6.05172437712512 7.88493673195497
8.10423161975549 7.23852047844118 11.1020576064927
6.03808492259752 8.23669542456404 6.12869224768784
9.11510151304647 9.74268120763403 11.2576834056283
9.21153152528719 8.47740448191441 9.03534948738243
6.81453176048488 9.42226519139816 10.2732240928426
7.71000060302883 6.33894034710891 13.7488884270975
5.32003699533825 6.81141280670041 12.5330715471066
6.71954230358381 8.09413310923296 8.24942975702852
5.47036635807529 8.61415849643057 5.43703166364947
8.82819233374156 2.50534310632146 1.00325266596077
9.46660982609229 4.09781861970609 4.56158428326687
3.47453954098686 1.34008348228787 8.67828475908160
2.44205166112491 7.62998103212307 10.7410848270243
1.41838276971495 1.16090073887616 2.57433241065347
2.01172929505539 0.701675916589498 3.775901453289078E-002
6.28179546332923 3.60055360206135 11.8165393583317
9.10273292384514 5.45477244643870 8.53499722452228
==================================================
Total energy (eV)
--------------------------------------------------
-778.053513779039
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.843791175694233 1.17961126982273 -0.895535913616138
0.612590160888799 -0.451322451313556 2.93744516903483
-1.22059558476030 0.596222799929171 -1.58394494395115
1.15948841998089 -0.716579563966921 -1.26419128024720
0.292825648316311 -1.90229827617186 -2.37802614574264
-0.618156949047154 -1.30432933709153 0.165755314407802
0.181435920026048 -0.656602112251409 -1.70446227281986
3.07662432829609 1.53334627435877 0.353259752093405
-0.485770758717220 0.739651561985248 1.85597071928225
-0.424904895043283 0.981347523911848 -1.09455097454859
-0.552189527851330 3.53403875773594 4.96670892662786
8.900199818893499E-002 -1.42068487133105 1.46403811605959
0.434631010447014 0.201333782312044 1.76708688680919
2.17576413864959 -0.754987268123462 2.02648672662855
-1.49138867069431 -0.348682108034049 1.55104892508104
-1.94796362384869 -1.07317433988756 1.50965155055034
5.442128562496570E-002 0.273919711325152 1.20067660123054
1.07786947212030 0.212560416389073 0.255351095132169
0.834632539569288 0.882237541796471 -1.18950846901425
1.43864362540308 -0.610977713306194 0.789676009856385
-2.42298263580480 -0.896786982609295 -0.685154357724031
-1.84595418567908 -1.16531354601090 0.712691394013455
-1.80783054217369 2.15559730841058 0.185611373459416
-2.04755701940349 1.09898424073441 -1.05040996612653
-5.982553314575529E-002 -0.427549289147602 0.338531506656286
-1.41216649037892 0.361870005241889 -7.024610443556917E-002
3.761008709182891E-002 -0.951715067530735 -1.77933917286977
2.16719447055935 -7.433081034107890E-002 4.036274251203720E-002
0.592980250249040 -2.31609955704369 -0.302957949947352
-1.23467740774431 0.515342219281832 2.94815365560887
-0.433598630827071 0.490171988570633 2.27565468734788
8.021076839189486E-003 0.758691705114674 0.746800907443827
-2.83278064057346 -3.05660538273774 -2.26662196686974
-0.478349956933556 2.98300222928906 -1.35464848606502
-0.241033551387456 -0.154733870405607 0.348718612245646
0.266892873202491 -0.341536090215263 0.246781860151058
-1.33841522369498 -0.945344017608712 1.35559256962129
1.46789910238948 -0.886938308800575 0.545776867085054
-0.446478044294921 0.368419129179299 0.248372235745123
-1.40296700994917 0.136839332265851 0.966022446412812
-8.407632895871872E-002 1.32503090389340 -0.210066071973712
6.204226440568630E-002 0.328609500236275 6.537353637232914E-002
-0.295413549818369 1.70711522330054 1.25077728603550
-0.561304927256951 -0.978464778102239 1.38769424129505
0.447184570726380 -2.62790140592080 -0.616228962078686
-3.45436654422149 -0.171754855784864 -1.49279325837203
0.483492904368856 -1.54432671372353 0.501647689782392
2.96581187297726 1.68175016919540 0.997058546854283
-0.430899278811126 1.26672570835781 -1.91648302487183
-6.336267877116013E-002 1.68790864478333 -0.304924887469015
0.913590087206187 -3.21870582591146 -2.72527345102923
-0.745028667838616 -3.30175797931688 -1.35292096321884
0.328030757515097 -8.715541435866025E-002 -0.989287775270806
-1.28505654096270 0.215131951470428 -0.856404626117074
0.842744962832165 -1.712509777202541E-002 8.053321047132243E-002
-0.165471717285541 -0.544715851999342 -0.873946368857650
3.026099319342690E-002 -0.338295915109572 -9.560981418928211E-002
2.08802786605500 0.254804768965415 -0.664769679630421
-0.355663217863745 -0.760532627687150 -0.214438466161800
-8.046492360886497E-002 0.214545212223836 -0.184777938559239
1.56631616708886 1.652237047512726E-002 -0.862451029099241
0.878049149949132 0.107179154937929 0.863763787540479
0.839553888183275 -0.112673780488621 -0.937851075709867
0.707885682688930 0.317041969736322 -1.533962922363256E-002
0.709429595879636 0.268646009688735 -0.830144620341258
-0.250304153784198 -0.400292552165422 0.459018654510981
0.330706885637789 -0.894353760905176 -0.348491580568022
0.707795613784797 -0.232905186880811 0.381859925697147
2.041225391948499E-003 0.117304819494050 -0.133823102845047
-1.63017785161058 0.215772664601983 -0.191601904467753
0.506420651232009 0.974540633967441 -0.272523651427995
1.43340236063195 0.906451645599097 0.527671121745129
-0.328705269167106 0.443279462992419 0.114086413803252
1.43114581886515 -1.39978774782013 0.269033107181804
1.13482517827942 0.505998208891772 0.884469384767264
-0.228674897420256 -2.23086466863332 -0.985019571029192
-1.55981198654982 1.24503457443005 -1.21045761723135
0.901166239884708 -0.853118654335172 1.19012338202471
6.787064501497714E-002 0.115145581984589 -1.43858742722194
-1.85149157949460 1.50198697031080 -1.11844955514329
-0.781858249851740 -0.235361013864223 0.340390066757874
-0.137184198738441 0.476854318626902 0.180352676243935
-0.149819825412517 1.76990716788808 1.28442832769371
-0.114058403019050 -0.136044958590915 -1.33614693878815
0.114325924474016 8.071141553718147E-002 3.232812101881150E-002
-0.929304087804887 0.125604706483720 0.470020390560623
-0.645896489473222 -0.143887699076241 0.253131588453042
2.19173351013987 0.785218788442640 2.45126059361283
0.455880675190293 -0.265251432854770 -2.07735674009090
0.212413639248732 0.589454487482849 -0.245685457594668
-0.218212206462611 0.879373828077761 8.940159759702053E-002
-0.198459730730413 -5.408202761139765E-002 0.673453746642398
1.57017717062428 0.525912564448023 -1.59151854211110
-0.579894880326741 -0.698985041749361 -2.15838664985861
1.47627788566876 0.514254875701634 -2.71206527753082
-1.35330628602327 -0.347689600714081 -0.408445746403764
0.733012502527067 -0.778549806479936 -0.325625583809004
-0.531112401462758 6.927726274992445E-002 -0.137207360305084
-0.202184911094349 -0.257073886740126 -0.315964041324212
-0.117351579085068 -0.333861838068234 -5.455705062001923E-002
0.253061131157312 1.26746994298493 -0.565542234553139
-3.08852950803651 1.65985733334321 -0.502147987810464
2.89664923965126 1.54168626885127 1.75372366735797
0.491381133512907 -0.317345125921419 0.299382082058767
0.548759682554027 0.902650614581713 0.261233483050547
1.70705949193642 -1.87629008804129 2.00457577652419
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
4.64012349917611 -15.9190656697904 -26.6245202889032
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.940064987398615 19.9422844268784 6.20127669632808
**************************************************
Configuration num. 174
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.127931134159415
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.82733479228667 0.197366497638324 -6.435430695388268E-002
-4.968978951898584E-013 9.87894914922133 -0.209116410467784
-4.527293730742838E-014 8.008095074856711E-014 14.0849637167346
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.71714605744962 2.00089274239361 13.4419540556854
3.60710211449772 1.05466520585678 5.27762997794487
1.23650246774421 4.15125618885276 1.65152407984854
3.80852197378225 3.46772976967714 3.42537493757013
0.903937754782890 1.60929827632305 6.81279695537914
4.32263997703582 1.72436788794321 11.9417209864759
1.39604535267783 4.16603103643447 8.82640338257624
3.75638622354411 4.12466505975873 10.5395619646410
1.43680809910294 6.63207511756142 -0.103831905404701
3.95733839595090 5.84815340096018 4.90888744520549
0.716377079843127 8.88730115487847 1.83668375988158
3.39187149370371 8.28459681288293 3.42442481350562
1.71176414416260 6.49441716843462 6.87524043002041
3.79543722559538 6.59239552539725 12.0843277366001
0.713325134211145 9.04542534231472 8.30012059418753
3.43108343927741 0.246873444343539 9.59661333830068
6.33672752785596 1.63957420417424 9.842446433946007E-002
8.47094862043641 1.49287278376029 4.84623239755189
6.17517116147526 4.24375130613927 1.63040978777307
8.65467621931678 3.16663897446646 2.32152020215515
6.16480023958066 1.83948243543083 7.01294013945737
8.70527584481410 1.33998248181512 12.1322709038310
5.82066103905294 4.56217928802091 8.65178549314319
7.51436538306744 3.85797578154956 11.1482509130683
6.21030059364908 6.71463683924516 13.8893178300463
8.85859773141451 6.06062095812097 5.16786336634669
5.68667838448415 9.15199694490884 1.67374444329174
8.03895990413462 8.59687586646431 3.46709482723035
6.28774262712892 6.64251179305914 6.40755464520953
8.64907885281852 6.29768704866536 12.2992948340208
6.14353854359016 9.29957165429750 8.80508903934113
8.35129156849080 8.75431463209549 10.3916846508049
0.856414812939655 0.628415546416465 2.17609261328782
3.67486887798931 1.96663827383648 3.87589530573016
1.22413517497241 3.21619630343070 0.376219261885573
3.35245645695754 4.29661406465553 4.78269525837237
5.35597034771574 3.71617642959534 2.98599226795332
2.76130810506562 3.91528807251898 2.29479260291569
2.32835371247846 1.02898423423992 6.24140416118688
0.170555951866011 1.81505368379918 5.33712327711639
0.132494664823770 0.466061171838442 7.62574003843962
4.73980347772903 2.83353770484190 10.7668391404872
1.15495888533545 2.92409318364068 7.75760684487629
3.58244567314643 4.99883535119046 11.8245594013057
4.53409531109117 4.94410916566545 9.41407355082385
2.28242566154855 3.61907184634447 10.0541951940196
3.04205726965938 2.57617979536782 12.6780919412214
0.380667847583065 1.76627290444331 12.5871285645566
1.08726526753449 5.73276887381346 1.22296297406688
3.79660637033062 6.76307376475468 3.58150403289814
1.12733405740254 8.24341086072984 0.279567164909229
3.66320364163219 9.26482725104762 4.65641402049491
4.10428677637269 9.03345748017830 2.08827781562665
1.84895422976739 8.45527479784626 2.93004469083705
3.15069285933649 6.68827782419577 6.07253488861504
0.590844313546865 6.15079222934503 5.73114075165322
1.84927503668135 5.44982863329089 8.04396426725412
3.31018085024274 7.29977195693416 10.6635001496061
1.37798221939627 8.01341958834736 7.34463661982520
3.63724975739535 0.462404843129620 11.1554001750914
4.54680940509149 9.13380377726340 8.79777900265451
1.91130835629403 9.56000913650632 9.25493104212077
2.97081178875045 6.81882163776691 13.4117479205437
0.331629427543809 6.47301222306943 12.8574547831153
5.97239965399994 0.860125315649924 1.44543208657711
8.11832190159644 2.02504996773756 3.38067942093776
6.05900614313195 3.13637735764898 0.397594002628254
8.64793239819430 4.48709999963401 4.81537990882929
0.246449651419284 3.63665216697605 2.85756741444398
7.67800456202679 4.42223627100004 2.11719458255196
7.52095297616240 1.95828786651542 6.05245797980485
4.91991479068797 1.38607454842189 6.04163193769679
6.52071330709222 0.832171416315127 8.12711600336946
8.08615894012246 2.31349432371537 11.0030193662722
5.61001723148944 3.22704732147133 7.71188213643818
8.64080795106082 4.76287461683505 11.8232261122463
9.73672076125464 4.78723192826958 9.24950972726156
7.08717615186403 4.21098069675035 9.63130501693333
7.81880373589662 1.27533953515352 13.5253406419015
5.32276151430893 1.11910741919339 13.0254713136472
5.60655591660718 5.60988344826799 0.916688183013827
8.43527373844483 7.14885385650592 3.95291163406830
6.04905408005267 8.29690628300104 0.343780705920913
8.35439316429007 9.68157275270481 4.59185721279266
8.92274538386182 8.81747517486094 2.01744031626106
6.43205385778086 8.67266448139970 3.09428494751331
7.96510307560774 6.58051300403232 6.42564484187341
5.60537603463560 5.77229667195176 5.27521610133374
5.96328754516516 5.97846746671084 7.86256298861346
8.11606279606692 7.30456247075584 11.1722661831056
5.79572246083156 8.24740223399694 6.26622757326396
9.09660888087247 9.69848281038014 11.4069490679780
9.31177044807987 8.54489868918884 9.06434465092311
6.83200161523279 9.50611173696349 10.2028618262821
7.74181578359908 6.40624090132991 13.6340967569957
5.26003417198603 6.84028801351070 12.5777983083875
6.86656485746446 8.00315402157439 8.29826599652513
4.96787199383062 8.45352263399669 5.83093935958680
8.78691302924863 2.54153541479500 1.00356257710628
9.54667594767206 4.13728458520931 4.41594425627160
3.75491037874613 1.58952840196526 8.87223593878669
2.31814073086605 7.48495521351730 10.6324079546871
1.57699400953533 1.14382327774169 2.53929706669560
2.45114298917427 0.873678358888962 0.166768989200901
6.56361095296517 4.06597905844942 12.2112356849976
9.45928079054679 5.54063762873416 8.92260616012768
==================================================
Total energy (eV)
--------------------------------------------------
-777.413649318358
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.900348311592223 -0.369327032319718 1.75403491731417
-0.587445481419159 -2.00821264989209 -1.80610291791799
2.86477361820075 0.144304103268391 0.746374843691884
-0.473436829839605 0.911005458654835 -0.140152025569420
0.788759269373012 0.995244851777561 -1.03797885335904
-2.59807869169387 0.730356432847419 -0.165247331245319
-2.23280295578834 -2.76317419979942 -0.347017820446511
-0.305151132588127 -1.43492605070826 -4.465810785740178E-002
0.112428314769079 3.53730144042063 0.966503441207034
0.459976827682498 -0.658911478822043 1.44321234736941
0.615651334112676 -0.178173343083894 -1.58073811047925
-0.991464061795813 2.96212547365881 -3.25449858132056
0.149922432607054 1.72701009022944 -2.75894329565676
-1.21586954945748 -0.988329348604379 -1.52158074321452
-1.14479286160119 2.18060787714941 0.299843261576609
-0.535858389763848 1.55419231786048 -1.62947405253003
1.12586169409875 -2.84609568577148 -1.27514094027661
0.598001620658651 -1.53922319021347 1.30867598539442
-2.06892817911445 0.150367081862317 -0.560134235662847
7.368838779223597E-002 -1.91888033940656 5.811333437900446E-002
-0.186865900732935 1.71755546731195 -2.22845040897468
1.87982821689704 -3.583849246621054E-002 1.55549527704774
2.83902165628476 -0.737170131037124 -2.10763886874987
-0.158181906519208 -1.18033376625520 -0.930750257652821
-2.22737767656150 1.55499830159762 1.81982289639344
0.566391873966732 2.06838163536333 -2.638701255052539E-002
-0.535499444804041 0.458530212200449 0.593893447710662
0.281911972434450 0.445709078594600 -2.26403942484329
1.37372483826147 2.04445355122162 2.07217936194959
1.56803297795169 -4.860081171905378E-002 0.584092565318578
0.792142383180081 -0.541161873386075 -4.36413770218083
-1.52211805626802 -1.19083701618359 -0.173048926941398
-1.24945718528491 0.660552450922597 -0.778827415724714
-1.07520719138575 -2.91248565028315 1.22392808504928
-0.220774261534395 -0.268373052184847 -0.805215513603162
1.11690388283562 1.90506228228857 -4.008435185883089E-002
1.341813621343507E-002 0.884514708767599 -1.27047868487835
-0.552371031026892 0.291660083335650 -0.680087950759013
6.290746349127292E-002 0.702319755176396 0.499925865401873
-0.946784884606828 -1.975684476547370E-002 0.400830037478326
-2.318251094336852E-002 -1.44275002157961 1.26541211912994
0.439518114615968 -1.07670973791952 1.31316294958799
0.177785203068496 -0.341007859996883 -0.504437537986034
0.107702052976739 0.666355452050930 1.08207441030830
-2.67310690530467 0.551434730820677 1.19037021730465
0.130366999295505 0.357323781058294 -0.538285050141795
0.874398610811467 -0.780893824518384 -0.866976443472348
-0.799651288316342 -0.762880029911716 -0.588292495881504
0.380080128141706 -0.822479098993555 -5.363176943563459E-002
0.479466709038604 -1.29168166415445 -2.776978350982169E-002
-0.527086577317690 0.377752661525073 2.98357670953883
0.450253120811854 1.44602491083010 1.14701676738715
0.611941233448504 -0.797709630200698 0.330605950346210
-0.808421249368680 -1.43406648913632 0.735766624201888
-5.709611524833110E-002 -1.02658506886358 0.203358775708378
-0.198221281865010 -0.699578829228065 -0.142361003836142
1.43909683396562 0.997933442970624 -0.172544920929132
-1.26596728386104 0.491563219112223 0.903536409895487
0.584135687712730 -1.96144659104012 -0.972129506823586
0.632529864961663 0.372510292129109 1.81030477609126
2.947380494794031E-002 -0.869258384375292 -0.130995583349007
-0.120314992382798 0.167386175523553 0.336083935054778
-2.39722237757724 -0.266237291085681 1.79490183487291
-0.705887459276656 -1.16323122266405 -1.86079229052465
0.225494447499364 -1.56031076335081 1.11937548167422
1.973192669359156E-002 0.971463546530376 -0.789640548027528
-1.309040955926399E-002 2.93976925064587 1.09076875313984
1.85199769632292 1.323257377690120E-003 -0.446421683671102
0.629710309103515 0.393878910186632 -0.617530723921699
-6.839808458992699E-002 0.851834077012379 0.130929717821927
-1.53476681173215 0.632160235248609 0.754856121941374
1.85853079508616 0.409406721565702 1.23366957110484
0.124796144199971 -3.11524398254282 2.68070227633774
-0.313439609943983 -2.788801443384514E-002 0.287797872168690
0.551409726839465 0.479190003790020 -0.483495920042531
1.37388538734777 0.805666834374003 -0.104043639402538
2.28558247957312 -6.43064699764517 3.35261857688076
-0.562868158721881 0.829707392560439 -0.203483630167246
-0.250303339866780 0.234583471710088 -0.328647065006062
-0.173089036574381 0.296481702929463 -0.712252210444531
0.539779042775308 0.577090592228129 -0.241194490272940
0.806277775043184 -2.67628880121881 1.15790827951641
0.470506491640851 -1.32112898310079 0.396147147518011
0.686039541211503 2.15843701832507 0.500090973732177
0.305970969579486 -0.214998711533037 1.27425361311564
0.501797350795877 0.367653575849850 -1.25890091166756
-1.43101116245992 -0.338174078139283 -0.308870671714461
-2.14224718821239 -0.923782606543527 -1.64545183884438
0.397848366404665 -0.330664633904493 -0.549422992679631
2.481344333027943E-002 0.923218831191413 -1.37627416844417
1.49583882039525 -1.53791065294752 0.581381170309194
0.426757480448213 1.90803797718077 1.11426397160008
-0.370476452017012 0.151253752378673 0.509830557705394
2.32102554063987 -0.516118604127727 2.26784975585894
0.237404794887925 -0.192836515119778 -4.096638817892184E-002
2.55410210698203 -2.219742280520120E-002 -0.516494819096072
-0.596490213762506 1.51137794529037 0.649402662457084
-0.932491623539458 0.236674341294037 -0.571413548605296
1.275596621339922E-002 -4.271697654325937E-002 0.225301360961035
-1.72270254569929 0.617988668627165 0.864899478451575
-0.837215845423380 -1.14921527748385 0.384725582053696
1.60052285908341 -0.121129819706637 9.621094649707788E-002
0.673248101816372 -0.270214938957058 0.138201189511786
-1.22443066943806 0.604413794380695 -0.694539793432148
-1.08512491689344 -0.350065316368963 5.988512529459371E-002
-2.83783069669271 6.55107969235074 -2.73772887681467
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-7.13195602402351 -13.4653892736498 -9.77038158088224
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.35273828274753 18.2562994686108 10.8635259379390
**************************************************
Configuration num. 175
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.126556156703195
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.82393312507963 0.220558642228627 -4.839522994188560E-002
-4.820523699174830E-013 9.87745396618259 -0.196484059982778
-4.480161472126006E-014 7.986073175515152E-014 14.0830442270943
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.68748583989783 2.07754294003131 13.5241664515035
3.65776146819526 0.972200667358997 5.31743641101522
1.34618008333215 4.17612400665818 1.63770849714343
3.74431813566323 3.57293565894592 3.48444802260175
0.972213493263101 1.64459308727836 6.77955770676942
4.19895369685912 1.72746502636339 11.9620384656860
1.35954676082354 4.17437606497608 8.79927431851397
3.75479205307215 4.08593649016093 10.6166801789626
1.43403462147419 6.76398247500419 13.8608092287569
4.09118740479507 5.89619468456196 4.96775788257924
0.700758056621348 8.88392588563944 1.86458261732681
3.37980196827188 8.31288646343974 3.31449697750198
1.71351204492115 6.52565461291418 6.74806199874644
3.87290437871784 6.59142546051132 11.9835291027741
0.700623174177686 9.10699519336901 8.36279266948622
3.39740096962292 0.320502403822819 9.63256007436253
6.34833480817665 1.59893760778916 0.111222120876862
8.44688111675256 1.43943072573949 4.94168991177945
6.13301123067543 4.26800218064285 1.56065573220062
8.76591827905566 3.13948383608249 2.26397351820620
6.14477910984302 1.94911379657979 6.94374087758626
8.82312926549956 1.36129764565605 12.1773726598663
5.89240169249325 4.59228700389083 8.66138537120479
7.53289903914474 3.81610909375357 11.1561516950892
6.11948976377358 6.72121588048352 -0.121243365233350
8.86249234217880 6.16328594526874 5.25287014642692
5.64771710109951 9.11054835407128 1.63259913098616
7.98780522946550 8.53041476434491 3.42395266479353
6.30115491560638 6.72634811091684 6.49432893588800
8.65593238524337 6.31779463786032 12.3481659637418
6.23938546276854 9.35540087343068 8.73346874154509
8.41499124512828 8.71724704916573 10.5116693605058
0.869677579239621 0.667348145092895 2.03652551371427
3.52171361210709 1.99157558515718 3.96240570403006
1.08746044728695 3.28902640138261 0.271420397766248
3.41267658565885 4.45580868662444 4.83982714238047
5.36908013948577 3.72016169245918 2.95243231608097
2.85994000444380 3.95282044405686 2.21452085006733
2.36035024365419 1.03006784290417 6.32133733475089
0.152769904982693 1.78963004116902 5.35030969823389
0.275482316954424 0.415330978292252 7.63291051448287
4.75969621421505 2.84789818290356 10.9392458440071
1.19533611336803 2.90815423408385 7.79809664646987
3.57460677989913 5.05296987622341 11.8755720429267
4.48091614889785 4.84719251005973 9.43122496698603
2.22401082465178 3.65545048292908 10.1137778021477
3.04408096825051 2.55109679024627 12.6920413251992
0.443550537815564 1.72464775056969 12.5984850825723
1.03270158860159 5.69311943195930 1.07398014974912
3.99137022348780 6.74915921466363 3.51213722369556
1.04329406128227 8.24595733886454 0.333185657557595
3.55721703238461 9.29796899801901 4.61191470005919
4.06357729596035 8.99300826583033 2.03402958746633
1.74359277318438 8.40302632389492 3.06351665078439
3.12266105991187 6.57286034677364 6.07548079587713
0.544465071127706 5.99700564481796 5.77073818404378
1.94336358193323 5.48978446297866 8.01448798761724
3.38450991333890 7.34445493824132 10.6179385912841
1.25238099430146 8.03399131603292 7.24068941725603
3.69503162205565 0.346337238323324 11.2423187977510
4.57246764065323 9.16355940375380 8.78585990205201
1.89164629172869 9.49271898964413 9.45871157389873
2.98252404841506 6.79426145003740 13.4355258896076
0.402444901499177 6.51379327237370 12.7008966579840
5.99004774624935 0.788326400249699 1.48259210638366
8.04850019453487 2.11567406833110 3.36588628294784
6.14138450934280 3.22864305690795 0.339528123253022
8.81556395929761 4.52607140290076 4.92559063301289
0.334401749223114 3.79143006375311 2.81538712785913
7.67258186332015 4.37977954735172 2.12319120065591
7.43921715852770 2.18776165220158 6.04012201654755
5.01946351919449 1.41888454258427 6.03254751537508
6.52951359305944 0.750474590666554 8.11212810644988
8.03205113252571 2.28326634505645 11.0981746558735
5.65582465741971 3.25541214465661 7.70479055590048
8.70591521535869 4.81370175230336 11.7840698899945
9.78905486943442 4.74525328823535 9.37748276215814
7.16950759319109 4.33429063193157 9.66171533218860
7.75112610819721 1.43374966173143 13.4331689694885
5.27251788269493 1.15023557648354 13.1334468783514
5.56823753580400 5.61898409455325 0.843733834964657
8.36679158262237 7.06400734853189 3.98564890750420
6.00648367920618 8.17118146179739 0.440851787071554
8.48614663444255 9.69137615647338 4.49357999330853
8.97365820097486 8.92811411622337 2.18349532721396
6.40305993084770 8.71882983582930 3.02931063793534
7.88162150435856 6.61915788814681 6.48941572183922
5.64133933220579 5.78902940607351 5.33223514694655
5.99074205137773 5.93356730925167 7.87474115934537
8.21185340971769 7.24180863722333 11.0528179619788
5.64953578456109 8.20114368293398 6.40060115512581
9.10667842238970 9.76519639526439 11.5002223683740
9.38689517778562 8.55949038801437 9.14055617958869
6.95957277456985 9.44763907738325 10.2059836853709
7.76354313333189 6.46122351151595 13.6758053371166
5.35993780286602 6.83168079399667 12.5130887369915
6.95295371828016 8.21266946443831 8.33776303804224
4.82362366361598 8.31334928537761 5.85711825847247
8.81534825008764 2.47009260228120 1.05613420733877
9.67990211122764 4.06967860119501 4.56915405336151
2.98802876822763 1.63687747542668 9.13560964925332
2.62840327837303 7.88237795963045 10.5015771266056
1.40140436950000 1.08209262214834 2.79323403079220
2.17930022073928 0.841695417562631 1.568324927548330E-002
6.41360644614271 4.09595461056045 11.9991178462946
9.06903641631892 5.42745115275414 8.81313849294085
==================================================
Total energy (eV)
--------------------------------------------------
-777.246140099083
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.25365628505680 -1.08544293748103 -0.762420330540413
-1.41964050386643 1.01587963541940 -1.29901987738434
0.779679436142266 1.58863554568654 -2.29347893372693
2.40500618284012 -1.94109593469153 0.165079473213670
-0.831098562040790 3.311422139541709E-002 1.09475646572345
1.55236612579281 -2.30438853467272 2.25407723697088
1.24074928966345 5.500447870291113E-002 -7.696562002890768E-002
-2.07490695858016 -0.298405696414513 -0.345250472612227
-6.230350863151842E-002 -0.384066619036939 2.65509667266194
-0.996092467212213 1.28067990685430 -1.11486901789431
1.50697120734075 0.516032679921390 -1.17811190958192
-1.29984680602444 -0.649560583383871 -0.104264645944216
-1.86738018052451 0.772528020599964 2.93863622687070
-2.23292882800050 1.68697187812448 1.52128621069017
1.96241042301600 -2.31370412206002 0.591283604827852
-0.164001623590453 -2.14544791848672 -0.182221260073975
-2.610623447910443E-002 1.26963305835124 -8.172913787166491E-002
-0.400075144326142 1.90158883697321 -2.36054544648607
0.686449208776827 -0.599938710321150 1.83159920158018
-1.64013025727785 1.34523990983217 3.02417132019923
2.29469480320581 -1.46283775839288 3.43790204929514
-0.892176653648409 1.40970103404021 1.30350304759665
-0.417057215071611 -1.81865093814235 0.920109790671062
1.14711634342369 1.19703843283583 5.428305586480287E-002
1.97314140595989 -0.477581661564049 -3.11404763236147
-0.799577121675712 -2.01597304718669 -0.621340935027708
-0.895945708875024 1.81185398864908 1.57384315307477
0.923040167621868 1.24320469490640 -1.023425417243838E-003
-0.846764287791563 -0.782865555169068 1.36964955874641
1.69528487648344 3.421231711101017E-002 -1.07439173427155
-1.72296622370597 -1.79768687641372 1.54631094020746
-0.556991091102481 0.869555868136563 -2.15735004039802
0.858147612004509 0.611165658656642 1.14905423966260
-0.291965496234104 -0.340719384078270 0.776033254517584
0.478902873896487 1.13500845683990 1.91500887242021
0.112771333099585 -1.46164990432035 -1.38024930330956
-2.18254039849074 0.731455087961483 -0.314960870726195
-0.720045173016252 0.230334209414275 -0.594694897555183
2.53393919167158 0.204049775004007 -0.706831796716609
-0.718192934724579 -0.148663206226834 0.625712062872365
-1.12625742236712 2.63577920999051 -0.861551332070337
0.378302668668792 -0.952071967409083 -0.381036271850822
-0.148068909133532 -1.07091996745102 -1.74231380103094
0.205497903354492 -1.89175389397674 -0.381667139233340
0.739701403272069 0.271448463637409 -0.603845652437913
0.993509256282936 0.418036452787438 -0.666980195126161
-1.59112466913400 0.428932136959517 0.628630068932038
-0.796025355450773 -0.186383863713477 -1.02866221089844
1.23438306479814 0.512371538385651 -0.414303359836910
-0.834875612632295 1.24163180502754 1.17554347657148
-0.421213558121285 1.37526079656840 2.58932972382705
1.23023806036603 -0.223497329026422 0.449303218109297
0.584260142325827 7.772943684934344E-002 -0.748898515433096
0.135007501652151 -0.889751214425193 -0.370650652947755
2.29767190516911 0.979943591968335 -1.22027298822544
1.72796196267422 0.886175689449337 5.705030640050951E-002
-0.210268014135990 -9.301799408218692E-002 -0.399515901897414
2.24104890926082 -1.64418788215639 1.32547994627752
0.670534277628215 -1.16375965786902 1.310236166932154E-002
0.501107753552394 1.19261841146455 0.259785937346534
-0.582299771301671 1.65742137945996 0.505775555245392
-0.280609885345671 -0.581604004771561 -0.962677627546639
0.201794541899332 0.565836637496899 -0.918693757770525
-1.47586301887970 -0.665659576753321 -1.48537373795306
0.602286059650224 -0.177657528041233 -0.221935812972349
1.64438048335399 -0.643866080795268 2.02801410232033
-0.179933516111907 -1.47497197669636 -6.611948544089849E-003
0.611960748202648 8.032754591809180E-002 -0.324581220815269
-1.29314210019366 -1.73501299427212 -0.123414028483459
-0.158782533430735 0.377464091461850 -0.664194952131294
1.52906080336531 -1.07607684950575 -1.14786237517849
-2.52514829868837 -1.51800717996987 -1.68170690214062
0.395983457425769 4.29526077181848 -3.05584095684734
0.464188918291743 -1.742329435395703E-002 -0.625619465105071
0.170761623067435 1.34855634893160 0.520831675250298
-0.611780567553024 -1.02620918764354 0.166930795251947
-4.92424807769062 3.46350228398055 -1.63386958126435
-1.00406780070266 0.224331001362242 -1.20360050313285
1.36385780405859 -0.826746195595897 0.553729283877677
-2.44215318157225 0.160827759545278 -2.59523840473092
-0.617044431038794 -0.984368683041471 1.70740819932847
-3.555897754812431E-002 0.125944177342337 -8.726230041412493E-002
0.362900820974160 1.11602201255538 -2.195580191596673E-002
-0.898272656029876 0.700362948918055 1.29207210283464
-0.945629683228308 -1.29796189692616 -0.408569731428312
1.24763575576425 -0.501193046116945 0.342610023552099
1.90769563811637 2.374635828182067E-002 -0.875200561117462
0.336039315877706 3.363526534793131E-002 -0.149067163265654
0.197936867233180 1.48885586084425 -0.810634662170295
-0.204228045428349 -0.786738442918480 1.13855344759082
-0.537029495679083 0.464524011451438 -0.919255183580668
0.711904477491309 -1.12362601703167 0.295334450253222
-1.43063524626404 0.241044360199029 1.27077955081485
0.304540259123995 -0.137925079904281 0.468810311674250
-1.65219762477176 0.346127968056127 0.367127315633513
1.22110421851479 1.815584642122489E-002 -0.142947673478064
0.340963426464937 -1.20951250574177 -0.870165963358956
0.582286052100259 0.161799099739148 0.479683326600931
0.417349008630651 -0.778934381832022 -1.45013244164785
-1.95587156652845 1.54524443850381 0.936886101794649
0.887945298400139 0.141021867565995 -0.476341305851757
-1.69402431722199 1.30251749951354 -0.109041909363390
-0.720302040195275 -0.960665653337972 -1.29470727540485
4.699894496981299E-002 -0.171898908663374 0.539172366858172
-0.594754209725623 -0.104361286400989 0.580068288169349
3.06420943101801 -2.94217023605333 2.39362226828840
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-6.15326021311913 -3.37413567655352 -20.4216422565814
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
15.5043978084668 24.2144941282400 -3.27311044531680
**************************************************
Configuration num. 176
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.126556156703195
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.81580846671265 0.243993303746318 -2.886855729921816E-002
-4.899228891870498E-013 9.88522009203701 -0.170959942700225
-4.493147601635523E-014 8.182001513647339E-014 14.0767615398897
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.74253480849836 2.10599229204990 13.5791378480751
3.57329706118861 1.03633380198046 5.21864777507166
1.43846291500340 4.23136840396683 1.61547133967301
3.77394383893300 3.52324100260140 3.43526307089757
0.957138359618770 1.64979335631378 6.80399901815346
4.09946064428491 1.63348385625658 12.1064796959911
1.31793669449205 4.17683345382225 8.85216562607297
3.77306836169541 4.09656535594163 10.5886971426619
1.42529645694131 6.77524726825136 13.9420714546113
4.04283687091057 5.94488784258732 4.98228269978465
0.763146878103398 8.91324598847987 1.90646371810615
3.29212490189374 8.29532099111229 3.28056383016253
1.69013999340483 6.55671008267002 6.88392770104184
3.88795686292662 6.63165188507615 12.1032698137928
0.734978999937317 9.04610486459489 8.38480411078331
3.42690679991523 0.314103733212901 9.64986435717459
6.26677927672675 1.64151134067186 0.110860356943946
8.45104718763484 1.48535958135975 4.87945301647794
6.14605629335937 4.19370035186946 1.59403773855806
8.66227432792008 3.16984331236823 2.35425992152627
6.22489216920173 2.01801834612348 6.89939600079300
8.85145467351408 1.37505202080198 12.2551852895984
5.97738932333980 4.55878583363183 8.64191473529383
7.53946239410562 3.78280988890932 11.1552103017396
6.11321315289554 6.70102266267666 13.9261550209458
8.82562734969761 6.14778420524292 5.30709482719288
5.66176033307281 9.16545403615318 1.72771692558789
8.05126430149802 8.51607760242962 3.53908920626942
6.23960922496548 6.73342111129476 6.63199586214420
8.65359665246267 6.27927263233215 12.3819511470403
6.22657778033256 9.40836617415624 8.73958574720834
8.45399594688941 8.70786328200309 10.5508277204233
0.926110539628034 0.643413322168851 1.93245170832136
3.35262072314510 1.97728514312791 3.92828282736592
1.05130452417256 3.36427962877227 0.309164026368815
3.45282773066863 4.39586163529696 4.83319922551663
5.25760496621925 3.80872337751074 2.93720588601313
2.95086681541417 4.10861705523180 2.07084740810752
2.41684712368955 1.07568116550366 6.26315082004644
0.139083942820499 1.72040406416011 5.36638453996179
0.317979943028125 0.420381644538202 7.64552244893908
4.61286762432871 2.74308410921372 11.0472484297062
1.22925416000874 2.92516575678931 7.72477423549335
3.68534321025095 5.03412354001881 11.8687671311562
4.57797507738020 4.80087746020212 9.50301780878623
2.30891062468094 3.63225019332982 9.99276471340227
2.93419145874739 2.64404919332867 12.6897096025043
0.508930977734879 1.72585824369929 12.5381659074379
1.22132214404437 5.68611768760766 0.941258484184608
4.03759452968601 6.85766918846031 3.53032732469506
1.05380619861114 8.35317144926666 0.487598012193441
3.65067248992829 9.26486055924203 4.63582961061772
4.06346984759571 8.87734430856279 1.94622994743875
1.73679154313194 8.37293274948295 3.09616285782083
3.14557240063296 6.68090336839358 6.08086105786495
0.611668154806152 5.99613849621554 5.79417435824840
1.99894412564956 5.44413366662872 8.02700910240363
3.46984934801185 7.34221970073410 10.6709693185935
1.15313954631759 7.97478205439874 7.27019928758012
3.77846283403922 0.291099441274467 11.2722241805911
4.57504440109733 9.32938247822633 8.85096496284242
1.90590111094138 9.49235499668628 9.51604083459869
2.99565257979312 6.77720784306362 13.4411490632504
0.378485031739118 6.45856034909573 12.6144030465491
6.02305398398935 0.831304124350679 1.46675210396808
8.17269217673407 2.23670398277631 3.52469975765693
6.15181262355412 3.19567600489982 0.328330281954109
8.74898797339180 4.56843978113297 5.02771562443776
0.279275515471182 3.77410402007327 2.76083872815217
7.61912326473864 4.34533806223916 2.13754009028829
7.45529587037815 2.28843033085639 5.91525320293536
4.95494875860633 1.42409810760713 5.99900664322234
6.50921138673954 0.853169415635388 7.98952743772399
8.05550681409316 2.24303145970552 11.0398189426008
5.61835601852367 3.29862899911142 7.73045388527551
8.63593514735912 4.76242723388806 11.8206535784728
9.64976249575109 4.70976318132402 9.49197180021219
7.15480087638151 4.44789687490490 9.66472419398684
7.80363610544486 1.38889457028804 13.5085510473279
5.15168064552493 1.24510576700407 13.1691668979717
5.59400223516780 5.56700450496654 0.978164716085227
8.42415553408236 6.99578832151425 3.99223729329886
5.96731445907238 8.16213416728523 0.520463043463046
8.42161581677387 9.72005884021894 4.63208233820322
9.14454017600065 8.77906469607787 2.32877962143584
6.54894484985761 8.81915437063722 3.04983365597145
7.89970133954095 6.76816643218559 6.51916652490110
5.64673296068158 5.84847608271650 5.36322857709869
6.07148631032776 6.03805449365946 8.03916852810343
8.23422609099449 7.22474873830469 11.1229539814312
5.58950128606795 8.23250841576746 6.39291469943312
9.19662773006931 9.70328548084383 11.6123538379463
9.33799877656485 8.64351762558749 9.22710211722530
7.07474588310209 9.38577484882383 10.2058209649418
7.72491322864258 6.49290676663485 13.7473760137751
5.47838224946870 6.83627666248994 12.3897406733681
7.05889160191208 8.37107001364887 8.00049123917890
4.96397551611135 8.49589237036054 5.65540071816432
9.24050841946679 2.19230795287061 1.29848122117845
9.56322147095247 4.29628307643171 4.71678200994063
3.51741819900887 1.58189656577703 8.90792741960907
2.77888570023605 8.00602546842095 10.6109134621340
1.05687816474818 1.10767438748080 2.77109781778541
2.27098462051314 0.968529791997191 0.243882804984665
6.36330190910668 3.83106226571055 12.1430490423359
8.92480667300562 4.96503522551644 9.04581389822331
==================================================
Total energy (eV)
--------------------------------------------------
-777.293345663766
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.89126264359787 1.413214005751896E-002 4.913118637204705E-002
2.21443914075535 -1.90539505399678 0.409639519776725
-2.88408695262075 -0.452331936548361 -0.267440609517175
-1.65556424169432 5.120873125706089E-002 0.606107840331802
1.08768652421443 -1.06363328841449 -1.01178218562161
-1.06453737520813 1.76069312387565 -2.04560155117678
-0.749138029606204 -0.477684520303779 -1.15931624430987
-1.37744217967651 -2.39305091907352 2.06129735427960
-0.833567768325923 2.96713987199824 -2.91842445631034
0.507141566469346 -4.335757307321354E-002 -1.32154651517391
0.624038576279684 1.23363866868368 0.978435732004187
2.87200134684091 1.15085934912872 1.32325557030525
0.984200602978635 -2.17508221716361 -1.77958228726504
-0.759505775693978 -1.01381134272019 -1.98127376754120
3.055173193377807E-002 0.489781452251788 1.58556667394177
-1.55128890455554 0.393696290711032 0.905473270842391
3.38527559236646 -1.15684753752848 -1.28555233689140
0.492833014896528 -0.225604476331906 1.71936368491273
-1.76324765700079 0.830793697317775 0.285316821340007
3.81059094490645 -0.353666907581311 -1.48839239418825
-2.32113590282351 -1.71699619769091 0.192896114547100
-0.479532844057752 -0.702714374896634 -0.928378069916145
-3.51397890080614 1.06203881906077 1.23432587481656
-1.20969978951475 0.250268185530982 0.437964932890144
0.456462961075788 -2.914192816220729E-002 0.472145733914235
1.14328068165113 0.691006674731647 1.48265978669490
-0.369958288257299 -0.204860220454215 -0.352766632034163
2.06929977716504 0.965261087679224 -0.307043595128575
0.834201638391595 1.69685897500954 -1.87407441290068
-2.511634631432291E-002 0.259788015256998 -0.353840371900628
1.09986045234317 -0.504085552535365 -0.712213570463194
0.831437904601243 8.156835671229777E-002 1.26571633418512
0.320856567668822 0.100664574453112 0.470474335612621
0.253500569781906 1.40520650521141 -1.78108903197126
0.997467945328109 -1.25473524977009 -0.211140079181020
0.495017857006771 0.340164748370236 -1.65714954651212
1.13764213590835 -0.606151985598557 -0.663977638334168
1.03395028637278 -1.18492099084067 2.18710504485548
-1.88311898801822 0.732971153476753 1.54612911977472
9.466144136359113E-002 0.192653121260802 0.761592468787404
-0.685604808826713 0.663500369890972 0.452979884176994
0.653302729408496 0.121987603234155 -1.34528734084206
-0.545029348729507 0.922037803036362 0.195935835645109
-0.232378142641572 0.353626221828579 0.453961391401530
2.31215580662770 1.09407915169622 -2.93403385447914
-1.569284971151448E-002 0.360508807062909 0.354952272573120
0.772644868850807 -0.693164630227283 -0.113232941545192
0.175722454227936 2.647585821156390E-004 0.626765437885124
-0.368350888235406 -0.401801369369101 2.64493433046917
-0.955791692885853 -1.00413524324771 1.57585461130016
1.29192135909933 -3.31351307367077 -3.24424649366959
0.256066038806393 0.759857738056034 -1.07398424738251
-5.389712804980207E-002 0.825868332838253 0.768895551009168
-0.916405818348107 -0.612280582304804 -2.038217440785073E-002
-0.786490468155464 0.392447896908788 0.701021185182899
-0.591869996845606 0.377262672971997 -0.297221126075203
-0.842371128974545 -0.110140386150673 0.737304243307949
0.508106853426161 -0.646997081893224 1.24396268915442
0.460783969747008 0.796911771152212 0.806322497583462
-0.807015647031944 0.408341226242112 0.114349777222441
2.44397181902110 -1.61603121874759 -0.709886670411067
0.123640871653825 -0.305451154468314 -1.49408385055685
-1.20854409413630 1.36863056053951 0.784205020106205
2.31318852639198 0.689230874436460 2.55517626694656
-0.155048154365399 -1.02229727826994 1.04853179035903
-0.813887053155373 -0.920572002092101 -0.306560057517269
-0.388606659376375 0.986375754380856 0.938851472390040
-3.93463965141820 0.836923592432164 1.24077860734884
1.11236519996443 0.382197276133600 -0.624552141854952
0.457428764291927 0.861781252062624 -8.713363264549441E-002
6.868923436802601E-002 -0.706385337674118 0.379518124985760
0.308776573129582 0.406224025348109 -0.435317700478065
0.607683756151007 0.416880918429077 0.609230147921531
0.964540328175921 -0.379725734461542 0.459251680482876
1.08302146422425 -0.358841852270788 -1.34225691919178
6.283657401554724E-002 5.515867232289899E-002 0.981029109745453
6.42338462743328 -1.69743124065998 1.78453948773042
1.64923832750079 -1.32097295492956 1.60630263340807
-1.25892232598757 -0.195507091705621 0.881583516858131
0.254365595842742 -1.54014688507191 0.524124081186537
-0.137852253764353 1.80977305287566 -1.44486902021320
-0.544145685035687 0.987803133132292 -0.414919957046151
0.411505358680378 0.104828975859330 -0.428418643230576
-0.563913207348649 0.435039953816124 0.153220783707746
-3.41035928722728 -0.716897700680290 0.840425395464970
-0.455330037554608 -0.313701372770609 -4.908211057503679E-002
-2.957378372584572E-002 -0.674353618018218 -0.766842787935139
-0.653811691837677 -0.253810412301709 0.439628609269175
-0.291224994693353 -4.231832369149254E-002 -0.111614672796003
-0.561638420955607 -0.191142774892970 0.243188383500812
-5.281377939516668E-002 -0.188607944771077 -0.282180031482778
-0.526210490834597 0.718346927757372 0.391409764735880
1.34070668392375 3.711333944729010E-002 -1.54127780642589
-3.35717349768502 1.16657432737585 -1.45995613938198
0.683287969381579 -0.489005368564757 -1.14283257527784
0.166311421257083 -0.127805112301525 1.71680877949459
-0.737086334285798 0.397465460738024 0.866461463277192
0.302578856384756 -0.310886566338694 0.592372079498544
-1.53900104003462 1.21000585718272 0.549603273293015
3.33308860321001 -1.45276252193269 -1.29649236946283
-0.502723806402742 5.290456065579711E-002 0.254985872006151
-0.546333051992761 0.480540138986323 6.799663135491074E-002
0.107556157826177 0.261002958426953 0.234042857974280
6.328894691089099E-002 -0.107716524483167 6.217980607237415E-002
0.752142832370223 0.120665677882897 -0.992922470722375
-4.43786148371742 1.64309310137093 -2.80302938774622
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
10.8917620898305 -7.84244262729777 -7.42514755713365
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.55643004953555 5.13181797606005 -0.478728755874830
**************************************************
Configuration num. 177
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.126556156703195
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.80545148549864 0.260877622824582 -1.718426683888404E-002
-4.899906992128699E-013 9.89785775980659 -0.133357564866932
-4.484830884916277E-014 8.147596603302537E-014 14.0742145678114
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.72448908675823 2.06342541489755 13.5582311077532
3.56345642820981 1.02794019703743 5.20018522747115
1.41389383398048 4.22874340189230 1.59721355972265
3.77460545675223 3.55249841238590 3.37801786232693
1.00852468700340 1.58730447395739 6.79794823886309
3.99621240046201 1.66449733314600 12.0660751545813
1.30627465880368 4.07004088822541 8.80685703829724
3.73195034949997 4.06031684942985 10.6111875888261
1.41118156732320 6.77415000042631 13.9227388248523
3.98522181190016 5.99361896352357 4.96447531799588
0.752338434356837 8.91472817434265 1.92515399225319
3.34177607110488 8.38569076877833 3.37313875759402
1.64044262373334 6.47884701430591 6.91355963063461
3.89039809940763 6.62473738108405 12.1538936700423
0.722672385793570 9.07895670844791 8.41322470880254
3.45363552512447 0.323905697965646 9.63275586725790
6.33841394907779 1.58179983374464 4.113012694810669E-002
8.44036098388462 1.49861779651404 4.92845593802329
6.10141221576293 4.32740592355624 1.63493844273684
8.70397335562565 3.26934733200995 2.33993923259124
6.13999052264368 1.93599604933840 6.87144798681618
8.82432839435800 1.33092500331405 12.2811528949340
5.87202414249997 4.61890533442673 8.71233915995101
7.49922695779281 3.80774219749250 11.2209487094321
6.16663064230721 6.76123272952549 -7.727329650509260E-002
8.84474953766738 6.14837901852546 5.42679486370709
5.67675059810707 9.19353615386082 1.73572193661023
8.07118095654080 8.59227612637982 3.64305613710132
6.29718751515096 6.77260735494393 6.57398246269882
8.69508950180094 6.29723527603485 12.3937030967850
6.26098785016466 9.44511594745071 8.79454825306866
8.50200704145854 8.71895657655142 10.6784468067880
0.949561271039758 0.613332021127690 1.96784441890863
3.26344130065453 2.06204729027824 3.87799174353295
1.16280043637468 3.36495531123477 0.270324775072094
3.48138493676255 4.50534247382862 4.66801982125508
5.34664240024234 3.71041483692344 2.87635775020834
2.93388930573400 4.14619308603590 2.17064081581375
2.43138043371045 1.18774037345910 6.24400123131634
0.231401944798050 1.67945134509964 5.36565478277294
0.210247895187809 0.404498038613234 7.66139812454283
4.65879356558119 2.76021772819541 11.0032096358301
1.16815946993517 2.93585786201738 7.69617642730549
3.74806110207662 4.97968683030336 11.9667084813085
4.57040855040234 4.87400723737328 9.56775680017053
2.33558043597804 3.58605628914483 9.96272170565829
2.90217836969856 2.64174750156913 12.6805126685146
0.491461540933293 1.69961523293495 12.5423074333641
1.25014952862863 5.70657943635062 1.07706350185817
3.87326419183352 6.93593833788438 3.68879560177533
1.14203166047360 8.28555676305641 0.465063496943329
3.74886559646706 9.43047726094703 4.55283510313531
4.11377022789153 8.91555175365759 2.02616517653234
1.66850364337612 8.28525622008409 3.08944459293882
3.09282107323885 6.89022071787084 6.18395610745724
0.610169980059976 6.03945251226515 5.78452791355074
1.90234159594151 5.39248825105047 8.17268719406145
3.49183654447910 7.35824116738796 10.8380563203489
0.973187991853050 7.88415520385563 7.35512284638042
3.59543936655824 0.354255604786384 11.2660986357412
4.64528693310205 9.25842145444028 8.91388840204401
2.00822709027027 9.49128899176310 9.29089635195131
2.96301532345646 6.92267685050928 13.4760864226110
0.470664812964042 6.45449959300986 12.7201813435094
6.00826030473266 0.798099337339713 1.37148615238343
8.22574364707231 2.10472088290837 3.42606823232553
6.15940900918077 3.17919680500675 0.369942903826743
8.58621864464154 4.58620029881568 5.09887962417475
0.325191779514804 3.67441013303384 2.71346851597040
7.59124829606639 4.35759940788732 2.21304732462571
7.45416219005121 2.26799402705254 5.92556111071854
4.92890421192652 1.43140204784052 5.88553045498436
6.66412902806863 0.891192848633864 7.91308788632887
8.19623348658977 2.19378732098848 11.0362991399670
5.68533194634642 3.36763203009089 7.66007672235038
8.65454647897862 4.72953525851725 11.8970740649365
9.71412224771088 4.68921606504489 9.40589231715949
7.14659901996960 4.38539671672319 9.70502824067097
7.78961266312397 1.24049853127181 13.5905060267596
5.11422644411248 1.21220547887362 13.1866054547186
5.69658542617725 5.66200594213564 0.903111522113476
8.55124807976699 7.03774946170503 4.07453761623397
6.02975559327610 8.21914310944002 0.510909442242367
8.40697763621027 9.69781115542211 4.85327996321954
9.03340756526834 8.72113550088191 2.33198787391717
6.50477956213352 8.82874644043309 3.13726367991909
7.93531355629484 6.87899149841983 6.51912163486826
5.52976907883183 5.80713048499608 5.52693142558021
6.13014634079212 5.99815076049177 7.95135258068359
8.14345585363411 7.21583339412683 11.1879306836356
5.60207380795293 8.24387693897513 6.39220959288570
9.11858279375113 9.63893046759325 11.7790614307562
9.36673566063721 8.73582733000262 9.33363512817731
7.08503808964741 9.46237109493655 10.1526335294497
7.77921920559859 6.60860874869360 13.6552084717051
5.46130639047242 6.80632340334463 12.5035563025207
6.66670824075134 8.10824472924239 8.31785151270264
5.16365175687817 8.56051841506255 5.55659944039817
8.77283471610396 2.64459913644977 1.12861266411905
9.36363721298135 4.32917375519970 4.52178135504193
3.45189411926589 1.59653967468310 8.92559128891586
2.86315214590831 8.05446188586612 10.7622888109264
1.11681695153789 1.33549660072699 2.56738759745881
2.38146295402942 0.910293115590785 0.129795231402267
6.43326694508551 3.79553493277983 12.0400951509201
8.83443104838870 4.64287333689109 8.93807903328662
==================================================
Total energy (eV)
--------------------------------------------------
-778.420063795140
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.16371032146997 -0.665575871694476 0.337117490373892
0.775479132029437 1.88096807112699 -2.13354071284590
0.184434268515923 -0.338906339386205 6.726570177154378E-002
0.690457741841374 -1.04653492657958 1.22863853622754
-2.09460586386433 9.099690784047940E-002 0.420711942390334
3.72730672109059 1.16605119977462 0.404313358097181
0.358047315728409 -0.415236682417388 0.341493670342571
-5.510946346660750E-002 -0.209840113279693 2.21881251427730
1.47611792279835 1.62987833707117 2.36053488971311
2.794737019059681E-002 1.02922891285524 3.78676142037771
-1.12542496229074 -0.604942550499916 -0.327000631823346
-2.22264415001088 1.39042511816576 -1.69392735473911
1.67328319032625 0.593875974180064 0.961620652926956
-0.129351863954997 -2.63157358590105 1.70029243957601
-0.410020012575897 -1.53235409594311 -0.183208219884338
-4.298691985854231E-002 -0.954702399570300 -0.769281850278019
-0.845034977461328 2.26979755518898 0.531828874569260
1.99933831440213 -0.359434040483216 -0.138205899796498
1.57264011872740 -3.36093436021772 -2.40398185342168
-0.637610198727919 -2.05335971178044 1.68724493678513
-0.211768000460564 2.64096456899170 -0.675873629164133
-0.108310366863333 -0.404566798414789 -3.065788643909154E-002
0.740008153426435 -0.647472829635106 -1.14930833901696
3.27816205183100 -1.74589164161254 -2.62900367654487
1.96808687407200 1.87215982553468 -3.54700171979456
0.446168872262049 1.21102590509327 -1.52829897402827
0.821163124295209 -9.478994476729066E-002 0.473090790494400
1.07054006389495 -0.865780026109116 6.613951282633904E-002
-4.360678569667425E-002 1.04590190242859 0.323232526755785
1.12744713420823 -0.770631444920495 -0.832944770286931
0.602315935530083 -0.572942713787864 -2.40510390934436
-2.75464184572157 -0.428370521549137 -2.11829783992173
-0.297887256818272 7.292689399812173E-002 -0.983531966054718
0.760646214538616 -0.323990822027951 0.202903358392973
0.210329745633829 -0.809133472503711 0.372250402814065
-0.288334084700112 -0.273772891329891 0.127638637201647
-2.57538647987515 -0.461321909900443 1.63534265421870
-1.04359802821431 -0.349531242590431 -0.947101166927761
0.148725667483617 -0.637030731109547 1.58016439536431
-1.97842968174605 3.212054146539963E-002 -0.165863061676681
0.501007761647769 1.99223851759288 -0.676288388674078
-0.190194991146831 -1.19336739834294 -0.287720185092084
-0.220465773028790 -1.64742907283505 -1.46313682217428
-0.733769328024244 0.609385844294854 -0.626525980096281
-7.600333386536431E-002 0.920764608942968 -1.10709332863094
-0.372690613921979 -0.105471548509871 0.369413280087349
0.254927467145461 0.392011761744553 -0.545176956676675
-3.768243735045922E-002 -0.433542022283074 0.795541670160280
-0.493820576829071 1.65620238368266 -6.304201822978568E-002
0.659651889501623 -0.872644591411849 -0.599484218050859
-0.675157252091447 -1.225330712362232E-002 0.386737726855062
-0.317207559913520 -1.12470171012799 -0.227734310747428
-0.871236712085658 0.213834606482630 0.559923840191836
3.04803354522387 -2.966494853123830E-002 1.27175176595527
0.147978659265920 -2.42888687509449 -1.14750889379590
-7.550774336074222E-003 -1.18939071168434 -0.529266659609609
0.654746214406989 2.68958844762271 -2.49872954213044
0.247347874076011 -1.991740472211742E-002 -1.52076158554941
0.891738466196644 -2.634546893465366E-002 0.586565769313257
-0.683178642557415 -0.527407201927525 -0.304733849931028
-0.463045304906252 1.09521987174829 0.440057893995475
0.446907680608500 -0.120056815944751 0.289113851009255
0.379058550400063 -2.589341438871277E-002 -0.443836049266218
-2.04798569142462 -0.853377835292955 -1.66860893133691
-0.100820086217158 -1.26800341717200 2.33371912069959
0.546187003490232 3.478247117444769E-002 2.479594913074308E-003
-2.406989446314438E-002 1.05010303940743 1.11204120065396
0.681593660001901 -0.326603923781158 -0.458189695366324
1.45968608681684 0.865228881878840 0.525339507608712
-0.338199967622403 2.59216902479261 0.180600083592387
-1.23161331886484 -0.427771267364880 0.652183446669972
1.68689137040935 0.670076826711328 0.961628544905360
-0.434792075833989 -2.82328165582298 2.70819189142978
-1.11004475970086 1.83195110469484 0.733652156825504
0.345959485025873 -1.08467028984854 -0.558391981550175
0.106723953646121 0.848568330164947 0.802735983139996
-2.25234693227224 0.206711714674232 0.226692828545006
0.172171743653153 -0.673775987631784 0.490050126421370
1.87040550744104 -8.617983340866098E-002 -1.51671211626715
-1.67016480197857 -0.441435905977959 -2.25651514152033
-1.62919906510533 -0.687658391962731 1.63865642429107
-1.12893655398746 1.34772167865413 -0.266410517471187
0.144874601884860 0.814599329022191 0.503773081819974
-0.558051388370014 1.00444647564635 -1.03388078854868
0.209031146018552 1.11057667675391 -0.669436647586287
0.358699240550855 -0.204585248813063 -0.170530914745723
-0.691293365642761 -0.414257429938096 0.334653594404919
-0.723541272817874 -0.210842568367063 -1.60703496692995
-0.299005517821423 -0.127583310017049 0.902803230140033
0.452331835449958 0.801622222115013 -0.731018921932044
4.103375542818726E-002 0.530555095436543 -0.795857520614272
0.633457062426818 1.69509031325737 1.63840838592973
0.699117985342036 -0.159099179712021 -3.179926508424166E-002
0.623663990705212 0.303274962191129 1.93919171387253
-0.671290792617335 -0.484093407351410 1.30821968480222
0.300459494414299 6.639169844372257E-002 1.08876459634980
0.336743702411243 0.643754652387688 -7.314524914512809E-002
0.330020895693160 -0.441720642384154 0.788645688695889
0.348945126779183 -1.15534672816546 -1.96736613929156
-0.596834834556197 -5.577354033138544E-002 0.673945641164570
2.775774029444700E-002 0.203678031380072 1.331141293209531E-002
-1.04630076433845 1.05373763497990 -9.308467807976943E-002
0.183336782991209 3.425914435002120E-002 0.880772128963704
-0.346879503982823 5.437508024325564E-002 0.196245958508924
-2.27790060457238 -5.587725084506225E-002 1.71287626368858
0.894625361399537 1.026630092478407E-002 0.741358557992746
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
17.4174486531380 -6.85729678233929 15.8445755175407
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.915683867575963 7.49971496092224 -8.76579992425721
**************************************************
Configuration num. 178
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.126556156703195
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.81251810200879 0.265370024442338 -2.036760688403646E-002
-4.819380489221717E-013 9.90954934731168 -9.056649407695895E-002
-4.464669984678940E-014 8.091388697978788E-014 14.0719842483508
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.64701126562044 2.04834657002824 13.5310103153201
3.65975668348946 1.09821005610227 5.16790470009626
1.40096963879492 4.19583170972077 1.66922410400503
3.81077195839612 3.60008158923883 3.42381819250389
0.990762977589622 1.56788314781520 6.77900018744218
4.08692337497293 1.67949043755227 12.0664030074925
1.35098801116917 4.15380082589353 8.79171623522877
3.73662854363355 4.03125654746067 10.7299094665174
1.41236263536170 6.80567139719774 -6.456596626614292E-002
3.93441410568402 6.08731377096682 5.09534659115948
0.721051854189790 8.88989412642885 1.97582593048699
3.32159079505726 8.51320330310402 3.37982114849196
1.65323497864096 6.52861529065911 6.90210324980559
3.84694451979516 6.50740009132890 12.2176921369238
0.668435894031556 9.02210989361026 8.39908438965572
3.40509537645766 0.365116855098302 9.58904856574943
6.31360772382899 1.61845202530099 2.677137711703617E-002
8.47369421641233 1.55340605040265 4.90173948209205
6.21461929701073 4.26742265484958 1.62724990451726
8.73942616574678 3.18344094301685 2.31144672107611
6.13881168931115 1.91804217051425 6.86568990711630
8.84407955368437 1.28806601449604 12.1777636331199
5.82551679639765 4.57757878021950 8.71294756665725
7.58207282279366 3.77156927364556 11.2379445168671
6.32341172968176 6.84956217278185 13.9363693813910
8.86584880651102 6.07160608103789 5.46263447783064
5.76741219070570 9.16295666313905 1.79442078369664
8.12594543155862 8.53365810611851 3.75502537262911
6.27118228620754 6.80755610350839 6.59650064654320
8.77155997684044 6.27977566880100 12.3187599164598
6.33881892360235 9.41232633342869 8.72362652971940
8.41005780532599 8.71380897431657 10.6569767401223
0.836846247274107 0.594265084312419 2.07306061292761
3.40099410462853 1.98780924431432 3.84597094253679
1.37998167818034 3.40409814689849 0.285519430381650
3.54772216398630 4.54985714279111 4.67411627765062
5.32463812715151 3.68648054522715 2.81946574001579
2.90483371158610 3.98986853092290 2.20355621947374
2.53223372749313 1.12616412406081 6.32211830685207
0.123468815279967 1.84695429360902 5.30460477464186
0.185261265941351 0.522190088000941 7.63597834859989
4.67237702246997 2.68197346883898 10.9643145562471
1.19742713070302 2.98332242235036 7.59667452745302
3.79378503713507 4.92196276214110 12.0676433508358
4.50283217840886 4.87293633059845 9.49774963922986
2.29278706277999 3.57490249842973 10.0405520638689
2.87680706312479 2.60467295575442 12.6411976797342
0.398648942202602 1.65663663178243 12.6610510794883
1.15812654806940 5.80158924046657 1.30255480366606
3.83274580593472 6.88952035092050 3.75472510851022
1.10640997179093 8.30222659016653 0.493770717529134
3.79640548733702 9.40313825468369 4.60956445549994
4.13454149926475 8.89794599485573 2.08988887468889
1.78978187316409 8.29169121817682 3.12634449467061
3.16422327740211 6.72221293119480 6.25232680320717
0.633020559198907 5.91497782152678 5.75603267390432
1.85160617373383 5.57608464915972 8.16015473820816
3.50185244292519 7.30262719140521 10.8683551489950
0.909401196027038 7.79191727949576 7.39270623196292
3.42260789004531 0.383072667207371 11.2288571078265
4.71268874737925 9.33421136510856 9.01167237883557
2.05152239347075 9.46398082969654 9.09378394340295
2.97026713173039 7.05369674724443 13.5325607214833
0.461928824869740 6.53844527421636 12.7432632662127
5.89882456912325 0.801995670353485 1.43313916654414
8.24184172477422 1.93057092852524 3.25615865868504
6.16133242888732 3.18177483975309 0.442008024837540
8.56431043571395 4.48503380289843 5.14664384604304
0.339813733714602 3.78264965795760 2.82198119691164
7.68078307478470 4.50384258768400 2.33286188037039
7.39593638439213 2.23303073256098 5.96735029721387
5.06331901054873 1.38040230872606 5.85228439759659
6.66746265624874 0.735451835416582 7.97644005647115
8.19696897275191 2.30204943647032 11.1097084214080
5.68036203157141 3.30627953511223 7.56865453866888
8.65770263080236 4.71410704298656 11.9617257001615
9.69693265261824 4.72086245269463 9.38776856061981
7.09126456153861 4.32373048288707 9.76760288137775
7.70597384789984 1.14026796075184 13.4504205720438
5.06044905852126 1.13966217290373 13.2081882892290
5.80854840688013 5.66938723013177 0.905564135964848
8.41614089629797 7.02376984896614 4.18396316500648
6.21687146542867 8.24706680283869 0.598006275334230
8.49927666066932 9.79565790201896 4.83245527800312
9.01244031855027 8.80871829734782 2.40633964858409
6.56248490122187 8.73384966961670 3.14045137200613
7.91461196520028 6.80408369054501 6.58455546894103
5.46777183685559 5.78765340043817 5.54782736219209
6.17403954323151 5.94283933634259 7.93987959268224
8.16843552243756 7.21499130686084 11.1933381317473
5.69902322305564 8.29119006625053 6.25429173311121
9.12064829863545 9.64585892106909 11.8079871146566
9.42705601679447 8.70972447465657 9.38215864462718
7.08036760230713 9.57805177975886 10.2256666474433
7.88272556898075 6.59945244513381 13.6964794105852
5.44738615853445 6.76014830031742 12.6135454069231
7.03991491366275 8.19582257027463 8.17779521726221
4.96188121135165 8.51375427659873 5.70403405060638
8.88751626695032 2.66403779426487 0.855958960373390
9.36886876239802 3.91059159212636 4.93813974026693
3.61272908533974 1.71824629729636 8.99343341040069
2.78878866480034 8.00395454786340 10.8874663822753
1.39126425561180 0.908994341813628 2.73495695320801
2.25183288029008 0.996533330513732 0.307238000548049
6.38087963370943 3.61299383958811 12.1248315092338
8.99783648304263 4.10449249008180 9.13367759032618
==================================================
Total energy (eV)
--------------------------------------------------
-778.192699209187
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.55544332803151 0.127759536518353 1.72690119096755
-0.100823337145470 -1.36715517079086 -0.194020491664707
0.416409556581899 1.94402614039785 -0.236578943705551
0.949613907643756 -1.48192772017070 0.235944249670425
1.21191500785993 2.52258644181691 -2.09097721392759
-1.22129480264865 -1.75789938850451 -0.153174284343765
5.461322991895779E-002 -1.03378683818020 -0.368763386382783
8.356576852617441E-002 -0.419797194108151 -1.82677418172957
0.667646923431869 7.292775331865449E-002 2.32723331216096
2.81265317194620 -3.38279166133609 -2.62854448650630
-0.184345301829411 -1.29609483869117 9.141518003889930E-002
2.03306208539820 -4.09016074918287 0.236759839563556
0.574189331356489 -1.74826707042749 -1.81669152044297
1.29719911739406 2.00073879698995 2.21993784950132
0.555162068913057 1.51488437908846 -1.48659337434787
1.96059265526896 -1.05168905813509 -0.687816134384081
-0.500063695596900 -0.880879823045682 2.26614970561338
-1.71414906907621 -0.939427225165011 -1.19755996391430
0.495016045378734 1.76138452943437 -0.202132061510168
0.103190740099770 1.49924781878576 -0.416276811534517
1.11220944835577 -0.372552194490889 2.52631979943431
-2.31594795095378 -0.460442079930672 2.27593763430618
2.18204144599713 -1.07723161794791 -1.75804735709743
-2.46833515073554 0.302983530451815 8.284014351636250E-002
-0.414704097719487 -1.69548440244799 1.70089280368274
-0.920510982997255 -7.059524504677465E-002 -1.07970043534114
-1.26690945487070 0.589511587768313 0.907708545298781
-0.950883861987023 2.06448313557145 -1.41240615470510
-3.264184113828233E-002 -1.10846397473792 -0.912526729239751
-5.431270522004011E-003 0.222185695440127 2.99096221412811
-1.31125540481202 -3.05626584745370 2.52797224018728
-0.337230102438868 1.37202845534556 -0.244471848614245
-1.52169181548829 -0.384747452599057 -2.01835051113750
0.241603032821475 1.36021494716945 -0.129639613175863
-1.29572464606692 4.091811839862208E-002 1.252980448559117E-002
-0.871589249274346 -0.444955974838070 0.952034744825239
-1.23592978831004 -0.232662228926305 1.33611242329917
-0.844043551265135 0.300141530899308 -0.864991728215145
-1.59926327627548 0.172454278175376 0.336689604304354
1.90300115140370 -2.437182028327816E-002 1.99525436786426
-0.311767451674039 -2.66569616228504 1.53976118459589
0.458969316377097 0.949319582857145 -0.897115269963239
8.686162949475934E-004 0.197061836683044 0.360679157975842
-0.802338135933100 -0.702953133759109 -0.518344189520946
-1.95556928505998 -0.668685010302564 1.74908768191050
0.195707672324729 1.08552041971757 -0.328709149293453
0.470487015216470 -0.600267714859719 -0.778278947234597
-0.103255098570696 6.791265210756636E-002 -0.297689508300105
0.505418958902746 0.274466721213474 -1.82203349165157
-0.590124635865028 3.14099685404062 -1.56864824060400
-0.918707745252988 0.804053016032292 1.14183619405526
-0.410972719036077 1.62685486922092 1.33760412959010
1.41205042443506 0.863806633677876 -1.44863990220652
-2.44675845695045 0.860392365457254 -0.665042081444837
-3.34726137676979 1.51078668811462 3.25925594533050
1.31966657607419 0.200224589002111 0.621336263954979
0.427133011712193 -1.61952745881542 1.02762054530962
-1.38864311293113 0.874503046134771 -0.493698444940812
-0.406236491631356 2.73337188800581 0.145400742747739
0.302446104684801 0.886062927234354 0.637960554593922
-0.414368694600255 0.440283344881306 -4.699864344758684E-002
0.146520326205634 6.962300430905223E-002 0.313837698086889
-5.882289772473333E-002 -1.45030442519749 -1.01025023590822
-0.312905588587381 -1.11405546819250 -0.975464903759121
1.07522494071211 0.393427729809854 -0.295963282427432
0.378519938751941 0.674471234701928 1.69963860867052
0.595480410890342 -0.931977937870302 -1.00666766385788
0.806466573598441 0.422727748749170 8.425967802222112E-002
-1.10860333654099 -1.73097860221984 -0.506741845530473
0.472538208559195 -1.74050041598056 -0.707356942357447
2.44399086332744 -0.672267181896525 -1.92473273978057
-0.766061746395300 -0.227151610289133 -0.238241762091903
4.540392740520929E-002 4.67673312836502 -3.25178734251993
0.719663986709965 -1.15278315054931 -1.04629217377289
-2.473776738360044E-002 1.00938819014161 1.78702716994169
0.807276408691027 0.674736584420626 0.231862361475835
0.221570781989996 9.269785769996748E-002 -8.218208985592604E-002
-0.263029106795991 -0.478779704973573 -0.365264004234855
0.930588794510174 0.691970080167748 -0.830468396812416
-0.303262901666482 6.096623741422931E-002 -1.25499025295191
-0.332839908868430 1.070677764580388E-002 0.311496298753711
0.276948972870807 -0.184391269286565 0.218623080347534
9.400976324512252E-002 0.318765976830173 -0.872501436344033
-0.655586688449818 -0.556253796358257 -0.398481774361371
0.674022457199606 -0.261489394365130 -0.250924620751361
1.15667598069535 -2.716307994699788E-002 1.32707801991240
0.626079338385923 -0.448213994135129 -0.649139925523786
1.20129068075061 1.10046906900763 0.382355437364807
-0.840737109054664 -0.155508604663342 1.40322724592108
-0.302602977743222 0.815315216921664 -1.61188227605253
1.72001493846698 -0.174958883562865 1.59170780131982
0.190633321697919 -0.768923791911607 -0.917869529853738
-0.877014003951306 -0.266225329058583 0.894460051013718
8.307546743572437E-002 -0.916742140579384 -0.112596148874513
1.51844188706943 -0.613997329609148 -1.44304953852350
-1.13438591101592 0.271265439055049 -1.23857803055033
-0.492876475751686 0.510689925897363 0.510554420136958
-1.27691872596926 0.347620764369076 -1.01643107518754
-0.133308474472167 0.424095639372626 1.42388067100623
-0.803513822123072 1.08036123063402 0.544056721648801
-0.518592804618210 -0.588348170367562 -5.489719532062583E-002
1.01887898061596 -0.887418191954355 7.322611808627036E-002
1.97102685346433 1.48645675635310 2.18521077153897
-0.306806221107423 -2.432945166180901E-002 -0.400178716074454
0.691424447016291 0.474439565866682 -0.277967807504280
-0.464959052970872 3.054150673221553E-002 -0.164036126718785
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
7.94952715360128 -22.5312227352487 -7.07541679597603
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.66639536275433 6.62860545711333 -5.95003823960041
**************************************************
Configuration num. 179
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.126556156703195
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.82525542878211 0.253213508538873 -1.246394884495215E-002
-4.739030522234816E-013 9.92133311537088 -3.520930426867782E-002
-4.456988660616526E-014 8.093217171130888E-014 14.0737264312507
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.64089529975201 2.09348729838186 13.6155886124959
3.64717582881085 1.04355318682886 5.19768718466846
1.40411480657158 4.31477342690399 1.74093514293427
3.82611979284006 3.60529640047893 3.50261084038908
0.965986020898345 1.67789240426502 6.77363658924032
3.96216459219426 1.59261690141751 11.9784651715009
1.33040279891086 4.19364652536424 8.79153225489732
3.72981351657459 4.07088276933092 10.6788976814226
1.44094981762841 6.89712458871171 4.870702409120644E-003
3.98633847263734 6.02370225208176 5.11264469621525
0.742512393236222 8.82936706935826 2.00520349629509
3.33478097221178 8.40018143355758 3.39251154994634
1.67693462026346 6.54959768647909 6.91550819434913
3.87405126358972 6.56212500189103 12.2669850053650
0.738509740676957 9.01172661431834 8.41129225200825
3.45395218900501 0.324649524660384 9.48471712697700
6.31095239976070 1.57997477245063 5.438241666578505E-002
8.43135538298850 1.51993094692396 4.81130526395280
6.26665808569355 4.27149209393646 1.67517643358355
8.80695797822979 3.15425645510544 2.42416177618425
6.18519900974476 1.92948106243907 6.87704733863520
8.77674667645270 1.18625436120316 12.2231833000712
5.85941664575250 4.54211273421946 8.70886503208835
7.49542698886420 3.75386615804038 11.3110117500811
6.38207544472139 6.84552993510577 14.0010492686231
8.88520390241284 5.97595995998546 5.45744853740135
5.78673314805504 9.25400450412734 1.90784170036120
8.14720410887928 8.59025419203078 3.74925162051853
6.29113829912225 6.71992941865638 6.57499578308512
8.81129605842040 6.31052305923856 12.3565991413064
6.34621289020249 9.28419008959695 8.80855574461238
8.38196327733958 8.72527379498782 10.5996820724071
0.805417073664261 0.547339916453726 2.14145549812768
3.54465241285007 2.03130350262396 3.87308938965533
1.44387140466399 3.44816206305322 0.404177833525413
3.51298651873249 4.53336772224707 4.80791890844602
5.24827217273571 3.71891363362011 2.79503533187501
2.88187707133526 3.88671161446084 2.26164773534928
2.36736053812515 1.08101078989653 6.28915261154123
4.889243965813247E-002 1.96538320085780 5.42513509372469
0.236886900285147 0.522558477944680 7.76020317833799
4.65967065669272 2.73691573222016 10.8611323120401
1.25302370740350 3.04431334198773 7.63141618781011
3.70074844936864 4.91990486011733 12.0704355346989
4.43754705245189 4.80993486581221 9.46153993201646
2.19994238686436 3.70795382733104 10.1650457906482
2.81154361349370 2.49059761189044 12.5959086331818
0.322903101397239 1.56963284819567 12.7335547431078
1.08371205681405 5.81571124452160 1.15520789445889
3.62515263684863 6.94918157692336 3.76923628259997
0.996391325750639 8.40456069744447 0.473973530873035
3.75473908336012 9.40708391711831 4.71302464338883
4.22047701546499 9.00737527914561 2.06990327919037
1.77370302431205 8.38064646566926 3.15385856140157
3.17612438254728 6.76240122440209 6.36316354520039
0.620766878532966 5.98050455548372 5.72896655342244
1.95191016633195 5.65264994269289 8.21405058854820
3.51229205488358 7.31943595235015 10.9182221327952
0.909786565519653 7.85015556179455 7.34968228272082
3.35352780964247 0.339959408781422 11.1940099482442
4.73629378678842 9.37493100699827 8.98881029877580
2.13654306163851 9.41420268182437 9.11749531807225
2.97155407758811 6.93661326507353 13.4768540932634
0.527688057043519 6.39349066217253 12.7304150606023
5.99927929318086 0.888229223944929 1.51121543355399
8.29973466611840 1.97950273824028 3.35008704168220
6.23492942004027 3.15300484321973 0.473692171288647
8.58331922235992 4.45138566423805 5.23161878804417
0.334840326856229 3.68095534447742 2.86203365891992
7.74505683226967 4.40459216602224 2.38218579647490
7.48919928849774 2.16214562906856 5.89921984025140
5.09397999951048 1.36224346208478 5.81473047624154
6.66421757612232 0.765578462164415 7.88328865683009
8.23261516095208 2.31991476713042 10.9693372234948
5.66709248823380 3.28097046948407 7.67321008873820
8.69039228539786 4.66116607598784 12.0706772286998
9.71513241764535 4.67084030480925 9.51211827529858
7.03068488846305 4.19348877071559 9.78921257274909
7.58370709484593 1.24124781407588 13.2983497446949
5.01710346593433 1.10690636637445 13.0893254803200
5.86933993614990 5.61313092917438 0.853538491049787
8.55926314988599 7.12833317322357 4.27246444126168
6.45701037440380 8.32357582407536 0.578674575521582
8.38800729545654 9.77055536415265 4.79018568069753
9.01977645433223 8.83800261857171 2.44407304429320
6.53940645438193 8.64602287033420 3.27691307791395
7.88753518465649 6.53604056353429 6.58636712296905
5.49471791919954 5.85605576311853 5.50166449043182
6.13798094751070 6.02219077310977 8.07987681580836
8.13966058955088 7.18332515886661 11.0960640684274
5.81092918657780 8.24944376022852 6.21694347446248
9.10428002131617 9.52029710409461 11.8236490176887
9.46030333889345 8.63009448056541 9.42477497326404
7.00829853544007 9.54693869399547 10.2445709635517
7.94645808276857 6.59977912830637 13.6223350226015
5.46645242723886 6.72009519654962 12.6348129227387
6.89709236314611 8.20165502596885 8.17316841063275
4.94923136512241 8.56611656284790 5.92325120747977
9.05721044315747 2.57930803833129 1.01182127427569
9.33824184643309 3.93721565594474 5.25422468832429
3.49018981310070 1.70149139196220 8.95854716996893
3.22463836611167 8.01443554259194 10.4870922688886
1.54149800252207 1.01813689019089 2.57603932236312
2.14339068837648 0.821456596520251 0.245936912643591
6.44536220588169 3.79611091766633 12.2215138523875
9.00401658078235 4.09025077844111 9.15828985817775
==================================================
Total energy (eV)
--------------------------------------------------
-776.637574692406
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.914281543647754 -1.78119215338580 0.201060532624768
-0.628977568620364 0.365108099926872 0.220937385924375
-0.103064134629824 -1.03399024102260 -1.114408814268925E-002
-0.263271977205794 -1.21823236563750 1.631630082295183E-002
-1.45358408137907 -0.463586673509997 0.833185904045054
2.27118481120558 1.41506113926303 -0.734701090049504
0.950385963365270 0.387258161449396 2.22074322063965
-1.22527342586615 -0.247209373919333 0.565916031623862
-0.763465062438297 -0.737868737575496 -3.52747694395083
-2.10561583299571 1.67256563011815 -0.228013477373662
-1.94612114951536 2.54560354681778 0.777155043785393
1.90676142583139 4.50040088573408 -0.272223059914317
-1.14746441989085 -1.34407598519002 -1.15394192363035
1.80654847652274 -1.67622911446289 -2.07520108658983
-0.995853923207806 1.62310712912870 0.549709584520309
0.350109545484419 0.541011341394536 1.59409226357739
-3.74050178756099 0.623136716244737 -0.131845477558593
1.87801524168683 -2.06250296387349 3.63448053442899
0.399732334210731 -0.287442305666266 -1.14260137435931
0.199872567018663 0.978624079878827 -3.15219962191717
0.956273271567434 -0.273080238942943 0.277761392431606
-2.880171163246040E-002 1.54289876323922 -1.96214464523622
-0.345494624598302 0.684991170776630 0.744126504797280
2.40943568351483 5.470162364853284E-002 -1.23034536591442
6.701590187522305E-002 -0.101422757177399 -0.937117555191086
-0.331818065795656 3.81819022615319 -1.21405892384029
2.67717019315167 -2.10802970489558 -1.35128691805192
-1.34632947992224 -1.42280802433783 -0.318670808669717
0.666040251455694 0.503179424597830 2.35766405656658
0.603192353122719 -1.58808073252384 -2.28552770010826
-1.48630434544139 4.52180105601640 -1.72350023584791
0.379266848939955 -1.11702760688865 1.37239994415417
0.233295738717977 0.766244467624624 9.681915714779392E-002
-0.586808039730154 -0.513357955247761 1.03515405161766
-1.11645798666208 -0.975463030162385 -1.25642540395581
-0.530306156481853 -1.20187950278459 -0.524985346296293
0.859064540722604 0.683462225690657 0.881799883901694
-1.25232918414034 1.75393339143855 -8.800059267345779E-002
2.37760319632790 -8.198461673947323E-002 -1.41947117422364
0.432719259133640 -1.10239125085995 0.178079936876248
0.444384424810901 0.221361757568196 -0.658734760258201
-0.729712455714049 -2.19606108006472 1.59304542816199
-0.149919175619511 -4.415095024939478E-002 -0.449157945484388
1.051139293366913E-002 0.954654045540001 -0.714802895537453
0.788628555206051 0.514064082409387 -0.970906484642923
7.875634054469938E-002 0.519949637147074 -1.67304407048867
-0.499008192091140 0.548581511136464 3.114763062196060E-002
1.17097320326915 0.745875233100224 1.18980388229089
0.682311415333878 -0.107312995503969 1.69658062245640
2.04331643608380 -4.19219371316398 1.61637142662383
0.499744592089037 -1.11022517880257 5.154104980569571E-002
-0.809350034431391 -1.14625633609641 -1.46439432520631
-2.41379332589816 -1.09775888363958 1.58017165131349
-0.705614444282949 -0.404166895350061 -0.314879570531553
0.796309844125241 -0.310566887665251 -1.58816144883554
2.33463741180763 -0.363543465270658 1.41221010533590
-1.04363412432997 -2.45305546877636 0.833541703178572
2.44159939436682 -6.13183059145990 3.21372840809219
6.614104130692110E-002 1.23355461005032 -0.510397810000814
0.293866574221507 -0.454824189083079 -2.02928396478812
-0.324242398738188 -0.608271432329122 -7.656141330099296E-002
-0.658520558040835 -1.04208720429213 -0.189478249569572
-2.41165799546353 0.973099497246453 3.39075124535479
1.01848674246772 0.896773291732343 1.01097628870654
0.672543110028975 -0.860617496528271 1.249335827338313E-002
-0.826853742538706 0.112305287140795 -1.57091038059921
0.369282097406959 -0.291893221526825 -0.193352495826034
-3.16633066514691 1.39969148638535 -0.609083564781972
1.69925589276169 1.05083903190461 -0.369628747344607
-1.05421670451447 -0.202079179785230 -0.559403542108914
-1.97603600647995 0.464212232175596 1.03559327349717
-0.668017381658068 0.415899758721519 0.785638860830056
-0.279626207692526 -1.25275375716020 1.23821703705629
0.506840722042671 -2.31394218030646 1.93440134755073
0.525922178035060 -0.344228531089667 -0.842324504533592
-0.716460378699560 1.08992161247791 -0.709132424093991
-0.353088877069032 -0.161253549506345 -1.34035159973727
5.349037008501179E-002 0.351984718258074 -0.103417617447465
1.27572032315847 -0.701461905033480 0.198084550074810
1.62694517003041 0.494361583427944 1.40230719853856
-0.260393827218837 0.278508988379019 1.38228392721048
-0.156957975208782 -1.05843965693722 7.295078324618370E-002
-1.72940691876329 1.36823945345954 1.97552228309465
0.450785754781004 2.21704157565623 1.22918074797466
1.24699357012158 -0.286906543529545 -1.69442481513571
-1.441326634234147E-002 0.874858520845800 -0.914280206497478
0.473360486208235 0.367676022069776 -3.676588064679426E-002
1.09976275081936 -1.04786391451478 -0.924180484868773
-1.00048747342785 -0.134657365247846 -0.829759061050449
0.522692577034144 -5.608549248678629E-002 0.352386622522577
1.18702660737374 -0.376621599908262 0.960057715197653
-0.561019740746884 1.79396679854860 0.177318739844382
0.731371989312678 0.816799355114661 -1.28806358859698
0.877919217001416 -0.637483730990983 0.826259472864341
-1.42873963338383 0.368221171052797 2.02324717400440
0.196764276450897 0.865093529778836 0.675744968654942
0.941388572576510 -1.51722008816634 -0.326615054771753
-0.539448960745985 1.535489579287226E-002 -0.340053977580929
-0.556232867991835 0.427871315415126 1.13943297248555
3.05687717194790 -2.62969143018746 3.022999303138418E-002
-0.118235406700359 -0.342817759308824 -0.203883191802049
-2.44064006089214 5.61223549977851 -3.04056240746656
-7.042784510428315E-002 -0.301732306631222 -0.260309008317478
-0.254957164443270 1.18639811315878 -0.314502827028744
-1.35923460542672 -0.104383268534907 0.945900624941125
-2.143245781364234E-002 0.463064740704331 0.292790071459712
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
17.6973471187841 -22.3695097158803 -19.4541644166560
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-10.0864916265833 9.28856312676760 -13.0082113362178
**************************************************
Configuration num. 180
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.127490864084615
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.84073989168868 0.227401595838040 -7.601216158721579E-003
-4.679914559838512E-013 9.92150366712168 1.813773557686661E-002
-4.457318518386785E-014 8.174117833317260E-014 14.0728857739393
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.56247937627418 2.03508870658126 13.7235844354856
3.63005443537935 0.972713298437333 5.30561897448532
1.45107428221745 4.40898731025535 1.69376450133745
3.80871538019217 3.51250463040495 3.55644231371450
0.937968014921931 1.72158238780660 6.79810753258692
4.00713266808380 1.65413744184343 11.9708754357307
1.28925678500691 4.14316556351147 8.92785031785940
3.66394956899281 4.07980691042030 10.7080992689381
1.40269782319913 6.94857318322291 13.9142761253038
4.01660580362033 5.94145369617146 5.16652147490206
0.719871535364772 8.93114172333217 2.05451681975449
3.48372189220460 8.43464432101801 3.44700668745647
1.67603590961903 6.54503273193882 6.95158947961316
3.95730861827806 6.50830152249209 12.2711520737700
0.801822806366596 9.04751500071541 8.41491769845899
3.48205135250162 0.305819840557532 9.49170249210397
6.19943214995160 1.58689288083653 5.649858838937788E-002
8.51205418139984 1.38594183250347 4.93308763840621
6.26436594265681 4.22377554263071 1.61922315901672
8.88145413390114 3.11397237942037 2.32944217501521
6.21349815398530 1.92077881996820 6.89100833869826
8.78201096670962 1.18835001260512 12.2050910083391
5.89187739083612 4.53450122916582 8.71268538557084
7.56330550578514 3.66752904714442 11.3412993530213
6.51989572316633 6.81481729441752 14.0396535841553
8.94185062072345 5.95258744981151 5.43897182816363
5.86551780504546 9.18633768499712 1.86493467388673
7.99760998126917 8.53739346359014 3.71767105915562
6.35303147854108 6.70144418683663 6.64885629299652
8.84661489606970 6.22984329752006 12.3731044235245
6.27514158467324 9.26119238687052 8.76024853767772
8.40614548686464 8.65882744152407 10.6644469825281
0.894966211316678 0.598089269809623 2.15956600210415
3.60702704557609 1.95293333641412 3.94738164437703
1.40286390100794 3.49498799497561 0.341754146630245
3.54296998858124 4.38147779250820 4.90926672548219
5.20763070679810 3.67331320341364 2.79199799632928
2.78640710651863 3.94561438616777 2.39179595558876
2.33308224119119 1.20855795621069 6.17000453277363
9.81641266156385 2.21650779259659 5.45013461420618
0.374448007341403 0.492454066290001 7.73309702298665
4.61438111011466 2.69119284647341 10.9691232113421
1.16869663180245 3.07127264693208 7.63100584400139
3.64924424104800 4.95138511651631 12.1210999771047
4.43802399551830 4.82059888006885 9.47242539345121
2.23706114005533 3.76078561523382 10.1619333088779
2.83559560953868 2.48944911603576 12.6424877290679
0.264319135132068 1.59632299398236 12.9197763969455
1.10734586425359 5.88025457609567 1.17825497845338
3.80514758526372 6.79442735346488 3.74751828628546
0.941273009715526 8.39171048980269 0.489656230996748
3.68123002863800 9.36113541200173 4.77455085950870
4.19822868106447 9.13247538244141 2.17117339131999
1.81396015430388 8.36082759106474 3.16559008387329
3.12608114275959 6.78260822517285 6.29301516617335
0.683167441512437 6.04082634669892 5.79904140776831
1.94963071268406 5.53111138437354 8.27954395674626
3.60019838126629 7.22926156897358 10.8916087048962
0.950605484057412 8.00961597149070 7.23505047740109
3.41643681488800 0.395897396161102 11.0874733884700
4.61159524388782 9.26191301271420 8.92452000450325
2.19078102634259 9.17457369172314 9.29960807495158
2.97265498628059 6.97976453125907 13.5896167489655
0.454891274285838 6.31260339277341 12.7399014501125
6.16296621018032 0.818848227598043 1.49640905501212
8.29347042559946 2.00504015885979 3.45299450018782
6.28386317970318 3.10987672401875 0.448052849437239
8.54936581736044 4.43574551106960 5.20215197752534
0.421263998372014 3.64338812538496 2.83973218264454
7.68253542271411 4.25906531154637 2.34321244052039
7.47676427193786 2.12421822832260 5.90879050582482
4.91041852016047 1.39216242855333 6.05248865930664
6.62781166152180 0.709319856487147 7.91044322501114
8.24496361869259 2.13237744722342 11.0571661148717
5.67482312942153 3.21304403864889 7.70757556013524
8.64851230503965 4.70037722460218 12.0178512586135
9.68987666916921 4.69333567821683 9.51544385295787
7.06979876523765 4.24574916108870 9.80395386991233
7.63466010349856 1.18144491311238 13.4169902631995
5.06185597138284 1.07799769356128 13.0925360198527
5.92648516461592 5.65366218742491 1.06627156834313
8.62394913039362 7.13913665150791 4.33405125199259
6.39085273160693 8.36940416739629 0.626628239839633
8.40043142007860 9.69200113996432 4.97894470195557
9.02621105182636 8.70064572010146 2.44999015782240
6.48325588399975 8.65007008616713 3.22626447626247
7.93964444952982 6.43909580045207 6.61572159878721
5.70034051193102 5.77882482352666 5.41570109846619
6.08080019534254 6.02495157944845 8.05328500565606
8.15556321604327 7.09221979279711 11.1901538171194
5.97423188029023 8.26718167295306 6.34568569455539
9.17329049043187 9.55586626494763 11.8605617831073
9.48604919068771 8.61700963815247 9.35210520677792
7.04493506702451 9.44855802688853 10.3184958533049
8.08405675780842 6.69684371203714 13.7475772468377
5.51132069425089 6.74843758774596 12.7268858660474
7.11783955578818 8.06943724365947 8.48948125882197
5.24423996800707 8.82916691819040 5.88141784326643
8.91095874021493 2.57876270122983 1.07663318829833
9.21306432017608 3.72122298399214 5.33871288408325
3.31597272061993 1.63026547694250 8.72364330417225
2.97869689061136 8.20205970157689 11.1509614432103
1.61241201847435 1.02447348031787 2.70504529556854
2.30141080148027 1.15532695006505 0.534034713793404
6.31553163165461 3.65834522409931 12.1259221789378
8.78327145626538 4.57361411057930 9.21579497897440
==================================================
Total energy (eV)
--------------------------------------------------
-776.652334153765
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.42428945783326 1.89918149964499 -0.670841939195277
-1.18999269152984 0.963023300831051 -3.14537709962090
-1.53033860891114 -2.29996162126282 1.652808975681328E-002
-3.144151991462078E-002 -0.250591388247270 -0.928950746567456
-0.115629258494137 -0.713365371140611 -0.370824471222487
-0.300170475651819 -2.17222349743374 2.15039448707299
-0.284202105868802 1.18976878100040 -2.42259297812686
2.87387566144177 0.246084624941806 0.981622301660025
-0.990810302790167 -1.11124788504076 2.76476742295137
0.846694346248562 0.202133415416756 -1.06207138392264
9.446003792202735E-002 -1.81908553081644 0.492311741188617
-2.71970459425822 -2.08813810954753 -0.235623060488482
-0.903764119200218 0.146192048395874 1.57265900667103
-0.194333652654511 0.841195322575887 2.32118584368138
0.438879699982911 -1.28338585885526 2.47164745470404
-2.47705698289503 -0.860580304096854 -1.75194000224069
2.05051376645128 -1.93297406484507 -0.620146659530322
-0.726160579785572 0.611415866391019 -1.49289127500059
-0.960082151052841 -1.89593132512400 2.35523937485458
-1.12849969672337 0.858667181591329 3.77570686474051
-7.808948888113296E-002 -1.16442660096440 0.210708881972486
-0.256230498266286 -1.53477411534323 3.53015804110554
-1.68747478050540 0.149591367836118 0.540976103539008
-0.114070319530232 -0.172570739100068 -1.55057098712981
-2.39923026059547 0.721439746377884 1.44454356025602
0.536978212335469 2.46759048245504 -0.209775463902975
-2.57929739281379 1.57916718371189 -0.776133820023773
4.34136660022376 -0.354811748295947 2.24523548769430
0.490365585865548 -0.184210019205116 -2.25096749147374
-3.03811919342496 0.433852064189136 -0.350216336962679
0.614824636128860 0.842508660889760 1.24518802293429
2.10908337942166 -0.262899275485080 -0.496180442020427
0.155366506151271 1.90822697599085 0.467771667897960
-0.635238319239282 -0.966982355707402 0.497449376236205
-0.929723640419574 -4.876567683402492E-002 -0.140465177027506
0.103391288922998 0.907398080978932 0.420036592087757
1.25682432903189 0.760392874464131 -0.490174016414505
1.15357033764301 0.753471408807780 0.418275427362396
-0.463985217939733 -0.150658219479765 0.672767277367273
2.21183422618200 -0.822231953338963 1.61424027713029
-0.652848115702281 2.62984083039518 -0.897487587416558
0.479720892135029 2.30093200124482 -2.00672321149516
8.083303810254923E-002 0.644197452781465 1.18592425251587
0.201807375243133 -1.60676762758142 -1.42367401372034
1.02012896133502 -0.644845005680135 0.211288125184672
-1.95323681033794 -1.15309546908569 -0.410289416006600
-2.07595079918496 -0.777324071212838 0.961005075605293
-0.126808147614632 -0.322710100811172 -0.403363388982295
0.585732034470695 1.34755923319678 -0.549523327620242
0.492171424250945 1.51526661658788 0.393691477618450
0.120672573224731 -1.959912687546678E-002 0.244016474445350
0.652827852037980 -0.181408130567059 0.645912587834219
1.26921992501177 -0.690901510865139 -0.234797624529977
0.981990110049455 0.102893892562174 -0.543292350369679
1.82838834154902 -0.901164013384398 -0.753276829346364
-0.815648488486751 -1.81041714862639 -0.410593408835386
-0.994268242332009 0.421219379085240 -1.25655412137807
-2.86461391126606 4.66923672613449 0.689622122263561
1.45428510409105 -1.83443665640378 -0.809834384215338
0.717955996164362 0.321618635804026 1.50370201480013
2.89000377893340 -0.461861549751445 -0.411402313442799
-0.723414392849500 1.06563751540095 -0.606111089962662
0.819665767990703 2.448091363005843E-002 -1.45538727623627
4.67618119857228 1.48561538829230 0.441138632164333
-0.318221106317481 -0.285262622818682 0.196953478806235
0.702036465195594 1.960715331659342E-003 -0.988585211745213
-0.630117918852275 1.46177806935822 -0.556358902990454
0.241455639158711 1.108637339747376E-002 -0.399662829587497
-0.426513288795290 0.778762113295389 -1.35304073965386
1.25189975050660 9.132999894472124E-002 -0.148444214657632
-2.03558806084541 5.659685546356163E-002 1.24264849039889
2.40217027202932 0.234040244694541 1.54752360916046
6.503608909581342E-002 -1.015786954594405E-002 0.291894685655365
-0.862852139395637 2.69253713952237 -1.18232177729276
0.768489781773323 1.49533598106462 0.501975969412651
-0.773056058032616 -2.03239626828338 -0.261996550391830
0.289981926284133 2.677235197458218E-002 0.449691574889448
0.774918227010488 -0.459597052789135 0.620040187137679
0.144272876736093 8.929652714295740E-002 -0.576761504035494
-0.674783586697520 0.349147084044342 -0.308683483419263
9.251631132765026E-002 3.00614273259528 -1.88188944601516
-1.29980645473887 -3.404731073007243E-002 -0.818564942377915
-1.671285527654525E-002 -2.66042459729960 -1.50608500495618
-0.541272840969264 -0.846044415771365 -1.56724819256623
0.144673236287619 0.942380419494361 -0.353996815597564
0.401551588852168 -0.352083934391745 1.62073188145485
0.674470936241451 0.584211209911373 0.564042689466382
-2.18333063185838 1.01273911447705 0.856562992311162
-1.04136687252279 -1.40498479150399 1.50384113335653
0.410797212245929 1.66315146145644 -1.00996351727818
-1.13845232157488 1.22889748259655 -0.170578033899642
-0.702972789054135 1.802070211228211E-002 -0.939469439046146
-1.36852050755124 0.276759212024705 1.56619407506867
-1.37782767543422 2.246679328844524E-002 -1.14024358498116
-0.514829673555941 -0.748131581570915 5.271291257685957E-002
0.721732946309446 3.747156026989022E-002 0.682170425954580
-0.664616768251956 0.190761952631180 -0.445427034506482
1.21022343840428 -1.84700729212660 0.788506446454993
0.246085630422903 -1.08708293255188 -2.13153393948135
3.283611330797767E-002 1.197191813676849E-003 -0.216329907458689
0.241891784180653 -0.925176082493973 0.633890335576850
2.56524807521703 -3.71628618867888 -1.43692947133170
-0.732089637428583 -0.645877594437005 -0.655990866598927
-0.127427038642494 -0.570994093734088 -0.127017895857021
0.536520137921511 -7.571482661035896E-002 5.909815674921130E-002
-0.476427653757993 -6.839932019516726E-002 -0.360687625398576
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-7.94109554707454 -40.6904556954076 -31.1520035951580
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.89149230690019 5.68273877474237 2.17678298929880
**************************************************
Configuration num. 181
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.127490864084615
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.85050226922711 0.200742894202132 -1.224909551937456E-002
-4.684131635948528E-013 9.91266745212830 6.979588692475840E-002
-4.455426260099593E-014 8.048306197944388E-014 14.0680964571785
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.65897775479562 2.06495883980930 13.6765313550990
3.64223974912750 0.944042392549340 5.27701919454800
1.45431656643081 4.36980426170131 1.70976398023037
3.84018079944056 3.46194108055903 3.51847272930819
0.964682065413502 1.76905516290619 6.82420594277792
4.09155353665994 1.59737721742300 12.0192576406539
1.36271314986237 4.24099332403317 8.89260007670749
3.71360731649009 4.01714477465961 10.7777570234834
1.44415520150217 6.96726886633414 14.0051264049450
4.05977299774234 5.86499699620716 5.10884619503211
0.667830197754368 8.82478491925839 2.12215560608201
3.46007667638964 8.31829436506452 3.55634229795774
1.71875783549628 6.55788282414096 6.95907149386787
3.99359425259075 6.45316496091913 12.3954249052133
0.826960194692461 8.96568358145405 8.45169311765317
3.45144231711562 0.271571809700427 9.45081540627337
6.26166269770203 1.48111966733153 1.751743138323507E-003
8.42524564095375 1.39175228136241 5.00058342376514
6.23416064221057 4.13432909655637 1.63514798922553
8.86325387491426 3.06185804188107 2.30689796925693
6.16463528318209 1.83363355547368 7.01540881274847
8.77100615537079 1.16177831211751 12.3281496083545
5.84093624309085 4.51801943967456 8.81278524900812
7.60371905783575 3.63091934277388 11.2656216749333
6.55836089921022 6.79193961967538 7.947303451483714E-002
8.95688931426827 6.06108073663131 5.51077515194498
5.76621550674743 9.12241228932305 1.87816872201499
8.12178768499840 8.46523168915578 3.75842567104653
6.39819073324405 6.69132818700430 6.59745086651334
8.74808899999579 6.20171578236423 12.3442727160154
6.30780130867371 9.31269427828194 8.84095165599846
8.37272128862346 8.68603955870487 10.6925634568952
0.835744437446530 0.642546049264134 2.11758911431215
3.64854652278661 1.88639109536097 3.97097454592718
1.32750987322581 3.52255474675478 0.314292907970395
3.60405582794108 4.30791736712814 4.90501814775820
5.37533805494796 3.54378201553713 2.88979092926376
2.87071877801970 4.12352708411593 2.44527395219406
2.32702402723272 1.24350079006948 6.18990380462162
9.82826645990958 2.09372369353225 5.54584705177721
0.380789975650817 0.635864944070900 7.80655882506092
4.67061353258573 2.76451098085071 10.9837130760599
1.27829327076968 3.09952572776581 7.77501299320883
3.68265916275835 4.92467831581049 12.1262382611283
4.44329792435094 4.70825053394001 9.57866737539914
2.18907843816715 3.62816788031519 10.2269911258511
2.79167496354507 2.39765440360494 12.7203012449531
0.254823365971148 1.54877535268820 12.9329162677859
1.22076780020553 5.89177349043268 1.16339204489658
4.00673515050442 6.82796751522516 3.71962912220298
0.955020422149712 8.39845714934135 0.516994372383400
3.74531881089133 9.29724054854138 4.77706568012679
4.24999418478224 9.10433243713548 2.26415776610341
1.92446642914956 8.16295425197686 3.10892770209419
3.23435093562123 6.61840545273078 6.24028602483301
0.718477946884710 5.82396815707880 5.78713294321606
1.85513315501297 5.68852738457057 8.27902868973115
3.64203987562945 7.21739898352848 10.9667954988859
1.05201776889542 8.03514919196051 7.15234629517728
3.62441516877562 0.421503190466440 11.0642772358929
4.67110517393622 9.18400258281440 8.92868613713747
2.18405303519994 9.20173497455404 9.25241554161328
3.06054731081327 6.94198036835664 13.6158584805730
0.532622151611620 6.34861930081861 12.7884658575758
6.22538607657820 0.765498414805326 1.44931742322403
8.42054857593865 1.97904932525797 3.43304002329402
6.08775683087943 3.07664886335065 0.342541765665298
8.62623123999234 4.45844941362252 5.25631448132320
0.352772196402687 3.78200350119971 2.66700527958110
7.69237524952853 4.18406871493723 2.31152650285723
7.39193419235317 1.96926927764707 6.04450602413584
4.82160236052204 1.30302432830710 6.28562158229203
6.66719485828011 0.748376018499813 8.08855297333608
8.13168349720454 2.12317384130778 11.1325679851473
5.82401806992095 3.32292197201995 7.73284305006550
8.65400893344406 4.67219490161848 12.0245671125266
9.65972044173612 4.65426756404795 9.52415196863426
7.04471422278129 4.12600576886322 9.90004334088282
7.71252721234152 1.12038784864942 13.4492154379705
5.12472831461853 0.971070556156869 13.0297374372275
6.03863646651625 5.74758979751945 1.14747675783353
8.54793679548080 6.96457343424935 4.23597572309011
6.33734583027448 8.24725829083869 0.662642479223269
8.48256348754110 9.58034165852743 4.94330864105953
9.03581415790819 8.62021847547381 2.41926927281912
6.51225642476977 8.70435201634484 3.28072490300104
8.04517109804894 6.51597588112116 6.74835719422775
5.60226769781183 5.77197805667500 5.56319461429624
5.98091304033230 5.94722042135446 8.02531089656696
8.18641632098096 7.17653962430455 11.1585516334767
6.05688343839163 8.31320762817949 6.38731938796250
9.15222907555547 9.62810109912094 11.8879833107429
9.44489231235298 8.75368178147425 9.41421923985065
6.99853176438347 9.41440875525769 10.2967811525222
8.12114662471624 6.60395636005310 13.7868437946975
5.55893132915429 6.62464265754064 12.8952675253059
6.98031083148781 8.08527248427825 8.40097429278750
5.15417510001699 8.51304264629280 6.25708133780794
9.15464788889092 2.24265165510134 1.05306654096480
9.18605213425772 4.00799413232269 5.91762828030463
3.44720542437268 1.59397755292794 8.97710647552472
3.32525032236354 8.05597150642842 10.7666176434424
1.46685104860707 0.987142926248418 2.73641425398138
2.19471039442732 0.942842972654405 0.410722089482922
6.49639826178619 3.59318540812390 12.2715789038517
8.91531255290878 4.93639597069502 8.92224135389627
==================================================
Total energy (eV)
--------------------------------------------------
-777.679691600668
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-4.43869273980653 -0.895528076572594 2.79012917440364
-1.03404988660941 -0.194663149059063 3.389845889712056E-002
0.100650630615387 0.634345800098692 -2.64258484747364
1.36837642721938 -0.635759482648957 0.117697835594331
8.683979355048257E-002 -0.162715624594827 1.23957990059715
-1.36821958877107 1.95815581537066 -0.415379426820798
-1.72649404975474 -0.303080866922966 2.51139972641937
-2.30728446336905 0.616925557126498 0.853642373903166
-8.609462220687737E-002 -1.88622426672851 -0.382238877393058
0.396576161755287 -4.841299444862513E-002 -1.79877279861634
3.94823181417715 1.89188643683424 -1.21972290783662
0.242580899972607 0.918450792935874 -3.24266564268828
-0.183369497749488 -0.516699437020469 -3.12826547637268
0.518414332947588 2.21762293541075 -0.561153287808132
-2.49491364900075 3.44014608959443 6.348239212939283E-002
1.21683630234670 -2.30914449608683 9.270332648993283E-002
1.05210902935135 0.563003119079335 0.790798829086136
2.23767681861874 -0.554244550626452 -2.94636326192221
8.684645653160439E-002 0.878663266158891 -0.773467235600134
0.801842411024058 -0.392284095718115 -0.147174353183433
-1.35445718273062 1.61232794411932 1.71559859286962
1.08479229466098 1.30654992754711 -1.97484232522889
0.905060492725486 0.666307029196715 -5.766101602067166E-002
-0.253858768213521 1.233438878917534E-002 3.01876679024598
-0.588605852288306 -0.291898470081650 -0.670019696583774
0.673509285926340 -1.69161459747390 -1.23371195291054
2.45525165504325 1.26261258944736 0.417516956265672
-1.42454678522885 0.836923253579152 2.361378071377140E-002
0.705549882089290 -0.169537449134419 2.86926259583557
3.63319760470595 1.83410614546316 1.48138056691105
-0.766808354021378 -2.64649812224394 0.753189159143702
2.63010530512660 2.20571339545194 0.300620316994956
-1.13892842934759 -2.90470226334531 -0.275146117895850
-0.360010379621153 0.760573502626928 -0.975826211756883
0.471526035262792 -1.02790877401472 3.630092800588126E-003
0.186666871587309 0.584208744882597 -0.236512373120749
-1.78375890263693 0.518830216118471 0.357888605326945
6.880129327313629E-002 -5.062937777906162E-002 -0.517176090940617
1.52769436343281 -0.738860992902555 -0.819155050846547
-0.261573971362697 -0.133673447167414 6.238532297154736E-002
0.187778643218896 -2.30030224565263 0.951370143884761
0.280043655231778 -2.46982921278277 1.40605836302929
-0.163513890059458 -0.890241888837904 -1.97010438450103
-0.115570333819307 -1.49876780146946 -0.669311103925011
0.640299024106616 1.35861938185394 -1.71415057372109
9.635050285063809E-002 1.17770005916453 -1.18206937014193
4.88410258392056 -9.998475177598717E-002 -4.06730041466784
2.50608133863223 1.28660091566996 0.827324225080774
0.483016316270442 -0.168925266935986 1.25445954723927
0.431068065045546 -1.72839400414722 1.58565886757726
-1.246871577194493E-002 0.645486635445972 1.32197005405695
-0.172178390230036 1.51967508209059 2.28505424326602
-2.64853965082194 -1.14869935206311 0.855140161700136
-2.53888929609968 0.988630707889460 -0.751873127139375
-1.90806154893372 0.676579771267019 1.46937534884156
1.11547492676579 1.17986036964565 1.65369475999135
7.683126546315804E-002 -0.796907934972225 0.933372907101880
1.47300537397000 -3.46511864730925 1.38645483187457
0.506917523984920 -0.656486598980969 0.232436064210746
-0.739166621527609 -1.47903918098662 -0.516723606828927
-0.392386616259124 0.962027278211653 0.283628538164607
0.464768469505137 6.344828444296326E-002 0.588074908326448
-1.40936840341644 0.750809706061866 0.660192441097526
-0.872179442399953 0.447284274126772 -1.17795473079388
-0.857758630331955 -0.985171910759799 0.161191904215982
-0.539299877698884 -1.14605986616838 2.06710220119120
-8.853065960473448E-002 0.892706437532570 0.744149243719023
-0.118054928287081 0.957053620039955 6.778823130283251E-002
-1.41260222713046 -0.775847656604829 1.45051385282856
0.358302134841856 2.365899718877225E-002 -0.859728730162256
-0.242158493924757 0.329394183293985 -1.00415469731950
0.960360455086605 -0.115261935153737 0.165637446907306
0.412805102548468 2.25807649990213 -1.02719189800903
1.20950373470271 -0.778581088681166 -5.460070617974171E-002
0.224407173354195 -2.12068163064605 -1.21316806215058
-0.449987093232790 -1.50002112069893 -0.796098259670975
0.664314719507267 0.321449335236760 -1.34270124473084
-1.50136439327922 1.76504264218267 -3.32155104788094
-2.68180938085526 -8.266754345648825E-002 2.29819771552801
0.598124979932999 -0.136113625555698 0.969341103610035
-0.763547485592226 -3.39666107363722 2.00246245254939
-0.616189187512119 0.528658695233029 -9.598098683365154E-002
-0.275043902633715 1.14109810954845 0.248894324852318
-0.220674996939075 1.63057925392445 -0.206005680711659
-0.991337124147615 -7.655902156084896E-002 0.445766997583745
2.27263380831729 -0.678642998073714 0.892174653065302
-0.978839684712559 1.01478707084052 0.248003299953555
0.521500737444403 -3.768158147903461E-002 -1.12505013415978
0.227870442748345 8.277786485333090E-002 0.314567880003213
1.082505271358806E-002 -0.999473688589118 0.311664056780637
2.12876678707494 -1.57491165226316 0.162153160752944
-0.998816033662286 -2.82347227446754 -2.09532543141762
8.818312250926989E-002 -0.607181166528138 -0.145463100390700
-0.100208528259358 7.845732988235063E-002 1.57320716666689
-1.02309198605924 -4.994291270149268E-002 -6.785084161033637E-002
-0.642521927059620 9.001347676377525E-003 -1.55567073705396
-8.143876847821147E-002 0.230653736641151 6.769165879882684E-002
-2.31344032846599 0.512802516726951 -0.640123934626180
-0.726984427247255 0.984746263390155 0.770925890545262
-0.127222399920958 -0.470964439410435 -0.423997075393824
-0.197617008481777 1.05963323290094 -1.00846491272857
-0.935916986193736 2.49577801906993 -0.102371047583791
0.939832269210432 0.277839185740829 0.806612632919931
-7.723457134578980E-002 0.358664830417365 -3.207949996832297E-002
0.355544640072216 0.177908279383630 -0.420561251468803
0.977272198009179 -0.280571381530040 0.645526905242383
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
1.14587400128831 -27.8381284465610 -4.46708181184700
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.43301834851652 -9.65312804627190 -18.2132954228554
**************************************************
Configuration num. 182
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.127490864084615
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.85653008055933 0.177188551623176 -1.504000637138618E-002
-4.636948272629256E-013 9.88091668273745 0.119913264395888
-4.450645479518021E-014 7.930243923412692E-014 14.0672480549263
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.58241949812900 2.05214274237957 13.6837972982652
3.70831788763562 0.864402815601211 5.30933107841342
1.52444478437798 4.34580355795571 1.64722012927272
3.90569623456065 3.43015609736866 3.48486843726436
1.03665311421235 1.74229236726084 6.86212433586456
4.08810821666516 1.60949955026355 12.0513670968338
1.41434946088557 4.25112494355345 8.95254174571004
3.66019183573246 3.91928890191618 10.7949947078966
1.50120156680266 6.92253225874744 14.0101500845744
4.13702649072641 5.80435774765127 5.04275526452439
0.797723002339094 8.87692585348847 2.16928768537656
3.34692138448001 8.22959316067936 3.65462037461596
1.74730189628434 6.48789061700801 6.87083521401778
3.98354926919198 6.38795646929450 12.4083084476217
0.781075148818102 9.03218149703927 8.47465317416664
3.50657123450593 0.246489091268151 9.44706440499663
6.22968230330368 1.47516302686951 6.192035777896559E-002
8.43846658452785 1.35401909732329 4.92404223419855
6.19919454685541 4.09919974497974 1.64826302595379
8.83899585537301 3.04420004241939 2.35734654124873
6.12093620389341 1.86742258760272 7.10891148173206
8.84289067156957 1.09018855758427 12.2499197414112
5.80734453611940 4.50852571766931 8.80179833091361
7.56267737614905 3.59896274056515 11.3624281805546
6.50923197875052 6.72399690253145 0.137233289846714
9.01127480887335 6.03399900765603 5.53810457917697
5.75943140344875 9.16916148369756 2.07341146758381
8.22936754796062 8.44333932797246 3.76617925602928
6.43519660786616 6.64919058747308 6.72296556561751
8.84743386580999 6.25584150185626 12.4350304732011
6.32880772814201 9.23443759619534 8.92737823033716
8.47686355915894 8.72600795005864 10.6340025250569
0.810632728309641 0.608676174049737 2.09979589914027
3.60670361065277 1.78799364321642 3.88481161280948
1.33265956183423 3.34168599911527 0.444631257403762
3.61942680403997 4.28746313734736 4.92025707539324
5.40188746981454 3.55962736371085 2.93013662831903
2.97707930800782 4.35717718195414 2.36932716687265
2.38897179111394 1.14983415074734 6.19315376822943
9.76490913309520 2.05517899195377 5.73602437544042
0.428816078193259 0.611532445996302 7.91231657293987
4.72435697733525 2.67185054499960 11.0310436775377
1.40356539602752 3.05464804137521 7.68359332355570
3.73782323198510 4.77110148469714 12.1536166640718
4.48044696803835 4.79549039801224 9.63420229376455
2.18382956277553 3.67026988816651 10.1906088421821
2.80416732742733 2.38991032975824 12.6405500615741
0.342470866611540 1.60183531491033 12.8426185438427
1.34434032325990 5.81407113878065 1.10009081966404
3.96792269562766 6.73365824457614 3.67219274821615
1.05379214462468 8.36781627273381 0.621568691934918
3.71284932689757 9.19088101321404 5.01991482185174
4.16216562672456 8.95206820184844 2.42349694497241
1.88029498774358 8.24174394870492 3.19961775415758
3.25428176775176 6.52462934495101 6.29660316439652
0.789147498555900 5.71897692173051 5.88767994945215
1.88284638778098 5.72500057175634 8.35260644895784
3.72030804507661 7.09820813044283 11.0482660512992
1.04787825502800 7.95721708657948 7.21850497511207
3.68595537415267 0.409489284496728 11.0180242847116
4.71101534972583 9.18706096948522 9.04265290324125
2.16121768491308 9.22586812951558 9.31478976875306
3.04623361059525 6.92829909594018 13.5620113381825
0.543253716408699 6.45841038196147 12.6882020816902
6.15833100311942 0.717605285642388 1.52864010178576
8.34373517721379 1.89978712121016 3.43538484100132
5.85378213412061 3.13583458940402 0.285585428169910
8.62654106571472 4.56291043275042 5.35258884860962
0.301298892222927 3.82653160098582 2.61985401790962
7.70819027021628 4.09077975889304 2.16911170824803
7.29688482809831 1.96028730597727 5.95267083034822
4.72869942665311 1.32035362113879 6.39058677153148
6.70976788969475 0.860034330293570 8.26695854908406
8.27986506855132 2.08518506447617 11.1290975777385
5.90017986374316 3.43036271860713 7.60060832512606
8.62817342671189 4.62612168348821 12.0701482843342
9.80943107135945 4.51502154509968 9.58234881275591
6.93869211497594 3.94297530168547 9.80896974174434
7.73104780625485 1.19998174259152 13.5186226288391
5.11554259919401 0.873642590274778 13.0983619211285
5.98082243585278 5.59145919115687 1.25985452759786
8.58436559787140 6.94954445812766 4.25386366888542
6.24934839927138 8.17959888474980 0.810439296880467
8.44806081095206 9.58916427013204 4.98116573655443
9.11968420630354 8.60356459070653 2.45952259980300
6.66019866165440 8.71505127501958 3.38064494268371
8.05344141566558 6.62699832432191 6.75876340474279
5.60318321739775 5.84507237793839 5.52334532722188
5.90339047536276 5.93908853456422 8.11560613454803
8.20190126416345 7.13164369378052 11.1818199142093
6.02139886290048 8.15422589603312 6.39019269816037
9.27501167229478 9.51493099511394 11.8337801626171
9.38623493598166 8.64761680505979 9.34005564725370
6.95681010541999 9.38382659080943 10.4783691756779
8.05220656539500 6.58192355973571 13.8250635825516
5.51316221790331 6.42651188860255 12.9305133778147
7.14420532403023 8.10495029224950 8.43247980016343
5.11258070557455 8.40796989294038 5.94626252387368
8.99606492574885 2.26930978866870 1.16315186788822
8.79339910964146 3.65329097679358 5.72747493736965
3.41552890286246 1.51594461952383 8.68776939385396
3.19881368752388 7.87943633075137 10.8819288207153
1.44853193687510 0.996069600375123 2.76800675763202
2.32858292470211 1.20897386295427 0.468027530083167
6.45497364691325 3.52310991989640 12.2763428927355
8.99888740194804 4.26751214465022 8.96086752106567
==================================================
Total energy (eV)
--------------------------------------------------
-777.431577520092
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.82440117882130 -0.871905441838648 -0.634549965730563
-2.59481145280186 1.73277412245513 -1.07160661796060
-0.904797604221082 -0.733612411448144 1.36427676923735
-1.96399561214303 0.117810966087298 0.860824571709277
0.791043457672118 -1.30791386103445 0.984985295548952
-1.453375380675567E-002 -1.99873150521540 7.935754881412306E-002
-0.924429999541032 -0.261744843908303 -3.63637480644428
1.89197704744782 1.58293776412746 -0.525235863150229
-1.23466844697879 9.043918414959555E-002 -0.508180706922506
-2.38531265088111 1.29754993096836 0.919261242420988
-0.881475801192960 -0.716525485279431 -1.57469814234797
4.16522985875539 1.19220877165227 5.542850316960114E-003
0.617919342435456 1.12054538215523 3.04817362877846
1.28412859801743 -2.23381602926555 0.275697848926394
0.932613694403944 -2.01459114307901 -0.243084031654115
-0.791020057590061 -0.406290856238330 -1.21590563416213
0.664524664575755 1.07472907989830 -8.328835456047182E-002
0.221452243252350 -0.157363614011653 2.50812297102989
0.313089649186115 -1.44777141598623 -1.35259039010098
2.05151314547585 -1.15718270149962 -0.140784771028197
0.896150293024583 0.448849639172151 -0.813758647498099
-0.392008832402179 1.33850251163888 2.18978628821300
0.247843954516397 -0.277425059592458 0.427271559333739
0.349750828272685 -0.448383419100264 -2.06496694242955
-2.72299854566815 -0.276162024918581 0.984466334963432
0.606564551993316 1.39112357031269 0.780410907503873
-2.354054492323038E-003 -4.64089968250701 0.379950958277152
-1.44600621739310 1.05421397718599 1.40938475761789
-1.02588138138086 -1.47855083186108 0.337997625718345
-0.846004647774307 -0.703490709000285 -1.60462138211997
0.290622571437045 0.647857390071494 1.20862838130527
-1.80813567199503 -2.07207522062982 1.91993120461244
1.21676180018612 0.927059433415320 1.54543401648811
0.304933290737966 1.22829635878800 4.439927042592048E-002
-0.233450133329640 1.36643119197481 -0.410909394168252
0.274030479556474 -1.45143697642235 -1.79287592060850
-0.821977956931570 -0.357532131285683 0.740245631069509
0.904527146271227 -2.35574162945439 1.25547534504874
-1.23552583347367 -0.245678147595855 -0.377187436883156
-1.49377764538337 -0.114489991492438 -2.10922566605799
-0.572734808760871 1.90040676279057 -1.23690629616904
-0.266557017741567 0.526048919491006 -0.490155380821525
5.236742439862650E-002 2.25076552425814 1.38519323618274
-0.540914326388810 1.05257691710166 0.440342882406645
-1.67581540683510 -1.24277245910721 0.760826386461371
1.67852786861628 -0.753775639771856 1.35787633168433
0.445456340542142 -0.288272695821172 -0.666299550055597
-1.09839516823778 -0.862200775715580 -0.428154640940076
-0.554379180760984 1.14817691969021 0.151007463374237
-0.361527119498784 -0.495901140016156 1.48715343473625
0.480931736351978 -0.518507544901956 -0.149555037063689
-2.227043978977983E-002 -1.80393873413476 -1.11153592800444
0.971823631870255 0.561921547845835 -0.267680896490926
-3.24030788834675 -5.753391664156528E-002 6.747300780784067E-002
0.429037176744548 1.660538063418240E-002 -1.41788767855174
-1.94105657695360 0.280430545144178 -1.36765463859147
-0.302679444453218 -1.15266319143622 -0.215485760629599
9.298437029419034E-002 0.646283714408381 -1.79155732997532
0.384272619323567 0.269411296811006 0.410143289988370
-0.525811444849562 -0.271038754931565 1.52012238532451
0.625337042809108 -0.653382501724184 -0.673775792644722
0.122228958065241 -0.527230090701700 0.619029325217481
-1.14412958872504 0.942271575651994 1.21765506266097
1.25055429756300 0.574498690795360 1.24579020748399
0.185792564518546 3.35258420386694 -1.39646182617888
0.410701377769963 0.770927495976822 3.912863427686560E-002
0.936903902193103 -1.41658368762206 1.39304333962771
-1.33508805779810 -3.77296903082711 -0.682113564976492
0.593646831308718 -5.747188745391611E-002 0.993518735697234
-1.23709980492172 1.28590177780820 -0.276929065154720
-0.483460083255990 -0.510546787324734 -0.574413846727595
3.38573274306217 0.575123047702838 1.29633211074887
-0.710564680114371 0.636171040207416 -1.27279340411754
-0.693708905340713 1.55367954669471 -0.661295369424288
-0.540696890811877 -1.88727386195431 -0.775938550929788
4.421454985440901E-002 1.20083634922843 0.112796007969529
-3.74493304146055 -0.528372968180262 -1.89611324565870
1.95696156223567 0.315414676199624 1.85282801842080
-5.311804974026992E-002 -0.444859197605257 -0.517977738346123
-0.366039965619115 0.740889734894211 0.107482948966318
-0.261417821795089 2.57084487952899 -1.09134074107422
0.373800613341193 -0.382619120356086 0.517705450095960
-0.468826769379749 0.393024104670833 0.398122522259098
0.723664945371287 4.347157619125546E-002 -0.455463160069402
1.06272143903512 0.424619779451332 -0.664633133088294
-0.326042239162904 -0.201479442505966 -0.298809860959335
0.757099434593022 -0.258153534574686 -0.239665332111069
3.33862313073563 -0.267015789216981 0.713658153365494
1.26941554335141 1.80261269753513 -1.30337080368033
0.907222015660338 0.867645128296884 0.273715847105856
-2.34569304802053 2.48359008521862 -0.642546996872742
-0.455693616925843 2.991370506406049E-002 -6.437629673438633E-002
0.843589513617613 -2.415959307687843E-003 -0.840848315514740
1.16964784395657 -0.738521151830369 -0.249070091403001
0.527755934598281 -0.232244117844959 -0.129594087567770
1.22645712988055 0.767757054698214 0.277828558167917
-0.431006906240512 0.324804114693615 2.131656270218727E-002
1.97871747214082 -0.731499589320322 1.00560352058108
5.774565174405469E-002 -0.135238837657374 -0.479537113905119
0.203953308526119 1.34556579285608 -0.329935788973767
7.815950553265447E-002 -9.813051291859794E-002 0.242066611794598
-0.381294483888334 0.551129602922454 -8.569746876214447E-002
-0.610581302104576 -0.323008185419114 -0.936719385135532
0.235040974099011 -1.32634031273493 0.595336325583512
-0.299868324329620 7.333701009215445E-003 0.279634388844881
2.05581197560789 0.850521372968287 1.79998834744592
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
3.54613314589542 -14.7754774561475 -24.0821725566002
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.65383626069620 -17.5258091703976 -2.11664482482814
**************************************************
Configuration num. 183
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.127490864084615
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.86625891762684 0.161466435609676 -3.086652893651487E-002
-4.540721954029637E-013 9.84498969844335 0.165776735243460
-4.455514036326468E-014 7.664690454392869E-014 14.0636261590633
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.72143997623924 2.01190912978085 13.7089181482087
3.73069462982918 0.926839051832554 5.28974117514511
1.56718447651027 4.31425067025578 1.77168337564944
3.84070222698222 3.44334519813559 3.56293593140230
1.02024468441016 1.74468446958909 6.85711503070649
4.03376630957851 1.50520645334448 12.0236586483393
1.40599004539546 4.20484711842732 8.80532516594510
3.73863243605816 3.97830973670396 10.7323494736180
1.47187869457545 6.87890006295507 14.0118563537259
4.12924325427410 5.73977466531757 5.15830415229798
0.759397039377399 8.88207699769777 2.17291835253415
3.42497227378880 8.22650467489626 3.75961255735530
1.75795005300300 6.48855379873032 6.93923763474905
3.95260850004194 6.25838471043171 12.3934677952160
0.815890420377053 9.03176900571926 8.52944059281191
3.43623520498451 0.183928450336470 9.38254913408627
6.24120336974970 1.50445518770811 14.0434096946392
8.49896741711354 1.32824400819115 4.98526502633630
6.23406073084598 4.01941018127356 1.63550862243142
8.90859591997779 2.97869651364691 2.38788227325451
6.17345319469986 1.84685112115413 7.07939279338545
8.85529910327726 1.13910958488811 12.2915338376591
5.87630448410137 4.46236671003742 8.75960279703272
7.62641954523536 3.57788756067705 11.2896790592937
6.42239971678852 6.72928053802587 0.214691618608764
8.98765183956477 5.99317259832393 5.63877107017316
5.81589146154360 9.04297386379495 2.14574228868775
8.25097146720408 8.42941447701635 3.89246784604745
6.37340941588081 6.63393831906392 6.74655374818726
8.86002347420459 6.24024318588685 12.3990718905564
6.33083341247644 9.33296853632254 9.03700414094871
8.50383130223791 8.56608981764658 10.6673914298690
0.880150574598788 0.675056114798113 2.25441761514701
3.47446712958867 1.82688204813135 3.86734491906687
1.22180247698372 3.34737224291051 0.525496990780229
3.59392448403114 4.26672290540718 4.93824493322976
5.45392212377809 3.71806395847042 3.07175212768731
3.05829392512502 4.31041982468270 2.46284708360494
2.30551275379646 1.09659440824551 6.14761388317763
9.70560778480795 2.09867443196967 5.76000399169665
0.370628495880092 0.654455968216256 7.84161678918765
4.69490957792784 2.62818096451532 11.0636796611075
1.46805341899071 3.11993570431826 7.64122234172320
3.59675093708119 4.67182049503572 12.1958279570200
4.46676939167908 4.71307073023568 9.56605858752837
2.26070866195884 3.69818943379115 10.1704566406800
2.75537273257431 2.29463565116872 12.4833809622794
0.453850315778045 1.47782076052223 12.8322415195332
1.46550395974575 5.85476277917249 1.20203395078917
3.87676144932343 6.65064512135092 3.80708314814081
1.08682140883634 8.33203477745348 0.652983229943089
3.60081478762852 9.14783311880417 5.12295285889013
4.20872930614325 8.88934509976215 2.49624624718696
1.80185214870124 8.33946775595946 3.33546276608005
3.19938607943919 6.51810749523742 6.33309376170444
0.747493421958679 5.77084401976130 5.96193218388041
1.96972719527591 5.62121883945384 8.37378768120580
3.67706250095466 7.11481616007856 10.9386623316575
1.04677562295145 7.93830586935504 7.27623426597998
3.56412135438207 0.341808978801142 11.0045239626422
4.67872698774567 9.14083661230396 9.02999190844769
2.11067064981826 9.17786334076177 9.49359186961719
3.01597356527972 6.90248597784556 13.5439712198072
0.537488960906502 6.53936242919808 12.6610502162165
6.15200833202976 0.817334085632910 1.48920422327997
8.45809071284354 1.80036314088902 3.46511973643847
5.72668643460768 3.05823380964524 0.401755458634454
8.56767493680379 4.41153247131128 5.36667045395677
0.308404835226497 3.83454485153776 2.80797116515296
7.72155799977808 4.09166234690243 2.01269784190399
7.25004443067544 1.87299923231278 5.88122776069966
4.86145280727597 1.28322842039889 6.39640941988638
6.63495794434319 0.957629068861398 8.29527355242598
8.36426901122281 2.16542176263018 11.1064821239292
5.94427524700036 3.32334649926398 7.62161005950981
8.57043661020567 4.71491782678164 12.0490960231111
9.74355083197535 4.40806648607061 9.50218221198320
7.01785905983676 4.05048434773507 9.83246068466969
7.76363802220683 1.29908957105190 13.5082589688967
5.04155383217185 0.925141992098425 13.1393384513661
5.93047188661230 5.61456911360299 1.29998967867786
8.64489733391358 6.96598019030100 4.35485045202673
6.07712886522675 8.11706038945638 0.877819098438038
8.41135881518824 9.51767257877968 5.08924424080499
9.06658504907959 8.69044075213032 2.45166857765570
6.67746544926582 8.68874840130008 3.47754580891277
8.04095593171841 6.70436450109058 6.74119933901951
5.81035933493013 5.84780575886298 5.42358786825444
6.02399205383846 5.91435128299523 8.13172767032741
8.28777991534051 7.08318995383586 11.1654522807427
5.94445797445517 8.22046871366222 6.40211554374850
9.23048571652092 9.44425593356070 11.9437304479984
9.37851963385492 8.60421670725041 9.29281610357314
7.03215264116884 9.27409194330375 10.4678574909997
8.01626483054671 6.65949111138678 13.7947190084559
5.53188772203475 6.57102944139168 12.8596909804034
6.74153965088385 8.15095027287929 8.26963500018753
5.11123148052617 8.31924511950691 5.89034654579159
9.02668215931492 2.21377650764090 1.08057083979173
9.11457545758663 3.71845316159677 5.91626540493312
3.45802503470372 1.59211906559633 8.87970299721411
3.52841642388552 8.08639485299882 11.2370507824286
1.62473355159513 0.723255249294076 2.82607873039585
2.33014282848715 0.840622902187379 0.355293782691039
6.58223908175475 3.46776962725622 12.2217602680427
9.13620063746021 3.87718312073413 9.01342817471610
==================================================
Total energy (eV)
--------------------------------------------------
-777.842935640914
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.21977377834612 -0.499352630280594 -0.177428956599947
-2.47840462064006 0.133886171339165 0.839987977366264
-1.77793812219465 0.779241349608202 0.305832348793321
3.05005214696133 -0.601588735232897 -0.804311382407507
1.17733159672606 0.198810419011802 0.312237965225939
0.935204786562857 -0.571390496375771 -1.64442037111619
-0.848431290620971 -0.741808600598445 4.40643207318983
-0.640770567237843 -2.58937442325277 1.39832133574714
-0.484315124712091 0.657496836298774 -2.449781325940981E-002
1.36008427851500 2.55888716973012 0.528749704034118
-1.605421131623529E-002 -0.356066563609961 -0.176538717080809
-1.77869819378829 0.110894318513580 -1.78854459535472
-1.15094210153253 0.659357483724173 3.46322733831064
1.15008394363813 1.70643751061062 -0.861077718152913
-0.817010014409247 -1.66544743737014 -0.423664139866842
1.59193055635717 1.36108355891805 1.13283891877371
-0.369421519220142 0.593824638330903 2.40736387678901
-1.58962420401439 -0.656383992152980 0.685985483997486
-3.46121561319128 1.31976162071676 0.207887852099376
-8.197095667474230E-003 -0.122623269091303 -1.52649943332669
1.45932380148249 0.646267327397453 -1.38862203268545
1.60450457539973 -0.250267533403376 -4.140336256142520E-002
-0.246991503912543 -0.357730844389810 1.72128171293186
0.177432869853969 1.96902226300969 -0.364095090489417
0.181374921787822 -1.79289295595704 -2.05815163488561
-0.264024179920082 -0.755687628579337 -1.06675269000150
-2.296665341847811E-002 2.31176724767313 -0.298722586129763
-0.352427740882691 1.01167820868361 -1.52272175842693
1.73052193058674 1.89147655841224 -0.991846578827515
-1.02351374271717 0.207238840943593 1.62922540514434
-1.69403218729561 -1.49939413338479 -1.05954617598270
0.693671714188813 2.04473358500571 1.14872991247831
-1.04015793427061 -0.514121437740654 -1.30530876671019
1.00100948805549 0.502452114771735 0.864838778287964
1.71544088409312 -1.39675126755597 -1.46002120674435
-0.132571329781181 -1.21268622901931 0.780782138685194
-2.15564725129406 -1.11950747166351 0.402201848012305
-1.84691116063929 -1.16823607338653 -0.996884087549585
1.01120493822030 0.185278019406330 -0.602764440441802
0.681708991298099 0.368828415760766 -0.558508647883347
3.352074803584684E-002 -0.394214877688205 0.651561375411362
7.127819126941583E-002 0.948979340176568 -0.869779509739664
-0.537598828612169 -1.41263859809074 -1.69132865306489
0.658422762363626 1.84779713806664 -1.164945627974628E-002
1.84738527895896 0.615993806732883 -1.83578793719392
-0.925417699345216 -5.548530270440961E-003 -1.47491906944269
-1.19027201518848 0.726362442341223 1.86766179567803
-0.833098036359176 0.122599553934652 0.697988831097769
-0.752905439629805 -1.22192273390742 0.655157286965295
-0.167681052736119 0.693889395738839 0.920672339234164
2.729369160908667E-003 -3.925003824279166E-003 0.170095251205640
1.07508526914004 0.249651352864500 -0.502759365435273
0.755605404988432 0.453762351376081 0.306064090356448
0.944728993425048 -0.561992418756181 0.353138214195277
3.07387336460681 -0.481376936940506 -1.76900114054180
-1.60332968311538 -0.537347922027521 -0.965807117632503
-0.349957253179474 1.51561154817474 -1.59618759284001
-1.202844145574265E-002 0.625964669446182 2.17125529491137
0.829012377964089 0.739183245728080 0.818320313475970
0.298742342507094 -0.928298704207095 0.796877596809136
0.803870452269731 0.193475664254307 -0.118501498476889
-1.95426104039445 -0.987850933314329 -1.09981719385176
-0.100845446131034 0.303546442740435 3.442129348926633E-002
0.851872238552521 -0.198162321146750 1.54943791581591
-0.360027381455486 -2.25547723938288 0.170545198936181
0.129488688994658 1.50075715068386 -0.614107754297771
1.06802105491923 -0.395070921855365 -0.165760837236159
1.01852658423703 3.701589007410881E-002 1.25622508906339
1.25197278588136 1.932815874072067E-002 -0.256961573278419
3.67585085861900 -1.22232856020831 1.10934235936421
0.212835733924372 -0.270015282613166 -0.327240827021114
-2.22875365465735 -0.747526269194916 -1.90313057181623
0.682416453231411 -0.253463686893970 0.574920943007559
0.620449913031168 -1.08857306574075 -0.230586877896578
-0.775188255920788 1.06751577701539 -5.313420276804344E-002
0.182189349723184 -1.20762687788322 -0.366089480970089
2.06403083624412 0.856699916405115 -0.782107578219856
0.656459419165646 0.138353436882605 0.261439055926390
-0.608754611797387 -0.376219976441908 -0.459018948903794
7.964288127558923E-002 -0.385551426788650 -0.453504988989314
-6.407515199867389E-002 -0.445632835687703 -0.653311199616620
0.562468273279929 -1.21802694439600 -3.803103379708094E-002
0.322940771038319 1.04235857794736 -7.863819901695929E-002
1.36764177045293 1.21299152008777 0.555323788568892
-0.124746431045197 -0.237588263221332 1.12015592763160
-0.307199997067986 -0.451791054507476 -0.406390146548118
-0.553328908741297 -0.515990998623450 0.737355927302990
-2.56126879667940 -0.905377656747712 0.285905464387917
-1.342698003772973E-002 0.743164414051767 -0.492957928330975
-0.269914484633340 -0.378330275143520 -0.674863522874355
-0.421789093101302 -0.821024476615307 0.154839510344383
-1.50713086155273 0.360236346494563 -1.17129109412793
0.244708538355129 0.213746021889335 0.466671516456966
0.669923133645704 -0.152510704959023 1.11514429023631
-0.474016216374322 -0.261625505247122 -0.124783280723808
-0.512383761562844 -0.495931606498922 0.461056428797067
0.654628958975621 0.623301346632803 0.724111169370250
0.207185398563223 0.105276908290326 0.254589741204772
8.936067174392848E-002 0.609512583127009 1.09333963386750
-1.16371576080471 1.46192195564887 -1.53922473669427
-0.274231450241536 -0.541882580517675 -0.362552702170586
0.267302536580015 -1.60077763410179 -0.630987685220047
1.66507259280845 0.767762911083688 1.13603501747947
-6.171275425507738E-002 0.774566094941653 9.413019475389009E-002
-1.00326837624382 -0.189893526285626 0.752384582433789
-1.37188706717592 -0.724642956142961 -0.708576436251460
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-13.5840457181122 -22.1914969076799 -24.5865459274542
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.71725063053091 -11.8965834915774 1.65434678267355
**************************************************
Configuration num. 184
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.127490864084615
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.88525707240479 0.147986697219385 -4.455448584134723E-002
-4.497608871382393E-013 9.80758743766615 0.194473709536144
-4.480922330470165E-014 7.379629288179960E-014 14.0583461258472
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.75446430420120 1.99272977241525 13.6733385663260
3.60204109330120 0.927856537053491 5.31922688086186
1.51078324680723 4.30195235884357 1.76687663429964
3.94105622703796 3.43093501563340 3.61930832491087
1.01115856458496 1.68359128192822 6.87579427300605
3.96484506941248 1.38904812923268 12.0194727206328
1.33032808252629 4.16536807377501 8.80658737347120
3.73327718368279 3.84501214618769 10.6728007296869
1.45851082069750 6.84033749744053 14.0119191854398
4.18724558955183 5.79790154002700 5.21818844112002
0.745395382565151 8.80971443363204 2.19833402451618
3.30059994828091 8.21370025877876 3.75055958998259
1.75266604454295 6.50545298273337 7.03554776991892
3.92360536801983 6.32812555206093 12.4152648342370
0.738411760598052 8.95622774380927 8.56762728799108
3.45030261218091 0.135414319017162 9.34721017630533
6.24042104583932 1.52549665663459 4.594022202576011E-002
8.56617823175477 1.32562457788544 5.09403515241152
6.19229672465621 4.04493519227009 1.72309756970857
9.04898185748253 2.97566235012237 2.35087727207520
6.15802534168412 1.82178370395972 6.99897150347623
8.95172934466901 1.13935603704170 12.3123159492918
5.87375109856556 4.45246750063735 8.70795920387485
7.61849159644587 3.58041855990632 11.2196160534268
6.32421903193021 6.64959207121277 0.108617225738902
8.94613592675962 5.91360054502274 5.64054363363161
5.81077009256793 9.07705764392578 2.19435064533953
8.30935035868584 8.43065524225889 3.95312786878937
6.37374809259626 6.63559393019663 6.70112231188711
8.82182008852768 6.22611563384936 12.4162648413666
6.31432895155905 9.31860668214665 9.07479925086822
8.54011128367882 8.59460388517235 10.7181488655527
0.953369111715894 0.610128739304274 2.25057785941571
3.47896471955981 1.82706819813755 3.90220945647995
1.31502226181307 3.30137466329969 0.409621049413123
3.57284913959628 4.19441356815722 4.96530845605848
5.44767271775946 3.67210192928873 3.16639358561795
3.03018324094210 4.15699916695928 2.44352668152253
2.24170830457455 1.03583344398317 6.08423965553179
9.81358089944600 2.20725208973786 5.62654911479174
0.357713131184094 0.638687653777935 7.85688939201038
4.65570679367545 2.53512539370044 10.9590441703891
1.47269515143164 3.15474790401761 7.56926998126267
3.63177900945191 4.73536887177595 12.1191071172024
4.45158390150072 4.63052253717982 9.42245716410440
2.28052723903534 3.61795492989092 10.1015164886051
2.72165054694072 2.32350437211194 12.4445856771174
0.520538029548937 1.34825847196521 12.8936693074287
1.42954056975826 5.78527309693907 1.26894031752319
3.84995609212983 6.68880382897958 3.86944598981608
1.08158971976735 8.36659715804226 0.580301322592544
3.69379604657616 9.01162704937648 5.15682900020695
4.22432242889854 8.86968956267749 2.53817875122875
1.74883303009185 8.17833385287749 3.33174871141584
3.35823830291411 6.48348285996509 6.42942441055592
0.660329524469936 5.69180741809069 5.96818926018630
1.93819815502513 5.57453704295224 8.30223850226923
3.64607393863329 7.00255125168006 11.0806162648368
1.25753339104482 8.01739708649646 7.32232377364092
3.49666632874503 0.193176380113852 10.9945397385336
4.70651167780522 9.01606180079094 9.06357946553676
2.04342543549427 9.00558720174770 9.52281827768719
2.99222465725632 6.90794446050438 13.5540322255629
0.526884512869540 6.41209215385640 12.7744583388853
6.11564071449764 0.721823962238760 1.45989494013549
8.54486134111967 1.85799387181906 3.44922288821659
5.81575699386055 3.04496121517682 0.441669791626583
8.58616756878559 4.34327996512802 5.48836433733724
0.377172480709407 3.89704326697404 2.83084535790243
7.82643402396477 4.02609924071325 2.10634163110843
7.16593075418602 1.76311809255052 5.78441073047265
4.85954013080578 1.24406008638007 6.24371825084247
6.76467346013811 1.01314847879010 8.28367834411732
8.39934532726575 2.14297124358334 11.1346380835305
6.03841666179241 3.33116263445455 7.64103120892850
8.65884317786721 4.72179272015167 11.8832003143343
9.73476053046253 4.23190528788624 9.41056585694131
7.07399543152520 4.13202576656624 9.80612816547462
7.75955913109747 1.38165591819499 13.4371285529790
5.02896044829453 0.828004957374887 13.1536600618249
5.82780140813729 5.50390654021267 1.06735086498775
8.82537066476588 6.94463367117308 4.33835555995991
6.03963761293545 8.06672969289248 0.906483046332269
8.70502678211615 9.47989801432185 5.16763404321066
9.04507211110766 8.73154757400599 2.45183150940087
6.75836276551867 8.57267037304590 3.50725980127915
8.02899078029626 6.72138824588598 6.76516648789538
5.83825294987886 5.68580234456072 5.47211704336541
6.05954630574836 5.91610615946745 8.07365256580134
8.30786739911832 7.05814332234437 11.0657837261401
5.84990087433615 8.10600765436278 6.29700455378299
9.11035291381536 9.51600387356319 11.8729587710745
9.38502508133305 8.51971926493218 9.35338961083566
7.06122732109686 9.24891296125520 10.5568272647017
7.98077622621850 6.63389207975259 13.7483483627350
5.55169355367926 6.54865118047015 12.7708261323692
6.99779864490516 8.29929359460227 8.37289378399009
4.91231761846934 8.30150507603822 6.00987696510653
9.28855577780805 2.28319000044094 1.12345990207497
9.33780662825541 3.80179089225194 5.10037265480860
3.31196497408462 1.39452522863354 8.50975608918352
3.74230379094009 7.89604660502248 10.6160232616924
1.79645741198037 0.943629479453154 2.49650650173146
2.64658603844796 1.13338160254280 0.416896745342342
6.44176221571681 3.24075043461624 12.1468753004097
8.99719173746703 4.52291612638318 8.93979913790595
==================================================
Total energy (eV)
--------------------------------------------------
-777.935913859143
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.646025947392628E-002 -0.355475499384182 1.02105015331518
0.707686896405663 -1.78235083055614 -2.39709851339873
1.96546594725010 -1.81815502617087 -0.728894140144097
-2.33256573024290 -0.705104021258375 -1.30835761477108
0.324407994547342 3.68495342206399 -0.899725484892713
1.81873698044643 0.478755957519402 -1.32492052521102
1.18040385190932 -1.04048499410174 2.41703300029362
0.542422833664125 2.25843986590141 1.51948785492695
-0.109683115781309 0.756508025806815 2.36358747750141
-0.276342845517445 -1.71360616436153 -1.07279224477170
-0.172370158304161 0.232178453021612 -1.43079245922223
1.74820477944616 6.968852200069545E-002 -0.967973809886488
0.309899561197588 -1.06640479457711 -2.98683142202378
2.24938388543360 -1.90926440038557 0.535079780834133
0.811651701831440 -0.851448253848052 0.175746672146854
-2.08132916914642 -0.528600190616969 0.749631987910641
0.160219434353843 -1.07570980768873 -0.830425986528913
-1.11619618122975 0.250216009994237 -3.82796350038400
1.68096453045733 9.834969014235737E-002 2.987620528915436E-003
-1.00958627988302 -0.296654279542295 0.934695268937059
0.661664523392912 1.17058935261730 1.15628592306637
-1.62301062950632 2.06251518051101 0.246121728847496
0.666812704565682 1.38308581314591 2.25404436594663
0.328645286594059 0.278094074213478 1.35882364835202
1.98912113796573 2.69887151778816 -1.803469274496981E-002
0.120567455746482 1.46885617231269 -0.661399083706116
0.442473964184696 -3.40578697336742 0.132716358973298
0.643011629847311 -0.120730269054213 -1.56443893988592
1.48807057190545 0.681580165153917 -0.732614904064957
-0.248771639994334 0.367919303533534 -0.851685236293567
1.65638232267211 0.479428969175154 0.663772757061617
-1.53514897922658 -0.186958614072682 -0.315037166509931
-1.33081950240147 -0.160215486417128 -0.796892944749036
0.884812354916673 1.643911530106195E-002 0.673124892411685
0.296015538883087 1.69052024143917 1.53592246391879
1.04207845954873 2.49864815244392 1.75219227958074
1.23296109633608 1.579906065014338E-002 -1.45423712559292
-0.763749470584323 -1.17302535365828 -0.395434806175805
-0.744690501021788 1.707640797168754E-002 1.00784520466825
1.04192101064718 -1.14738990901895 1.43657652317549
-0.653346744889400 -0.597674011531447 0.670503112311445
-6.542286221561942E-002 -1.41774860686190 0.445699566820844
-0.371899000078375 -2.74435445187143 -1.53695142629904
0.552796742993727 -0.262639203670775 -1.02690021067947
-1.736687897339530E-002 -0.582375077057598 0.660735953457700
-2.60208932999149 -4.545311625308806E-002 -1.79833042686884
0.935092424504255 -0.245046177977144 -0.329666935138047
-0.723171651937271 -0.279062827018896 0.528999638529251
-0.697673630154493 2.38094269607090 -1.58485167451290
0.241747882544530 -0.651693325252180 0.876555218905510
-0.169942326125468 -0.929121656406774 1.50414005600356
-0.739128849147049 2.37642915200203 -0.335452328761054
-0.493403047415067 0.480069971869786 0.837634578017943
-7.387883312265668E-002 -0.323304122200695 8.277947573014320E-002
-1.68006943897505 0.128266188346932 0.524983375931551
2.35237404988511 1.79626223747266 1.99298490658187
-0.640264017002185 -8.016606847480259E-002 1.44429183546920
-0.570429730455218 3.39442987240994 -4.65458824985409
-0.552853042958051 -8.297786054022845E-002 -0.121906069999133
0.691571946703440 0.674314696150648 0.464455951802194
-9.672458772265818E-002 0.563999898267149 7.580852533906811E-002
1.24450267782310 1.11707704042578 -0.396744567822524
-0.279876839625971 0.331497399356686 1.23155884683563
-0.814554784732012 -0.217668147635705 -0.169370076481896
0.609420561018446 1.22602250848212 6.076509857318536E-002
7.025497140721257E-002 -4.398390181618252E-002 1.85666604397889
0.353296301256712 0.199514051640536 0.731897857006886
-0.187860792218363 0.225997564835552 -0.731933691181441
-0.506102190066218 -1.06780989819354 0.418690164490105
-2.35607195757498 0.372729051295945 -0.735865180946962
1.90599639991160 -0.171267867690131 -0.947393070111041
-0.891651263825967 0.137685780810355 0.584850505443071
-1.41280263163854 -1.25291672914696 -7.370622707973649E-002
0.623140711430762 0.312542050106991 -0.471918194505120
-0.640678938520379 -2.19918509012408 -2.57907744495699
-0.823701223736899 -1.56892005363239 0.373161017827941
2.42677447569676 -0.424764686615943 0.956356274665276
-0.378531935328237 0.350217917472062 -0.559475217659498
-1.03245630632166 -0.604160104352378 0.900202983627316
6.012113634613237E-002 1.16996885916786 -0.546614432756597
-0.128856530527112 -2.03817078520217 1.96861684683368
-0.510667729128990 -0.393810161456776 9.537531686358471E-002
0.529692003742332 -0.402722902975207 -0.180142155582009
9.932030142696531E-002 0.987043649335988 0.150467618973215
0.549919485400638 -0.299637682362121 1.11072246786026
-1.52799979295573 0.792071359137865 -0.902414041282132
0.250233971840362 -1.05408685789193 -0.700194784629457
-1.83603457765213 -0.358596563678722 -0.248792702081255
-0.383834314211834 4.999487209661615E-002 0.917232473786956
0.718880956158752 -0.890865106433852 1.62346833750800
-0.393502429368699 0.631884402957492 0.633965500062689
1.22712694366230 -1.19537535206202 0.605271415996747
0.527624984561057 0.359763714222542 -0.790583587253079
-1.55894455588695 0.467580167378625 -1.12709815332153
-1.34142172113870 -0.353956979960232 0.486502821864754
-1.35171751160250 -0.137672866864126 -0.379618769528931
0.281886820106842 -0.617282588113405 -0.592625743075445
0.625550685608509 -4.038222673547748E-002 8.963984818077760E-002
1.260603801870283E-002 -0.180587452590230 -0.357012720505973
-0.794416727714730 0.709889453929599 0.709492492337805
0.156384561258166 -0.586780342023598 0.649658873720738
-7.066941604424980E-002 -2.20830535987748 1.49554262987108
1.72655585182239 0.503710241290251 0.417856027682757
-0.369022759442723 -0.269561767952033 0.199812253439581
0.814722828688107 0.790914115794690 -0.503464138461719
-2.48698507738439 0.938835389442256 -1.38062892413281
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-18.8433053054167 -18.2590800727890 -29.2149067775801
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.935861360987662 -14.5760654216285 -10.2324348765137
**************************************************
Configuration num. 185
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.127627692572218
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.89880429483543 0.132608670199023 -6.378619531752666E-002
-4.659316528792577E-013 9.76599913095182 0.192243507374480
-4.453029121605730E-014 6.942955211197603E-014 14.0511562027248
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.78266593065829 1.91868246662322 13.6146549748426
3.55399949054349 0.862348174182383 5.17743416731052
1.58094008558394 4.28762298458370 1.67801502140780
3.87962393490282 3.42265232161462 3.63297596143808
0.958741950830568 1.74773791393698 6.84608834608768
4.00846466727072 1.28679624596460 11.9821593995645
1.35048308156381 4.10849115935428 8.86482434079450
3.74962741463015 3.88027434372743 10.6508226220899
1.49716388191053 6.91025816446149 14.0194089358983
4.18804493391855 5.70905859501662 5.13770219181230
0.680845122923171 8.79015500384608 2.11325831853822
3.20898879106695 8.16700682097894 3.74134374662416
1.85056770256786 6.49829256116616 7.01935727392888
3.91723397002437 6.33462791612570 12.3089150009096
0.778679482210591 8.87739516996973 8.56385026898648
3.44579749441613 4.668938021343567E-002 9.47410297002950
6.25362106938456 1.50950102293312 8.543937763981395E-002
8.57285340332798 1.33058409727369 4.97626251431358
6.24126562854428 4.09850263827671 1.72532592064110
9.04734456359554 2.93246634713344 2.41379746819501
6.14378876795784 1.77079693978945 6.98376587102051
8.89572193425630 1.18437243608182 12.2778117245474
5.86464003719595 4.50208586669991 8.65616192009492
7.63823014437544 3.57774078716556 11.1861053222937
6.23467360907720 6.67933300513539 14.0690730185880
8.98544093799715 5.91549130266483 5.57563719840430
5.85490194688250 8.92801001393416 2.23630998568393
8.35236706358357 8.35086590827857 3.91934891140397
6.39163689155817 6.57224394247954 6.58574139928670
8.78755261093286 6.09627233241141 12.4210339915456
6.32732456756212 9.25870003672889 8.99108207854820
8.51781607812947 8.51972446536191 10.6859712053926
0.870004391259902 0.684582167351556 2.15910757220477
3.53920644038084 1.86264643614930 3.87724001470923
1.63204409117570 3.38458935633240 0.336611618002118
3.54010187012247 4.26595393311026 5.04512537412097
5.52749828627216 3.60306220798521 3.15422170826289
3.03274396351923 3.91138765387066 2.43412261977581
2.22326852469953 0.930341695599148 6.10727662471576
9.88004500712716 2.15217868806806 5.51959593557086
0.344845981852210 0.589212677290120 7.90567874625647
4.49883885164967 2.37578645995346 10.7915874358976
1.54919835090981 3.15722851404720 7.38516774729645
3.61925009728296 4.76199921348875 11.9651165297350
4.43343600111612 4.60580036634126 9.38927820016685
2.22698906767148 3.63164331613843 10.0885084178158
2.78077026700385 2.27692872389904 12.4230637614923
0.484947413693438 1.18060431644853 12.9585634202226
1.46372705423618 5.87988868792602 1.31145798091172
3.77334323448853 6.69457438836153 3.97515495355717
1.08986318849440 8.33043711154333 0.643175948721455
3.61664015228404 9.03108952345142 5.15548528625460
4.26180492263418 8.79403148938690 2.73433009498541
1.65104337545530 7.91399116218157 3.34675865631943
3.34133310179594 6.56829013993907 6.42368837821491
0.780631169722370 5.78799501223593 6.04748064631263
1.83060611167565 5.61808046590796 8.39471631837461
3.62428934598091 7.03228600999446 10.8350353254973
1.29685158976523 8.02764815987769 7.31262576126363
3.55249487464293 8.093775603838615E-002 11.0842379842513
4.65451215577218 8.98233986693088 8.97784531142818
2.12721069127843 9.00602528288047 9.40730158286304
3.08426532224924 6.83231601899172 13.5859160061034
0.444761141320373 6.23010184447494 12.8540396722548
6.10785201727667 0.719315294811046 1.52723350016058
8.58166325306681 1.94291534828669 3.51459163633643
5.88173766470864 2.95304619377454 0.633926052124097
8.54708169540196 4.35683022267695 5.50214402644205
0.434363092226546 3.76721295986203 2.80714466629166
7.83938129918401 4.03562526668958 2.02847923453103
7.23867299243572 1.59462439359129 5.77411496520697
4.82963116821498 1.34572602992783 6.13475873636096
6.67950180917583 0.924627346361540 8.21464430148034
8.41671200346599 2.10776940957065 11.1009626567626
5.95127550214631 3.30808046055084 7.48455790257659
8.72938713499835 4.56028138448317 11.8828183777854
9.72625089802661 4.10525874553106 9.34458583357066
7.06461782797659 4.19144975568027 9.73573896636590
7.69923397286086 1.21487092300029 13.4043291370027
5.07856229386283 0.885399318198352 13.1738877098883
5.73583042730195 5.46669771353416 1.09397592405083
8.88062786201180 6.86858512108727 4.24216831630963
6.14144280947878 8.05681946269620 0.838827648253802
8.88594126111039 9.41508155095385 5.08792443224058
9.07273944079115 8.63133139084649 2.51667097005556
6.74867866775463 8.48571588919332 3.48354677436864
7.99726106508641 6.61879891157726 6.60988279293225
5.68868087358302 5.55988670696137 5.51693602987995
5.99699580569095 6.02924462364590 8.08227979924707
8.32626024614006 6.95894322508150 11.1359085424738
5.85280272756750 8.05439262478225 6.25455743036151
9.20911281921544 9.32342157552649 11.8525868394438
9.44787073281110 8.48624588656378 9.34545001965921
6.98014386825908 9.24144961009147 10.5074013195781
7.84286134742708 6.41428455976790 13.7867174346626
5.45175288430031 6.42612332361839 12.7102032926360
7.23152332363323 8.44018116192958 8.13039173319501
4.87960879329376 8.19275294813113 6.11011381415519
9.28778199624407 2.08776482461930 1.23448451283097
9.26068967621202 3.77273678638307 5.29312192018197
3.34966514609986 1.21537593786097 8.66961939549213
4.25412038501751 7.25060630896232 10.2367237300065
1.81057490662364 0.732301632826652 2.49616582663234
2.55486526111182 0.926762245028436 0.237364910376272
6.39177370178894 3.56648336854120 11.9735542820781
8.82346154039522 4.50710941172902 8.95626309805857
==================================================
Total energy (eV)
--------------------------------------------------
-776.799367604875
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.887290550386312 1.09594186116949 0.797982982328789
0.345988015753664 1.38521666115075 2.94054856645905
0.541833640612791 -0.527083164155365 1.57612367469048
2.95575680151654 -5.376709844358044E-002 0.947068245332111
2.16696547360060 -1.92469517675285 0.189755202494743
1.36597010524772 2.82508041733657 -0.177075248341531
-0.382733117749283 0.305882842677106 -2.79484018103898
-1.03413868596497 -2.31627148444774 -0.759529452738200
-0.902942371766988 -3.07233319400257 0.445755029329180
-3.60763617609778 1.99748942464578 2.60585565364836
0.543879552704009 5.619465806826106E-002 3.38659577116713
0.555143512556519 -0.308273185370934 1.62297157653499
-0.682031875743638 0.423148451587717 0.762992855230943
-0.693216699060881 -0.593627049331241 -3.25317728106356
1.16522583579779 0.668756883053918 -0.449839857833851
-0.187596459958789 -0.223455173244674 -0.603415856105204
-6.325969048664068E-002 -1.61928632270339 0.768602380707219
0.767135903474571 -1.85795446774896 0.215571876917826
0.474025511683175 -1.48488469679439 1.53561913936260
-0.682263624928369 2.07363100017806 -3.01633307614394
-0.330934964683614 1.25052181858039 -2.30179127037816
0.570607163212425 -3.94329981456310 0.745525585971455
0.357000860316627 -0.765294127796668 -0.568079755543118
-0.333234679039079 0.312018105819821 -0.854808806652708
1.73794971054897 -1.80887100266003 2.61001728078811
3.73193193681651 -4.131939331508849E-002 -0.537646577970722
-1.26788876904584 0.838143049335508 -1.84278877058558
-0.308255777879163 0.729744563321691 0.449454239188560
-0.718496537832569 0.401122347343595 1.30643394621688
-0.704205200296906 -5.528092885625617E-002 0.912246380630597
-0.375971658914314 -1.86164018662338 0.195459856043353
-1.47264191442709 -0.314344553913806 -0.810530088263697
2.01192355409825 -1.75531753195195 0.286579688026124
-0.253439237967942 -1.41785580606284 0.365721633749489
-0.833921040554822 -0.931024041385264 -0.488670055596550
5.193655514988948E-003 -1.98690803064933 -1.64049850953197
-2.03337173568509 0.578527118445214 0.263954543994516
-2.42060528111967 1.59523862612700 -2.41164559468634
-0.524162241525509 1.06274972666469 0.170164328200603
-0.479318228122224 -0.302648348010291 0.872187888464616
-0.201447278510208 2.70169434646657 -1.43403834739157
0.771713740211405 0.964816911159801 0.538671768112566
-0.731710830866106 0.556604857974505 2.39110048332238
0.326171204430155 0.464837889022526 1.35551001901506
0.757169323063008 -5.520165578613615E-002 -0.105922408099240
0.429687231491928 -0.671086195791142 0.609439991751419
0.445524363345135 -0.567819401199198 -0.205985681958382
-0.311778305759340 1.31852921685673 0.687870463428355
-0.213172816893683 -0.418206387588640 -0.668277507843558
0.639570256367117 -1.04985951636239 -1.10439453651520
0.106946459575852 -0.147140943653377 -1.23404937557900
-0.674377332503380 -0.787295915760194 -1.97650297767430
1.32374789031661 1.08604458649123 -2.35987673585261
-0.504166461024958 2.52702065484266 -1.89678115586796
1.25447712122811 -1.30652380579882 -1.00713767657319
-2.91051935807860 -0.185302237981076 -1.27815764761721
-0.339078065781070 -0.555245001842723 0.544990293004643
-3.52696882340637 -1.23037874398093 4.80011236322221
-0.255155630842669 -1.48971864009852 -0.883205701619553
6.026945263464056E-002 -1.32080064257124 0.706361070880293
2.94022404636084 -0.488523304954243 0.147853939974946
-1.19258177120324 -0.829659712207276 0.870189189477341
-1.65425622509234 0.914097661249228 -0.127548260815844
2.03503632116740 1.61097243885580 1.72473196571628
0.300194125043083 -1.64265553597582 0.460415678899252
-1.37481767467459 -1.01972056852646 0.608958390065179
4.022357430085595E-003 0.701851377349442 -1.46779950101390
-1.30261782679169 1.79894463389676 1.159895643243803E-002
0.979938168669078 0.449374969253920 -0.981596941456909
0.355068931009436 -0.201438807612523 0.186896825395850
1.311473119581520E-002 0.396127157506666 0.629782135297980
-1.03210377020500 -0.586821030713026 -8.044627623415072E-002
-0.314537152019835 1.32033322633957 0.175158365177788
-0.734381354300817 1.74687494177630 -1.41232323028829
-9.935970741739882E-002 1.17549448864073 0.861168730578517
-0.298667994559755 3.740422890585456E-002 0.697895089016437
-2.55809074001749 1.13229973689789 -1.30628268398895
0.696986559549092 -0.302835882731101 0.279318029207008
-5.781674352730481E-002 0.215495917959504 0.302284101831562
-0.801865511138228 0.503214772904312 -1.26647285585555
4.451902772748041E-002 1.79973205835374 -0.667042643200890
-0.501704047602711 -0.988794054663985 0.465333577209395
-0.660022163795067 0.491848169058336 0.615779893814400
-1.11516062285791 0.975835269856801 -0.713887261280962
0.564011648212700 0.414656905314856 -1.90082755967243
1.10809342820441 -0.269807483724515 1.03100645680858
3.297653692373719E-002 0.254909611025485 0.636294705931440
2.54277853779394 -8.209760841109345E-002 0.118943041052358
0.315606865134833 -0.663832915340222 -0.187344075197578
-0.256895301318770 0.571540337358552 -0.214028590132233
-0.289281172488120 0.470262411402396 0.102501151170200
-0.198322802519979 2.94917491437342 1.90180479265401
-1.28844883206063 -0.797183342596088 0.819589584471643
0.916466318413705 -1.12694007123666 -0.321566329183522
0.482156787209384 -0.189813900947325 -1.52680730359718
0.946904115250788 0.821133191063448 -0.253795573122157
-0.680826038561182 -0.327676884649990 0.566297819508937
0.449041400474449 9.623882126592212E-002 9.498785077024613E-003
-0.300071947603467 0.592411066021000 -0.171762516241129
1.38319378506468 -1.30693836305708 -0.234068389906204
3.166977247761758E-002 1.27523073408768 -6.406636839011624E-002
3.46308964753522 1.19561381710055 -3.22535940987886
-0.671639416794217 0.725293672756605 -0.282301894894384
0.206661300076838 -0.650203905651927 0.975749779400602
0.254300320280241 -0.292912602203591 0.279719400831580
2.77210581730602 -1.13811642214056 0.961927569312817
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-23.9044382148591 -6.21729559653484 -14.3047239595343
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
10.0521972838699 -16.5368081782755 3.83551963210471
**************************************************
Configuration num. 186
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.127627692572218
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90768346911390 0.119805554412346 -8.315337214682884E-002
-4.517275679483916E-013 9.74191862361396 0.190394020147948
-4.473411873052024E-014 6.481105114020728E-014 14.0299343013776
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.76198358229094 1.91229398472776 13.5903175514045
3.53745125859074 0.859808342789312 5.23519498260592
1.60887234249153 4.25137416340217 1.70292974810894
3.91856701908718 3.43957787338167 3.58803783570773
1.01148941687550 1.77459635143152 6.90025786446721
4.04994319276004 1.30940484192581 11.8955143445455
1.36120729325938 4.13191274300077 8.78131995852763
3.63711305730862 3.76453721332347 10.5936452606251
1.48150963324595 6.86202215344436 14.0825308401668
4.07629606062480 5.73964109758749 5.23526010507445
0.736892755480104 8.85540702145144 2.27916617503687
3.20104411080987 8.07968083809358 3.70962044043677
1.82678066029833 6.52249395466233 7.01557140390747
3.84196540467035 6.26249609364054 12.1520168266707
0.758023543483454 8.85441092843167 8.48877808694477
3.41962737044605 9.76239125601979 9.71663213947952
6.21187829992498 1.40309104363707 0.152397344426077
8.56745102316551 1.22634984907036 4.89926357492882
6.27095608612972 4.03528275195166 1.73242907029549
9.00103630906967 2.99966661221070 2.22337705829794
6.17239376288371 1.82654188550369 6.87673614965271
8.86687685582308 1.05871349963442 12.3158749132349
5.86537262577616 4.50474306156583 8.58998932570483
7.60399687537818 3.59334921218676 11.1383511256414
6.24105907748831 6.60744981615600 9.888127291075316E-002
9.15196650639580 5.96451680490870 5.47065244803072
5.82469304358272 8.84631951229763 2.12489803439102
8.32430367630618 8.35354492385796 3.84909050495286
6.36560209039835 6.57954842368269 6.60651880686012
8.77719235267079 6.01524336275342 12.4950446582630
6.29250526327248 9.19041294873046 8.83697004600414
8.44830855475679 8.52290517968773 10.6848175644488
0.948649964052459 0.701980065166169 2.16732423587378
3.58495451580960 1.86082271932809 3.88435672110222
1.65433432524667 3.27003644973559 0.346459453033937
3.43752640264734 4.27051939752587 4.91410287602743
5.44946178725141 3.54116115146494 3.11769238249826
3.02860894392790 3.91091797700713 2.35268626494545
2.19449710141362 0.969021226365061 6.11933836981991
9.88301318148507 2.08024112247034 5.56556492669908
0.389034406805272 0.664955270463155 7.88131470618914
4.46864856058976 2.38971827112001 10.7067783034052
1.49212243029350 3.19604925144067 7.52218707348732
3.49664248925067 4.72240325277119 11.9955874162290
4.42583284250524 4.52355743099092 9.26056698504028
2.16244514115518 3.63357726137495 10.0482925602506
2.81837339103540 2.14338968929489 12.3229179018533
0.445557031041572 1.14357660944024 13.0743196340333
1.42518629490450 5.75500972327817 1.30655854942134
3.71464994342582 6.60395347042136 3.89011448257657
1.08901849328399 8.28589918617371 0.712292576726212
3.51369797014397 8.97558519432146 5.04671566048891
4.26735123045371 8.69650719949922 2.67082051811581
1.65026807837197 8.03536096195068 3.26146344900461
3.35909868559330 6.63121043066645 6.36553775958962
0.741761854544786 5.87210769433968 5.94571812945384
1.63997646794533 5.74427389817507 8.46541651688311
3.51857652550626 7.01434430662247 10.7839281178581
1.20195459174683 8.00176526678093 7.17443165254296
3.58683110214040 9.63392694193353 11.3893066376666
4.69329689655145 8.96654661881463 8.86810945650300
2.05214767068992 8.90754451777614 9.45716538049261
3.07090396147862 6.83473762807973 13.5787008540429
0.398653813381725 6.25270409752066 13.0239962016080
6.10716139327337 0.613156960915288 1.57127993034603
8.47101961526088 2.08698231823509 3.47255536768058
5.89821868660932 2.97330890927405 0.615696388412102
8.61033724421392 4.43675760337115 5.43661660454920
0.512261846302196 3.59910318120357 2.76360747353265
7.85101223179650 4.17870115797055 1.96523087401698
7.30977516191511 1.65444450387402 5.78433093669074
4.79698451517093 1.28571256202762 6.03788846615449
6.64540967505903 0.981730597437869 8.19349835691911
8.36805403372876 2.15624781387902 11.0788724875823
5.93701820554012 3.31876480624193 7.47737121797302
8.71426885721367 4.51922061244621 11.9870533511117
9.68150142606170 4.13355703437456 9.22033699388684
7.00927451928241 4.28684836165210 9.69404368456480
7.62916153992708 1.13139612048471 13.3742210069878
5.09292245736075 1.00532170565363 13.0762452849886
5.70779074909052 5.48877037037462 1.10916843143594
8.78149601623164 6.85268513591026 4.11650280036991
6.09936394881138 8.04621305246268 0.755472881918123
8.88504297034519 9.41140781463569 4.97876647397715
9.14088138988861 8.57752385524246 2.44374553423153
6.72821777773375 8.38851866850733 3.52151790969414
7.98515877499159 6.56955643124498 6.49694210402099
5.70837612344619 5.52196580450957 5.47883138454701
5.98883009735257 6.05000643694508 8.04076830362842
8.38549634319128 6.95689390681411 11.2092320505872
5.96676012479922 8.04495388248537 6.15693383082034
9.25674899853998 9.32798940577099 11.9478273656646
9.37045893257351 8.47286859879751 9.38080178685044
7.03234453178316 9.14006660152853 10.3169291944759
7.79636394740601 6.22501783629941 13.7917582692513
5.46375781902154 6.63036779785116 12.5910165867116
6.83533493798271 7.95106602082337 8.10468366632169
5.15554451838867 8.31838782265715 5.61897387969950
9.12047696070848 2.26231500945516 0.982165458298786
9.05790144381761 3.65110709753875 5.84018648153591
3.28147775871440 1.46853649284831 9.08157131769607
3.98321616526931 7.81458268071028 10.3779660015019
1.55154256175019 1.32343528400913 2.44591068976844
2.49462612391976 0.995178183238669 0.556462781698241
6.44642012287147 3.48626201671454 12.0778821416275
9.07972897282666 4.44857309626341 8.74189700081924
==================================================
Total energy (eV)
--------------------------------------------------
-776.470493981436
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.54493602600332 -1.86186417849452 0.881496529019228
-1.51644822240722 4.701500672003867E-004 -1.81511097034089
5.329576958662122E-002 -2.31216032499656 -0.608018295837627
-0.560304116477929 -1.19124913516947 -5.050730185419700E-002
0.297708073108675 -0.964442579616927 -1.99238185053306
1.77699432670442 -1.15900282600595 -0.574181016593195
-2.95559809726780 2.16820449209068 1.67540659091980
1.59047021104500 2.64184032752343 -0.151459814622371
0.512440417188315 -1.07474523803673 0.549911640343864
1.20532435850038 -0.863415161813373 -1.63410488402291
0.502791246988603 0.133491284653990 -3.71836573072334
0.896243584708240 1.14869342520834 -0.500092896862816
-0.496640057086352 -0.504236607469989 -4.644080889879338E-002
2.02834862522278 2.91913279998710 3.06457442047748
-1.37557291632017 0.571774369806053 1.78995517412062
-0.426265878378717 -0.153779347434236 -0.728940402133094
0.428225288987954 1.33195109632653 -0.596992316947557
1.63676138019294 4.23435052655839 -0.840752378116208
-1.39291175325313 1.66748945033928 1.02107614836919
-0.447025491808085 0.476983079634481 1.28156602203747
-1.63672395818278 2.648011038918278E-002 -0.151945255275319
0.149466976120624 1.27877266683803 -0.831085563737330
0.187252134632031 0.218447905333754 0.218016396760976
-1.537540478793856E-002 1.07658313800711 0.123875180795770
-0.189908629843164 -1.28475131798521 -3.29366130797530
-4.71689307618162 -0.320285211632572 -0.670241640076561
-0.972886516872567 -1.90453373044652 2.80682781108167
-4.863224606799188E-002 -0.747375386287833 -1.36587577751221
1.86557701141083 -0.940188470437194 -2.42162750464528
0.180494894839849 1.95633415999435 9.953994362038295E-002
1.85711108708826 -1.24479476753983 -4.900174401023680E-002
1.95481709788913 -1.63543895823638 2.16674802630203
-2.89132811322545 -2.13465863190310 -0.720697991580130
-0.658447595337518 -1.19185681936406 0.826361093554420
-1.11009636883348 2.14183031361464 0.718116585681715
0.510488487479051 7.323957732057064E-002 0.614487273496677
1.32062340244590 1.06658078267029 -0.714961130464406
0.347908003377620 0.463907352011119 -0.139837376049006
0.662070620530469 0.641562824913522 0.402334865407850
-1.17620415220645 -0.312413429257015 0.472031642580562
-0.355971057590395 -0.427933476914077 0.802397591154785
1.67333093252815 -0.729560270811707 0.443252686507923
0.422117668641301 -1.45686801634500 -1.79294672290338
0.563399941843522 -2.18153086496276 -1.80041315393972
-2.05288344531620 -0.872047215261339 2.22775286933087
-0.754392490095180 -0.766309220948057 0.192147326757589
-3.51123797760013 1.02699427998050 1.95544069557060
-0.916913893506199 1.45147432085740 -5.386445613167656E-002
-0.246791874074504 1.22169328603119 -0.176666742866608
0.641430826774652 -1.81903170200524 0.595533457214954
-0.145233113787221 0.685505598304057 0.948650538850727
2.443766383278729E-002 1.13769273292507 0.184428762006688
0.903457903374748 0.665712500902579 -1.81364117482918
1.68816927720282 -0.468163601969581 1.73564304382730
-1.91387834636020 -0.768170678011226 2.09529126221173
3.34474684362072 0.254040939671401 0.868344195116703
0.722169914094117 -0.632534662661111 -1.25902719204665
0.276144071694800 0.869357433990985 -1.29204142485948
-0.482785406965512 0.738444870197419 0.712964687911135
0.857511302006822 0.907530187546532 -1.29667872310564
-2.30993962552239 0.859567629812522 1.64967907197147
0.664559480630947 0.329038760736597 -3.190674012765876E-002
-1.14207952981117 -0.322872839067368 -1.56477850647602
0.445027783780505 0.438420615201250 -3.860927306191186E-002
0.471032508783717 1.44901295697686 -0.652477635762384
-0.294654966334746 -1.42797816244017 0.445497796574998
0.384961747388707 -2.34770298537158 -1.83243360597914
0.242524466016361 -0.597872653940776 -0.237524005967749
-0.325082228002312 0.428142348741873 -0.886679100994854
0.715289844885193 -0.465132074667477 0.469477035304135
0.249426975065339 -0.162996392467816 -0.403066992548585
3.22923983748755 0.839306482269269 2.81807976536279
-0.647854912352446 -0.487796323680381 -0.687799474642261
0.805185640405338 -1.69504188104237 0.830039259985207
6.017947986522805E-002 -6.559684471453346E-002 -0.810370015821448
-0.745972757503074 -1.56364669450376 -1.03196628476716
9.66406430529134 -4.39291081089522 6.27947533363058
1.70263605461490 -1.10008459285292 1.91909343711655
-0.278280710794732 2.084715820422231E-002 0.977551150563217
-5.052228295097912E-002 -0.179496511864331 5.196783789955210E-002
-0.179767587186895 -1.44409372635046 1.42427424981975
0.888144700445763 -1.69053397598074 1.34417938651215
7.188429088566924E-002 0.784697868140494 0.636966924611904
-0.527756419766916 -0.706082123097076 -0.199161803149076
-1.63640399458104 0.895328249562547 6.167376921039903E-002
-0.625749268922612 0.982614791346960 -1.79450977492536
1.18482821539257 0.341867813331656 0.534510008687822
-1.51562009344275 0.820201355738462 0.384086796157300
-0.563113453225996 -1.54801879661777 1.36204545117047
-0.392479236976369 0.688265869416836 0.116320955831429
-1.90904310599740 2.30291988068946 -1.06769974136843
-2.10564213650713 -0.554488885033373 -1.86314070173825
2.23244507724088 0.490107700366238 -2.67243081519232
-1.41199152881083 0.354832198835332 0.159560129516051
0.112183405735019 0.500108058006556 -0.264628224834024
-0.674110684258823 -0.784244954256613 1.36115546574562
0.132809900968424 1.91848712802459 1.12295140948820
0.951846596139451 -0.425907654292844 0.841831831085440
-4.602916114675557E-002 -9.660813681875811E-002 -0.158289466332629
9.826097904096436E-002 0.568352646478751 -0.817212445252031
-4.617600382880206E-003 -1.17169064721104 -0.132743092620411
-0.312625058645203 -2.17251030721284 1.13930367910084
2.69709554030854 2.00900332377564 1.24079118300631
-0.222904073146889 0.391071552020640 -1.18670808601926
0.119380306001922 9.070096146915023E-002 -0.426369315742116
-8.83711144404624 4.63072368192299 -6.74809216677555
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-10.0877554486676 8.54326465701154 -32.0768035407517
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.19051497567823 -1.16342442251467 11.9342087627526
**************************************************
Configuration num. 187
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.127627692572218
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.91006427858339 9.029973245331718E-002 -9.569777501021443E-002
-4.528383661831477E-013 9.73688572949209 0.191743471410167
-4.469055429119717E-014 5.859133158292187E-014 14.0021146775430
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.67555864878938 1.80871377558786 13.6260738318280
3.53346037780370 0.839715038689812 5.22621681074069
1.61161203093876 4.11670842580721 1.66699192177794
3.94844186421372 3.31747303214273 3.55330223543894
0.976610789962406 1.77538164732270 6.84043198169038
4.06035165596591 1.40171416211534 11.7903267457548
1.32517171520334 4.21087664601561 8.79886004783002
3.70147052086331 3.83122790028571 10.5366978321252
1.48615030629672 6.72843108073114 0.132730927201297
4.02409863524851 5.75811279727775 5.24281794772367
0.806992941912190 8.82061349509999 2.20956514868061
3.29457331629910 8.07564228307818 3.66872874105368
1.76648957336684 6.57581154008014 7.07925783026620
3.88364237959812 6.27564210342032 12.2029942165378
0.612931113194224 8.98650137890102 8.47229314641547
3.37435922094417 9.70978677034135 9.60699001599645
6.16823798867013 1.43972583402602 0.101455301283071
8.63142161042101 1.32338071352870 4.85237808083152
6.27734196244622 3.99803295805358 1.74178265397192
8.92460377382155 2.98989518148225 2.12478696907251
6.10846581526665 1.79261920616630 6.83074520564974
8.78193863640692 1.09105749944404 12.2489620907620
5.81172967061685 4.43769543161387 8.54461204836057
7.59841722356590 3.58642430361019 11.1051980794449
6.20467014808840 6.52100888556240 14.0188020665246
9.08519059505418 5.90828356554223 5.43659850036754
5.80331600680764 8.75603644781092 2.13895155519131
8.26818402094822 8.33112327082309 3.69037313738649
6.42807807335083 6.58561524533484 6.53508907990313
8.76182189558865 6.03679308659869 12.5128333183464
6.32979367806994 9.21238396646061 8.80503475160243
8.53407900871010 8.44771357713141 10.6395047242429
0.867337491823360 0.767376930669430 2.15779433079457
3.51279920955775 1.68344932364942 3.81037817198789
1.46236448720342 3.23564120667396 0.348458049717293
3.41348343137071 4.24641352305357 4.88089155582899
5.53782954237597 3.40910812638437 3.09147825896818
3.08848568205949 3.89013001017387 2.31877454325439
2.17924094098633 1.10933480562823 6.04049046070746
9.84089522138894 2.07136259134349 5.60297062085189
0.281498728669835 0.772935639809156 7.92268994024360
4.68533845629234 2.46744655961983 10.7498506063754
1.48148732259834 3.17771935352363 7.51809981314341
3.43584529757853 4.69634172734026 11.8966108424324
4.31042101089500 4.60018627644941 9.35166490652795
2.11844936295086 3.58690732241112 10.0374210845591
2.67054026324081 2.12565288074741 12.3553741987994
0.291534972223995 1.34952528021512 13.0563867735105
1.38749100671317 5.68680977778498 1.35752603888551
3.68647308493011 6.46386225030866 3.81153043470873
1.09558461883626 8.17217856092569 0.858644432551569
3.54467425673584 8.99652077342950 5.00685637198886
4.25132445798634 8.73329787994005 2.53297440966225
1.73770155003595 7.93220088926733 3.41009470872199
3.32168924672792 6.61381901582748 6.53531474661352
0.798002654946485 5.89352959375713 5.91931573770506
1.64138613220554 5.77816157330449 8.41916492673092
3.45933340822441 6.94515117874884 10.7534095818699
1.19441370041531 8.09992357265362 7.25089767120358
3.55917849075609 9.69354874188944 11.2919071576860
4.63311327180745 9.09251538171167 8.79358533396140
1.95303048866792 9.02364198799802 9.36638627098943
2.89167217770523 6.67969521258531 13.4021811000912
0.402438743512163 6.33747254313765 12.9944382589624
6.19607903610903 0.578375630970868 1.48944795588699
8.47462099255800 2.00929327950205 3.40066405521401
5.94202050802711 2.91274092651727 0.525746863100428
8.50950751976229 4.39726243227599 5.29243734415290
0.513904424950207 3.52821241825284 2.68410508889909
7.97353713706340 4.19445614303045 1.95921481848859
7.39106513399533 1.63439717946938 5.81400870182434
4.80028298401451 1.25097492686000 6.11094687725839
6.60626805146128 0.980741134550288 8.13345679799342
8.38048473537821 2.10965911098438 11.1178745495794
5.91109342769793 3.27863835977512 7.43355910422824
8.56058795028613 4.47216219497978 12.0121140717012
9.72856007382976 4.05544538245447 9.13352799875793
7.04026787389847 4.20368249956424 9.68847874583879
7.60407651195828 1.02927799708855 13.3654375850012
5.10154388305759 1.02219622399446 12.9697806705874
5.65076056556715 5.38604051657686 1.09520631487872
8.84439349887949 6.91812326323688 4.19323010643217
6.08480796150413 7.97743384074137 0.750799289628120
8.78697206095413 9.32064296862774 4.95890445449298
9.11039516917585 8.65853880754612 2.33446286967567
6.67919139069221 8.38755689212570 3.42986662018323
8.08454710975344 6.54212564493574 6.56007653584409
5.64267671570764 5.58053895447455 5.44963269093271
5.99484659995325 5.96959307607090 8.03482104954400
8.37358576634868 6.97494968688752 11.1573910638599
5.82896229344431 8.11972245691905 6.25606162083215
9.11626560975878 9.28519158354860 11.8810353135097
9.44318830585129 8.40612134206527 9.24957327949865
6.99594317848759 8.99917087855859 10.2260966171910
7.79511784020701 6.20361918865640 13.7523194587637
5.36768410493290 6.70156263495973 12.7031484717950
7.06742534212794 8.31096969335750 8.02918212789880
5.29485644821600 8.24157814910494 5.44548699279678
8.98607099205739 2.02928155481643 1.00342847033126
9.19098387871340 3.65798256644987 5.40772437185547
3.16997868912865 1.32824033658070 8.80602110696504
4.09468936857570 7.67744900126231 10.7129604766077
1.75570721451790 1.12970294558263 2.48186998504190
2.34215626839340 0.788369254773730 0.444541630312347
6.33261380291498 3.47156185737643 11.9082351607264
9.00340568102662 4.10533848598471 8.40556116843066
==================================================
Total energy (eV)
--------------------------------------------------
-777.904808434138
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.53211241509927 0.297251624435112 -0.413886901300895
-0.750098780720893 -0.105404056452910 -0.296033239385695
0.543830584310422 5.440568206796886E-002 0.639530260124334
-1.10336511100885 -0.140795396775864 0.829213381388003
1.55830771809314 0.848775843447084 2.13482853067929
-1.68667673357356 -1.48161277574190 1.55631052374471
0.243934477120567 -0.898769242701271 -0.682684671538556
-3.03256939145910 -1.65159854633614 1.98121742314804
-1.28946487075242 0.418811060418718 0.229931606041516
-0.994583882929591 -0.909494588264093 0.191573676017900
-1.16210720331639 1.05866766780336 4.46120694255334
0.654648334284313 -0.921567007370461 0.461852229597074
-0.806360627709787 1.52050237031061 -2.47661279672939
-2.18673116364716 -1.32554482993134 -1.25427171545629
2.99859725959881 4.691240975892772E-002 -0.529837256070777
-0.831066123191820 0.988278492357480 0.269570286402315
2.06808780452929 -3.53979610054874 -1.02698862583713
-1.02045327355397 -2.22889159594652 -0.943806276971442
0.469649838822948 0.140385417356368 -0.891525415561396
3.58452227168606 -3.74801661178154 2.03129845340574
2.38540116853298 -0.115889320061424 -0.262031647227052
0.783538674735004 -1.75218012644484 1.62524373265744
4.049589052779038E-002 0.906772434726475 2.42379357120232
-1.10161423935215 -1.21364022939604 -0.169355727402435
1.40123726675250 0.256020595352412 2.96938320696905
1.01793757288825 0.639326984255263 0.162527194892060
0.409113871672567 2.40202357458707 -2.20918614584216
2.68223863916074 0.737542919574317 1.51384872200784
0.165710781550361 7.513031076557232E-002 1.01698377252086
1.45527825933358 0.107256326688496 -2.92400589106588
-2.04339458068611 5.637582870782760E-002 -0.384941079154658
-1.01113755422558 0.942975229667022 -1.44138917683959
1.97728114446764 -1.22975923370346 0.901241953776089
0.628402310787204 1.77281796825416 -2.524684935922698E-002
0.181065350751558 0.213928140453878 -0.653744713838912
1.51717235565120 -1.01458731578247 -0.217112881377394
-0.319012030060817 0.707883436708845 0.136995651392952
1.027974666263225E-002 -0.193120220794671 -0.473629473345139
1.23455038719542 -0.651650981761937 2.368126196879225E-004
-1.01993580057263 0.992382395430191 -1.53047829334240
-0.343937026499900 0.729033328263983 -0.587244449584274
-1.05279002178887 0.928002933207517 -0.485921319093732
0.188821439255096 -0.275430481600686 -0.914737394296611
1.93529523275226 0.664713099363193 0.625686607432941
3.73291471644860 0.886548106757068 -3.58623487716299
1.64662584003454 -0.120745893195591 0.650458961181798
1.31951426274850 -0.709925588072943 -0.315000731932919
-1.76611095157680 -0.481632532534399 -0.572061396605156
0.195962761289665 -0.348356456955119 0.280850556127374
0.753507884831128 1.87395004727482 0.595052896507151
1.69853754593188 -1.72281606172525 -4.17452974671566
0.411900459261768 -8.264915463702315E-002 -0.117822889279023
-0.953491899331444 -0.308534821697829 -0.137509146861477
-2.35676915966008 2.36155547816235 -2.23443100452457
0.308917249528690 -1.64478336170106 -1.43268938823112
-0.878645442934156 -0.282480700720288 0.100834070481179
6.155497012143331E-002 -1.82048014441498 1.81898518866020
1.03067732958497 4.086009846914841E-002 1.11175214257312
-0.436554852287031 -0.584697296413633 -0.829295623656556
1.06549480307452 1.22982984085400 -1.07741974680443
1.51203104488570 -0.788796280449926 0.637536337798548
0.797566265713795 -0.206844650419554 1.05215049183333
0.594508031622903 0.818853838896758 0.730157568502469
-1.24079584775339 -0.309479277527694 -0.204540900877126
-0.820643720033528 -0.788851648119906 0.432496869143797
-0.193896587606691 0.125565819982002 -0.184368679423307
0.334924182854383 3.07967747609174 1.17546379594818
1.34928763156520 -0.740307532912961 -0.121580537296465
-1.45831764812954 -8.904248379392898E-002 0.234520572284081
-4.94329366497677 2.25760926003106 -0.570411232117860
-1.69132766430430 0.461549343012901 0.373911776605199
-0.286429318587118 -7.894110519615122E-004 -0.117624840470391
-0.180656778081060 0.395198526254759 5.125549294137410E-002
-0.873966477447816 1.51296022673349 -1.90969998546094
-0.537309684894261 0.894701728673174 -0.292307382939422
1.34592745709113 1.96916872985491 0.626300025976472
-3.82889989936345 0.397159128377693 -0.997356161617469
-0.547934022800213 -0.298851602837124 -0.790121731123022
-0.293423830685788 0.450480028220272 0.297557604516438
-0.842182377982812 -0.137913118214608 -0.135228302286175
0.595116442990063 -8.003956434661010E-002 0.148279036989687
-0.406253292745722 -1.12964376238587 -0.781856337213926
0.154888773848355 -0.962841669130917 0.263652766690295
-0.776897815903688 2.53738958765793 -0.959603229975577
-0.301057193175964 7.107688832482507E-002 0.211275537388778
-7.554682150567295E-002 -0.497514798213307 0.355572978665878
-1.37746388177613 0.228992392272003 0.501808954855578
0.154961803482669 0.817088006869402 0.412871394421276
0.324458125417217 0.115360726822462 -1.21617736843408
2.563685639668970E-002 -2.84055390301030 1.89912018620329
0.690816766994603 -0.920575759661499 -5.564700222209486E-002
-0.268008249068109 1.54712692646157 -8.016466808738805E-002
-2.86666355286068 -0.906413702424231 2.15527845340941
1.37462395002612 -0.260758941431725 2.23150491503747
-1.52170937607428 0.663352646792027 0.901519420003486
-0.697300675752172 -0.753694859284095 -1.91456391805486
0.439170511285624 -0.910736535052380 -0.813077729162548
2.470234351180357E-002 8.379297711476467E-002 0.330880082639904
-0.185223514627750 0.717981524136566 5.082749750632532E-002
-0.746252059215445 0.800409933173651 -0.292508545196806
0.289473650106529 -9.652839964535640E-003 0.424084364634213
9.567211179825255E-002 0.591455152329670 -0.637869965987471
-1.23260772190904 -0.482184760509719 -0.373622684977417
0.248539174698504 0.164171717775243 -0.253863817321601
0.516284014366014 -1.098100377743034E-002 -5.605368797988571E-002
1.60287827397409 4.040813713976631E-002 1.81903081558683
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-20.3615049538798 -8.90628764210961 0.298495488948939
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.70372815485112 -13.5950602205988 0.644074974315710
**************************************************
Configuration num. 188
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.127627692572218
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.91055216611523 6.861569086926472E-002 -0.106202094970227
-4.544204098353102E-013 9.73561156082164 0.181364173272973
-4.464909414412520E-014 6.491007608382774E-014 13.9750108427497
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.62016605681994 1.68943376909387 13.5363826770226
3.52459613573195 0.899076135362095 5.17301901783406
1.64471134176539 4.04590649378627 1.72771270050876
3.99624757210515 3.27554080033200 3.61277790680632
0.995104495047006 1.81468270089318 6.83557764046615
4.00739276261715 1.40521875787438 11.7372458872431
1.30159739714271 4.10843968920230 8.78549741419805
3.65691225671431 3.82430518337793 10.4981893936601
1.41070788487898 6.67316257685522 0.123829768361970
4.02198795537425 5.65752481685848 5.23661525064698
0.793867760774621 8.87812127811802 2.20623273022876
3.23998131186070 8.09542723012566 3.67008219013415
1.74565415962583 6.62910664534618 6.98633803328571
3.77742120956107 6.25750002620665 12.1800432281798
0.622996842954759 9.01320419125052 8.50094501058203
3.30280832188533 9.715403803782656E-002 9.30630908560690
6.17021857533561 1.37594327947945 -2.637988976559063E-002
8.53024993040853 1.30274208850617 4.76228828403999
6.22327479379591 3.99027014025738 1.72488974959224
8.97657144211328 2.77910640711469 2.10551662149162
6.10926857591911 1.82797370557785 6.78562481192275
8.71766033958684 1.05121862126146 12.2065433152371
5.77094257392246 4.39252371205966 8.55261669258344
7.51911964634009 3.58336880852994 11.1384878617172
6.15940369873123 6.54069776166070 14.0262705248183
9.13384239312945 5.91824051826136 5.47378044310304
5.77313691992773 8.80282489516599 2.09909204267755
8.39334600758433 8.27887020101340 3.67003068414373
6.48424738794153 6.61754264288414 6.57808288144029
8.76089075514799 6.01906997346259 12.3912693339026
6.26818581508257 9.28250642483068 8.79422124308049
8.46309950027391 8.33186596747698 10.5289311614819
0.941815761944063 0.765872877818584 2.13326691465096
3.48461364630738 1.72975830197676 3.70677592576836
1.36655081262273 3.09744542336133 0.400877134510831
3.54107131208976 4.13806594753098 4.88365863950017
5.46813656241353 3.38613881542223 2.99741228241306
3.06789811130370 3.77396603595087 2.34481414472549
2.13004347232608 1.11409684953721 5.95501246056971
9.73626596185824 2.15941856265998 5.53570044568873
0.180378878644356 0.843152639215143 7.89989566968533
4.67123660253525 2.53564269814496 10.7072717816336
1.49807376787409 3.13990293175020 7.46922372333141
3.56975965302624 4.70666185996312 11.8059772203841
4.43852749692994 4.60999676474621 9.28644009968525
2.17418327744804 3.69471480036013 10.0706071806059
2.68318295415518 2.11588522655593 12.2917986351318
9.499543147809433E-002 1.56306014972286 13.0574104920778
1.46037919259043 5.61051301160751 1.40617775493191
3.77469000613732 6.54522541890643 3.81964270136482
1.33946418333632 8.23152086379735 0.746889585394971
3.58259959514478 9.04152328024294 4.97223212624528
4.14354624297193 8.67064443934895 2.46011108250972
1.67401601819663 8.13220791174648 3.25621893038048
3.18364255353492 6.43813544568263 6.36742249815466
0.753075963032684 5.92361504623382 5.96790531335033
1.73341209843897 5.67736316693470 8.43277289130363
3.57153947248028 6.93154492907046 10.7429908875797
1.20425560616718 8.23902016319791 7.12478857798600
3.55218964940011 0.109774706547937 10.8638720018851
4.63843538497239 8.94081990687468 8.82302355572492
1.93360306426144 9.00910803259417 9.39433913881887
2.87929768998258 6.58500345666320 13.4129460320993
0.334757232502790 6.35324365814660 12.9899945451940
6.17350878305254 0.477827991508087 1.30529340802969
8.38401134340765 1.89063773932144 3.28085356635030
6.05373762781863 2.87482220598556 0.480845521404155
8.44486559815558 4.38841932305907 5.35020351803613
0.369488405261795 3.63181124445521 2.61039785385760
7.80052739495632 4.04710764623263 1.96234304534193
7.34180748971176 1.75958487169673 5.74356776711305
4.73640357467264 1.20078749643261 6.18599105285019
6.62422556575657 1.06602944733289 8.09387928714808
8.31741052069948 2.10211066428182 10.9962714951475
5.72160434907169 3.32946201653911 7.36351092298510
8.64443574243789 4.42145200937045 12.0206175338011
9.64300283028258 4.04294369965795 9.16143336103942
6.93871944014279 4.04218363661787 9.64625849564987
7.54088338460602 1.05415980073743 13.2516399615085
5.02556947023998 0.985231995432763 12.8831279936963
5.59414994563692 5.34313789687002 1.14514089761228
8.77154838354005 6.77848482199032 4.04703800305390
6.02945846939994 7.90092103824781 0.847002570673967
8.70973054895370 9.45875123549333 4.79270219538736
9.11476040581100 8.70736777271149 2.25659287680423
6.64182131631015 8.31256040910610 3.42530707256884
8.18324693983038 6.56593010205008 6.56732374062581
5.63523202469767 5.67866572469714 5.45605586128208
5.97133082762176 5.88819034997446 7.92759204009508
8.30238313966388 6.80369101225859 11.1068574417684
5.89332803524459 8.11080443860886 6.37116912587991
8.99906083223421 9.27824358393069 11.7783370025903
9.33958833430217 8.29230913484498 9.16253744481565
7.00422203038312 8.90155879623941 10.2344787263743
7.73599759659975 6.27361155752829 13.6851451082678
5.34395436039354 6.61409158831747 12.6165581610067
7.03799382682013 8.39024210195111 7.92607648511648
5.03995683466241 8.20690459104555 6.03841320249865
8.93677915570043 2.31250120528276 0.805441268813491
9.35078478686350 3.80344845450788 5.08382690854082
3.28059372225027 1.39168955820942 8.62306840731879
3.78424052650855 7.76112761951144 10.1575264823340
1.78000238586412 1.20516018529691 2.45108488697522
2.21491568167479 0.537090861128675 0.194864454121909
6.38034996346139 3.53001275224984 11.9691064271020
8.85331369223370 4.00856868732088 8.60632327096284
==================================================
Total energy (eV)
--------------------------------------------------
-777.447809369998
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.263385628222831 2.64332157015950 -0.475237602316126
-0.671280325951073 -0.772854246827661 -0.598151260575763
-1.14811126482761 -0.417255513377375 -2.05408342453641
-1.32042731815961 0.362581341509192 -3.22125603267108
-3.03932454645310 -1.61112121225904 -2.34129520538776
0.498369906931378 0.270311417494940 -0.154389280358965
-1.61095466906453 1.52696155242915 2.887482065723408E-002
3.01237512236568 1.27685943773550 -7.902366460854778E-002
1.67197806711170 0.699826991605807 2.22805143247188
1.16626449897804 1.14300813311439 -2.23167967763017
-0.327634294340525 3.544556306827041E-003 -3.46006635559842
1.45004235109390 -0.832246397008319 -0.684056717090811
-1.32068692797214 0.173099780232506 3.58500070486033
2.35626703094458 0.571014634168807 -2.03804148026485
-0.731419617737156 9.182525607606272E-002 -1.68147414152944
1.80068716040303 -0.699092230658750 -1.81822784913604
-0.395679554233957 0.163299157997432 0.783306957464759
0.609494834548540 1.76088127974212 1.05452554222989
0.995948279365838 -1.05930253683769 -2.38881458535683
-1.17187462766729 3.85213931730626 0.355732990170722
0.478874029199208 1.56110079780071 -3.211296387150995E-002
0.311260879622574 0.361569156812389 -2.18922046040665
2.79877087783640 1.06890439736339 -9.240597094524831E-002
1.66234713445355 -1.09647084086839 -0.758250229206032
0.153626331641566 -1.97274270394452 0.245873426864245
-2.90892713845502 -1.17144549357323 -2.67309606377427
-0.967024359282481 -0.535538487986739 1.71431310258960
-3.12170742351936 0.990385887922633 -0.759302842072108
0.253285554272121 -1.57017183912619 -0.101981206716851
-1.09220908830626 -1.87536793290217 2.30873879511081
0.904608821539530 -1.26376523494138 0.306979335149944
-3.555284740586779E-002 -0.107456418687594 1.75311317075706
0.800717327766004 0.808460439121641 0.590062957607927
0.526624171288405 -1.02434217813068 2.24362277198210
1.63295314837988 2.906687309978617E-002 0.197916314141537
0.269067226479345 9.723806447686748E-002 1.26942809663764
-0.231716910508620 -0.160600138116864 1.88598999262978
0.886897658992639 -0.100077724588484 0.773951248364147
0.945501302730826 -0.303240919045499 0.100354330312208
1.23270944734188 -0.741094388857046 0.153736581342557
1.06898281794870 -1.34010683330486 0.153988966291408
-1.29390553234404 -1.01404877890467 0.364790816099978
1.00398494738012 1.88488186186312 0.993981940069650
0.547964762612279 -0.133556450270610 1.59674655308752
-3.15482227228049 -0.392589800608151 1.46837941692611
-2.77209353268827 -1.38803127753877 -1.48277388201960
-1.31053974221745 -0.401380518417837 1.04088454851050
0.444969712370688 -1.20181353522351 -0.567534135617325
-0.276954051352795 1.37471539036827 -1.17720928156534
-0.683239117684128 1.036447499357092E-002 1.57522058297758
-1.16371129769799 -0.477428888347313 0.403444913562394
-0.218332776225572 -0.131807138325209 0.191224635211444
0.948083120985741 0.841590644827289 -0.464065643026858
1.25236027956700 -0.867761004202412 2.61531247551816
1.35375542307904 0.107973489627085 6.075040169975727E-002
-8.910184813394847E-002 -0.679188139583506 -1.06379573968673
-0.476156898876677 0.779204533938789 -1.88925398585374
-0.301043609085774 2.25803565937840 -1.81389433560026
-9.789105682948881E-003 -1.85499460921031 0.648058398214831
0.747541236696041 0.425662129915369 1.69885989073964
-0.998546027500131 1.20234166435871 0.766850774138801
0.482049096943610 3.623521537973712E-002 0.647942787357110
-1.32045074013362 0.777875543018556 1.34213884831897
-0.732717748966546 -0.184578021946180 -0.689079559983852
-0.470915021675783 0.796666529789748 1.18702506562613
-0.221471239992715 -0.734311037847260 0.573051278398991
-0.554591975195689 1.10593520055792 0.332820612140682
4.59851312920150 -5.068183730285201E-003 -1.12794293100540
-0.495479074180113 -0.837471508018949 1.68227574565759
1.15649328593044 -0.498668997988153 0.625390349456165
-1.75297329089114 -0.198560257872779 -0.106871042525564
0.101240078814518 0.288448852149509 -0.517817824047460
-0.527424089700578 -1.20127673099034 1.29467358020255
-0.771469030226270 0.189783758372666 1.641163027596372E-002
0.261898370196192 -1.37311536447002 -1.47768358473854
-6.953998525472545E-002 0.895517087041543 -0.601110302751734
1.09400442696556 0.164130283324646 6.166336834517241E-002
1.01062629466356 -4.821582089683251E-002 0.179140090525302
0.510283734915107 -0.619015018087205 0.108829062434254
-0.260334202455287 -0.473078291269749 0.190779970614594
0.263169843476407 1.65707112745170 -1.07845633845024
1.02775859960472 -0.732061536307795 1.33689287806265
0.220794960517592 -0.882231655409645 -1.19934730198924
0.234015662036809 -1.61673809728787 9.676754803507646E-002
-0.375842187802510 -0.412383354243037 0.514804228141142
2.06633050177608 0.652148007054644 -0.423535940526167
-2.94868401413329 1.44298738786414 1.25051046109641
0.299792072539731 0.354313929613825 0.240279171440531
1.00512953448890 0.390891615599098 0.290061624517236
9.236349550631182E-002 1.67147547011587 -1.75746811896763
2.72927075158552 7.277325256162517E-002 0.399205030230665
0.418762023160144 4.761073966662670E-002 -0.527462929844425
0.725249086109603 0.476353652666724 -0.294151766404754
-1.89308942419684 1.07024875903079 -0.694416872973304
0.334431584045118 0.142599909402089 -0.629374474191484
-0.301007231270148 -0.558144746089579 0.654356274424618
0.192351652070043 0.215575115582552 0.597014189779614
-2.93406100511476 0.382721755253374 -1.41534720584152
0.165228373072509 -1.10103910931779 -1.23546016086092
-3.15902353878503 0.909196147335023 0.922280569093891
-0.164977506097597 0.123436465676353 -7.067975465748701E-002
1.968708136023862E-002 -2.73243336386819 2.16213808354740
-0.684978891963055 -0.662213471870768 -0.264163215645765
0.330655914155773 -0.124687751821340 -3.349365944967882E-002
-0.859588084729453 -4.226764259705853E-002 0.746040809534296
-5.109691633603623E-002 6.505005760150177E-002 -0.194048643939528
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
1.67046179373183 -5.56835849576181 5.93809433711920
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.04718908532116 1.29633386989220 5.89363188282098
**************************************************
Configuration num. 189
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.127627692572218
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90128969259870 5.287470283372874E-002 -0.108408028744997
-4.439457597300478E-013 9.74139307057857 0.174109445509605
-4.405384181731022E-014 7.833234455045685E-014 13.9528784110867
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.61298317926798 1.70711520934100 13.4358676301044
3.49525948258630 0.834871711777169 5.18259268657972
1.55660526837143 3.99486595687448 1.66637617088982
3.89947721247525 3.30217702878506 3.51746312700062
0.835321804116505 1.81948509996986 6.72577914180502
3.97136036297276 1.44640590010029 11.7220580452457
1.30870073148077 4.15704826345695 8.72849937109602
3.59538819327857 3.84065897301460 10.4379789792093
1.44805043889279 6.73905001951712 0.259736418673354
4.04276870534168 5.68056378464101 5.23329722212237
0.829148340546663 8.83528480712660 2.05472742711907
3.29025599683349 8.10644275908030 3.67844283464343
1.65313914334231 6.67514999520273 7.04516623095942
3.79957196938063 6.37507273590362 12.1252355229160
0.647249995181070 8.98460964177224 8.50736663542034
3.36598371511730 0.164049196218306 9.20272112508410
6.10137672974621 1.41508566142237 13.8445275561392
8.49741485727629 1.34128011006536 4.74839595850098
6.25559360960191 3.91957762787071 1.57165321318767
8.88228991693876 2.85858832170120 2.03725360739034
6.07603946700937 1.85579646934112 6.79559609899384
8.73957577290299 1.10257672428096 12.0762780078878
5.87472023252886 4.33513281424241 8.55353941060154
7.54938523328106 3.54827119848008 11.1899661973048
6.17981673313252 6.48928511051068 0.157287275216817
9.04167217296597 5.95260104048948 5.41040274990268
5.76370835178251 8.80171308310400 2.16671653956021
8.26578266351012 8.25015005676184 3.67238423326786
6.52350040374676 6.57433763365335 6.59864397911106
8.78216281628158 5.95856494752300 12.4035102142426
6.29288936276056 9.21982873629160 8.84915801539721
8.37884937335546 8.33213048479688 10.5178139115609
1.07153862768862 0.768715030084642 1.97110495438482
3.53138505373456 1.77478088943948 3.83812533663125
1.44285216956581 3.00862583320577 0.468555075770306
3.70143061958020 4.14352900455589 4.91561908437961
5.42982528025503 3.34948997658661 3.02987992447496
3.03857697331234 3.83595909888066 2.28340652431414
2.11071548432533 1.14344455833809 5.96863045419480
9.69823562457026 2.23864838082344 5.49995192792629
0.341673052587865 0.744118113647479 7.84350922016228
4.48542641536509 2.46616592371088 10.6432612687265
1.47057128379483 3.20497200953371 7.41107096771049
3.63248254110802 4.70253862375989 11.8897881998560
4.35586096201816 4.51903069873736 9.23598989411386
2.00985844047625 3.44552691127028 9.96724881473589
2.65035629472072 2.14927145528910 12.3152264710169
9.88943410458747 1.70571879966406 12.9587921233133
1.38867689727468 5.60042232629533 1.45788353845984
3.78362253196598 6.62833513694603 3.94372778281265
1.38321728128919 8.31150511417145 0.640258365915210
3.58574943498477 9.03239986143959 4.97961101450875
4.15788274908114 8.64229332910132 2.38891293198898
1.64740092682560 8.14311367669917 3.33629369193343
3.17987552627271 6.36815420987101 6.30381477596254
0.690877357222016 5.92177567341501 5.91311883052157
1.70593757036313 5.62278212866390 8.24738625638934
3.53781781359066 6.92664013990501 10.6308743855686
1.14794788527923 8.18120025786063 7.16243018118876
3.51993233356091 0.127326148856761 10.9569295482477
4.63567401200827 9.01670892807759 9.00389817207029
1.96677046453935 9.06650289916761 9.39435505128038
2.83526104137604 6.58046317275967 13.3826282263828
0.306918256534076 6.32430830286958 13.0714865977446
5.99714114294113 0.512785920851869 1.26439479964422
8.36195964786062 1.81406094813074 3.25650435714872
5.97421482611160 2.98876441876738 0.345227992926217
8.45722467125962 4.50056698520692 5.30456512301535
0.329603769184644 3.68948457857763 2.67230824103222
7.73198597350994 3.99366009160702 2.06404698743337
7.21044550949282 1.77974306179543 5.72124334101651
4.73619949666107 1.13498616710676 6.13534226930162
6.61516855302984 1.01520663696152 8.16880383255554
8.16547814388627 2.11470517029708 10.9297286469715
5.69627802023830 3.35288508222690 7.23445842208237
8.79234213016674 4.41511629375251 11.9429147767029
9.65384883215672 3.98323012819015 9.09361580822615
7.01668833129498 3.96369214359249 9.63204983833339
7.50884902349424 1.01279555234492 13.1909411968864
4.92926257084733 0.960823643813295 12.9072321156858
5.56152861696490 5.33882773740548 1.18949798552509
8.66756333828131 6.77492280425946 4.09263800070335
6.08087027304040 7.92343260204764 0.851421448388167
8.75478724456685 9.47731198699205 4.77014392819854
9.18536028663878 8.59481232012627 2.26771772944393
6.75977735628260 8.24061748852382 3.31850293058412
8.16186018857789 6.61700575536158 6.70508398040347
5.66703137317800 5.75663991297245 5.44596448304363
5.93896992473959 5.83722536643077 7.91936012628713
8.19156015108860 6.77888798199322 11.1045069665803
5.94530765740909 8.09667821539738 6.38954007762533
8.87600640813647 9.35375683559332 11.6444713470638
9.30697077415783 8.23425294887825 9.14788043595803
6.86412111777622 8.90433821463778 10.3401246865600
7.69484995361798 6.25662688978842 13.6414621225357
5.30333155334999 6.54329844592348 12.7561111608238
6.89602701725848 8.19299915643443 8.06619740745565
5.04599757851186 8.02879149007326 6.06848263280960
9.22794006409789 2.01817874770932 0.762633161304654
9.17589288921233 3.71861447484595 5.07108186574716
3.10982348597984 1.54045182218018 8.61573576305036
4.16122539716428 7.66947425329183 10.6571542140546
1.79416769989336 1.04771675300291 2.46275271928565
2.25067465558009 0.579658293922039 0.228420329425542
6.27851612532344 3.76506954678127 12.0556274396260
9.06441320576511 4.17242663189284 8.38963662193040
==================================================
Total energy (eV)
--------------------------------------------------
-776.126688859858
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.629662321570113 0.681607827575822 1.93297150078890
-0.840541814117511 1.92109184347926 0.467431466188252
0.416123504684899 1.32815887132783 1.26413409404457
1.35796389561642 0.762740935164797 -6.496186487624921E-002
3.85671774780408 0.886776080098392 1.92958979941143
-0.785516585794286 -1.83846746723555 1.17937410300976
-2.18718258096118 -1.71110568496621 -0.821960204850283
-1.23623773110189 0.396771024389446 2.32045638242444
0.184903510410749 -2.54828165452703 -1.95312639689126
2.19530549022870 -0.818873129968062 -1.91625101994716
0.205962438636786 1.70468099579521 2.94253080722078
-1.37470617644360 7.033177839666654E-002 -1.30828305976119
1.59993998312958 -3.18721217103248 -3.33475620608138
0.593231046979233 -3.75976749941628 1.24816479690858
-0.438821315908044 -0.302325796518566 -4.274988503647309E-002
-1.12183602782724 0.423208074793192 3.35669161258627
1.44089419299945 -0.947298507902241 2.57271864469699
-1.26313194268913 6.492672868978906E-002 1.26849271316046
-4.09477345491991 0.542760689848024 3.80273892811129
1.61611315645377 -1.21073291357103 0.915641466471884
-1.10145215684550 -1.55673188526944 1.04397424242756
-3.21392784093278 -0.630774151917088 0.397672200889136
-1.69770289862487 1.11085025076483 4.178446596077221E-002
-0.993683934342197 2.65593781664110 -0.585257046207040
-0.728817297307346 -3.168148265868607E-002 0.192648302223175
-0.184927717444131 0.717470605359773 1.66907764865674
-0.306378772229441 0.772261395328013 -3.38040947008242
4.53153594433781 2.45265911448955 -0.616574582384610
-0.785272759790213 -0.925928073527366 0.197652662254861
-1.90692980066640 0.657209899303264 0.780000694997077
-1.24416122874795 0.600472504539739 0.104237215726914
-0.513722337667563 -1.85807652516673 0.571012930784815
-3.09047910567936 -2.56578741652059 -1.21022892436702
-0.674214933144357 -1.65496701294699 0.373520820519069
0.477083889114286 -0.341801832937726 -1.75777870218060
-0.560772698336524 -0.570610661470707 -0.427663483665973
1.45964814173641 0.799528245296068 -2.05669025973686
-0.593818841998860 1.961058105199054E-002 0.139534431280291
0.128162483772064 -0.484378419422244 -0.132660480468192
-1.65629000406378 -0.642150454080574 -1.63519320802674
-1.25870268316586 0.617147705324386 -0.244871281071705
0.934775184149710 1.27855838658074 -0.830083704027772
-0.563818539185944 -1.39619961081892 -1.16827944838165
-7.026952293011109E-002 -0.315650511312509 -1.87847255410788
1.23582163735384 0.194661673426498 -1.27199847494749
2.96542971106615 0.817841840760937 1.42452576307936
-0.478328557821503 0.576920286971478 -0.467296140084286
2.72812361478377 -0.741386272747697 -0.669851533987187
-1.212583131843818E-002 1.91798735388589 -1.38688267423745
4.237229635058002E-002 -0.651216196282798 -0.844935321497430
-0.672047108747926 -0.541782247445682 0.121484093763717
-1.949446618948436E-002 -0.915515834562745 -0.182479799505843
-0.250563951223408 0.308258259010972 1.23035597002465
1.43237840883462 0.404968241787981 -0.472352918773930
-2.96733856133188 2.22890640095444 3.88797278264782
0.610750783467345 0.795102308711104 0.292196814794536
5.870197211935437E-002 1.36625978357028 1.45611162268858
0.238642844468474 0.662250442767142 0.779161156578656
-0.104797829799727 -0.238635519434104 0.388759993767522
-0.110946460738323 -0.547746719688222 -2.38225883004265
1.37330359303549 -0.188314809711435 -1.33071254426581
0.289511180294952 -0.297600787898331 0.188670465872149
-0.679226286811263 0.977758490354306 0.613267731095968
0.968710177733205 0.781262755906643 0.678071263648600
3.038961619898333E-002 0.676192079809543 1.39694738937712
0.296497562819103 1.30886040869431 -1.68678758464010
-6.041787715102456E-002 -2.05714764497117 -1.85516946264213
1.64446126899244 -3.85460476421743 -1.01668121659959
-1.27182771554212 -1.33979651739395 0.378245713175652
1.67082170239956 0.602529929394484 -0.386872414089748
2.16661261116102 -0.748215261907588 -2.10026352278771
1.21802559246057 0.557918857902952 1.13231682012990
-0.831026970377744 -6.988171192686243E-002 -0.860437617770335
0.859785038102019 -1.73703990683801 4.423453990482171E-003
0.482733901855341 0.224145381960549 1.06887889302504
-1.12164465820660 -0.926822496560616 -0.695402817301997
1.09559255841262 0.430503918277106 1.00179432958253
2.579704647770003E-002 0.187910161440835 0.345184189982050
0.641129014052471 0.242800312193226 -0.636168016871018
-0.850232567037501 9.867538217610329E-002 -0.814441878334027
1.02384259914978 0.740143901424553 -0.486122228639440
0.217321179184943 0.284979752013150 -0.236618863287472
0.254542976416971 -0.759123885096008 4.432469113346620E-003
-0.719038956108253 -1.33040209883018 5.189049657940167E-002
-1.37718986868076 -0.425084402805737 0.633381493225689
-2.95711185389715 1.07056566235173 -4.426659566218973E-002
-0.342283054239544 -0.167615279745007 -1.30868249498132
0.551669736328541 0.112969484781464 -8.566262015381299E-002
1.08221291739751 7.887705986012307E-002 0.929387294619992
1.08063307860973 1.46881543011080 -0.367540007468844
0.656337960327520 0.420233791877098 -0.311868877081986
2.00062856065230 0.376856129174869 0.493561515703771
0.517495842108720 1.08183988646324 0.183895983876132
-0.151077937514400 0.249958396019609 -0.499154157184461
1.33413083865106 -0.833340195808787 -0.482078144388712
-0.741944828614805 0.395551747865233 -1.34616371401908
0.649291758967851 -2.765786323015521E-002 0.242562571820207
-1.06855953220422 0.447237301494956 -0.467330577972270
-1.16938224922593 1.30769308248868 1.65174104066966
-2.08361489211037 2.26073079106440 0.949370195194837
0.468289775042657 -0.919949119973333 9.985380117519760E-002
0.150198525632022 1.01263545409728 -1.11263074768001
2.76565654593629 1.02472151494185 1.80193205925514
-0.231307709487037 0.439466413797401 -1.09769066005513
1.20085402267277 -0.402192680445965 -0.656455573278877
-1.60430554425534 0.423645574413440 -1.17646613157878
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
5.21360145817170 16.8703903597306 3.12052762455142
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.16020062817517 -3.38022671691900 18.2301005910143
**************************************************
Configuration num. 190
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.125793800426486
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.89489182570111 3.461081010046728E-002 -9.819701333203931E-002
-4.433801052962052E-013 9.76273529333318 0.163664308349445
-4.436839160393337E-014 9.145824401550397E-014 13.9305767799230
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.55250399779279 1.72122639364928 13.4307126429907
3.47422024234493 0.839768943301367 5.25687065465857
1.45052839301066 4.00602163732995 1.70876367728064
3.88831452969405 3.34395079373767 3.45351452857224
0.916359877583539 1.80414015041929 6.70380831517301
3.89587480113321 1.36414047757194 11.7209802573477
1.27659837074706 4.16578386851587 8.65245197612999
3.55916590023908 3.84974678757155 10.5070511055762
1.45257231839288 6.67670626199471 0.237352484126001
4.12622979826061 5.74536914648178 5.21075128033853
0.831719959442168 8.81416338436250 2.06978272844738
3.25230647212075 8.10807736398684 3.62398003343084
1.64296456867613 6.55005120179414 6.89440496558992
3.82421440810510 6.32975271806261 12.0793170011523
0.629414429554489 8.97513681247045 8.46962811970677
3.40340459979590 0.131264205987156 9.31370380634895
6.10476823026916 1.33497272525997 -6.741751468095052E-003
8.46595809255165 1.29422191041672 4.73685732605606
6.14603581581695 3.87660891184933 1.65773887502836
8.87806756457386 2.92797440747656 2.21211882012562
6.00838473283209 1.75703292268019 6.84307659385425
8.67882446283686 1.12491286400739 12.0835240817884
5.78369392661667 4.44299927751057 8.48033928832047
7.48061942217068 3.64200442178840 11.1950865933884
6.19926953635754 6.50713034184769 0.177145091654707
8.96330003265710 5.91735335899661 5.48440899341859
5.74151840978761 8.80853853898338 2.02399363491880
8.36211717001252 8.35058277235539 3.67379612035226
6.53433451202436 6.59638512828402 6.53544643616271
8.73114369905150 5.96899181273825 12.4764015213819
6.32049113023686 9.10477234467321 8.83233036205395
8.25480424179634 8.35586281782911 10.4915040468778
1.19766397316952 0.589042586191395 1.89654601897592
3.43881814514751 1.71384716769946 3.88745358754089
1.50423310407057 3.01008150173437 0.464138467054812
3.74660599862484 4.22033788330826 4.77233158678747
5.40691001046240 3.22707213980243 2.88368322306535
2.91268723978956 3.82151793617750 2.35020964474111
2.15196691767143 1.08825823671739 6.02425283270835
9.69576312848741 2.18378951715030 5.42388089643811
0.249173147985353 0.736923910010021 7.84645762920685
4.42787624006700 2.48553793531328 10.6028573148461
1.41023640021261 3.19481942450288 7.33391912195122
3.69758098701034 4.79683048703391 11.8151090404626
4.42089724343712 4.55916160697468 9.33945404846626
2.03567762656028 3.59376713208994 9.98938488645551
2.56670852007126 2.24453761760081 12.2916508387651
5.613117485824665E-002 1.60141120137449 13.0740448033732
1.36369407956268 5.66416574403712 1.38363225912269
3.77335079173968 6.60259114243924 3.88127340510900
1.35573208501888 8.28194412317227 0.648166076650696
3.56873207679544 8.99957500133858 4.93883075112684
4.16473342453128 8.59469387284840 2.39644939989619
1.66760736033078 8.15281936979347 3.28873564543856
3.25240381568955 6.38948486160328 6.53236861514355
0.677133838109137 5.98224830377786 5.79355312417082
1.72641798275992 5.76325999522028 8.38832493397381
3.48985915265264 7.15789040982961 10.7530673714746
0.999921350927568 8.05241317238662 7.15380218290275
3.47925373018758 4.260397030305890E-002 10.9103838103302
4.66251728430426 9.04922508981553 8.95027244940495
1.95719208920998 9.10023330143441 9.36622090446527
2.77040345226824 6.63514757447988 13.2634585942045
0.292582911068218 6.31601775977040 13.1645278277908
5.97614284346562 0.572800992381350 1.43376100231475
8.46542699779340 1.88983600319494 3.29010780623824
5.83085454028200 2.94542600798300 0.324470606498559
8.44299576607844 4.36516094752479 5.24416535183459
0.267583157632806 3.66811675887683 2.81901697014153
7.75277590455180 4.05412214296693 2.13807595258056
7.20856688208524 1.61051826498632 5.64876881302439
4.78021780949331 1.05116470480196 6.14190124150297
6.45563352946534 0.904734382021701 8.10204299754568
8.24557961453897 2.15595235048119 10.9194608108936
5.75602623046138 3.36349373866569 7.19733563274483
8.79760280686627 4.38200066050570 11.9037383760095
9.63727707711755 4.18159663529675 9.07521609896824
6.94460929808435 3.95458992114583 9.60029952092299
7.49513952034540 0.944517781194924 13.1485564555407
4.81314095622108 0.953289457668631 12.9538821246737
5.68209396847065 5.41744374101754 1.20008927298243
8.62633205441848 6.82659801354029 4.19334682838993
6.24021181095371 7.97915617807338 0.777649182142204
8.83598736386563 9.47210424692513 4.78278633717580
9.14675452745166 8.50524948769804 2.26677164615565
6.67316008683824 8.33102340211187 3.36849785225044
8.15028761571931 6.51606594059823 6.62958502261812
5.65322075364613 5.68711831441935 5.45383791669538
6.01341178153937 5.95339476898176 7.91811602540853
8.22590215050689 6.90656317544545 11.1371043870360
6.03494843760962 8.11150114166939 6.32969231399501
8.96164993069164 9.42966976666072 11.5501759173267
9.26566806336534 8.25719506733563 9.11354742637521
6.77306590613289 8.99456264836266 10.3607885508170
7.72705810281989 6.09022005182042 13.6892540655040
5.27554040706067 6.51127721610713 12.7571386331000
7.31251547468186 8.21054328827044 8.16968143714431
5.08295548038772 8.37867519327913 6.03436655131460
8.82182094530256 2.19385059187596 0.994573634180155
9.14765145698408 3.56065824122770 5.18463942872696
3.56155267014673 1.31996344874201 8.63725130550573
3.90875863094308 7.97083313068976 10.3789423557681
1.79993803398720 1.22125597176863 2.45656828314301
2.15226150032716 0.424447863130550 13.5898363413670
6.29414406466057 3.55693350788675 12.0920411190073
9.07361519764087 3.85292297047599 8.32222927013681
==================================================
Total energy (eV)
--------------------------------------------------
-776.981930685597
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.82819012042323 -5.233756786219262E-002 0.171775905612049
1.46258245130873 -1.35924240606940 -2.34317065583674
0.221653083162884 1.90210720165979 0.138878967196329
0.684913271277117 -3.20766667107498 1.74503501044196
-1.95232052869651 -0.924442335593687 1.06248018256803
-1.31656231101588 2.00079082342548 0.571929625353274
0.184302632681998 1.42958466756627 1.32138635167436
9.043636381374295E-002 0.821629938134974 -0.163989146878180
1.12179472391475 2.91292758940431 -3.31167912228661
-3.18593786975447 0.240790555450608 0.282633965300003
-0.362439870522362 -0.623388148255030 0.532864574272330
6.019450002550981E-002 -0.426983972532090 -7.069673688962319E-002
1.54117004649365 0.713845587357209 3.07346883890197
-0.182462638363658 1.88805098162644 1.27574523217278
-0.340675270578804 -0.770256097784686 -0.295841000158776
-1.75231810286014 -2.13864104614704 -0.479368973712160
-0.548932270298168 0.416329874954737 -0.596991741416085
0.227297635304227 -0.188576918562258 1.54388917714988
2.30888747596118 1.99499019416323 -1.84458190327586
-1.39518542208625 0.321659428594055 -1.17024310713927
2.53972725017776 1.63688031065511 -1.34360900017891
0.926199290423349 -0.799355816341334 -0.791743575674486
0.864784261289481 -0.798702809881767 1.62751268581169
0.823172181113311 -1.27175744891712 -2.62709705308088
0.174996780666737 -0.426543855960101 -2.42889743319368
2.01432444024171 -3.23615208369591 -4.20366048540615
0.509864849745581 -0.477903698463412 2.77059126402305
-2.11416044751844 -1.39230955031169 5.488579076827456E-002
-1.56566031069652 -0.639174124961538 0.232137186275304
1.14779111047604 -0.248257900277615 -2.28204882259766
-1.51792039095346 1.30901002629389 -1.77180716937057
3.27169014545145 1.27058607377897 0.760051326112942
1.11967877331282 3.98457271418710 1.25549563062916
0.471184974909170 1.98802443116505 -0.834544054675965
-0.164945743259181 1.18719367729846 1.09236615550621
-0.411710893913447 7.109445143093528E-003 1.13252831569533
-1.37456851036527 -8.035816553834400E-002 1.57188421283452
-0.757186134506035 0.531721994609591 -0.994779566815038
-0.927110064386095 -0.359624033037584 0.937977172939242
1.18262939049485 -0.984060632419325 0.970741488280493
0.267578705338081 1.39254149237292 -1.53875034065624
0.338381992580630 -1.94010634455348 1.54995973435539
0.264902192414109 0.464581691658705 0.224720517655475
-0.590767214536355 -2.97875529801131 -1.00926259388483
-0.207554952721277 0.508398308469964 -1.36889340336167
0.527355790997427 0.257017959671484 -0.647508258357141
1.69351749332302 -0.378527407485839 -1.64673135308599
-3.31960685503016 -0.983839172368233 -1.80911063837812
4.656231295950943E-002 -3.89344338122944 3.17344589759637
-0.386665735637368 -1.776833724124604E-002 0.207195739944969
-0.596499519844343 -1.38666011913170 0.165616108938657
2.960516468179676E-002 1.12824151434738 1.06916771158455
0.614308938949157 0.619244328079809 -0.959195086547836
0.612475343178431 -0.539953229134973 0.686222351127868
0.469681234590070 -0.495874669736401 -2.18090832497751
-0.312169866522895 -1.34855342732384 -0.912721749612154
-0.963590274029705 -1.25860187345507 -1.25504961024892
0.367983997476469 0.216954142807445 -0.529605331106327
0.664829736904268 -0.135970707167849 0.163122790521801
0.484133489357190 0.686380815829375 1.45074222017034
0.815230932642347 -1.73982868331421 -0.757329120411465
0.749654047531760 0.411810787702194 -0.372499086178262
0.368803748791884 0.234369634700969 0.540112022306469
-2.23892795868448 -0.309149072927031 -1.91881653226522
0.217449313339679 1.02891643964256 -0.427591699201444
-1.20559906903911 -1.76656407700458 0.614156444166195
1.08439190717619 -0.565098163182430 0.447599847451037
1.93217292683201 -0.172753370218375 0.164867818974266
2.95074493462435 0.836046989127105 -0.759753694327891
-2.89168127835147 0.807904400172948 -1.14507593162586
-1.57283138567511 0.217737468231244 1.15696701432083
-1.22432003660939 -2.966894773998131E-002 -9.537249251789141E-002
0.731283929872768 -0.739854092421844 0.950205381235214
-0.843800061621420 0.631743805130175 0.378960091226664
8.778944340279918E-002 -0.670097193241863 0.729608591048584
-1.28135448835266 1.96228979980325 0.155337290272600
-1.16221297243676 -0.499322478820407 -1.57419575608368
-0.101092853739475 0.661537277097547 0.408784267728390
-1.97089402149394 0.281828943808158 1.58447115487517
1.45113328096489 -0.196703235341684 0.783367503715421
-0.545896031468628 -2.05472167228743 1.76750576696459
-1.893362083049657E-002 0.926352995748747 -0.673828715012088
6.254975879264438E-002 -0.199129799099721 -0.723036116744683
-0.369043418625824 -0.313072525876046 -0.161365757914934
0.638569333361968 0.665427886475576 -0.621564445766775
0.768017985489261 1.32955221418296 -0.946829614147224
-2.45952598093372 1.69365801364340 3.01055428965165
3.35427792245320 0.620393873685696 0.539982975229780
0.174590958746020 -0.557970667197181 0.984928658692778
0.444432548377573 -1.82364703745523 1.75317636564932
-1.82035018542940 1.64039320480677 -0.577251701656964
0.332743259258712 -7.627792405354358E-002 -7.085254920725505E-002
-0.528672506453131 0.798594107968001 1.26470419698938
0.122174909016919 -0.186574819738456 0.634681001999536
-1.25299953546608 0.336087774196675 0.782693284362377
1.34603955905672 0.590186963983486 0.375800779310056
-0.790716135988496 0.335530530056628 0.239811232437064
1.86193089386444 -0.743804837832455 0.271157502923232
0.501771341767174 -0.246984280529331 -0.872348446955196
-1.45251674267570 2.05981812667343 0.386616177517731
-0.473597409754751 1.96479124306435 -0.927990835389558
5.662067664879862E-002 -1.29637412172100 0.680165474228275
-1.36268779774845 -2.14877205545398 -1.01613468079748
0.220409683670952 -0.473572184616888 0.698368765261656
0.445365316388894 0.278480490354692 -0.255804727057398
-5.203895304133335E-002 0.445417280647189 1.12827949086074
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
8.04722446552591 2.12358155089117 19.2402935401233
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.26206993451502 -12.3328491636037 4.28993273279666
**************************************************
Configuration num. 191
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.125793800426486
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.89764879099428 1.846852527574631E-002 -9.019887094657233E-002
-4.462282220618682E-013 9.79249690312558 0.159508347356007
-4.421470815922432E-014 1.056522684658691E-013 13.9244837480554
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.60903588188694 1.73466103970942 13.4010633576281
3.49963411214884 0.762897563733545 5.21441415196845
1.41953802739584 4.01241818589248 1.69465185789937
3.84636226705090 3.23533391416589 3.56755218422049
0.908949413590176 1.75513998267407 6.84203618869756
3.91425295655952 1.33180460043619 11.8090889373763
1.23924870124842 4.20793345411340 8.70280513115673
3.66311489009104 3.81139608477162 10.4610062694692
1.37471215818922 6.68182425651436 0.110479681449161
4.16159805730303 5.74499645287151 5.15922654879703
0.850708095330834 8.83330320860768 2.04619372413390
3.23301998181612 8.10590141604843 3.58954721103017
1.60853892237588 6.49041567751736 6.95719223164484
3.80792417145418 6.22316530441024 12.1365573376641
0.545059582690874 9.00086287386925 8.45557963705901
3.32624614522616 2.429612226045888E-002 9.29011657080519
6.14529419709727 1.33320866051435 3.550308474685090E-002
8.49027109997659 1.19724173229792 4.86065966121217
6.11272034957986 3.94020725400055 1.63541875947163
8.71721418689495 3.03344787303744 2.23245769791306
6.05152957092164 1.74215757574952 6.76165089781174
8.60764712176641 1.02505508700195 12.0941372328128
5.80151411048595 4.50427656681838 8.48749200602511
7.53918507254498 3.65511818837830 10.9891388631632
6.23819448134327 6.47017699931161 9.633464653334155E-002
8.94071272416261 5.92403839934387 5.29132349317049
5.79435245530620 8.81698759619233 2.00225483016077
8.30497375907475 8.42310359348496 3.58069230814593
6.46760776502356 6.69444045325090 6.58440187237295
8.69395665539330 5.99650243564718 12.4047634907507
6.17368086117808 9.14740131803823 8.75627313188059
8.33461610183362 8.48188880485702 10.5806090852763
1.22788485189906 0.671110457573779 2.06350090037939
3.46814968204838 1.73119926862805 3.90276122192706
1.55756334283199 3.04983129397584 0.405039022702681
3.66355825802954 4.19658468327453 4.85644662733852
5.34735743445176 3.19661046696599 2.89871173945338
2.85958862158087 3.81339143764646 2.44942297384784
2.16213444026095 0.962301168872329 6.16954800091260
9.80160237336048 2.01755227239878 5.51273788957310
0.120611586440442 0.740758181906683 7.79266978474144
4.52987871852644 2.38400299129364 10.7261686012806
1.45637800212332 3.17045395918984 7.35682779345107
3.56777995965513 4.70002207763325 11.8069920008896
4.45068593834479 4.57912077942340 9.29298938821863
2.10906451992182 3.71795895493817 9.95655826036120
2.56273185890368 2.13996465236958 12.1317276460789
8.830475328808113E-002 1.51338743673122 12.9554066029517
1.24145198628909 5.51259052935804 1.33397265614764
3.67115924084826 6.55858884323023 3.82077410965203
1.25280262432109 8.16258374021153 0.687469791950767
3.56473220345358 9.01828439844629 4.92361404100490
4.19162060228021 8.61834020430170 2.39655078091529
1.59655935736455 7.99242696772900 3.32259708971886
3.27849587007464 6.48994766525520 6.38661907252789
0.651155893632385 5.85159750722741 5.70123303023958
1.67949067960487 5.66996688950611 8.31102976560402
3.44741344084270 7.24277284593792 10.8732325794723
1.00637830808522 8.00240159504000 7.21591415725071
3.54332980073573 9.77276518362255 11.1261988940884
4.57108798376325 8.96972852026129 8.73756557549531
1.86798835341020 9.10918598170122 9.35116501172765
2.79902909905368 6.56986766149997 13.2916092324962
0.198617908635491 6.42043226492871 12.9965374174222
6.12529383929300 0.610450469973634 1.47143827920659
8.36170977175428 1.85521003124693 3.30848224886144
5.91913680340041 2.91206438689953 0.383691639355303
8.55727165388377 4.35625821968530 5.31755580346891
0.314107122035683 3.59098569158587 2.80647702016752
7.60776571350766 4.17083203825868 2.10470656534728
7.15348469207605 1.42137519261157 5.66664925006448
4.75912476244723 1.06993396363391 6.10761278670979
6.44390978230933 0.793854366395219 7.96596470840208
8.21542745471114 2.15819987452530 11.0267506131628
5.78616711283264 3.29941409872582 7.28544150741763
8.60203949855245 4.44993572639012 11.9058520277284
9.52186895103952 4.14993371290019 9.02829722656555
6.76044787756944 3.93170402891420 9.62482576815366
7.48184439720484 0.917582642800679 13.2020334538693
4.87113632363400 0.949796931297902 12.9947062470808
5.68008725798593 5.43354467532394 1.25713440227175
8.71544905110488 6.96595368456665 4.06281121277916
6.25814375542032 8.00612922761084 0.636183341738855
8.84654865100772 9.39975094111012 4.78024093190860
9.19513093236994 8.61506311526313 2.25005909188168
6.69248373997387 8.50218206134921 3.31971458530308
8.07016345422898 6.51757602685669 6.66817844719576
5.71854507660638 5.64320261102715 5.49328577757535
6.11295147867342 6.03216237854544 8.02749548118520
8.10638924383321 6.88490062587465 11.1906028121964
6.02573252965111 8.23647659101845 6.14673700675155
9.15349024508559 9.44677017898895 11.5226385523489
9.15490319515117 8.41109778450841 9.15432357251173
6.75416843048961 8.96621507540127 10.3413899530557
7.74312784352228 6.02448102198322 13.6765430146614
5.35747644172696 6.51699460297960 12.7026794675853
6.97445324238750 8.12066935150349 8.23251816481561
5.03652008906496 8.27609621058469 6.08330755654331
8.89879440458636 2.48884761871423 0.929902842881895
9.31125002651552 3.81682627517699 5.20654667454408
2.95329640168005 1.33569351875876 8.59868079908991
3.98083111382981 8.01806420153726 10.9998772393737
1.83924649280087 0.642527230380226 2.82638072065295
2.13130910925856 0.569213042398512 0.215492627516585
6.23807886552305 3.77057986326617 11.8580075517265
8.64414927746845 3.77620471212369 8.65885101471533
==================================================
Total energy (eV)
--------------------------------------------------
-778.196442710363
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.533461895963158 0.344819700944041 0.583814053969222
-1.92204399448648 1.03708061849574 1.01244481968851
2.11114686336366 -2.44266973847000 1.18608329205361
0.342768159766211 1.72531549399832 -1.45622787825768
1.10921725316967 -0.184605064774504 -1.75644529418890
-0.113023997037877 -0.110467685294581 -1.61623217478674
-2.31927362836168 -3.15171735176866 -0.613978964002623
-4.606736521582851E-002 -1.01256024730958 0.250394152541717
0.903893338684877 -2.44799783607146 0.724002855180898
-3.17445747521855 -0.619221417590270 -0.195914052954787
3.834505781537379E-002 0.771612904864734 3.12205100630547
-0.422407839510554 -1.40792287592661 0.655788710844171
1.06689295558781 1.26357069553002 -3.65969270970235
1.46371298725927 2.02668650580555 -0.809424124944871
8.888296165780964E-003 -0.227853986493714 -0.649110866930952
-0.696263940886358 -2.560219284381820E-002 0.248618906631566
-1.38745276481225 0.880872577110155 5.510141570714527E-002
1.89460236866268 1.37155108941247 -2.40902360467558
-1.61362299238122 -1.11080390066575 0.704455071089691
1.98373614435739 -1.23827785427017 1.68821027949377
-0.660749760907460 1.45636510264658 0.451942546473102
3.09526733715483 1.32445953215127 0.214394560880788
0.361498162878457 -0.988715679530929 -1.59745923599802
-1.92609731903890 -1.09393930730337 2.99679457243927
-2.149420967276394E-002 -0.298331730683956 0.990283991048177
0.242098783407431 1.18764000461183 1.98704204501598
-0.245285618677414 0.807411673804480 -0.686771831062406
0.204934143817899 0.213405121406643 0.457350456267440
0.148350677545935 -0.380501872257951 -0.339687715072972
-1.51166253151715 -1.11453400280883 -1.34406624518229
0.575984474801409 -0.239781270155682 1.77737283713461
-2.00467181897877 -3.19854876614393 -1.24924292174712
-0.279166605926252 -1.72601224980980 0.440524172747415
-0.661165149978570 -1.91630537887381 0.654726548063043
-0.214004921982674 0.731966884966256 0.126928616286890
0.622954412402664 0.329110850596284 0.882315909849124
-0.252329675795288 0.968310344752688 9.880428006349848E-002
-0.314236089398277 0.178109863023706 -0.508451860898552
1.13914665804480 -0.383933461384596 -0.676091211300144
-1.73688716483632 -0.316082790214130 -0.880892770984249
-0.207620876994115 -1.42394625381607 1.23869486762668
-0.408757373960395 1.34637772880118 -0.738114246913938
-0.158075526711730 1.33481045833097 1.83973183728446
0.413033015037215 -1.21348393017660 -0.385799252873709
-1.70815235575432 0.340397392912037 -0.135279178108417
0.150525675568840 -0.534046708797184 -2.879528509554137E-002
-0.740020862415351 -0.368630921185528 0.876811422007387
-1.35170135589558 -0.776346837620290 -0.667595358113427
-0.245355045771888 4.02582427869751 -2.14963939174287
0.912718908466170 6.515597623939801E-002 0.481337322184691
0.288958317841576 0.311546822336238 -1.04088254203662
-0.284872879672678 -0.772819257863516 -0.679551627341841
0.909316714886835 0.637009528132786 -1.10072243863490
1.25448758390755 1.57516468638265 -1.08958687932217
-1.46307586506884 -0.623506467162580 0.276115225571468
1.43691502073421 0.892838522369500 1.77236758690735
2.415137949033383E-002 0.675245991860022 0.385370851759633
0.138755999145908 -2.71818132809249 0.570101299062019
-6.399059143392576E-002 -0.293305044606249 0.198695998861610
0.521060841379798 0.537720408177405 -1.10973831764549
-1.67128784033594 0.274152996611599 0.598406626018358
0.139858752018657 -0.378778760037525 0.335851385918698
-1.32704079987993 0.463145043149466 2.11384966552412
1.65734463341713 0.486611460411434 -0.264716090866293
-0.738287745633467 -1.42597405998361 0.404214775918783
-0.361567475092377 -0.498633653910428 1.29158507517276
0.623839461337863 0.160401540511165 -0.404801345813505
-2.51440387172773 1.33006920656467 -0.536344778887607
-1.35513114261870 3.137651377155499E-002 -0.423076541305725
1.08873704586572 0.520771707759698 0.666263170675969
0.619681577577087 0.756967678986428 -0.476567574513509
-0.217930730466369 0.508850832541749 0.310807603290024
0.940885540796419 0.428011387065257 1.61751453375721
-0.616309923101438 -0.183970718727368 -1.15885501571844
0.364750262888076 0.106355682888317 0.216547740565847
1.15150100198073 0.800926772307907 -0.663988642530599
-0.687900984783069 -0.371934811078469 -0.408061169376251
2.64314666904935 0.142829869213250 -1.10496247019484
-0.144016821235576 -0.606162566738478 0.157093498598485
0.949844965476834 -0.462411035640469 1.29267921090459
-0.932897319558174 1.22335263134346 -0.806691413452383
-0.353060919469356 -2.33372377326885 0.701332995770684
-0.553022123305607 0.392765276665562 1.55119375936518
-0.678704792502907 0.894550644622790 0.192804276165454
-1.13906492314316 0.499504271358667 -0.918955950239234
0.379650741122344 -0.109702162581518 -0.203992449770149
1.27096079048979 -9.527825641717916E-002 -2.59296221195771
1.11774975373755 1.22908942937444 0.462181566265855
-0.867171397404176 -0.851919543592017 0.467647282751425
0.782545114632081 2.59279707865458 -1.00030785766321
-0.674610611554064 -1.06291617548365 0.446832694116615
-0.271784391969096 0.963096224736411 1.40378220949309
0.183631034714723 -3.458718318188665E-002 0.295079012322407
0.645605285320928 0.696176609670396 -0.429779649970042
-0.740826536087845 0.369569920635746 1.24224585275465
-1.79421618640551 -0.507911627725187 -1.46666163630638
0.450161431047850 -0.623203543680196 -0.671788700973217
0.386811948566577 0.364686979066015 -0.259946295755470
-5.257997041446572E-002 -0.540265157340786 -0.832798563702302
1.91881178591036 -1.75321367781783 -0.341178599939752
1.01207358393815 -0.474325514174121 0.627343091653319
0.623558260147619 1.35880143679891 0.126329590507946
8.969491826100902E-002 0.943398954051174 1.921599713104688E-002
0.427747269199229 0.284373100827022 -0.925078777300330
1.26489967583083 -0.292609664957937 -0.325505690492550
2.28452008053786 0.778892697115226 0.279314434374261
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-1.22658040408034 2.43447872327827 5.90926314622986
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
8.42680497221541 -7.50567979321625 5.73937646916164
**************************************************
Configuration num. 192
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.125793800426486
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90945179467406 5.046088741928131E-003 -7.423352629938153E-002
-3.381451902867634E-013 9.81224495767982 0.140488929321033
-4.920671491961506E-014 1.109685055211763E-013 13.9285091675255
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.67383646152398 1.78397420964945 13.4385204550910
3.48636226309915 0.683054154290545 5.25406140588648
1.46175853720830 3.93478168651096 1.70489329847692
3.83135587713484 3.25618279818148 3.64356070166878
0.952348598010490 1.66929549887730 6.86872637548359
3.91415949682920 1.33238998719413 11.7599637099677
1.16288708181788 4.08247377466755 8.68725487063521
3.75831578449156 3.71652576250642 10.5008098011682
1.35892655582793 6.53541616197377 13.9452675146954
4.09224002339360 5.77599788263647 5.10447881991360
0.848099212202220 8.87066806475680 2.07083802297670
3.22893878662549 8.01346302630987 3.55532383438009
1.60673801389395 6.44259064113514 6.84038552952119
3.84781335719656 6.23057311402758 12.1574325385711
0.517134485774226 8.94565631149541 8.42263707590959
3.23576374152462 9.69247757267385 9.51039136511361
6.13947470017290 1.42662887964784 1.056884967136590E-002
8.55425245554708 1.20401518303735 4.81632621012957
6.00431471072206 3.98942622946155 1.68260869514863
8.67744828394448 3.00479771828570 2.31621786471850
6.05977882671478 1.72218110810590 6.71026963518252
8.63460196180172 1.03495576038446 12.1369280166505
5.81811559434250 4.41834376482185 8.46618170932039
7.42644727885322 3.59187108132674 11.0770195894630
6.22624827575102 6.44115020470427 5.472110788797897E-002
8.98821935995285 5.86592031753686 5.29469434249084
5.84231332264703 8.89693648355327 1.90362856243062
8.38192381737219 8.45490871789895 3.54965644910318
6.46615237697698 6.64983431502432 6.59606017585773
8.67109770697128 6.01964636639718 12.3220565160979
6.10833208821552 9.12251346837925 8.75329437653685
8.29592965425062 8.47791467095857 10.5850104830870
1.16867833880551 0.631678179489502 2.18316193503096
3.44470587672707 1.65481835165891 3.88413290197270
1.58772392953258 3.18606619884966 0.242152658083182
3.80265762467485 4.15648681868375 5.00565338774303
5.27373288682786 3.24890205612520 2.94653513248794
2.82164538872675 3.75290998750789 2.49093277506576
2.26633259814929 0.970398392770445 6.38685121412409
9.78236642224163 1.94472227804889 5.58810971063198
9.87829645145274 0.650063425766937 7.70893867487502
4.69202802399028 2.34852168939909 10.7632538832675
1.32697832404292 3.19027744735740 7.42039737656057
3.59295463290641 4.56652118426321 11.9184162226357
4.44135905873721 4.58652759194808 9.32584447675819
2.16800304965940 3.69270267693058 9.93412208264276
2.51942072439395 2.01451088427795 12.0322399158828
4.631658909887901E-002 1.51103542234957 12.9083486989439
1.20142259019909 5.49824025923549 1.22397061927502
3.76565747808012 6.44194174411757 3.72669881043846
1.21159195765145 8.20204041233902 0.635996949582270
3.48485866652041 8.95702862720241 4.93867984179408
4.31293996687416 8.62316237562871 2.45491930731119
1.65226974378707 8.11676231186107 3.29875965112649
3.12397755205573 6.54015427641608 6.20614388464475
0.720564766782645 5.80726916970965 5.62693101162779
1.62359502766198 5.59359314071414 8.23970082723902
3.38843296190661 7.03789758485209 10.9218688429860
1.01005190929427 7.90424871754028 7.30081108551405
3.71785956361459 9.77191020129073 11.0458278266757
4.39982831051020 8.90006916236862 8.72625338935602
1.84972062972941 9.06014708325904 9.45204221109471
2.78698254505408 6.55245404599075 13.3566790757192
0.159929455515612 6.54383891102534 12.7859774259393
6.03969276655788 0.563280318188891 1.36254000421791
8.34434110026989 1.81653064331875 3.37974520935399
6.14317076088677 2.98353120447491 0.344347451921253
8.48939321570666 4.27988001080027 5.28244740600008
0.256410471257177 3.55828953080474 2.68601898708586
7.58221314293810 4.25886588532044 2.23191002579826
7.14137119526354 1.43889242253594 5.63936750808532
4.74969130069001 1.01816233380153 6.22596903266689
6.58394121772432 0.766519634929627 7.96013126213063
8.15929528102929 2.11083710358590 11.0243305010647
5.81616616781359 3.30497916618474 7.16537827360732
8.64606026370843 4.47334194044016 11.7876779812412
9.52938419695463 4.21836162460206 9.08169481699045
6.89451289305108 3.99085605625910 9.59686026026469
7.42374140147913 0.871420822842263 13.1898530359629
4.94307566144614 0.948240189524201 13.0620106985908
5.55087850013703 5.47899696934288 1.15390131851651
8.67104391869464 6.94349652181149 4.05912671936626
6.11426304738499 7.92983732542268 0.643671242461148
8.78836108246839 9.39969900910346 4.80977888871559
9.16710419910186 8.79503594389038 2.21681542371350
6.77796858647006 8.56837489770797 3.22475638327852
8.07383559060309 6.51260339689369 6.40945079525826
5.76347435824039 5.66173947831310 5.55202732779706
6.10857718036080 6.09298934556485 8.11136283106627
8.05696580166676 7.02043843246571 11.1796445508956
6.00790151293926 8.14682099705494 6.14251958252908
9.14952868965964 9.44040612889432 11.5632591731241
9.19932327336428 8.48840982523105 9.22502843719865
6.76899833765782 9.14082028610167 10.2708518832189
7.70620742885306 6.00807627142905 13.7314407861199
5.38950101001850 6.49564076074651 12.6215900244959
6.95429180034464 8.00852959109614 8.20926122662980
5.05395472499693 8.32514406756786 6.11312355324105
8.61472971234506 2.44360010823263 0.917461147157055
9.17886964469068 3.66591175065957 5.01708148125951
3.42104998360294 1.31658322970847 9.04143933459270
3.60525054737570 7.98576319831802 11.1152441798966
1.74699991732988 1.25794558979613 2.76775729122507
2.50896205032380 0.754633517332872 13.9048124603493
6.32343996772374 3.57577544746994 11.9950981582415
8.89480323026238 3.92127662816447 8.40436877741535
==================================================
Total energy (eV)
--------------------------------------------------
-777.140894993816
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.63027391155864 -0.334480930241448 -2.82897583295652
-0.137244123545469 1.17372167093900 1.33202431082306
-0.304347910718577 1.60171688345409 -2.17303830458342
-0.449748787029500 -0.621796313768209 0.368601549432998
-2.72533299246957 0.949549299700590 0.530781475479648
3.16241415593285 -2.24811699444025 0.925076226420095
1.40422095597870 2.32786866341606 3.03194821191858
-2.26183902852433 1.16203047531823 0.109007834511876
-2.48734342432730 3.56556442024789 0.623334227512020
2.04794870877945 -1.81174043928844 3.24601460673711
0.691881487926624 3.756540535264806E-002 -0.343840494375374
2.63145492897802 0.907451029072884 -0.259927619221316
0.267108932998284 0.122828362925687 1.21386421452647
0.139480166909786 -3.76519203166356 1.94623490362881
0.698083170842751 0.824948350296318 1.03002799340051
3.12805988379048 2.56037700797773 -0.725434687375610
0.977984926173549 -0.729982236770678 0.563828782815582
-1.34973501598351 -0.975428743685561 2.11317193440263
2.53954699365469 0.349452527820231 -0.460005724878182
-1.61714520674840 -0.132585291276009 -1.68216088436341
0.974158800948262 0.373701452913235 3.30525272243515
8.135442532521427E-002 -0.544907414779163 -1.10040384420518
0.187404645468083 1.18755106652187 -0.401265243867857
1.69651181427339 -0.934094385588613 3.858074040433621E-002
-1.07142326213380 1.21772641602305 0.589504795758528
0.226001881226714 0.130424323477369 -1.74364815727863
-0.572474016041721 -2.97084416687881 2.07652555369976
-1.93916510236216 -1.44723126574838 1.44057967758729
0.773068062337489 0.304267359228444 0.943375896885640
-3.20353424165348 -1.31370766975185 7.934754936371995E-002
0.275957977939252 0.396619369483686 -6.661741092934399E-002
-1.05871694926486 1.53461261483895 -1.23411824931261
1.09197060549229 2.34969880217981 0.415033297351721
-0.420766060447495 -6.138891782826519E-003 1.45248491620424
-2.451190848964532E-002 0.908820398542748 1.88406596660288
-0.702412279127431 -0.541265235801279 -0.785470697111701
0.580321936245005 0.701152134111332 -0.889037717868027
0.387736376733537 0.157219422057716 0.384148934913372
1.88123404115674 -1.13589551723790 -1.94783841795059
0.384126640797963 0.197138554545224 -0.843231410920860
2.51539470097232 -0.164432823816840 -0.187738602159499
-0.858334640712027 1.46758081423277 -0.452079596186371
-9.573026115857833E-002 -3.37947124612486 -2.25349421735142
1.11267015634285 1.09687261280766 -0.633765297621857
0.514197000300648 -0.375401410475176 -0.946053277321821
0.145114761438459 -0.779780238412737 -0.270204019969319
-1.16240534360647 0.547635310506391 0.689346113525879
3.99972783958648 0.799180746498527 2.24105030868465
-0.124789567452317 -0.627927502085177 0.650222537656095
-0.689816217099291 1.90652816015414 -1.58399511958204
0.111420464023306 -1.60988736249811 3.089647026552688E-003
-0.140513639767751 -0.653686354600600 -0.594725201101036
-1.45281225465308 -0.130433138824896 0.289691090160353
0.134356643890473 -0.594856516083360 -0.334248471761000
0.542697070284810 -0.539973585490668 0.101403673162117
-0.907010426261323 0.279809609899549 0.175089380199836
0.128648792866531 0.316951591631893 -1.08023690398815
-0.152757902908955 1.86639060440517 -2.05470632771360
5.485984658888612E-002 -3.665414344862032E-002 -1.05028935633817
0.201122386000241 -0.719586739863169 2.11462363329402
2.62907550056382 -0.476894635696671 -0.653437536072247
-4.08823737960988 -1.02367646661901 -1.23946475301152
2.15793088065998 -0.147216971997801 -0.377203033993351
3.59351928823700 0.182392917920683 1.67648956600165
0.122647402670371 2.43069900342887 0.355720946277419
-2.982067110119054E-002 1.11670317518923 -1.45116889137863
-0.658998129831431 1.67491473735683 1.46201929898071
-0.156246076428557 1.55301276158458 -0.506181993101465
0.177116294033756 -4.216245510313876E-002 0.632467107821558
-0.475786351308045 -1.19945714627568 0.243554270230219
2.73291565654624 0.420511285644309 -2.53002408630529
-2.66703531714501 -0.555822501302549 -1.76463827821148
-1.07656107667069 -0.101963597872235 0.554555518124105
-0.578875332251534 0.301467772412065 -0.545971647970299
0.160501333391506 0.605248069062899 1.51114321682435
-0.463105173103736 0.961731818937671 -0.297993805744585
-0.356789628838277 -0.476157406208636 -4.017262136558977E-002
0.736355301944488 -0.106293689465027 -0.369265013054759
1.28071005551763 -0.287636456281422 -0.289546475826907
-4.15601508918959 0.259384144202260 -3.06152849416697
-0.945233267972263 -2.01040700614840 1.18934515682832
0.790698697575489 -1.49824716508733 -0.114827219082943
0.264359666444960 0.758653613998253 0.333509216702332
0.304830371650538 1.00976018080300 0.191193531864454
0.224496093251054 -8.277276829130267E-002 -0.985769140545116
0.214898586433620 0.143218374146899 -0.602182840114185
-0.485697790814766 0.660274401722061 1.88664477868478
-3.39504224513784 -0.233900205637946 -1.76640419478933
-0.388046570846507 -2.69041679895237 -0.546702012373335
3.841531619769774E-002 -1.12632341377425 0.588786150429397
-7.970391771392739E-002 0.427854940368853 0.173805724393256
-1.05709515547824 0.554371800149620 0.825154011729950
-0.974035370332864 -1.33778554815704 0.378166842837980
0.804713319489502 -0.538365387186056 0.517933950841919
2.67090473009386 -0.264609772182168 -1.82150009590245
-1.11120704761298 -0.302244347349009 -1.05028767574091
-0.571747707242721 0.807669107960689 0.262262662306213
-0.200935987381898 8.612775831866226E-002 -0.146757091283973
0.320135094633107 -1.549247352555919E-002 0.748239872028605
0.710862349453823 -0.539720527213765 9.187597206375327E-002
-0.723946168662458 -9.594006804051639E-002 -0.678057064120893
-0.179838317264149 5.255161136220301E-002 -0.308814300632041
-0.941371605316771 -2.22233859366245 -1.25856040716362
0.209883352769890 -1.14746569687600 1.18941011340084
-0.423431729555792 0.270579041986254 0.300958142801538
-9.965903813755396E-002 8.392846538016610E-002 0.292333162035650
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-3.62076454222772 -16.3195308074359 2.34972089449764
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
15.1957027773610 -12.6350207162687 -6.75138667241416
**************************************************
Configuration num. 193
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.125793800426486
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.92476324404307 -5.786893524908537E-003 -7.274395710732653E-002
-3.288184076898101E-013 9.82621865384834 0.112846716740281
-5.062575400470601E-014 1.062353780778819E-013 13.9307380752685
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.56886947184780 1.80518067642813 13.2651744804959
3.41713328140530 0.719438313104391 5.25823373081451
1.48278998215443 3.92512279792074 1.66053276432681
3.90356709654142 3.21241630914156 3.58794339278963
0.900605669821658 1.58975690805012 6.85564534033958
3.99837650427066 1.23248167693649 11.6866030859962
1.20399131642918 4.10991909588826 8.79115453020017
3.69238721808251 3.71907130969679 10.4692711551025
1.29117081686646 6.61431924864881 13.9573930026799
4.08399441399577 5.71097956492091 5.11845784344601
0.831413455833355 8.90365791313951 2.02706204943975
3.41185966231711 8.07614808024186 3.51778642935082
1.60715428734245 6.42129496349009 6.73623240391948
3.78952618083901 6.08620330843326 12.1728914001979
0.458479696019183 8.84563848277721 8.38206784693590
3.22762664481635 9.69359931870973 9.51897737677900
6.14787649373349 1.42159318817227 -1.067553423105236E-002
8.55636018996272 1.18361583422647 4.80863429583619
6.10415017258096 4.03423204492404 1.69695843746327
8.63360977025827 3.02209939133689 2.29249879230850
6.15043694244409 1.73812969820996 6.72691793710806
8.75017853707552 1.03962199432978 12.1202778089480
5.86067606636872 4.44323399588540 8.49603042848968
7.43724462734721 3.54003209438533 11.1084066518019
6.16818409156968 6.39531387300500 13.9123120678068
9.04099502104468 5.82522268862643 5.19665422491308
5.82595241557894 8.79943237471612 1.88788098121424
8.36869692169287 8.39822839628644 3.58490414176997
6.49434746306305 6.64285258645242 6.62105796543902
8.62981614967170 5.93073630313344 12.3401647449791
6.08877879248357 9.21260704291247 8.77855514746042
8.25251823648636 8.43949945431009 10.5606433196216
1.20162639367911 0.736595182899898 1.99600516009718
3.37117805188685 1.67497197202636 3.95066924485120
1.64501934164496 3.23976645356579 0.176632446613289
3.71529750989983 4.03540488439858 4.96175213183391
5.29084401222451 3.32390246706094 2.91510304103417
2.79375430569262 3.72350465092154 2.52464738024635
2.33847666756224 0.927928291358583 6.41821008485913
9.81185128772354 1.99144024871157 5.46946394245434
0.113803915752028 0.474133440680825 7.74233239385353
4.69441208388807 2.41802823987725 10.7748771231592
1.24479681831962 3.02803290060512 7.50057852462979
3.65678037858650 4.50187592283029 11.9372392207015
4.40890598351859 4.49917273951907 9.22368934572020
2.15590708456119 3.48226887761186 9.99245888928994
2.52009062781931 1.96714832751008 11.8987673115671
3.216459356514281E-002 1.56022751882255 12.9612472115112
1.15593983226743 5.42070986817650 1.09348564756173
3.82569402901420 6.49413449132540 3.54012390075531
1.08685528638674 8.09164236810456 0.551790882409909
3.31138673888827 8.91435528421817 5.01383851750210
4.30870599527133 8.60223919658591 2.30078239011056
1.75578810433565 8.23244054567032 3.20933639893967
3.07543880585704 6.52070480639027 6.09563123353093
0.716128201723199 5.77098947724197 5.54154445004130
1.70339466462106 5.48920068344713 8.10040632080789
3.46316353894900 6.94449485665920 10.7268953347750
0.963800969440084 7.79407308969820 7.30587719285432
3.74686552482501 9.57767836312548 11.1404925335204
4.46912343780383 8.83410348535845 8.73653375263351
1.69585052006474 8.99551389639960 9.41490075676584
2.83104270500479 6.52261215468718 13.3517324144619
0.288246398589187 6.52736237560846 12.7078710103133
5.88307139719454 0.585413101368839 1.34441932426051
8.39907309917258 1.77451179535829 3.29559662595689
6.14526648254913 3.10370391352969 0.267787201438274
8.48374992529992 4.32415368272072 5.20661616478109
0.256016223039791 3.45301757869271 2.71036877197168
7.61299717778529 4.25742108303325 2.31942050160566
7.29300629005556 1.59374428127992 5.63287900651350
4.70769806534000 1.10860420844920 6.22446126462381
6.49599413950377 0.806865157324180 8.02725952019318
8.15023891057183 2.07802195295105 11.0046039492150
5.94120808636787 3.40197073317562 7.23430379571334
8.64539956324445 4.44300839756071 11.6691565527306
9.53878435104905 4.27979007983939 9.11698189174041
7.04517813585874 4.04240114837347 9.52914682113344
7.39845647369137 0.867713850209830 13.0748418011475
4.80863726383721 0.933754920410545 13.0905436664354
5.36700835150280 5.37189807772835 1.03599108760873
8.76101784589557 6.89610519668047 4.00853233898971
6.14922581840296 7.89010538282932 0.641169020596641
8.75305059227820 9.42845397102247 4.81557758511517
9.10367702256663 8.78907964345300 2.11400660605779
6.79612865143919 8.59465433553875 3.17377544939342
8.12782632779411 6.59398271235266 6.33580020076728
5.60539649004616 5.64151185459547 5.51045920023868
6.09113581949053 5.92329456637829 8.02788365879405
7.98701088067596 6.91261254643725 11.1803248304281
6.01467983071267 8.13846714759387 6.16168691571297
9.04533023955403 9.42183652228299 11.6808140593348
9.12409543609629 8.36090409947871 9.16170183667898
6.85688353764984 9.16541306389811 10.2059350233999
7.80131934832236 5.97421628975994 13.7078835950919
5.32770838413694 6.39546519858723 12.5194896085333
6.70607922884750 7.93820834607827 8.29828219261542
5.19657865553224 8.66275130386792 6.27484961078124
8.64810706934392 2.49575409517019 0.942969719110186
9.06020669508070 3.50255325562563 5.20112737571621
3.00268005129942 1.10953182071453 8.77539613223497
3.86468923661163 7.93459458564110 10.8067095167297
2.00177720250665 0.826484294251604 2.54402858444906
2.14415497778461 0.657086621230795 0.110817196330911
6.42292001663688 3.61617479548627 12.1447002358035
8.66275338212029 4.32315439934486 8.65721160081457
==================================================
Total energy (eV)
--------------------------------------------------
-777.173680050426
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.33044124083247 0.537902133645420 1.24211552617370
1.21455854425442 -0.689488180479271 1.08457963456776
-1.55084738059325 7.506386433086067E-002 -0.721213112981776
-4.01209400996348 -0.389503423981142 0.752414506540249
-9.212572592400442E-002 1.12422789633999 -0.970624503407508
5.857573757733074E-002 0.472894454187691 2.33083389807966
-1.60812014351354 -0.688600640998533 -1.35367456397387
0.170196665411218 0.703080721004075 0.766577535161515
1.65084689516974 -0.927495354007936 -1.17954606623201
-1.65127762479527 -1.14481986293512 -2.55457787964947
-6.691036172434471E-002 4.431247472192263E-002 -1.30462871736166
-2.48614121664240 -0.249764488871099 0.882109784027506
-0.468511685998961 -0.902995615653698 1.89395286673368
-0.906358667725619 1.61070679850387 -2.56620424727226
0.909371744621743 -0.912604416521930 1.78321760211281
-1.20825518528436 -3.16305483896943 -0.248727305136406
-0.591461774720368 0.409691189147706 -0.252421840297004
1.03151719971378 0.798302936036567 -1.88732574913346
-0.283653462070871 -0.138897285032229 -2.11201757794874
2.37804736642158 -1.26732355205817 -0.188143707645538
-1.85670694542837 1.86429565906066 1.53395044856062
-4.99688488391011 0.152713964533334 -1.09165366419988
-0.378347968851975 -2.12680391141327 0.605144222351201
0.438317358128626 -0.323766944285539 -1.83141046420071
0.302060806903529 -2.886497035246093E-002 0.409017632279744
-0.639165734462084 0.549341167457534 0.627800214097060
1.11833869855933 2.64300768225558 7.909268673965482E-002
-8.943651310572141E-002 0.355972670368802 -1.37514083501073
-0.118015654172859 -0.529561414572278 -1.55430703967939
2.86097551544146 0.894811164200367 -1.64984640085676
0.452927818244618 -2.17993255506477 -0.184671553688327
1.19549943008170 -0.401101131352243 0.788958645465615
-0.657632700318435 -1.76450362675671 0.106151817528983
0.425002394403596 -0.289875050274736 -0.290184858439321
-7.183545694214775E-002 -1.54840100372357 -1.129051052127820E-002
0.224024835539480 2.19807089263956 0.283386766628674
2.26701850857423 0.118867139055888 -1.11376846710816
0.822649064548152 0.181874992863636 -3.087148038098294E-002
-2.24670475562724 0.277975237966513 -0.145979887934446
1.31786836343034 -0.890535833294683 1.12360292267037
-0.431450571574523 1.86072147388650 -1.21854383173260
-0.537650035781930 -0.878014733399888 -0.628428230075134
-8.775045585547665E-002 -0.410820906014068 0.777586607438410
2.222939998010977E-003 -0.783762143892339 -1.62339654779856
-0.115572415186918 -0.523903635960437 0.422063952223146
-1.11790216780778 0.948448577963324 -1.33247817259587
-0.146617190588605 -1.01793734265693 1.03747383958396
1.81233254245806 1.14463510049469 1.26133417984974
-0.302001198710487 0.501689410792424 1.33000604769248
0.378750772155004 -0.868429485147663 3.16523757637037
-0.121238745293071 2.67885144825614 2.81658119927519
1.63001217970878 0.969572692850691 -1.50926691476119
-1.51628634178775 0.590127217659847 0.669894935256069
0.645251428615197 -0.245243033441097 -0.690180081393791
0.997099830317366 -0.243655281011881 0.205931817821520
-0.156120386891673 0.368471544157487 0.348164681556692
0.365761826772170 0.295524259832799 -0.445171275135071
1.36150695877149 1.20376587022042 1.69773445674516
9.164100261672889E-002 -0.344107254178762 -1.74079090414833
-0.306722298430021 1.17545560018513 -1.64674396884491
-0.459886587461887 1.50725161222499 0.608488421767137
2.60015246299734 0.735146348090157 0.802162052576763
-0.994596291434019 0.459005126772593 1.27025944631523
-2.74765766330943 -1.62793546906683 -0.970532924803575
0.752574354829908 -0.720653820151317 0.972505298847828
-0.823018538570299 -0.208320320500503 0.591759022569096
3.272044962753479E-002 -1.64004570828126 1.68486899680880
-7.060761534807935E-003 -0.933295807053869 -0.608091409146628
0.808372178433128 1.07320237933905 -1.16019706601671
-1.50641695540652 0.779132142382391 -0.151790158420802
-1.67209053188258 0.484171404196440 0.900449621708959
1.07626047306343 0.111558905156175 -1.01251243490132
3.421095959969487E-002 0.674579396864044 -0.362243333657184
0.247702097232413 -0.364151344585821 -0.495764022149828
0.278833981444648 -2.80751636545191 -0.747187685882528
0.760589879654394 1.51440604761309 1.13984336922902
1.37315984249435 -0.168086204319301 0.120761144975505
-2.132836312701108E-002 -0.572764272878543 1.66809498012912
0.676865593819454 0.327947632641287 0.628587452731345
-0.617508695811419 0.934059521656754 -1.47375584221030
1.61055006926627 -7.799844542647592E-002 0.671167652542303
0.120508624525589 -0.216008463055019 -1.22090988517022
0.571549356323808 -1.16931651821664 -1.17727352863904
0.196982297036936 -1.18642518510793 -0.352770982977804
0.984788338185567 -0.381973050481522 1.72369453906693
-1.827178141712095E-002 -0.433819893222628 0.381019635821692
-1.36568211902313 -0.222669915154572 1.09499953860451
2.05976881518937 1.39640971927969 1.07223249099190
0.619352265159925 2.00573220991248 -1.10808666748642
0.423839294843452 1.41871166259923 -0.136309031600758
7.158178104806519E-002 0.304508410142852 -0.305533012878570
-0.127459398439344 -2.53704673408440 -1.94880394828184
-1.05264178160709 -0.657614680724923 1.00057791862817
-0.712721318167596 0.452902720429828 1.22314970968932
-2.50750180711504 0.385496772402338 0.946822228324178
1.78498255062934 0.337247142566645 0.961427226246502
-2.580228909457053E-002 0.949821976468309 -6.078914020008066E-002
7.417484533371854E-002 -0.711387303688406 2.905511579213324E-002
-0.193960865223298 -0.236424100277220 -0.400111907441643
1.160177779265036E-002 1.02195685402187 0.181874389419528
0.344576041722414 1.42256489302211 -3.942951956507478E-002
-0.995333404395855 -3.20105931991629 0.307543304839665
0.191952852062173 0.406229705605879 6.189689408601318E-002
-4.582016202187498E-002 0.560451795561112 -0.906638543978070
-0.501583170162254 8.259295341032016E-002 -0.393957006720342
1.03760382613458 -0.158894430018026 0.403989097122939
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-18.0676674297689 -31.4072769528797 -27.8238015724873
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
9.48458161859496 -0.514570660920433 -4.09506358074956
**************************************************
Configuration num. 194
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.125793800426486
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.93299862370197 -2.198783968823723E-002 -7.435602051530898E-002
-4.290148640377301E-013 9.83621384929550 8.425925488018961E-002
-4.783342673924328E-014 1.100196502463034E-013 13.9353922139652
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.65080480545056 1.78411411133848 13.1623918833800
3.44571317450001 0.658730105841691 5.31395575981695
1.49944226066487 3.96875427755106 1.63686564414493
3.83913159766743 3.24924835821289 3.56603139379935
0.812838157820700 1.64265279085637 6.85077423245225
4.04251983263700 1.19936435196636 11.6922411607451
1.26571360578075 4.10333529413877 8.77256288658262
3.63656959071364 3.73221462105013 10.4199553256068
1.33373636848737 6.62235150480419 13.8926696102637
4.07338179978218 5.61515341600211 5.04838557189136
0.812192741473523 8.95030846300922 1.93107027021140
3.32898373733220 8.05550939867691 3.55097800934398
1.69074441586304 6.41605002171317 6.73104060984919
3.71020659031835 6.15342527449316 12.1026201623865
0.421816567637870 8.88441562040770 8.41214015604248
3.21783320936311 9.63945120444273 9.52508170188413
6.13875111418751 1.38272429595829 13.8983117652011
8.60077263050493 1.26176364375558 4.81126871329536
6.15077063544179 4.04890090929026 1.58303051396231
8.67901844383719 2.97726317859532 2.21702491579827
6.06615998826983 1.75251030718172 6.83157328543499
8.62875063363900 0.986355948695994 12.0616066341591
5.90004966187751 4.40392535991493 8.48495740835931
7.50677356094149 3.54781126996775 11.0043087311490
6.19899754507689 6.39288021807839 13.9081694962260
9.06917729464217 5.96047843264415 5.22316084168239
5.81673578216592 8.79073818391294 1.92628756765548
8.38106254603871 8.35264424140103 3.63530674066250
6.55375773888785 6.62616929709693 6.52830166826562
8.74859203404107 6.00822368312510 12.2492708048826
6.10722156081829 9.14073878097011 8.82746879139715
8.24739639775678 8.35128022578791 10.4313018246166
1.14877437465498 0.708155410129615 1.85547499668618
3.33094813300630 1.70920716362290 3.99141230945926
1.61888961598432 3.16979131527524 0.155081481647687
3.74301203678142 4.02058653803329 5.04223591139862
5.30839700570698 3.30510108465110 2.86603980775674
2.88445365390584 3.76959232958919 2.43923310853120
2.24364208540565 0.877004349583204 6.42297975301245
9.83169386111739 1.91187224045740 5.55438919467010
1.843359253527642E-002 0.515899689370325 7.74162747819390
4.66436675196137 2.38376005351857 10.7115076444962
1.15785962002646 2.86575062509704 7.75097609848827
3.59097167205452 4.52959336538834 11.8450522365987
4.31691348128590 4.41543516041669 9.09625654544659
2.11804618226275 3.48506641070372 9.99274410331094
2.49912513556054 1.78376250367255 11.8210796705950
1.825364061829901E-002 1.59887668384252 12.9680566082931
1.20943967781639 5.44296795231311 1.12150222555349
3.88260405146946 6.43691785384245 3.68880215560447
0.932631730946623 8.16069809748030 0.557828782417565
3.27049161439331 8.99371675145548 4.87094050872949
4.22408922778948 8.68157717326403 2.32648416137397
1.76144645930513 8.18598970235610 3.03210825800394
3.14813714926666 6.58292265300966 6.09473070300238
0.644841741216842 5.66443553351195 5.71113839898280
1.87262790511368 5.44905017363288 8.07329615678632
3.55861869754783 6.84440875580523 10.7310932452460
0.812074858514036 7.84147156266062 7.12381209704909
3.78608440174810 9.62550952031096 11.0126461856811
4.48419399372824 8.88892173470048 8.77053484363388
1.69998522348390 8.94094574980121 9.46803636616951
2.82084469850905 6.45538767709308 13.3707191593694
0.284861341951337 6.37484765112378 12.6792751844497
6.05466155483676 0.533166058219439 1.34548390050075
8.25525145512773 1.83977234807291 3.24496338385821
6.11547388239247 2.84739969800000 0.515529566299776
8.52380840693192 4.43758141967388 4.91172427371967
0.301968086363287 3.53929524938867 2.54336281818607
7.68347687397223 4.30267695353969 2.27387102791751
7.21810571794327 1.66048788505532 5.69586659351852
4.72106488874327 1.10758802668303 6.15776345975559
6.30922937016122 0.852224914226416 8.14097072531829
8.30680854335106 2.11370480403722 10.9283994946436
6.01639211613098 3.30043601734427 7.31390919507121
8.68457558663348 4.44678487616246 11.8051660945538
9.70832754226421 4.13982374423385 9.24790932684504
7.10764845658955 4.04910215748002 9.50118241605448
7.41962614696108 0.944226649958610 13.0828425737101
4.85784827777061 0.974177253314542 13.0036577753995
5.41732424509241 5.39936395000281 1.02701103300965
8.91539109652905 6.87630431918672 3.92474755196876
6.09605281636051 7.85330016493969 0.587394757759593
8.77169324381779 9.43824786127240 4.77330769106358
9.22322581052268 8.65066093716831 2.30711607973014
6.78761624848061 8.42515176428442 3.11291246120083
8.16208991037959 6.67815154200467 6.34223492800777
5.68272626361978 5.58641127218927 5.52973380341370
6.03544982671307 6.04258172274172 7.97962718920074
7.95798811691805 6.96793097865686 11.1988369743536
6.04083870187539 8.10169748286987 6.14124045088087
8.94138086980259 9.28728428611647 11.6499126604101
9.16994106893000 8.12097894045719 9.16041732297667
6.86620176061397 9.18349117797700 10.2681193526718
7.70088259329265 5.96475691347023 13.6717998242041
5.40556968785977 6.40303058144763 12.4565226769659
6.92728567494467 8.22493742052423 8.10175979196757
5.12494102400108 8.30364729604898 6.51982023739498
8.58474290193480 2.11908576455768 0.966942958429321
9.32834963678411 3.83544553148323 5.05126333978858
3.24842146446069 1.26910667133568 9.06239664539686
4.13501731884636 7.54916561755898 10.5320586660084
1.84378758500410 1.14835634965556 2.30327169630261
2.18578492565469 0.686693692000980 13.9240427646945
6.20929324312428 3.90436980264740 11.6839071147030
9.00925474980925 4.25477068697300 8.52403661650498
==================================================
Total energy (eV)
--------------------------------------------------
-776.778189530694
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.01863198060683 1.00268569023022 2.54006724070486
-1.28260655095298 2.62233053626279 -0.256626582574071
1.22597070150050 -0.794113733542486 -3.47009248047989
1.20723428873227 -2.20510866677451 1.11735143156790
3.16438403112138 -2.84952442291305 1.66420255511456
-1.17033821261751 1.18652545684379 -1.68305596334320
0.503056159758747 -0.232602244478640 -0.283048791640213
1.82594918052119 -0.823219787182482 0.615299223717836
-1.63273461210380 0.555318608402068 2.49393551670605
2.08045318626102 0.700165095543698 2.42102454294378
0.189422263696605 -0.313707385965095 1.71109241907207
-0.881001302857824 -0.750361372914707 -2.04945693228902
-2.10664352776218 0.695791790312062 2.13152678301819
4.67444530170509 -2.46142372538987 1.90128849215399
1.63245093989640 -1.24794282831787 -1.34550678599126
-1.22926808119393 0.891436460728404 -1.61729624306491
-0.176312104841636 -2.02131920529097 1.59901478839410
-4.73016316528095 -0.658884413304725 -1.89058715719901
-0.106945885762941 -0.707408087096050 2.80372899463336
0.709365648706201 0.278607362366105 -1.72185662744442
0.336783282510258 -0.388179960614746 -0.806717002396859
2.68458716891009 0.321456319676110 0.304941538028212
-1.62420591826290 1.60192645184635 0.193040516498790
1.08634351570531 1.09268700085105 0.986303915602986
-1.54128824423360 0.417789894906889 -1.40745212024010
-0.832760704950499 -1.73153207037004 -0.943938422486399
-0.517098076936882 1.28283744870406 -2.85235098518283
-0.954185969995368 0.769412082384743 -1.91150963008479
-1.73817751258575 -1.98299359120967 -0.304739880410765
-4.45222841347606 -1.98704991021207 1.47146576586987
-7.264687837556949E-002 2.39471426435580 -0.753853952452709
0.350877024371191 1.23450066001179 3.59399042379435
-2.01727652365372 -1.01701687076546 -0.765338079999933
0.234514415432220 -0.392973103519032 0.332957642057273
0.765585709140825 -0.310971251131709 0.668538175401572
-0.602588594360084 0.528749039684630 -1.16679736620080
7.174000521195108E-002 0.997704735365097 -1.270539878128642E-002
-1.43760497956363 0.865388735920828 -0.880426052517440
-1.06428941175939 0.515767448535272 -0.549888528356202
-7.557932194185445E-002 1.49707910885095 -1.94113021551874
-0.253590975132680 -0.793195744546304 0.549454728837141
-1.03969936161570 0.181959156539236 1.165691375927331E-002
0.523261725651897 0.596635009579552 -1.15219930352933
-1.482245392758594E-002 0.380107766188753 -0.434210585535246
2.05369941426740 -8.700177283016097E-002 -3.462738411340921E-002
-0.387386647459054 0.518021785654832 -0.287715357004299
0.831303120308555 0.170133006824942 -0.337558361766365
-0.168771038159779 -1.03430121230340 -1.15415701094170
-0.216633756568689 2.82266399937248 -0.644442046964316
-0.916648880529627 2.12595802219217 -0.829572210045783
1.21199098521791 -2.11598472435575 -2.29529080336698
1.18890832225508 -0.463156454283899 0.371489013669560
0.446181687318832 -0.202232751797263 0.770019840973168
1.18775428533108 -0.671171745757272 0.522127492683532
0.804209733363548 -0.914059112887719 -0.393730219764912
1.78182256335230 0.451142111049341 0.523115727645840
-0.457732947824215 0.228569145764945 -0.384407608518305
-2.29132229036858 -3.656513722215462E-002 -2.07026570129574
1.29056212610073 -0.465993866844807 0.721116594250392
0.672275384025309 -0.414284416056761 1.85203824233084
-5.564227637403775E-002 -0.915958051760894 -0.450724196540403
1.03658128518167 0.589581925540968 -0.688443018908197
0.161089120028809 1.18297772279056 0.231402506940077
2.06415215132406 0.824316144361705 0.387755150583375
-0.266614466419834 -1.71801720139484 0.591485477306763
0.789226702900736 -1.59222928713231 3.87958011864789
0.111765431922364 2.11941313497763 -0.980211457736914
1.32714362505653 -0.793283618324434 0.532041647681934
-2.10557604359538 -0.997526536013149 1.42389796008614
-1.42518744641985 -0.706724411374674 -1.55258739161102
1.58174337000148 -0.672380159741714 -0.609280586419662
0.792051707220827 7.506235266948150E-002 8.015178173539944E-002
0.327083841058258 -1.07276385685465 0.741936076783878
-1.13260394920553 -0.307622136719090 -0.472144164718988
-0.474292241755201 8.959984813092671E-002 -0.409746376289448
-0.705039891996935 5.377236306602354E-002 -0.897742029428114
-2.39665820343266 1.29196162547771 -0.880313828722112
-7.667213240836829E-002 0.324637986158863 -0.440917182727827
-0.213839347247705 -0.107203001971578 0.157665343260619
6.159537206100518E-002 -6.621055518444426E-004 0.773807846401365
0.749251298093547 -1.06827764016168 0.461767468102451
-0.220800182901123 -0.309923762380814 0.264696745372654
-0.257816195582047 1.82427043898849 1.48819752838728
-0.289279415595874 1.33496330227027 0.651616576400478
5.484726783328935E-002 1.17983173889323 -0.953571702256793
1.70246489722688 -0.525741732232735 2.17801805647655
-0.700809222574800 -0.169918302516388 0.979245430357095
-0.496941197873108 0.900987906012858 -0.399626512593426
0.754751910470942 -1.75284628665953 0.594029884111036
0.534474811396639 -0.675502441670379 -0.324698326786813
-1.93590908016227 1.45792050602648 0.285520458226176
0.218580344990966 0.409364700882630 -1.17904628389646
0.215154749961912 0.291197287712597 -0.813913498709775
-1.05695268312283 -0.238061527660949 -0.273014329944871
2.78002572618844 -2.456269065444363E-002 -1.64225939794609
-2.14082224273949 -0.254784185126849 0.523939828962680
0.135141193669026 -0.327208433602146 -4.376349289267657E-002
1.22008162804215 -0.268789101800011 -0.799666080517527
0.248579008997251 1.13408849336268 0.453871245564479
-1.36913480140936 0.799056183615597 -0.193754712407526
-0.458421487432550 -0.914458843431525 -0.330340177234430
1.37205935175270 1.59670973393266 -0.505562632786186
1.59293359499515 0.448082521353150 1.09189809250956
0.506835427232050 -0.472487492207843 4.347684158632885E-002
0.747226698188120 -0.779434036676298 0.295778073727526
0.963506197160913 -0.160112628042067 1.49970797946428
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-20.7763095350779 -28.4827149794325 8.76974183997006
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.2178931617268 -7.23863161473910 6.95014904638475
**************************************************
Configuration num. 195
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.124672713271985
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.92544503338310 -2.301812197441793E-002 -6.505347522260409E-002
-4.276091540139632E-013 9.85203250038770 6.751842838075089E-002
-4.777774876823725E-014 1.108084377602662E-013 13.9519945105046
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.56432006679585 1.81151008795036 13.2434949350982
3.35100300760208 0.803542113233673 5.27785111491008
1.56950652523855 4.06857357597440 1.47976232267537
3.81815438486063 3.17993771902692 3.53644984552462
0.831596217018518 1.52780717214776 6.84580676612787
3.94321133066418 1.22706744473189 11.6323961574618
1.29145810864334 4.09141662246535 8.80558471583191
3.71761953619205 3.68927893732014 10.4166761519183
1.33834358425616 6.69928860410573 13.9193662526694
4.10037804755667 5.68456322968243 5.08678299271857
0.734139237737305 8.88005985432075 1.89896856497385
3.20594259301709 8.08334908984335 3.53465582978892
1.65198657956337 6.48408546133008 6.81594540183640
3.88077938705145 6.23625372002895 12.0267159336895
0.420655019158264 8.87574104675381 8.45163450359095
3.16178581280535 9.57725411701640 9.57806594428114
6.12903071821906 1.28614156014485 4.768129414166315E-002
8.39957050427934 1.25757954595718 4.88287967907598
6.17954308502520 4.02793849798047 1.66090050652208
8.70419409414306 2.84243609350069 2.15570925417825
6.02811157349857 1.65764762366437 6.87933593612661
8.66425981503430 0.973302932535917 12.0412256290168
5.82418453448331 4.47884025555164 8.43674746009033
7.51095508581715 3.54780665577202 10.9808587519349
6.09660434139314 6.40041308103946 13.8828530261434
9.08421950258761 5.93922623942203 5.28879005323969
5.75290261209789 8.83140814062018 1.96825100581932
8.35933281608559 8.32203908819110 3.69207534710127
6.53126801397004 6.50596193930054 6.50539460445348
8.69187117251516 5.96552399628996 12.3488629892556
6.11145081178124 9.21378858893865 8.76491619699084
8.27395555933228 8.40544628467290 10.5767568873759
1.08826701332993 0.605360721612984 1.76309415124917
3.14897356889506 1.74717353433697 3.90162778961762
1.58070071926005 3.10136526691361 0.237323615985880
3.76841949581167 4.04683266539095 5.00629545002303
5.30832657200868 3.40390678780990 2.84571919086276
2.89056141675216 3.79798764515441 2.32065108480312
2.20412682477605 0.844103167344370 6.47532680049315
9.82739928039064 1.98383424828694 5.51260799960501
9.80918241050632 0.510731890556756 7.76032701679240
4.60065511791973 2.37685582411458 10.6616435847392
1.15727191870054 2.93996943069912 7.72545856221133
3.57620376258926 4.58731972235655 11.7087641465988
4.45349157530093 4.38340782109877 9.13881052624101
2.10558175890012 3.63741360253317 10.0205117194602
2.46175279966596 1.82967381239692 11.8711007192818
5.049594188278814E-002 1.49141301002984 12.9014359512911
1.19409062300406 5.58630400033053 1.18072312941644
3.91221685950545 6.66057579045903 3.70565454142004
1.02461486285007 8.20249629322165 0.389469293395743
3.38915617986664 9.04854099892094 4.88043424822794
4.17726141974729 8.80387342201912 2.43402207518226
1.77445035994074 7.97325649316754 2.95109248798854
3.26466012344063 6.52353500881459 6.25109193668492
0.707033497334209 5.58644458875595 5.87852250607016
1.91270017817417 5.45124363553795 8.09606197034774
3.46589456176058 6.87471591172969 10.5339541739832
0.898743680540737 7.87140421901821 7.15211576821305
3.87163367275016 9.63204009390564 11.0668926303846
4.42437131799717 8.80636982014699 8.76451253711917
1.72121352943794 8.95258603312141 9.46173996793766
2.89773164961716 6.59852362492615 13.3033494375573
0.344705228651079 6.43117596136497 12.6400147548946
6.01928928661088 0.522492062333011 1.49828070557108
8.19276812519577 1.81957956613798 3.39282240779068
6.28280246373506 2.91700974344930 0.480689814757835
8.67371422996987 4.45261672895222 4.81689736889922
0.288980746232848 3.46855270770491 2.44847976263730
7.79748467451591 4.18123064473254 2.03938025689996
7.13456301183277 1.61577190063589 5.75227681217188
4.76732871365822 1.07009835008555 6.05713436830997
6.20236359558228 0.939956492941417 8.30430595474530
8.35856682418246 2.13288102310983 10.8704514520778
5.99942734594242 3.26522619225849 7.37745919112893
8.54677240196205 4.44110413981509 11.8657146142141
9.71017352878355 4.27878129519669 9.29378977238405
7.04763717191492 4.12802287844046 9.51876670369551
7.45445292057012 0.925921320032260 13.1130648027296
4.88097168056573 0.958276901951874 12.9750816947759
5.53582585743529 5.40922656979199 1.08559668964548
8.97098241671722 6.88522754872138 4.00146906086696
6.04667747116236 7.86008399940011 0.696681583547721
8.66500153511904 9.48810974834463 4.86226277221178
9.21329278152801 8.73448811941844 2.42747921576410
6.82800623430086 8.37087768693749 3.13533134733650
8.14814081059444 6.71276511231729 6.55920825855815
5.65896017711368 5.62528643710717 5.49804276285280
6.08494114271590 6.01042986929725 7.97636209624545
7.98923324888171 6.96702330275034 11.2513519675767
6.08539086107140 8.10344592631587 6.14049825501761
9.05131447097398 9.32175343523846 11.5552797381825
9.13456119632657 8.09719835212121 9.19019969340608
6.80230497229207 9.23530506486870 10.3339709239186
7.79515837768679 6.04469431890360 13.7277866693242
5.40690321138990 6.37327208225079 12.4603217267110
6.93092954531814 8.36252676343918 8.07338119506047
5.18300046388015 8.50411547005551 5.75904295380230
8.54266608627820 2.16686155142896 0.853180827672318
9.45946665804927 4.16902777264251 4.39817112876989
3.00352422472678 1.05793493230381 8.85436577475314
4.19699281299617 7.53628401275038 10.2041592321913
1.65267087397812 1.14133760948215 2.30448168089767
2.26973567186111 0.677458590316015 13.7459268102951
6.40805530200472 3.26485749722074 11.9023490318726
8.96190091583041 3.83439989738535 8.95531189492930
==================================================
Total energy (eV)
--------------------------------------------------
-776.312619031971
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.513996651792290 -1.26109997746785 -0.205009265249767
0.536667340984339 -1.59518072757707 0.648770416200688
-2.61343188619135 -1.49189334841286 2.14851328867742
0.244293986043579 2.69142968383203 -0.457209500912244
-2.43728239902089 3.42239302558965 2.12872168728874
1.50703897255654 0.982356495084164 2.48290448292258
-2.03279493813979 1.78074829682503 -2.41381869125627
-1.96056148853643 1.37271321166809 -1.38437636378711
1.25408458034435 -1.28021761578803 -1.93558441337054
-0.661501188423966 0.776549135554504 -1.658437334842200E-002
2.73553501747118 -0.865112163169534 -2.735760495555329E-002
2.79869392240406 1.62233604513839 0.143180419664400
2.51554022674474 -2.02292412104772 2.11911215552981
-3.51913304782267 -2.14737778090770 -1.58092299510436
-0.244070077957286 -0.590080936475800 -0.776588602242118
2.46854412900996 0.716727011712808 -1.46045329872292
0.234287380650529 1.75249968582553 -0.509456721122039
2.56486696789242 0.125624606188705 -0.276529507227653
1.71228481537277 -0.398746296614699 -0.967775232000607
0.467662422329335 -0.710655275306074 0.146523341699901
-0.527240529765271 2.96764773456667 0.827940658548504
4.509976088441366E-002 1.31490843087570 -0.471060398457486
2.99652909836815 -1.33460985149548 0.380168564708446
0.246156217376151 -0.704138475016503 0.220412880465797
4.00367858625350 1.12960448688221 2.50136878125730
0.209423934133436 -6.440244680470181E-002 2.40686059747312
8.553013461495840E-003 -1.08669566430275 0.387180010865905
-1.29538058365342 2.24220427991527 0.554894127578470
-1.19048616746786 3.77433021426843 0.164908236288447
-0.186134753930763 0.508988565752490 0.215767374812246
-2.01768075448323 0.618096849314074 2.99072850877246
-2.49207853314506 -1.28643911680635 -2.16578085158300
-0.805609270558243 -0.664696626295780 -0.416346529494209
0.436780504013160 -1.08176520701999 1.19283819870165
0.534973529391521 0.329997554060461 -1.46702738244283
-0.501267138600440 0.334869144505908 -2.17723632024400
-1.38915062503427 -0.798898633732288 2.02399234272542
0.933504236290664 7.121303121157202E-002 1.21985698527771
1.64993206912363 -0.409324652914168 -1.84176203799527
-0.879521939925716 -1.43711297934817 -0.214907604138787
1.65076761751916 -1.48092982470757 -8.114830768950164E-002
0.113290115498622 -1.50066867121849 0.189061496023842
-4.592062341476421E-002 -3.26676155230376 -2.75770050621998
1.25724730603617 2.33105269197816 2.20311881688070
-2.33516069144169 0.143269315257658 1.17189714033122
3.04152172313075 -1.29560134630830 1.98274869459977
-0.117726340066826 0.795875508305657 -0.182013053366348
-0.674675395069339 -7.639006941355081E-002 -0.207699306511977
0.218962911036536 1.47679270879984 -0.874103186370453
0.281088543625550 -2.76225159964101 1.86119696076827
-0.711949560840651 1.48136154947513 2.27994440236009
-0.361202690538249 0.880466617561207 7.531255880562206E-003
0.913648429404331 0.193209561393369 -0.488040175415166
-3.25584625457836 1.02536623133146 -1.36340964036439
-1.40815861285021 -0.309161069344459 -0.574037175227360
-1.37003214203044 1.22786721556382 -1.54236416395259
-0.701602153250218 0.518195929679591 0.243863024125230
2.32871709331385 1.37323120916044 1.04216286206820
-5.594719481660656E-002 1.35794990351146 1.03233059818314
-1.00950577293915 -0.971992552273066 -0.812904747642455
1.13776498812268 0.209559367628262 0.161251453460003
-1.78267675730309 -0.783378025632210 -0.366260475185504
-0.362524833990177 0.232684051104978 2.217102757396869E-002
-0.794826018575176 -0.747237802604499 0.443710305790376
0.185041413479807 0.447402753120206 -1.11870109320368
0.571937770306227 1.05152805127667 -1.26504374295307
-1.19107294258657 -1.89614769635822 -1.20685460044992
-2.75787645859366 0.589809435572055 1.18847193253561
1.07360198466011 0.277224176801177 -0.114983693449643
-2.04269311888671 0.729522995549823 0.594410929856507
0.572673939459597 -0.127027233030495 0.251876465855726
-1.60337095244470 0.156064006520397 -0.639691704733264
0.200876460707581 -0.516003944132041 -0.534963319919245
-0.133186780844233 -1.48313648670316 0.226925816877428
-0.459148582705713 -0.742055183686939 -1.41983460655559
0.327868262708097 0.370996016249630 -0.376658749188026
1.09926968610955 1.83947864670207 1.01752962593954
0.108509886796574 -1.100387556124362E-002 0.700869210624166
-0.340506169366672 -0.469795916881577 0.422256826536265
-0.263630274278544 0.752737730031638 0.387862095354887
-0.218606998451914 -0.781111643319239 6.142273306366322E-002
-7.982310308949404E-003 -0.156084561507705 0.548532630842842
-0.422881929823048 -5.299327002970491E-002 -0.869107866774954
-0.410496217997100 -0.876570712779033 -0.472975837018939
0.123982366720652 0.399610888370574 -1.92413406225811
-0.626609667094420 2.829507522834547E-002 0.404224263026672
1.34193160138380 -2.50413523427221 -2.54449186045611
0.601211217036188 -0.758288835736132 -1.09683135268971
-5.364565141802663E-002 -0.431158399006421 0.178534039623837
0.266578059738649 -0.292010362006322 9.119345076483037E-002
-2.01205808188467 0.564432818177216 -0.935162554196329
1.33770532902591 2.56351829235697 1.76757618810706
0.213856849819824 0.881270068225222 4.199985444788578E-002
0.538761728162298 -1.33734104787181 -1.23312402397469
-1.99271917699414 0.845266563939890 -0.160000220049328
0.388800832413364 0.379968619556618 -0.493024119115219
1.02930096223246 -1.04655562823734 -0.775718824226286
2.34766023485510 -1.79123875926125 1.07526040703283
0.442874518847965 -0.226970003985843 0.519483025221326
1.95063257327730 -1.46469507974519 -1.15994558102540
0.231604072497209 -8.382997604564343E-002 0.497491184309657
-1.46685075049702 -1.50494730239313 0.304691634568822
0.728647724258075 0.337590219057822 0.803547420415037
0.244047436381872 -0.530264703601935 0.899556131325347
-0.279778028465575 0.320730631659654 -0.164026654776076
-1.47122365919498 -0.821321104012278 -1.04037030661766
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-26.3288418568908 -24.0394054003889 -20.6647061610871
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
14.6338041034765 4.07514051114969 4.28858234479563
**************************************************
Configuration num. 196
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.124672713271985
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90133521613614 4.200413373858988E-003 -6.200590020408139E-002
-4.286447021124749E-013 9.86198216774726 5.228693753721997E-002
-4.498128640106568E-014 1.109672999857122E-013 13.9610771743299
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.59605745791126 1.72592281335554 13.2847214374301
3.29469849432446 0.868183512018768 5.20294139201673
1.44387041719284 4.01374150311552 1.44927013957311
3.76683206868718 3.23880647341059 3.47606652496411
0.766791256360259 1.55664260608359 6.83409304578633
4.00337875886804 1.27409239470820 11.6359229597379
1.19094905024910 4.13229119879160 8.74540138948360
3.64902557060468 3.72525471907038 10.4004044024829
1.41883397356708 6.75912258033227 13.9229439997190
4.10291945442298 5.77022389861467 5.10995176630843
0.786914430879972 8.78320811675691 1.93552253607017
3.26323460713626 8.14637383059866 3.51729492365636
1.70693243179765 6.45183600317270 6.87917613869812
3.87753731746457 6.20705340992987 11.9183470295502
0.404557719898077 8.86255453002470 8.40021337952031
3.22928034064843 9.59542576527346 9.52352801006442
6.15762366319018 1.36222541228498 7.793586056555657E-002
8.39237716470820 1.30332019019040 4.88487514080323
6.18098869499877 4.01067107716404 1.61556037845534
8.76003116565674 2.72864253321145 2.15441680630783
5.96844063299295 1.71694067365531 6.89178012449553
8.70911480530352 1.08567006845638 11.9980901756218
5.84742150179874 4.43527466630109 8.42807224680616
7.44528659903107 3.57671575625521 11.0081818864190
6.16059081472641 6.49158015646806 3.273741921274361E-003
9.06157380929407 5.90468124048890 5.40583860326538
5.76831196803563 8.84406198544980 2.01412683639761
8.33145498299809 8.35930578823530 3.72893437146851
6.45900180759047 6.59767083823438 6.54624681718662
8.73055703685441 5.90282317903888 12.3814258295972
6.02479547877628 9.26618896553951 8.85713875625311
8.20672829371431 8.42274183865504 10.5289377283252
1.07944200662828 0.514936385282495 1.81444656322369
3.01029121450865 1.71934839797455 3.86661649749823
1.60906652445627 3.14340922491975 0.106951368722467
3.76236791271633 4.18150484631690 4.85135597324278
5.27826214626840 3.50448148071598 2.97308108836224
2.80232696316433 3.80593635737202 2.36111121220799
2.08125161369136 0.868929186670927 6.26077285791581
9.72219445298907 2.01885767476121 5.52142797812125
9.83938416540347 0.431999844499682 7.70095811860079
4.66379265073787 2.28629064199686 10.5383072624102
1.16257204426523 2.84797815948017 7.66492269307348
3.70151930433691 4.60817920908544 11.8663376310266
4.36858433709522 4.46760269168195 9.12533410371306
2.07450019052401 3.70667810088204 10.0283121860330
2.47671382590913 1.82048203638386 11.8627659503537
8.314742996732115E-002 1.45902285235022 12.8952885321568
1.19887376077285 5.63544429471211 1.14058493653482
3.85069428444924 6.59836255544695 3.76318568665048
1.01739095292068 8.28499731939976 0.411740951259891
3.30192279662278 9.11119465133693 4.86453200321816
4.21477979493000 8.82182257200711 2.39969206556771
1.67716142915744 7.92615372944798 2.85271663076397
3.17381907779115 6.49744501037702 6.22105334302271
0.718888781173396 5.69435480594132 5.76800205705319
1.76250185956239 5.42358273542315 8.16755849129233
3.39557839860205 7.03148184018636 10.6430367837047
0.992853156861856 7.83223512808139 7.29309507721569
3.81085881799663 9.59884750332922 11.1314809895770
4.48905298016185 8.77823297825131 8.75510881998227
1.72840494735899 8.90585696421572 9.40183853174278
2.95886758203904 6.75648290383280 13.2826834828503
0.377817405015862 6.35881941336304 12.7031462507203
5.98537255047631 0.471767698498534 1.47700008393476
8.22887678843634 1.86482196701849 3.43044023595473
6.22478397377262 2.85889243925231 0.485225093671849
8.62682135584192 4.42749742068034 4.75783110637651
0.325731941694145 3.40250245617206 2.40608569497520
7.76148272352250 4.09670320745864 2.01590137077689
7.10497204617762 1.56326526076019 5.76957646027718
4.70138000496623 1.06610437949572 6.00437298071574
6.29450989805043 0.928982092956141 8.28363569154156
8.29720899981077 2.09797203886521 10.8033754906115
5.99585801005965 3.29058981037213 7.36272845088174
8.54084639322555 4.38701332362731 11.8080327948885
9.68580742680615 4.49232976124196 9.33140404189842
7.05986105743292 4.13418009092060 9.49141088323512
7.44619857497068 0.983294824072819 13.0616188811965
4.82295007713968 1.04802055714988 13.0719755354695
5.54169179261521 5.35803942357867 0.991995741108903
8.88546757745664 6.89402540679159 4.15350236925477
5.92764003989508 7.90649311032313 0.665462795185278
8.45953298292722 9.51673840924982 4.87477234528301
9.17774293280445 8.81014445666265 2.37110244729022
6.73342029794665 8.37325162683558 3.15570596368681
8.16092182229532 6.57110106078132 6.46226185715424
5.69126152955798 5.62808013629689 5.45925044243675
6.08970731342785 6.00193744535571 8.05940341013061
8.02870805099523 6.90071987573233 11.2725504469389
6.11382819612158 8.12838309213204 6.20222262715222
9.13134989951940 9.54180377570065 11.4344626511670
9.12253119405773 8.22764145345364 9.24913479960059
6.79616183290692 9.11886479326856 10.2584208293066
7.74500341630327 6.24760279597060 13.6789511729526
5.54404284485299 6.29356630420011 12.4326200926936
6.97080982011083 8.53072994482851 8.02294573585498
5.45523702173578 8.46389382897793 5.77739588369369
8.83536218834058 1.71796248399972 1.20636471239354
9.44119712748204 4.39065985642552 3.94306772431639
3.12478330446194 1.14579451089005 8.97813308333738
3.81755936797807 7.09899076018521 9.88109959443551
1.39388171997258 1.11129137912710 2.42077257016212
2.27967834892451 0.855005688483776 0.266039469949576
6.11640543666600 3.50409237675016 11.7515833768777
9.01843791540691 3.89447828506328 8.95409153015950
==================================================
Total energy (eV)
--------------------------------------------------
-775.729804308558
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.21937098767558 5.067861736294495E-002 -0.491065408987015
0.465448983981247 -2.18539799754152 1.17943204425064
2.05893478386635 1.33830081094015 -0.436076950137970
-0.563225236401859 0.677395075483587 1.24378588985505
-1.60146429425235 -0.145664784146523 0.134664852087174
0.494512856059722 -1.78047573390304 2.36947363654591
-0.324614667728163 -3.61021396638898 0.810643688084623
0.713237335084699 2.964943823990573E-002 1.09373780242454
0.638993750194966 -0.348752582759399 -1.93500273797255
9.389081952539383E-002 -2.07220540376668 -0.461740888004495
-1.40586588394113 2.50789018392488 -1.85953907474046
-1.20825883200129 -0.792835033070959 -0.565899728958205
-1.42922113206112 -1.69846782284584 0.246874794412712
1.27398213974128 0.934036262568336 4.30821398518533
0.822630844003841 -0.874977664134423 1.82330224454082
-0.630961315471689 -0.481390971631132 1.22724735817407
-0.468500765928816 -3.43511141617299 -2.18039554191083
0.480194524871432 -0.709825943088178 1.02400577803312
-0.473981363964082 -0.556546101683294 1.47802066874755
-1.69103566088502 1.60373781823710 1.42116270000186
0.216424853264180 1.577517843552873E-002 -0.564941289946906
-1.86281823065131 -0.322399012788758 0.330583925730619
0.467198433375172 0.678995919809415 2.69396704962400
-1.20171586276531 -2.04337115993739 -1.20031866831492
0.414128532066255 -0.598258711999322 -2.28522176201445
0.719985932877023 -2.66720288825208 -3.26282611400039
-0.294347591121377 -1.02912847663330 -2.55636040929472
-0.392689195090327 0.478455613402649 -1.63321947590358
1.43123822568131 -0.301181412776283 0.717546435387959
-1.13184830061768 1.92068403113993 -0.191954960006414
2.30021633317932 -0.575636288661330 -1.45128427165145
1.69126881583169 -1.15491368110942 3.26582347409510
-0.964254897748368 -1.82395259050828 -2.10036483371024
1.74042119806702 2.10723499908960 -0.487914683681603
-0.127396367231203 1.32861864796543 0.142232311837202
-1.08862262909923 -0.529725393513570 -0.119538530715987
1.18309928282412 -0.440506914270193 -1.61682825001561
-1.05505689844962 0.687976247845200 -1.33772963774309
0.620310763188421 7.129849501501588E-004 -5.702348621598502E-002
2.861034175348303E-002 -0.960796834750074 0.366672661742354
0.642752911998835 0.817291235090358 -0.760008547737048
-1.85553778107860 1.81430834995566 0.120473789852779
8.985152763114665E-002 1.61903887134360 1.25138990063139
-9.939640975324004E-002 -1.97910023906332 -2.32300025300333
0.168684553521480 -0.175507909303457 0.313413905155843
1.04282876101760 -0.810081261392589 0.151532941483000
-8.887397238464627E-002 0.374303797591074 0.927490246202665
0.705933621521648 0.694477226833029 0.849449333239886
0.378109579264109 -1.11825277907795 0.255310123328004
-0.558608071584015 1.91749995882470 -0.650424931421681
-1.006093479250406E-002 -0.921102492102775 -0.115321724825360
3.122665977841575E-002 -0.676480026455720 -1.14531450249563
-1.27139081084760 -0.281041939926347 0.704423759256812
4.63425023575927 -1.25159783736565 3.76754385498718
0.529676854133029 0.225221284631180 0.589872277284449
1.61683671247109 0.893882099240176 1.20834012942640
1.86395308287743 3.80936439339195 -2.44716524414369
-3.26214302240190 -0.757606771768756 5.57253758925097
-1.324643493693971E-002 -7.510913262739694E-002 -0.951521901639236
-0.400964554933620 0.863920850792682 -1.85611945088422
-1.50395858396296 0.291335492966125 0.140967334465416
1.09546592842894 1.00889463821239 -8.726030385821378E-002
-0.136628613165560 -0.527259310506723 -0.940578911884460
-0.476598602880888 -0.653073846822714 0.203893700653194
0.983550766442291 2.34509406999354 -1.52049197458894
3.488994613412295E-002 0.785557277412616 -1.50911577101912
-0.523269345824463 1.67874476631479 0.163491560456439
2.85223957690544 0.616300478980494 -2.21524516346335
-0.917347978220094 -1.891847503661179E-002 1.06659280721270
0.471570071268350 -0.908471292502657 5.800720446117300E-002
-0.351913253992922 0.521922555752583 0.765409523044413
-8.429445138437054E-002 1.14896374107986 0.708166900187954
-1.10312807979072 0.610151427599430 -0.629449688175545
-1.22027196763088 1.50289506166570 -0.108923791536953
-0.797091411127024 -1.19864414810924 -2.00367361102937
1.22231911152421 1.65144342118964 1.65475278821975
-1.32592625773537 -0.326655993965749 -0.525622102235876
0.130228186332123 -0.409660678429664 0.897645724551205
-0.499682403951606 0.102479508374411 0.801841997274399
0.178639511427479 0.845488860413638 -0.315126267955569
0.130239362306092 -0.623363070963030 0.805863996331270
-0.364134806413155 2.11534745380427 -1.55850174674237
-0.134167676580496 1.07775356941459 0.762731451115514
0.610237267676497 -0.385287452058986 -0.262618536121684
-1.81198078880932 -0.942953123598261 0.989068448801166
2.00471173008767 -0.735101347659655 2.17578382278155
-3.69919730744584 0.262111485343351 3.01063181804859
0.334134849379650 0.901896830757782 0.640914116467612
9.996817761356844E-002 0.633311351604471 -1.86850379284838
0.750329825741078 2.21168728944178 -1.38824413776264
6.56660467254435 -3.30163438410532 3.94760976178657
-1.30589389284662 -2.52089247824548 -1.12012369410593
0.817570352021638 -0.261816951755159 -2.03250963228510
-1.03317408363540 0.163369782624787 1.40078025577336
1.18431456856371 -0.826261016574749 0.386724055319047
-2.57512300808236 0.816007002575139 -1.612253205487807E-002
-0.341193314118625 -0.276648496979023 0.307327217401375
-7.19693386656709 3.44868241499900 -4.59992731435613
-0.169222612118111 -0.704795645360603 -1.73350838514727
-3.07032407990771 -0.181786868774687 3.00123094331662
4.386551927514926E-002 -0.535734938588610 -9.510078524704646E-002
3.50984813026907 0.293077374818544 -6.05711535929018
1.50064639594442 2.24232081170767 2.80310175144655
0.282812312458842 -0.404731857128458 -0.684638308941250
1.22768004164137 1.953411007062201E-002 -0.183543469469109
-0.722221612310274 0.243134461748257 0.259256029682289
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-16.5074476535820 -9.84706994341417 -3.73360583367691
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.67228972125620 -3.69277696637098 5.58149672179908
**************************************************
Configuration num. 197
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.124672713271985
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.87583475608058 6.182837515967714E-002 -5.884574476381387E-002
-4.657293591311130E-013 9.86681126539941 3.039485292796733E-002
-4.341870528905968E-014 1.083878693191388E-013 13.9635283422294
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.65858395875254 1.70383225064366 13.2186936528149
3.31814791155824 0.868761683568836 5.24650946731256
1.44631049292007 4.08253805510573 1.44246256153463
3.64769958819287 3.28399625759947 3.44730605651761
0.644169837021478 1.54715995161727 6.93273112470321
4.15988165816571 1.26901805780580 11.7237521573399
1.02822160308603 4.16980248161036 8.72664991583939
3.55186553683857 3.78337781049879 10.3856245886584
1.46201515292674 6.69167752296757 13.8274032320446
4.11216380660666 5.67606897173800 5.09236956573234
0.786188749902760 8.87059563740866 1.95871777997637
3.26882141318195 8.07810353306593 3.49883707877748
1.64632005408235 6.44073206607474 6.83213645820548
3.84596855673225 6.24238473087264 12.0326742765403
0.485108556994533 8.84089756244373 8.41413100281060
3.26235108469571 9.58878452787783 9.55035000028733
6.19043906999178 1.32671055785306 1.755025091225817E-002
8.31152539458552 1.34706371117842 4.86715668840363
6.16443025923621 3.98693906864806 1.61926007085614
8.70931367041702 2.74455566113615 2.11411939105432
5.97165840408939 1.74307268805209 6.86967423939087
8.67747298173434 1.11775931291168 11.9636998478097
5.86818189972323 4.44340413685468 8.50369451567797
7.41229945793031 3.61557458278793 10.9972752452185
6.21248967388071 6.59639758844196 13.8844345236536
8.97855159902761 5.90169554580479 5.33254418634509
5.77125874285210 8.82604219015008 2.01356867491020
8.25083721081865 8.43595791640897 3.72372843255282
6.41247247037554 6.67496281112615 6.65528782381465
8.70498586705793 6.00783364100921 12.3062614025802
6.03323029614374 9.28807724298519 8.86334256764119
8.18296093088640 8.37901416035448 10.5792584469046
1.14607402562503 0.648577818616973 1.91092134132997
3.05611443282449 1.85855879040713 3.78668080748530
1.60495318364074 3.12378931562190 0.134706834141390
3.60309320151057 4.18256680008326 4.84701409386976
5.28785163236715 3.66230029481414 2.96426779346996
2.86427680917426 3.81125153896401 2.25370208145846
2.00184608744582 0.951589021209332 6.22501672888030
9.66017297558128 2.01549578240453 5.55487732360384
9.73383866983017 0.480673281643068 7.68566969388241
4.52625593428325 2.44103436967816 10.5749418321433
1.12693433836915 2.91554530619013 7.63704561112600
3.77706631781613 4.50577519306144 11.8349257384225
4.43228501818684 4.55321388123287 9.23651106319788
2.08811643494260 3.73383169717778 9.90189693418398
2.57355109748225 1.89890547492968 11.8373593819000
2.801658437715254E-002 1.60241089951850 12.9419003540560
1.37704671944915 5.64256163294981 1.16706236461643
3.81091969369052 6.55535933341138 3.74547681549220
1.06188600409198 8.21064985809751 0.429707599240770
3.24853401380643 9.23246927706721 4.67221551276705
4.21669850169040 8.76881074992140 2.36139499873168
1.80555498809113 7.98924366647454 3.01236270493149
3.15049401489379 6.37774425327350 6.20127237091720
0.652388396413977 5.69828976737008 5.82998356531176
1.73650620866144 5.54917943258111 8.15323519059046
3.33523177608284 6.99921933838787 10.7115510716421
1.03789729720995 7.89893104984245 7.21696739481042
3.88480349439990 9.66488850515265 11.0798784666952
4.45682960349631 8.73670923533276 8.71738483965621
1.80303220127476 9.01121350392172 9.22771575173935
2.95478684429564 6.83007442431793 13.2746841222587
0.452630078917147 6.14258372168219 12.6754202934190
6.00237965829833 0.513080889160459 1.40274037539474
8.19851940248642 1.93065103331107 3.40475712352878
6.06129177028814 2.94265879628109 0.372823050192136
8.46056049421090 4.46066685385030 4.82373661097612
0.338242119373621 3.33835317580148 2.52295621201755
7.72581887796380 4.06703966926682 2.06321493055612
7.03828501820702 1.48870196299649 5.77531222252163
4.63483707703039 1.28694401631067 6.10170239856231
6.12030793184953 0.969520212663059 8.28582699015255
8.15539570552099 2.17515687828072 10.8394560626555
5.76397771071115 3.33279902585788 7.33237258748833
8.59791488356461 4.48261935672562 11.8454533382798
9.55560598715909 4.64059752098139 9.32233746877472
7.11022415140604 4.23839063983321 9.53294830566539
7.35393928034701 1.01882274834288 12.9964365664336
4.84241814317099 1.17255467636343 13.1309645220351
5.61067121534074 5.43324202270056 0.941565723474148
8.90353388616299 7.05514005792257 4.12799810678543
5.86660402718885 7.95484277417874 0.604427305443659
8.51712076735040 9.57657737407543 4.80508814901923
9.10636789922865 8.69666801398065 2.42414712103172
6.67432918971141 8.29547022914896 3.26172087342292
8.05122125480997 6.43126208854500 6.59474287222324
5.65265468435019 5.64063966831695 5.63005075156777
6.06549498913246 6.04833553167524 8.06076329703739
8.10253516031081 7.01182956055459 11.1514615286440
5.96156133197314 8.21343866084535 6.14719655994830
9.06870158078311 9.52653869493512 11.3970937427318
9.10474124727272 8.41289632409297 9.21316911919089
6.70166965997877 9.04462190907384 10.3629616392937
7.80232130164463 6.31918172867965 13.6198413924717
5.35981846941827 6.46978800953948 12.4676935725161
6.96279509946110 8.34049200301415 8.20558933849685
4.91121911618441 8.37805176514254 6.22898767937847
8.77473788380978 1.96707902706863 0.866180396265684
9.13503571440974 4.19656283159266 4.06544739275159
3.09993231788627 1.03923635923798 8.88826348884704
3.58052779306188 6.56251809903124 9.87539381997255
1.92115351076743 1.06500578572235 2.60321917492532
2.64929671219343 0.649811702483924 13.7606572679557
6.25614424064732 3.52139071395228 11.7250669667308
8.60364892569755 4.45125960382430 9.16751352251317
==================================================
Total energy (eV)
--------------------------------------------------
-777.147720686637
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.736732798592436 0.953514093976913 0.381776878111938
-1.74938932908567 0.626597130535533 -0.211902514459747
0.893044484659394 -3.23037248414266 1.30989080581544
4.30074564028732 2.63362600666388 1.63342875754912
1.32896274226140 0.883175329743300 -2.23178911546256
-3.19246748233669 1.57434776918327 -2.03949323493702
2.76467649348871 -0.478455461254350 -0.900164647341688
2.95137970356506 -0.626061297081571 1.48901251752246
-0.953428168395157 0.703141315710187 1.40125909604394
9.304979551261883E-002 0.407923668636043 0.193412218509847
0.732357804245499 -0.586368917171833 0.394945223558372
2.34253834962855 0.561931401306807 0.212442925867551
0.635447257473791 0.143652612612155 0.258066588611023
-0.468513561150291 -2.63761868865059 0.678600093566846
-1.97917649959601 0.652204395416930 -1.44024384765536
0.887323535327673 6.417202568860359E-003 -0.846139316600209
-1.30817271311136 1.91634855357465 1.67379139943360
2.77078622921153 -0.895525420477560 0.686125939673659
-1.37635104445002 1.57925573461508 -0.481786694345433
0.973267480194138 1.11976265094282 7.209546219037667E-002
-1.88757070299458 1.69853019153405 1.60276217075946
-0.702957441909910 -0.237395601220646 1.16816546743008
-1.29037669469272 1.69061279473626 -0.535245590751173
2.82453861490718 8.119414734929850E-002 0.978397283133423
-1.07134116125273 -2.95501369416881 -0.205732233679195
-0.634848329495144 1.35292260266412 -0.409325919595833
6.496232865615154E-002 0.432917629673794 -2.00517189266764
-0.501968867231028 -0.298480916213223 8.308479551099400E-002
0.716659551627904 0.478460439878025 -1.81245073326217
1.13638472527884 0.158600764305349 0.426465747626852
0.410132689024670 -1.58271794285672 -0.378626951302881
1.41231791862673 6.56967945616532 -3.20220413891919
1.88846649174211 -0.222682381545230 2.11854557714695
0.446970024874088 -3.22937883917251 2.39113147319761
3.289023996141645E-002 4.461285787992440E-002 -0.304799928249500
-0.471486455581755 -1.49059558606803 -0.705425364143083
-1.41833797483635 -1.33537678057192 0.186218445982917
-2.52405264954007 1.69562165509809 -2.80068225994639
1.24908541012646 -0.163671856509630 -0.230247880882514
-1.55531570789957 -0.343433892577249 -0.268532318294229
0.728352966399051 -1.23486138765448 1.12271571503800
0.611550596027250 -1.52682543973568 0.438269338986791
-0.776012481526683 0.956732356421517 1.18057175286934
-0.593806453251921 2.95790276261969 0.219479325083785
-7.428263274233267E-002 0.269643353772510 4.987881938106624E-002
-2.52188742807875 -0.284019428700659 -0.708579693664297
-0.525087169557336 -0.297824443196894 1.08953866000165
0.599679578565054 -0.792968167402403 -0.692982566901950
-0.501220249415357 1.08497131920369 -0.966794939379904
0.471004530437990 0.800087738568440 0.280639674544825
-0.587708997657353 -0.181177624073127 1.05279959059012
0.977692963209784 -0.359450280704945 0.950651327750795
-0.580320526725053 -0.133024413715163 0.483131097005038
-3.84658383784629 0.773799314928264 -2.00542395582063
-0.197381157547878 0.947556981724199 0.581954209101463
-0.522470690098752 -0.227245016744692 -0.853442624807115
-0.256185465983528 -1.01898079787774 0.945511223806079
-0.151505075629308 2.879971799856508E-002 -0.735274265710545
-0.239687910328482 -0.319973665722179 -0.882939742084671
0.122706946693485 0.364342366400913 -0.136435638693935
0.278048519303134 0.907700020897107 0.430397536249959
1.28677824539576 6.953865842065581E-003 2.30954849855005
0.253675330032201 -0.510925761527045 -0.417178263691328
-1.13920134358280 0.510121962412281 -0.164476674120195
0.822357048372774 -0.926168838453921 0.866148282822422
-0.408253009634492 -0.266771117311696 -0.766851433592809
0.481496044917384 -0.955518036077425 0.323861435623925
1.56560090015770 -0.534617064440501 -1.84436736994096
-8.431953697811895E-002 1.18831816707704 -1.21798759995016
0.241145733337820 -0.110550367614421 -0.498676339676915
0.568822011114646 0.560202544062277 -0.187427761155461
-1.77405270343025 -0.546463679476516 -1.01324184608811
0.370039475649561 -0.686274334833636 0.272313449621649
0.370750722436678 -0.565264162716303 -0.418568376060150
0.881329714487835 -0.626105189564068 -0.235530084727212
-1.57544681757700 -0.763555973975466 -0.833222491927659
-1.06297695605424 0.234527632564236 0.240568413322200
8.511160660957544E-002 -0.343283064522802 -0.305811290397722
2.57167771638801 -0.840789222565631 -1.25706514349287
-0.536886051542936 -0.751955534661130 -0.463929197763124
1.15896251960186 -0.805961717851194 0.427272839671609
-5.468828597523304E-002 -2.29856365027291 1.86633844354589
0.600740576717124 2.09594197841404 1.23991435837044
-0.129591818442955 0.818409444923015 0.491082941526288
2.24487835408349 1.42396396317754 -3.27213654319654
-4.053619121180144E-002 0.632724683408270 -0.536847968805327
-0.248815910985214 0.216162696697043 -0.864011210603432
-0.565133667774322 0.281576500447944 -0.956161141420666
-0.636057731323858 -1.44841669372250 1.88384358026627
0.269896265599073 -5.21266506001583 2.51876075069013
-2.72993141245769 -0.267710143239133 0.630562031622475
-0.570171212515632 3.382925602777450E-002 0.807138640048923
-0.360562175758857 -1.12954913762567 -3.679601383354039E-002
-0.444709190414450 0.513559133579934 4.036108417135801E-002
-2.217704388663316E-002 0.342845126501044 0.113579661713730
1.91919686977490 0.616355202500558 0.520448108014916
-0.338882703435213 0.522324361203473 -0.274069570611305
2.98915942962919 -0.612976347894861 -0.269643655337519
-0.249131558881509 3.469926709842736E-002 0.317154474103310
-1.53100571810853 0.348718472829836 1.73656740750333
0.361191678784105 0.264722674767232 0.183792063465949
1.544070366484329E-002 3.110346028406114E-002 -0.262148085782788
-2.38174077450663 -1.42157525772720 -2.03351833412349
-1.53055436680984 0.368225497459636 0.307165001819746
-1.71448159561363 9.233323250612825E-002 1.24924396571757
0.164126703092700 0.156681121010356 -0.364561468888762
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-13.6172969465111 -25.0593789814394 -2.22387651762364
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
10.0700102514142 -6.17422677900465 2.25890847940080
**************************************************
Configuration num. 198
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.124672713271985
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.84560384335382 0.218682750066681 9.789903559627642E-003
-4.518716706710508E-013 9.87591572679831 -8.214118114472103E-003
-4.339731409717442E-014 1.068837510478958E-013 13.9596119205214
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.56654996622947 1.80119190611655 13.2201743960017
3.25659231347197 0.978957365744129 5.20541478000551
1.50738262042477 4.10574727351650 1.40468968628190
3.73837060630074 3.40876168810203 3.50223607579269
0.666494400704274 1.75687759343182 6.90611373969199
4.01980559132294 1.24808097553035 11.7423668846856
1.20238625502972 4.18593950746638 8.82280665996122
3.65628305409104 3.74601769511296 10.5526370321257
1.42445796523770 6.76073889836267 13.8582370552229
3.98920323541260 5.83189087873821 5.24009005539369
0.842282752432061 8.92464242638438 1.96934010950494
3.24652452311956 8.23973865445860 3.53538474688607
1.60270147587879 6.55483732655649 6.89915538080391
3.89571846648081 6.27714123984586 12.0541541728611
0.605826048589089 8.86964998166142 8.44505310422667
3.26752463514818 9.69131263536448 9.49274562771104
6.09550173596933 1.49614158254835 6.846795583999146E-002
8.42205776281372 1.39020373411401 4.96312429520007
6.17229908753879 4.20952761666094 1.63675458029937
8.73362450748921 3.16572724390768 2.17149342432614
5.90417078208096 1.81853317691731 6.86238558846195
8.60644034494549 1.11540753438084 12.0309909523467
5.82070678991957 4.46220906640507 8.60803722423031
7.26444803106854 3.54655856301185 11.2584099496780
6.20994325684108 6.64445022672147 13.9284347273435
8.90356332752876 6.11879670035914 5.27212002994156
5.80151271793161 9.06302186796254 1.86401701835341
8.29184051352662 8.63651872657926 3.50330993805427
6.28891905635001 6.58186902652946 6.58356910397289
8.66533047289697 6.08190734339373 12.4382182740119
6.08086863133051 9.24186038468468 8.75831605377789
8.17532155419662 8.41210480859620 10.5036369601243
1.04633337646781 0.547547719357567 2.19455470980862
3.25555843845851 1.86217830869842 3.86051193401708
1.43881693064873 3.27462567853012 13.9434590761937
3.33777870593812 4.35885851916249 4.81143224674667
5.26730583608374 3.67147238199723 2.97771425414850
2.87614807732303 3.78641757024348 2.22323505240361
2.04003131788525 1.38427950794501 6.16348496790984
9.48492705431801 2.34386318237143 5.72468339500704
0.153740210386295 0.543581511411153 8.00480430769436
4.56281173380947 2.32416384856207 10.6855202239770
0.945374772895508 3.12701889000577 7.67430909910709
3.78276907038794 4.65114607145462 11.9422158904265
4.35777183233618 4.59705800908347 9.30096860244993
2.10948543566613 3.56281409587479 10.0013640396857
2.53991311200193 1.97440710556904 11.9539563461235
0.146346548033365 1.32583889486763 12.8197094410058
1.12955692997341 5.69444713697767 1.18267813117122
3.90247294939293 6.92218820916276 4.08882670721823
1.21431412855362 8.20733734972653 0.561157530773384
3.37250849529835 9.23484032175921 4.83390332833917
4.17562245899296 8.70443150327699 2.31041609927933
1.70776004589101 8.06209363750420 3.08122761112925
3.11605234875878 6.60352147541429 6.28927496625524
0.591751639401313 5.85744251648830 5.81913260848985
1.83322334376620 5.56072162674932 8.21468972042273
3.15947073304320 6.96023499277482 10.7628073004985
1.05090225374566 8.01713944033176 7.21451444433623
3.78796461535623 9.74753791810273 11.0263618176722
4.44401935113318 8.87273122768511 8.74639560876084
1.78541376064362 9.11227795504803 9.61082199577465
2.98324390134122 6.79462535021870 13.3404381752428
0.346188171929803 6.20846417362104 12.8074122150496
6.16698172102402 0.737539735941101 1.47815935934871
8.23465062828194 2.01481483070835 3.37290942789994
5.97704466685421 3.06388104601248 0.524329381113937
8.41077882809315 4.67409777159071 4.65188973536418
0.373853812968777 3.47720642481211 2.38312271164329
7.67485976728944 4.41816039433217 2.10901981144431
7.05789850086302 1.64733382053853 5.83858530877341
4.45705117388373 1.38984966302764 6.19152510927136
6.08584708413074 0.887760553160936 8.20362517831935
8.22179342165433 2.20292881913227 10.9561142523380
6.09758768084943 3.36964212226631 7.41240501212914
8.34497069502075 4.45657199622580 12.1271868948863
9.58196244024658 4.86513089469130 9.36953307220156
6.85614164178144 4.16547954882141 9.80995128486021
7.45208516915293 1.14608150054576 13.1394722094316
4.72062311347094 1.03461558048064 13.2235134733092
5.58294229638902 5.60034299957558 1.13170040983072
8.89875476186605 7.27521591462843 4.07130280565745
6.11139702574972 8.17701771164664 0.535947393500592
8.71489923512733 9.65938210050097 4.81471910923026
9.05059207631950 9.09942707049524 2.15206899547795
6.77768195061850 8.41112453391866 3.03100714658654
7.84727491433281 6.78714914991592 6.45144172500479
5.62347751098905 5.52108236676187 5.43693491930289
6.04671177209660 6.01248363735538 8.10821733249016
8.11665650843121 6.93381208032038 11.1421135540249
5.89762647258367 8.18934881079899 6.20606829373048
8.87612892380072 9.52587290122582 11.5051592596651
9.05883697864299 8.53339457962854 9.07772740668199
6.70748058250634 9.12697458029066 10.2768854620958
7.76145354318926 6.57985407146529 13.7005151744016
5.42441394576598 6.48447380255882 12.5413033840560
7.05206694395408 8.31779256368722 7.99514308317150
5.20820843904632 8.46411809964738 5.54124603792807
8.59870478341346 2.32619679118971 1.05975962429850
8.85670807022442 3.79026270867804 4.86760568279089
2.99025045379708 0.930347673227230 8.49240176624449
3.26266238711992 6.43917917718646 9.89569608753562
1.74594435761209 1.11379347347728 2.65239510293543
2.05289039726762 0.938758383898466 0.358512780910863
6.15686766687282 3.29002206835440 12.2736068796955
9.04863099960855 4.06910203600351 9.39469226847760
==================================================
Total energy (eV)
--------------------------------------------------
-777.789074149867
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.881138866492227 0.809032567852244 2.62942602424633
0.498807565596515 -1.01700539658368 1.23187389409182
-0.223820441998579 -0.123529754228479 -0.695956836885739
0.654000295867501 0.899338471896805 9.139569838378331E-002
0.653647205724679 -1.54675885176521 1.76956279494873
-0.942087061430206 0.875586841235993 2.73694016271173
-0.358999715629158 1.34617964058257 0.391169090695114
-0.271546142026679 -3.438050113678681E-002 -4.202351418001488E-002
0.851053378171657 -1.03365393865981 1.88411758512277
1.19184493566836 -2.34176871206407 -2.15910585407178
-0.928766515256129 -3.36646326414306 -0.172646421612712
-0.113086626754666 0.410248307654041 -8.034950838768891E-002
0.483575974477950 -2.53020951763755 -6.160586554760928E-002
-1.64972298809717 7.228541010993406E-003 1.15641142627114
-1.20018856580446 3.28058449748421 2.86813632724499
3.587209769800915E-002 0.369873181009496 -1.75564165208584
0.634233368486276 0.447876318556996 -1.19576711073086
-2.10616487015965 0.379853166702292 -2.86421166084723
-2.25322846336360 -1.28890387051707 2.23345453833305
-1.13730159454041 -1.58280954800743 2.55590511225648
-1.57328265480678 -0.148248546060764 1.77502699905133
1.82310083922843 0.142024300144836 2.29896491667741
0.350137232611885 0.415450608404203 -0.393549263708393
0.828646894139939 -0.340795263801486 0.910749809995169
-1.80690704478789 1.15652803018597 2.31048039219718
-0.907825653296980 1.19353065680369 -0.485066124770882
-1.15562612505899 -1.72250693313040 4.235724613773673E-002
1.32916907066724 0.350125271482210 1.14616319621251
-0.948083129387144 0.968219401283628 -0.944135530823289
-0.698918185754124 -1.15516353828671 -0.634197057388500
-0.312763700428078 -1.25290073325985 -1.20644078307765
1.02515804815093 1.73300658851734 -0.582337988500116
2.05831813830353 4.85874272255706 1.40387203352755
0.382109772049746 0.434023087946110 -0.804038707268484
0.291005720976956 1.13195215496217 0.538120427158460
0.622688931108050 9.330932920386593E-002 -0.294826067467856
0.246132904382690 5.344883614052491E-003 -9.563434540956942E-002
-0.955112660475680 0.731401976775591 -1.40520885155714
-0.684654862576805 -0.903268228100208 -0.334441489353102
-4.207666171848912E-002 -0.413099214046030 -6.512074994862471E-002
0.847647727588357 1.18345319088880 -2.09378871808371
0.406945799551702 1.86359331970749 -0.927221122062964
-8.310615347460761E-002 -0.678876847199480 -0.542431615177522
-0.211208662891632 -1.34947261301179 -1.39446851060371
-0.541477396593300 -0.916744822664978 0.477918620407671
1.03362893701135 0.191072897223318 0.352830153818420
0.913100922252139 -0.491503981417435 -4.568744993066055E-002
-2.78771013249506 -0.897044080160808 -1.41010631618844
1.36743982334879 -0.414874892654835 -0.610059714553961
0.638675438072747 -1.11040467633999 -1.52628222359985
-0.485374274084243 0.935307672496235 -0.537956332628115
-0.286208272195318 1.96277961189321 0.316660110438901
2.29095156624120 1.68047981127848 -1.17472184453792
-0.114774413895463 0.184225130466800 0.126926625925091
-1.23213844617868 0.443636800724352 2.38383407506966
0.136102218774123 -1.008202092420942E-002 0.544781700091242
-0.123896571818124 0.947676646599868 -0.451168291301622
0.927173522416225 -0.985606596801869 -1.32244407638113
0.816201920992277 -0.489826297178238 -1.10269528524486
0.248459112166803 -0.903733435895654 8.212150583575258E-002
1.28477074196041 -0.883144195341424 -0.225408658719757
-2.14523461983263 -1.66206758289152 -1.09354301531017
-0.495791635426775 -0.475077538912997 -0.445059393456823
-0.221849503327993 0.124343779436559 -1.37920927937864
-0.711684241010134 -1.57089266641442 1.32975151196448
0.834604022623907 0.658769418109224 1.46936113368922
0.140915811549185 -0.634956647138172 -1.03492156536774
0.878754892836979 -2.770169139607473E-002 0.980424068597474
0.158061017123981 0.281635986542129 0.664073565660617
1.02422532266730 -0.237858465188601 -0.200394273837913
1.72210269550286 -0.767824707623292 -2.02339610937154
1.97707979704311 0.704995491336881 0.378369100477787
0.442053058045712 0.630417963838458 -0.310293901591888
-1.14906523930436 1.58597061073121 -1.73091687685706
-1.15428363280046 0.266652536108580 0.442279095815817
0.186901856191103 1.96359604385782 5.483210261226823E-002
0.321467688143141 0.334053316153257 0.219445837619516
0.611046920869436 -0.283021912284275 0.789825371837275
-2.23520115930390 0.152183298287495 1.54440578560998
0.742013900260064 0.549014075084714 -0.825644118178874
0.254327028735709 1.61127310933914 -1.57603653699235
-1.322364010007954E-002 -1.96463232255992 0.689724972046680
-0.946889817257620 0.130688540630009 -3.152629099687333E-002
-0.730944472776265 0.594998593867920 -0.851299768923894
0.546475312294099 -0.735606971146237 -2.332556967971258E-002
-1.61240315680562 1.18212649843158 0.300145728792509
3.57839694250794 -1.95687397632647 -1.57034725333764
-0.985536626636652 1.48769127162315 1.82365216614313
-0.281013183332249 -0.353910061560541 -0.769801207936932
0.401360899852434 0.209710292126099 -0.174931770215347
-1.39229522385590 -0.580474967056962 -0.568523519958817
0.244716635340483 -1.89400291245686 -0.584119282097041
-0.151127743757372 -1.00618050490265 1.37489934771957
-0.161757005020338 -0.456319693726329 -5.585734955173963E-002
1.99405352188634 -1.15436490190831 -0.394035116371333
-1.036587657761525E-002 0.381675963247258 -0.992772914978582
-0.969434233482565 0.933240412745726 0.824588728464010
0.343643460861534 -0.584433025423532 0.798908580278718
-4.583554320143948E-003 -0.558635439937421 -1.40733000609039
-0.359886512296195 1.71658398111554 0.192241400575156
0.514758023070287 0.131036513603134 1.09353708601445
-7.024009879398584E-002 0.948787316385144 1.19717466286249
-0.884451888414445 -1.05457915086030 -0.922530815664644
0.489859640016746 -3.875884718055757E-002 -0.875066624704318
0.623342908289100 0.306282550637752 -1.12913406358001
-0.948394177172051 -0.419128839498571 0.182493366736538
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
1.13556090243258 -24.2841527978084 -21.0430354993517
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.15547024634344 4.63062554882798 -0.264324696253628
**************************************************
Configuration num. 199
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.124672713271985
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.85454145018415 0.253317422933237 2.047906955905321E-002
-4.523638496982665E-013 9.85723249354749 -8.875619973836880E-003
-4.340762245844766E-014 1.073748464330457E-013 13.9623290971444
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.56246631742237 1.82667125218952 13.1824583818599
3.31136640539053 0.973916155099711 5.23908613334317
1.45139070024336 4.11474178068703 1.36374535838526
3.85014902676121 3.41825063830143 3.48370199168890
0.722781622329510 1.76278545886125 6.93156480905923
3.96895204519305 1.29026934617150 11.8425622489627
1.18345986735387 4.24743364940787 8.88363332800457
3.65637047854742 3.75057903483805 10.5388194369387
1.42199521472481 6.69026651107990 13.8849089804529
4.06705240148790 5.85198835852187 5.14837966985335
0.901223552626079 8.89548520877491 1.98043073101994
3.24506967081346 8.28468670350301 3.58231891476255
1.60354006360456 6.46136169239016 6.89973247183448
3.80956591966945 6.26218009509878 12.0479427613527
0.520045410129634 9.01068966839802 8.49697213466787
3.26032979969949 9.59326345351117 9.51630093733396
6.09903012110706 1.57198291489742 7.138590492583066E-002
8.41492618401777 1.44603801623565 4.85052583409878
6.19328770931540 4.23102112093291 1.69680685574640
8.73546601041076 3.15271359903701 2.31501538600317
5.94769890816950 1.85350930879512 6.88758018172500
8.55342134164508 1.10574981273649 12.0840284400574
5.85421292632333 4.42650266006262 8.55780014318749
7.37143149594403 3.56344121068330 11.3524573945620
6.12776414010172 6.73565824119940 7.324854310474134E-002
8.97390878075551 6.20124135876242 5.27692292655968
5.79650138185677 9.07445368532893 1.87883416067417
8.37098286903286 8.64350742691640 3.42061062674397
6.29041285558005 6.65078163477802 6.52346239145685
8.54860056764134 6.12649483677799 12.4064907788137
6.07532003224397 9.16822489082919 8.63028336268581
8.21171916705168 8.47437407352728 10.4343646336901
1.11024675719588 0.678091472027357 2.26469106073585
3.38558881617922 1.85708565775629 3.79039876037165
1.59632025360769 3.35404690656882 13.8821836717798
3.56019781704479 4.31843511278653 4.83839736602503
5.28910504876461 3.69884132169643 2.87826056952335
2.72784599750220 3.93816272033187 2.28523315922513
2.02529576762869 1.31659071649394 6.14713249219640
9.49313030718484 2.30340660766818 5.71584939861507
0.297398225697880 0.624114321267204 7.99815656565579
4.61908389185112 2.40520553467877 10.7986146428570
0.786351896797880 3.10710852224170 7.74122116402717
3.57474191363493 4.64067458114507 11.9124578740013
4.35632455808004 4.39347071405154 9.19933161044301
2.14371384109924 3.55239201653826 9.96503265570061
2.47873685360706 1.94669761574420 11.8791836781054
0.146812359500773 1.15888317223926 12.7204011972771
1.15086384312843 5.75860969735195 1.19233864980188
4.07109190837777 6.99866336080147 3.99727492927936
1.20206644119220 8.25018803073360 0.511986034243654
3.45206389489841 9.41601249152766 4.68966402881099
4.22799517494213 8.81747917344011 2.27609300624316
1.67201256916186 8.00418151094759 3.14455665012524
3.16829904833878 6.63824328512188 6.26271400619186
0.588532165904459 5.82799798317397 5.79809703424717
1.90729637049754 5.50593099655874 8.15776169494553
3.12662281209316 6.81119280729771 10.7539226723018
1.09114670547178 7.97801611247937 7.35659368838730
3.76653060587782 9.67928191147783 11.1211579321098
4.48248660632792 8.85633864909065 8.76433133373401
1.69351025987730 9.11910768763391 9.64368662057054
2.93773972162081 6.75036711114146 13.3124082306922
0.222093097808041 6.33605982083680 12.8599309698031
6.14738127094032 0.776345908011506 1.44000062037587
8.28598283083278 2.03251336522513 3.39950069456890
5.89612720892710 3.15463470573864 0.465684693300884
8.44593450640899 4.72861803858464 4.72578968613907
0.390739004543301 3.55232920981428 2.46790088463612
7.66939444389130 4.43150903457385 2.24408711000354
7.10096573765122 1.56131296815948 5.70305410601149
4.48663188331763 1.42713070479644 6.24419988829563
6.17714090067549 0.915532375239397 8.23383991464490
8.19216638318774 2.18450875631821 10.8532312837012
6.02452127409112 3.32959876528505 7.36513683865969
8.33812516925953 4.50591515300832 12.2076138153734
9.48528242700710 4.80808089371567 9.40900919578305
6.84938396010737 4.10278534608687 9.91055937500312
7.39215930649570 1.18046631394416 13.1270912879333
4.74445256897124 1.19842303365213 13.2422863552636
5.63695245194650 5.72472315612929 1.19875088773203
9.02306899499512 7.26157143947996 4.06384623217328
6.03705132143985 8.23611415426770 0.514902540095315
8.71179322828338 9.61287049190892 4.75176907146438
9.12902815944204 9.04233016299074 2.11213299686651
6.75200002050503 8.50981932827525 3.11711544704872
7.96811584980774 6.66036394736516 6.36264495714656
5.58590630185426 5.65186691846582 5.52306708608259
6.05122795866286 5.99618386962314 8.03355171415697
8.18667258051944 6.92362586725167 10.9931466327959
5.88990023579126 8.20842463405831 6.19719527267173
8.86562575457647 9.42997819494982 11.5651239626533
9.11694324528233 8.45130705542340 9.08323108829157
6.73178169597206 9.13995734494628 10.1824656629835
7.69293812265892 6.47348058332848 13.7730712579848
5.37511752536184 6.51863833913989 12.4906337066656
6.96312763811962 8.22446550842906 8.14287514808414
5.07942561026378 8.63602873778219 5.76356424348758
8.71945360558888 2.83454059893620 0.883906775244177
9.12400143762963 4.06503105947018 4.94746307539788
3.14622313146282 0.997574107123512 9.07185330892336
3.33976843938533 6.77706749845127 9.72626190468810
1.98927104332242 0.888208434706063 2.12408227338245
2.33068372774987 0.786360291972139 13.8610248847387
6.03907608884605 3.42329119093291 11.9931837764802
8.91286447539148 4.10975210822986 9.67365288192302
==================================================
Total energy (eV)
--------------------------------------------------
-776.862001603786
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.928907695783988 3.189303156129419E-002 0.683109292624882
-0.162507664840023 5.38455107012333 0.444928510217279
-0.102207859532957 1.06432797056157 1.00994996474105
-3.96914526978275 0.377879953861044 -1.65752135613831
-1.26918398616926 0.379228382274704 -0.895887425495575
-0.161241099378601 -0.849746048495462 -1.72053443049285
-2.36170339631035 -1.65478091848153 -0.405594782797653
0.150063930945672 -0.483202394485534 0.140911207462952
-0.920281134728847 2.23110073221921 9.093940345488161E-004
-2.06049685588548 -0.177219946149242 -0.539877773245457
-0.580897132247496 -5.468127858309357E-002 -1.28263136188898
0.928720708275810 2.605209618263110E-002 -3.27469145407045
0.916751974702273 1.94080752894981 -0.538740140753428
1.19339760593560 -1.31378736377360 1.58494004294919
1.61857287670160 -2.33132139917356 0.547400705222325
-0.291414524302496 -1.21594337926212 3.40788021288343
-0.176974109957886 1.25603981128740 -0.668457588273455
0.996809900129532 -2.78041866526828 1.59733418124125
-1.22690358979302 1.06715272696090 -2.18811257063013
1.03549719610763 1.71900739076431 -0.811221166019543
0.623038574611313 -3.63545311983516 -1.38410939960051
2.36662724684354 -0.760846068290494 -2.00105050424676
0.834946463722198 0.743131367047457 2.43901453974336
-1.72831463095873 -1.08732796193249 -1.51659850140486
-0.434617577637590 -1.09994592435053 -3.18542005034362
-0.723089059973547 -0.774983956282835 -3.20849044709632
-0.388300440330167 -0.105477908025243 0.301231158515485
-0.652164151326397 -1.44378199626923 3.92023493064548
3.03460763892381 0.926717014820571 1.62422918336543
1.22057664870848 1.25997669928986 0.390085653206496
-0.112092332256317 1.88258911629770 2.21361657876048
-0.686234972617107 -0.457517757227265 0.887382377066461
-2.90347798722769 -2.24573716668263 -1.375556861575810E-002
0.665272379474282 0.543443887502153 1.12570005701366
-0.864990114955745 -0.888176348543238 0.178266812371947
2.478609087405231E-002 0.435360921795739 -0.528121673178277
-0.407432450690019 -0.654900551003738 1.73338138217999
3.58830871866295 -0.591308228963381 1.54954326897899
0.891493038264400 -0.821278905929272 -0.775435830878090
0.802676091505768 -0.473225372393570 0.441201328602353
-1.00525035582210 0.809957548600865 -0.932660137795232
-0.612237692169082 -1.294803104237794E-002 2.545950143353149E-002
1.08805994680425 1.10558709812979 0.226061165634252
0.765690972676056 -0.799604550616154 -0.617806030238089
0.425378837548592 0.386562379924724 -0.168830305397500
-0.270551917332168 0.239545929104781 -2.974564187907621E-002
0.230770620010082 0.421654070255031 -0.195127608538500
0.300773628538218 1.35853467792764 0.870448099080306
0.707687309287736 -2.42717590641441 0.528749495815520
-0.104840133894270 -1.48966886948092 -0.357824508432109
0.403498015197935 -1.114688829026794E-002 0.225037924380494
-1.031928309296930E-002 -3.34174890537902 0.366326591405215
-1.06538829713440 0.343564995117003 0.995740706708399
1.55795024804412 0.877519308920435 0.311806182191969
-1.56715950341407 -0.611357750280493 0.683867011671818
2.66150608184009 -0.176202455775327 1.45707469562225
-0.631863511103928 -0.120712955895536 0.718825856248728
-4.703000474044670E-002 1.56271569760547 -4.98839191868773
0.694808595675395 -1.04122400767205 -1.00753475680254
0.445947726008671 0.638229221616899 -9.534874379432491E-002
-0.443550260842369 -1.34246444607737 -0.900688726918435
0.400139233136679 -0.778624866187892 -0.580315215927402
-0.783571640904886 -9.258443692329103E-002 0.430986391700705
-0.530159337383544 -0.584907394759902 -1.41284690397646
-0.170391453729362 -1.65599199980292 1.98519985279224
5.071825339658721E-002 0.929947121785843 -1.90184846032521
1.15515224360932 0.234632620293962 0.256559024054291
0.623865506042951 0.348662761540240 0.380952203764724
-2.00824358805903 -0.820801978486281 4.404546575671626E-002
0.729461731146376 -0.687344801650030 3.931386262869423E-002
-3.22763676182543 0.503228793427956 1.90027465426291
1.37130799785540 0.184715486146905 0.228048174850865
0.222640413687596 -0.267979492373695 -1.29259842403300
3.690214590704269E-002 -8.964913537208306E-002 1.56854313496024
8.955596890900869E-002 2.72472370720438 0.839288803483288
0.963892790286946 0.993935067358356 0.113512711827908
2.61464946802080 2.25609408307136 -0.313523151492475
-0.518753110661812 1.11319485290456 -2.59501363664730
-1.69873294295496 0.343080805608755 1.68918549669163
-0.171460945266655 -0.371304112808886 -0.268525758743496
-0.389452476876722 -1.59205375632445 0.927032529028526
-0.897640925899529 0.430873975877586 -1.32099404482762
-0.421911589957456 1.66560870997664 0.443002910457498
-0.445824456204623 2.24222196264703 -1.07418597758200
0.653190471360585 0.368564181652211 -1.10488635557496
8.813654788274625E-002 0.820487902962768 -0.616653861115861
-3.40435675211694 0.866245404332178 2.25466546751116
0.879083360772000 -0.896121755202828 -0.455672453502269
-4.846310348954894E-002 -0.720002128618012 -0.329414544543409
-0.128729358114122 -7.433649178605099E-002 1.10944693136650
-1.53231922020405 0.984970139137877 -0.446233865714543
-0.236013494276104 0.713402105567501 0.172528276306212
-0.582869951297013 0.355568027104779 0.301572743377872
-7.162460474418278E-002 -0.363683354138972 -0.443304372822243
0.736884631164875 -0.234737087038217 -1.17049163841874
0.253475515090905 0.343874247864292 1.32822213948295
0.828410487207712 -0.946443491394683 -1.07202963424072
1.22402383410848 -1.30285145628355 0.628032821751904
-0.143641445388601 -1.04929664746012 -5.339098177964883E-002
7.425801100343368E-002 -0.431221924159541 0.235040779836248
-8.380424368680400E-002 2.92703751134214 -1.48347491200118
-0.306046505042669 -0.205027411973572 3.21788790847574
3.60131996186316 1.50847420831059 -0.354243094735755
-0.253874853224191 -2.554489238770260E-003 0.926373727229378
0.845591880125681 -0.168875694989037 0.532933372278595
-0.743513326833192 -1.29213989340728 -5.925181958515026E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
2.60113712093031 -11.1363721899087 -14.0312835695203
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.03832349167360 -1.27992502175119 -15.5273509362505
**************************************************
Configuration num. 200
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.122593143574533
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.86835448445475 0.269205988175951 1.361827440612709E-002
-4.366523828798399E-013 9.83782362362989 -1.302139781254532E-002
-4.339664849668524E-014 1.086674286966492E-013 13.9540066553493
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.51610877802161 1.72468147482159 13.1811840855483
3.38853720238448 1.08059966815399 5.19230152828207
1.48770530041771 4.13789438722563 1.40829448451018
3.74907175358902 3.46742588297645 3.47299427594366
0.778832640888842 1.86205645371332 6.90526388227837
3.99586383906590 1.34319306106202 11.8560750596614
1.13603475564679 4.25682791264699 8.86186591793819
3.63869634643579 3.73338683113565 10.4799146570499
1.35963706505584 6.71998002193384 13.8315093771733
4.05705830347325 5.88430117077394 5.14729946028164
0.931176010362117 8.86511812841504 1.90541339355860
3.33872708461099 8.32188399223507 3.51593656280054
1.74651873157863 6.47292641443443 6.90593532587631
3.76647207318442 6.20516897810536 12.0601489579849
0.546683719643630 8.95854927080811 8.46999434610626
3.30795349431125 9.60192772112738 9.67288299394709
6.21679450392654 1.62413211456529 0.102363933966951
8.44800269015232 1.39326726035359 4.85546844565873
6.18404326389707 4.23235445129483 1.67446933987154
8.76903516830506 3.25790771626863 2.31400910968470
5.99968562769258 1.77100858060936 6.82905317862021
8.61324931733704 1.04929032292910 12.0298662075553
5.91464202877051 4.46699988243796 8.57917452093707
7.35901829351538 3.53695211085312 11.2797018725736
6.05330524899032 6.69794043978516 13.9474500604552
8.96185203381002 6.23768521115826 5.15997594969895
5.74160075630234 9.02417575822809 1.93842404434406
8.33720503688489 8.57192395268214 3.40093999077600
6.36300903672720 6.73108990526177 6.52137006196896
8.52739114497241 6.21530815364732 12.4176810532533
6.08015689516021 9.15966016199805 8.67741321328942
8.23242853487024 8.43344949997908 10.4260855468194
1.08183178277689 0.652684872118943 2.28502942890602
3.53492859351382 1.92808335706703 3.88163358460442
1.54910210408588 3.32676812715248 13.8815621079854
3.55961425623746 4.39922154496011 4.84271742817346
5.31217016056036 3.65672926291314 3.02608640641623
2.89043609560280 3.97644753009325 2.25998918921567
2.07639632440813 1.17325174718896 6.09777133821838
9.57489066928695 2.26270494041593 5.65245527370608
0.332384141602346 0.612182625696568 7.91736704359815
4.56646137087280 2.38323800779587 10.7822516276286
0.698725548614002 3.14574515958497 7.80850029104184
3.63589060992948 4.57424423085988 11.9184279560859
4.46903233883849 4.37139553161168 9.23914402835625
2.14328966413790 3.65782927889009 9.96635939777473
2.49512272193772 1.94652593339123 11.8393127229952
3.862969195089296E-002 1.22914656089792 12.7562721649371
1.29198002266752 5.65938355668579 1.23920466522123
4.09646403631020 6.97397001448147 3.90270396276209
1.17161852014237 8.21908519036628 0.418723254730401
3.50969850222893 9.38404364777247 4.71317057067318
4.21125692474939 8.86645428486942 2.31343497702615
1.78291165076110 7.99174548662508 3.13004611463535
3.25787801879003 6.59666383950965 6.31190098571012
0.656101084264087 5.77728920162618 5.87984066220794
1.95131314302361 5.50103588654949 8.20198334419945
3.13470274981632 7.05326881925321 10.7411277156715
1.12537381179545 7.86244502064082 7.41426564842883
3.76357775772831 9.67491376862942 11.2520229298530
4.44620521502352 8.67414259804882 8.80662516572099
1.76284777860385 8.97175311379712 9.55585797132262
2.88034762070614 6.60798777518719 13.3351379506733
0.122300748690598 6.43489393417080 12.8620178798134
6.09642698950882 0.670848290861705 1.49480993443744
8.33665262197381 2.11364792668352 3.34129756969125
6.02069586755020 3.24086043571611 0.397467062351042
8.56209664410820 4.73797885043840 4.69922008999429
0.429292121049476 3.49945812249213 2.48614506185899
7.65573444979140 4.40701855803196 2.37931049721526
7.08002076577866 1.52200914440041 5.70715410381289
4.66204505432125 1.41519089154587 6.21132336961009
6.23377864768373 0.759425697303604 8.03568186631868
8.28143292084000 2.18044803004031 10.9075903809840
5.98916205473781 3.35210815575322 7.34654906661853
8.43597149885888 4.57893486835146 12.0915697240166
9.55444797553076 4.89322138240585 9.55149213299655
6.84472928927034 4.07040479009496 9.85387219426675
7.33340586121516 1.08821202089275 13.0841829575080
4.79075990924119 1.38164122976364 13.2480930194105
5.55506169906857 5.66809446264953 1.18455428501456
8.99581938705806 7.27854509293644 3.99335122069667
5.91673983859121 8.24060960286045 0.492522273364531
8.66952427757459 9.67790099410501 4.63347427561150
9.12423833806801 8.99951346288885 2.05423963066815
6.75004952537971 8.48656822036563 3.06272713527265
7.93853034363716 6.58678448555699 6.36748950802585
5.65195961706433 5.73341701144126 5.49319165474000
6.16373000326272 5.91197136008657 7.98476809527683
8.22449174194922 6.88189117272964 10.8977462979924
5.83706629286259 8.28532806451037 6.16574006730225
8.82417835621437 9.38365272828810 11.5515690434664
9.14349540454506 8.41847121962904 9.13220946761007
6.78885941198874 9.17678312410336 10.1458535171703
7.65701464444881 6.47448747200773 13.7483149777223
5.30205608154683 6.65497881478354 12.5112666749619
7.04280112616895 8.20547512833713 7.92131788970922
4.94128069512555 8.27106656021260 5.99225997015109
8.61116582435245 2.50018337328871 0.978751703033522
9.24345113691849 4.10777971157252 5.02249845835522
3.43177980490125 1.02896205491987 8.77284236077250
3.80370828731968 6.91962065387184 9.90225644698429
1.93285145025294 0.910922678637075 2.79430316347487
2.35918379680396 0.764575244973233 13.9380242201335
6.40192361156494 3.38258775145801 12.2787595095891
8.90339538734728 4.20764583942556 9.43394509207293
==================================================
Total energy (eV)
--------------------------------------------------
-777.234183170713
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.02102907315994 2.41301975083109 0.252964946097590
1.91871024144043 -0.981695375293708 3.28434695254249
1.03589335629155 -3.62757592770366 -2.854531548070569E-002
2.24710340055142 1.69990845260523 0.267818171311499
-0.587881128489943 -3.40731247339659 -1.46340577369031
0.187209091698694 -0.637519805128564 0.775281770092673
-0.415762274817713 1.42584208350440 1.35465349318974
1.36311293181128 -0.164850643212778 0.775203902865355
-0.248590421203742 -1.44127142166906 1.92919390445282
2.12612253690801 0.195862947189978 -1.92705856275554
-1.30759392854969 -0.341341348436365 1.32965825190877
-0.568557145506284 -0.878397375103629 0.451531448403722
-1.73895025840536 -0.450622988692594 0.451172301333645
0.151662347197654 0.565126569936446 -0.786216800287276
1.09913667657259 -1.54018612872165 0.314265740788549
-0.625587341939448 -0.708713897500699 -1.84294657460113
-2.52392429565134 -0.956716735482131 1.35457576397127
-1.12180661096595 2.17992715832345 -1.31379426024519
-1.33704313869465 0.101338082018045 2.55221108608856
0.225279901362846 -1.68288092520101 -1.18051495760923
2.21535026140736 2.58184697891911 1.55481212224642
-2.24246392723408 0.573450233287032 0.359405118277308
0.177151008289665 -1.96824640704127 -0.762193446952080
2.84979734641630 0.774422300227708 -0.105696728962769
3.547038930302543E-002 1.01711688074878 0.965293542855344
2.20652776261479 -2.08730060495568 2.87151676705297
0.830837917921111 -0.421358420532085 -2.83978849257208
-0.123000412460118 2.76564051862953 0.355906350193961
0.200169922195908 -0.433060206065487 1.63533705278918
0.336747362364553 -1.98462317040924 -2.18943438526340
-0.355428430774033 -1.97536584508164 -0.563921652518064
-1.26161845142497 -0.620882383560767 0.115529930081172
2.09655398690503 -0.505631341366563 0.350231496847784
-0.928788967667502 0.523318413270183 -1.47902828086428
-0.537351769358898 -1.33079336849991 0.900344829828434
-1.04238330017207 -1.17702453379567 -0.883257778417512
0.327715021948511 0.347980387176960 -1.40852006214108
-0.989120768524189 -0.107369064272941 -1.17716150862210
-1.09529304858648 1.56344900073586 0.924707182195014
0.848391076541050 0.123340306372795 0.976644624394200
-0.503389521459362 0.435405832856087 -0.575335520684842
0.680608241660336 0.774816367954016 -1.15701114513994
0.619902249186146 -0.581919152241724 -1.52507478440943
0.622383704311097 0.462018458121269 -1.17478435038875
-1.46712386504911 0.836846477821665 0.343987676625868
-0.979665679590681 -0.475540044330384 -0.392250578925116
-2.19841909972867 -5.220689947252985E-002 1.75017383085473
2.56707724304226 0.780981743993616 1.61531635319742
-0.776184203302997 3.79621091802662 -2.27682732329459
-0.356570154413393 -1.74682411273865 0.748665689190807
0.362872850871809 1.54660203054897 1.21280484121837
-0.373394099342912 -0.245375522962871 0.578875294330143
-0.795504254490522 0.893780079239673 -0.853082070702793
-0.569056348181534 1.44802938812926 -1.59046650465441
-1.02704962269250 0.711005854395473 0.918863536411320
-0.711795887454474 0.684851462324812 -0.796284203120172
-0.563146006369490 -0.312612936148401 -8.648479276376039E-002
3.22500582513221 -1.84628283301729 -1.34572520424746
8.033599170086708E-002 0.658536169934019 -1.18086086165831
0.557601973787419 0.210664004192673 -0.529941080885431
0.996838346212058 0.496586202497450 0.537773508785319
1.18210678823165 1.25242457892290 0.641571927844873
-0.698095612830335 0.165825513189544 4.838053992894564E-002
0.972160429626969 -0.276991443111422 -0.531849109847210
0.538950000675076 2.78634727123434 -0.968178042105289
2.203601465154983E-003 -1.39775519054980 2.45849060756654
1.01073581486858 -0.876384796073618 0.711828091735150
0.795962332736322 -0.333983925716170 9.898170975233733E-002
-0.200671452084926 0.316553725337666 -0.320853905528477
-1.13776783421966 1.06948962818277 -1.72638578847984
1.30279320152713 0.238873484940753 -1.01372739519865
-5.34501618750881 -0.963174615362335 -2.68656883255131
0.418200976801163 0.396263448917351 1.05439482013934
-0.710551745052134 0.331995827528187 -8.824098118428951E-002
0.478112007613856 -0.365548013076937 0.652059062976972
-0.751192539001611 0.348717121916178 -0.383152434412813
1.70730161216176 1.03257689259293 -0.292104088473004
0.914138802464927 0.396060340518889 -0.474736566743790
1.55991058406910 -0.219103979803911 -0.522967462234540
-9.570138330555714E-002 -0.481630991050228 -2.454205587611456E-002
0.308593832482512 9.768892112041358E-003 -0.550801502439628
0.177630966594182 -0.856384714036151 -0.712095075979010
-0.177999365603111 -0.571386110407783 0.712109020694443
0.146685538679807 -1.70070980726469 -0.929086644406722
1.26298996816943 -0.312284306879010 -3.045533343299393E-002
0.496514441472418 -0.320503662400720 0.888644121444507
1.19602865903550 1.14668471956491 -0.444915970290170
-1.10617416244229 -0.281843442526678 -0.574719485624392
-0.122834217391607 1.81543802502742 -0.410594145177549
-0.679813243410043 0.204454181294374 2.10834838838074
3.42869997708966 -1.02144175917825 0.978903304506007
0.985008645151958 0.184773030286956 0.839465437033651
1.16847646537217 1.27854233958839 -1.58349893227233
-0.162979303393456 -0.537581481756856 0.322331570293522
-0.581561680445611 0.130033544590918 -0.305825156027232
-0.646372758071253 -0.910409181713146 -0.684748092208289
-0.747192713937363 0.622832712379385 1.03573356979604
-3.88866813165489 0.439285479687154 -0.987345554929141
0.275190569711295 0.695754497447285 0.592528904828553
-0.327927711278658 -0.151471691424494 1.937195554779767E-002
-0.461001440602586 -0.652374274711378 1.18197473108998
-2.13047318007295 0.509139422117710 2.28452932429448
-1.50151457960898 -0.269980343747385 -1.20572497742081
-0.642366438523964 8.251748444709833E-002 0.224369165075677
-1.28080610589917 -0.319186213699415 0.454614628292415
-0.783848805485739 -0.542722991724151 -0.228616137519027
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
8.66805579252104 -0.227408413408735 -15.4482885929207
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.18756995202878 -0.545921088807618 -5.62294711547904
**************************************************
Configuration num. 201
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.122593143574533
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.92550689012684 0.262741182149689 -3.327861645412727E-002
-4.019534695753470E-013 9.81223418713867 1.537858431679095E-002
-4.328943447036525E-014 1.067871577047562E-013 13.9388259848901
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.49330294095309 1.73297328068884 13.2645750368783
3.42152360697478 1.05685517524597 5.15813464151369
1.51050025686941 4.04120557098192 1.49770129645175
3.87105978468028 3.48329233122805 3.52120013345715
0.824317018976416 1.74980313383844 6.89207627695128
3.90796051711997 1.33309081632775 11.8522514819791
1.06975992846386 4.10524410052537 8.89384733738758
3.69168699252271 3.78648982043668 10.4714897355279
1.21768801762872 6.72755848476716 13.9084106762929
4.08834415581517 5.82469384000864 5.16355235200713
0.727052361597199 8.86187000068350 1.97153378409267
3.33046906356203 8.33916240003509 3.41051341432393
1.84394737018635 6.34098668078878 6.93522124431452
3.62653127393746 6.21739532088167 12.0901647210885
0.612726641815881 8.82429283974880 8.37885456804078
3.45605854502755 9.69377589388297 9.53020665118564
6.17351702140334 1.46883235823460 0.151568414645819
8.51743434841897 1.47337873889289 4.75643346518786
6.15371208977940 4.11615453059773 1.61844162226772
8.69175201514252 3.20933540796885 2.25065565370145
6.08238712577939 1.75325796619297 6.79242986626420
8.63931697569944 0.986493549688197 12.1518336119784
6.01917970796484 4.47891128821452 8.55652030562567
7.53819126499728 3.51697105601031 11.1780706187363
6.11643868379330 6.54649090805004 -7.202668688981343E-003
9.14100281244386 6.11900268366520 5.24367983871395
5.81223315027487 8.91312183460103 1.82974300498984
8.37378729175625 8.48947504104618 3.49059516875792
6.49702230784054 6.55808900381554 6.36604660063902
8.67653769158036 6.17526370539278 12.3397969041345
6.14419750208284 9.00652700028515 8.60916069647023
8.22736728718747 8.43450812998691 10.5167743356919
1.01311312219915 0.678961503276837 2.07817530629771
3.43217222252235 1.89697138473907 3.78330088145929
1.32130010058093 3.19977721441761 0.110664097681153
3.38192885201145 4.44568998362395 4.72032334279932
5.42827271442320 3.58832005126134 3.00167343611412
3.05835141795678 3.85554439797555 2.03216991772885
2.17740376944194 1.32842514546725 6.20208279250959
9.63748168871349 2.23312545972904 5.58331144635816
0.229911120424312 0.431992361011320 7.74735923386543
4.56523173878944 2.44605368577030 10.8013737350245
0.916509238540117 3.08128324301002 7.68335267638885
3.67244560518970 4.66844331771891 11.7488769922404
4.53315314132554 4.43909851755544 9.20521818999591
2.14643220172203 3.65897394039675 9.94781406379283
2.45879754107567 1.96366013362100 11.9736924145414
9.90387637678793 1.54281133589750 12.9263360799105
1.24516363606356 5.66127969081398 1.07770420581473
4.05130276452390 6.96696258869497 3.97872665077705
1.04059962186942 8.24545146079752 0.582018825266014
3.57224123673302 9.27193224152814 4.70960351797501
4.22557385514164 8.90204227742876 2.23515054062991
1.70780258888129 8.08061086306801 3.05401896684000
3.41717282523888 6.46421956764007 6.52985739757509
0.748098141836933 5.72499726003482 5.89002771151946
1.74717158331941 5.42313008557524 8.21230698715758
3.14014289674071 7.02454223821482 10.8324880793079
1.11307812593485 7.81209391707268 7.20122378416050
3.77308215113765 9.75852094654357 11.1222104537380
4.55180004739937 8.73061749391660 8.83905293406471
1.87804188569427 9.07774642598616 9.38270337221162
2.69456401722910 6.78885223396497 13.2743230265775
0.283898744068127 6.40807423065906 12.6297097628263
6.17422207328454 0.680643189376723 1.54927202775208
8.25930975348835 2.20170701453529 3.41631545770579
6.20897958031155 3.11279017146005 0.421964430824734
8.73280244254045 4.59034603936756 4.71977654697349
0.297812194621622 3.48953652196124 2.43882549240316
7.62600099894912 4.49183210932544 2.10550025730426
7.11501982141665 1.56751142202935 5.59591163209387
4.63248492229070 1.51903650320742 6.16471814073925
6.41863605558539 0.743538064076032 8.00234261713303
8.47294961984541 2.18140729264675 11.0189776879657
6.10666180718803 3.30946827996362 7.41790224310214
8.56835203198064 4.55408339615214 12.0801210268590
9.68493085224351 4.94459994632462 9.60329827404519
7.05188602391901 4.12325759954602 9.72145261000250
7.42494980885100 0.900991313199827 13.1958265379034
4.71527600632318 1.37250532881388 13.2992093766886
5.49965410762111 5.58912835878696 1.19689843044801
9.01335375905184 7.04994524332220 3.97234889065839
6.10503835699032 8.12834179318070 0.521026097750714
8.90199053017708 9.65164901391313 4.62508635668099
9.04026599328801 8.93794838417259 2.08138935192632
6.80617912785793 8.38587768831158 3.10158785091832
8.03459998065297 6.64274393014789 6.24589911375688
5.71594448452463 5.52300158219930 5.37541416793173
6.26760230425808 5.96209629913395 7.90770831402927
8.12710841847646 6.88363448909259 10.9803130321310
5.99181881309232 8.12587428930145 6.19768875228698
9.01628382544652 9.29319737549439 11.6357378429760
9.21380671388799 8.62078115716501 9.14470301901713
6.72074678303705 9.02680559930356 10.1893534433999
7.72196073278377 6.41527352636162 13.6649533313920
5.24644684393980 6.44948296204973 12.5024308011325
6.84698806242959 7.97293942897942 7.99217903888849
5.34071806290473 8.03481464897249 5.49323747943154
8.81058715549173 2.24477504414573 0.997921352544294
9.29084827184715 3.68397146738998 4.89870454280331
3.39575148602150 1.24130551400290 9.16497825560210
2.79634889787606 6.71465299672374 9.84815550437127
1.84830903360133 0.951973125448156 2.53025106835893
2.14667286362423 0.665347811791704 1.411866434688802E-002
6.26449746753888 3.39716334497836 11.9983501126483
8.74934424385470 4.74247635050995 9.32760379849195
==================================================
Total energy (eV)
--------------------------------------------------
-777.835789127112
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.780950152583383 1.24107927103908 0.980077348559939
0.698806570505870 -1.18067388825574 2.42030842442608
-0.418626525280360 0.567744119946980 -1.50359505264622
-0.477048005117782 -0.713696628388825 -4.06222238095481
-2.76861146272951 -3.42612396825545 -1.06616320646469
2.15001113740372 1.19985519216952 0.629987853494359
-6.594256499871110E-003 2.03745244155325 0.228088978277068
0.332082209161568 -0.906145454422854 -2.76837985236792
1.14490800057903 2.48714010052764 -2.00506819604271
1.25107237404541 1.45568122554971 -0.274148005774052
-4.759491478679580E-002 1.49755533794846 1.44556074247541
-1.47998335641040 -1.84375602794131 1.22800270356064
-2.55088018249408 1.63523820221392 2.614528254869112E-002
1.46473045987900 1.19443415073758 0.980850515604997
0.834817218909169 -0.371597134048924 0.994483163990674
-2.79127410764203 -2.16574628681850 0.475237427098518
-0.632356803158018 0.887201834307997 -1.59959499357963
-1.67367225773696 -3.35336910831748 2.09010770526060
-1.21388864908468 2.49393711623276 1.85461344944132
0.767742787254615 1.493156858228512E-003 -2.25107792530048
0.518414838921899 1.59372915770993 1.02313313165913
0.840614855035560 0.283508951376303 -0.476868186911062
-1.45863229789178 -0.421723747861018 -1.07794856251093
0.339692014685733 1.41171185679066 1.61621581942515
-0.782338058939019 1.05260803494955 -1.06379708821549
2.01512315587306 -3.33716485993438 -0.652570215302298
0.849523560799456 1.09315587369186 2.52063039146485
0.868044356016333 0.538799403455086 1.00752610652441
-1.68655376320175 -0.556955874932902 2.42716364436988
-0.286051008642477 -1.53729554583733 -6.652189113089288E-002
0.121283833586799 2.05276043625746 1.30026227834294
0.665243439579561 0.313923794969379 -2.27573404538424
0.447735212366144 -0.375494870605197 0.665729758329521
-8.301764420324631E-002 1.27512542485706 -0.123628580397220
0.764846789608925 -0.607610697226931 -0.374640445224294
-4.774444495384116E-002 -0.566816105434766 3.495648560093404E-002
-1.32055758349910 -0.184314607769031 0.573999999211214
-0.463800645981816 -0.126275801181699 2.07258694915823
1.44616692383667 -0.513210682039624 -1.62198384405459
2.17785795330739 0.733979751259139 1.52626547331601
0.101342838064887 2.96235800895821 -1.61833507289165
-0.104492168719118 -0.667117524970198 0.257087765343264
-0.493692347410443 0.357570265454433 0.292301367289420
-0.418451562004307 -0.268784289196815 2.04662145646829
-0.581385032775823 0.303024948729852 0.399766779401996
1.03667602317447 -1.07319248436552 0.898267125711352
-1.94062132157566 0.619778507461536 0.571861126426876
1.14008652911968 -5.930499206924152E-002 0.548832337775124
-0.252568593782679 -3.66355188945728 3.18070455394781
-0.645444656410923 -0.759312688643624 -5.712344874142618E-002
0.264466298129504 -1.42103578717264 -2.65888128654804
-0.759221623810637 2.22785693822789 1.15322560325216
0.592778904478317 9.831443407845869E-002 -1.09559603895231
1.69538066416076 0.553792928150227 0.605079932284746
-0.143806510830448 -0.607550381019215 -1.17833204836838
-0.122767112659602 3.927986857837118E-003 -0.982781531157816
0.694526901249477 0.103758813596530 0.932425959075796
-1.53892633479450 3.035539173448695E-002 -5.15265627197678
0.684285550793151 -0.383506524985307 0.113810565956318
0.635164622207575 -1.16450627396307 0.567738865518388
-7.220002861073858E-002 5.656890360154163E-002 -0.998349989694033
1.52430627683131 0.240236121280831 8.981318792546190E-003
1.26986215001752 -0.442845601283006 0.193995076155865
-1.28003584621554 -0.248980124238605 0.218944675875281
-0.263105453907450 -0.227106443304166 0.383487494623819
-0.336347255934240 0.540595154667418 -1.44333742358325
1.204431191837392E-002 -2.22188336210087 -1.12920263434859
1.41519061531919 -1.25400350870395 0.765879215218795
0.749377363534279 0.835155545428216 0.811922459847546
2.18436749465601 -1.11874249107908 0.192958369380430
0.834414370500790 -4.073098924310405E-002 -0.614173463413188
-1.25242844473751 -0.494000781250177 -1.08659039521279
-0.329505893538602 -1.36882323781812 0.615532121360259
-1.24336449187452 -0.693770286118932 -0.498670055422349
0.251120774891752 -0.847644637434522 -0.567842280000896
-1.02227361676911 -0.492850469132214 -0.993076391359759
-0.873250436830121 -0.729746326185862 -0.615135564084715
1.90357130344214 -6.906522856747312E-002 0.985671754284831
-1.46180571314870 0.413298333777587 0.441646425178509
0.395709794488628 -0.862702130129429 -0.612758302165501
0.518997696435074 -0.280696567715402 -0.931640670757818
-0.356376264146067 1.99048113887670 -1.61604034795985
-0.413699068638431 -1.67058814890783 -1.52375473752385
-1.14097305238566 0.119267496843445 -0.930855817882623
0.594608796970619 -0.183355492436778 0.305628684372205
-1.59621737996669 0.413494568437250 -0.316165291885398
2.21524502114796 0.176296324035827 0.728698908714158
-1.27569583369037 0.592158640624568 -0.173949751685999
-0.177789460797338 -0.779282102040873 -0.199245675782551
-0.126113491583163 0.524877623898568 0.108918613084468
-0.475004536712067 -0.735855757596023 -0.619290504864431
-0.631839767661186 1.06966309588004 0.526624910606132
-0.975351339182993 -0.913662196630926 0.965354640429103
1.07628153778638 -0.121954666848561 -0.180730807893973
9.556381340193075E-002 -0.198163225767009 -0.495926482143300
0.170320906450165 0.328563445822577 1.52497571543702
0.998205817157321 -0.280803489036144 0.214968475548503
-0.850188207094392 1.00290656486178 -0.818567662129974
-0.566016759926283 1.26946360240240 1.13155936960703
-1.15786177864448 2.97097877960499 0.245483111138381
4.588938723620237E-002 1.14225139375812 -1.17677806263558
1.44224556205444 0.784879177155877 3.75184004020256
-0.535894780103960 -5.580575497784149E-002 -0.430495280637761
0.460773043304406 -0.324876822203883 0.479060268189411
1.00708809466311 -9.320270836297820E-002 -0.502769511770410
0.728886769320339 0.212229592069330 0.209687472056926
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-21.6611308110427 -15.8663079577112 8.49965304702456
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.16953692207673 -2.80503298478921 -9.39318396471383
**************************************************
Configuration num. 202
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.122593143574533
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.94951414769033 0.244375055422183 -7.497202122124942E-002
-4.264372912132939E-013 9.79691139255456 4.940339859567743E-002
-4.335200522944840E-014 9.861567007264925E-014 13.9444660246060
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.52806361169003 1.68788355706411 13.3436194217223
3.43691850424140 1.03558179850658 5.22749046493829
1.39935346365911 4.01454827644248 1.48716791429280
3.76443737212256 3.38551431971043 3.36270721593889
0.763942317697836 1.64182730198938 6.84509612355646
4.00574211021079 1.44060358081740 11.7773674831567
1.11323465545083 4.13468819683114 8.79623369350723
3.56566447423343 3.79066061836192 10.3848460640256
1.25652054583295 6.71302468712401 13.7681673917068
4.04238347283549 5.84750340334056 5.27651887646906
0.678114891846107 8.79478135373862 1.98958925581778
3.36777547077390 8.34246390881181 3.48101176320212
1.63404499887778 6.43654385765218 6.91815419980239
3.67372491653678 6.19257477596989 12.0659815998481
0.620748885128817 8.90837767943859 8.54750455358106
3.46139520960768 9.69009428976316 9.52535234546041
6.11064267141048 1.43976956321308 9.197929926534250E-002
8.45739908541118 1.47376804594304 4.76124517548666
6.12041795184010 4.12148760205771 1.60221872186096
8.79569466177265 3.14720374396063 2.16331818323003
6.07153902862001 1.83195020289396 6.84093956930396
8.70974023412109 1.00487199016487 12.2071990383952
5.90835535259973 4.43374801521551 8.59931569016156
7.55853652530816 3.48323622195874 11.1700038108259
6.21053621191903 6.60542356280705 13.8596561695486
9.21154374924231 6.01451342611454 5.21913439197645
5.84333826539939 8.88254908727015 2.00198442883659
8.36397524370926 8.49235122136178 3.51129907880311
6.61557939700950 6.54529414397421 6.51976039857062
8.66067274745030 6.03947163302629 12.2607190466742
6.18200900757725 9.07184988122041 8.62928648561718
8.25810094019128 8.45666212476757 10.5098038702472
1.06561346276976 0.610941809955793 2.10874804095379
3.36920646599381 1.93380198339824 3.91091138662754
1.37120330318037 3.12284233027446 0.127365795375174
3.56386397196368 4.41904868006829 4.68493505203478
5.33808370610495 3.64500387820531 2.92662338747956
2.80287870661688 3.76729953278681 2.23240387207487
2.15267100571105 1.18238902542455 6.07523271297148
9.60870482995975 2.27148338083700 5.54487124379218
0.129773643767647 0.460321224198086 7.69651940853997
4.75829762135823 2.57116730298473 10.7617030454223
0.870160844389154 3.06581608357695 7.54916790391064
3.56370515132301 4.63122216985105 11.7357190239714
4.49107248223991 4.58117482941207 9.22311489515657
2.13065246120011 3.25336478450353 9.75722930092175
2.54172312260502 2.09540038926595 12.0885480550455
2.332857195681225E-002 1.23656894955817 13.0977304095315
1.36880106066055 5.61570621610882 0.994340066194508
3.87519984138693 6.91199554433253 4.08493748021253
0.975754046371267 8.14840519126392 0.521064507362084
3.61387971849665 9.25676462374861 4.78895440238144
4.20546612478721 8.89556967652994 2.16589571411432
1.74198062252939 8.18329050075003 3.10113901998484
3.14531003885181 6.46875533432644 6.50289649295838
0.812508685485956 5.73120439589815 5.63961235208236
1.91405318930803 5.42457420371705 8.20476461424017
3.34469361646778 7.05789881250554 10.7438965789085
1.01918991331329 7.82783496731504 7.39404608718464
3.91712103075707 9.76171156009029 11.1282815897218
4.54752010990704 8.84720825970853 8.64290000106030
1.85558491095979 9.15827009081747 9.59124563319278
2.73933571383465 6.76366742882027 13.2127135302428
2.794890024269530E-002 6.48722849028616 12.8234136256913
6.28893887481858 0.677484067322463 1.57815857364003
8.19857800578204 2.25254644261967 3.41495471894084
6.15654905132443 3.10336313348943 0.392530785554276
8.75427039322304 4.49378392270200 4.88921202803900
0.197673240656608 3.68011077978596 2.59770129529318
7.66436431220220 4.39652593862341 2.02506213486893
7.16410344177558 1.46142437495739 5.78494891042338
4.72635052271356 1.55681597134301 6.07212862830201
6.47416380883999 0.708737414824364 7.97451893844293
8.31935245939834 2.00158238513690 10.9005580936082
6.20190052551726 3.37717877443814 7.37733220749839
8.56932542524630 4.47249475330471 12.1800060270315
9.67624434272846 4.81429245074000 9.57883450799097
7.23589620549372 4.32047716722974 9.75022246300958
7.30527100515828 0.951777414214544 13.0582571250724
4.76858690700006 1.20289207443202 13.2516398249039
5.57831973305940 5.61866850143385 1.07906236995384
8.78627021282169 7.03632983062599 3.97498321868912
6.15447742391713 7.99582893150592 0.691658512116210
8.70478500165743 9.68931280275944 4.54332642514654
9.03479954523157 8.86825520821847 2.11516461018679
6.72851700921622 8.36224641282025 3.29956995821557
8.26875665603974 6.67505362775075 6.44665541821660
5.65672343293239 5.52232124624249 5.49392907697006
6.17914102174527 5.90699319745355 8.05222459310445
8.17724389104052 6.92787173226387 11.0045794774119
5.85730830242682 8.01551182037154 6.24808682961515
9.03817069666764 9.32175106414231 11.7003711352871
9.28935013068028 8.49081551528877 9.23450504282894
6.74031395564385 8.93664490347303 10.1840774623867
7.74283580986083 6.38284676384847 13.6055752229900
5.23753821302390 6.31490967149742 12.4845350108209
6.72920732556495 7.92567948906952 7.91971038217761
5.13277919377403 8.14897404709701 5.67522899088337
8.93781127158429 2.29236676527754 1.03290317020933
9.10730603966912 3.58666586712842 5.06077359988951
3.64995583510509 1.39032213979390 9.10173752034834
2.48391713857300 7.52515479134928 10.5801291872452
1.96446415850051 0.821315275545753 2.41542898338365
2.27319630675485 0.629657275797032 0.109926536386835
6.40252294863285 3.56485198898943 11.9100825965799
8.75938646055678 4.87684011119791 9.08541013205449
==================================================
Total energy (eV)
--------------------------------------------------
-776.893298991836
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.66041714626294 0.330785723222833 0.588024821228585
2.73582738207085 -0.844858014977148 -0.377991875421301
-0.621971549068203 1.68947267706033 -0.429162576761286
2.71615496194564 2.36410923478807 3.65214578788952
-0.161429952769470 1.28694630380230 -2.51244483607551
1.43933317300858 -0.142345901978218 0.921371402981561
-1.21320838052613 -0.428868223039897 0.188897268459852
2.22478506771150 -1.22255184884617 -1.13113017341633
6.466751013479008E-002 0.456010741649767 2.36092025971458
0.935436072041048 -1.05479422900557 -0.867347842927944
1.97637456575850 0.483114014091658 -0.641376212120175
-1.20058233388760 -1.80502947457841 -0.288814026032931
-0.340884845683475 -1.84777085823994 0.379987738696444
1.59510711566752 1.26185961438896 -0.340371920114625
-1.21764239287909 -0.804231443729040 -0.193833941286352
0.414618960248240 0.946870288511392 0.608320208994178
1.69297093935572 1.21732635387737 1.87737581293821
-2.38387789362528 -1.46310265425337 1.06052044843780
0.698407165105828 3.09795869833026 0.438784667737740
-2.83202463942399 1.40492817724085 1.30529711323569
1.23807376491168 -5.189666869559463E-003 1.00292207465990
-2.20066953141293 3.757681504263344E-002 -1.22021842519976
3.85790261368111 7.069679294627512E-002 0.351984497782121
2.56014524887170 1.20086695773297 -1.05914674147519
-2.64514417782512 -1.51959964108300 0.141051274706091
-2.58384674020951 -0.763513646958676 -1.34491088313750
0.941385126980902 0.955271240594852 -0.847121518469557
-1.93852991197656 -5.647361581173609E-002 0.894020823729502
-2.41638201737626 -1.13337462343556 0.467089849957141
-2.00035859261876 1.10659569461974 1.21937266023324
-0.662116130109560 -1.27682868150534 0.430416421385843
1.03298822635308 -0.150404842159869 0.715880611907358
-0.871653048688822 9.690120850179944E-002 -0.324201102817063
-0.147790852381332 -0.526908955459794 -1.18779648780895
-0.121669906557363 0.598626575446103 0.955623549343306
-0.780027150499172 -1.22021428226537 -0.551707391584978
-1.64355368064832 -1.01440466147463 0.229828569747283
-1.52299868195938 0.532296881305811 -2.32487511236537
-3.00592299934578 0.247660176681101 2.28132466102739
1.99218463154755 -1.14993666290038 1.06467631441623
0.288076999243192 -0.831974460485336 1.06214732789171
-2.63829152561207 -0.666667849602113 0.581971727504558
5.570452135574342E-002 0.656111753724172 0.883112093915563
-1.28324039172632 -0.414714402026494 0.230275683243880
-3.02258102192183 -1.11695243447622 1.58806117656869
0.821285068582700 1.42028231686888 0.420337836478162
-0.505046607288067 -0.754189242547304 -0.106225971498606
-6.430060950324616E-002 -2.295677563042952E-002 -0.218212419347606
-0.551112734264364 -2.40981624642234 1.42415985781098
-5.645162226346143E-003 1.12008591181163 -1.63942916869611
5.653646301119887E-002 0.990354024953769 0.662085783836127
-8.700616682058449E-002 1.81848517209362 0.815935768586189
-0.292570362441043 -0.495164775600138 1.42999382728341
0.845248367791331 -0.228251510775319 0.251344597764313
2.72019145376101 0.282225423146528 -1.56794669261184
1.45701024779957 1.34129290214381 1.78602963018994
-1.74734764063963 -0.276125562180236 0.276119426317936
-0.792971262905789 0.448855705089331 -1.14789340859447
3.299816262068125E-002 0.600295244769102 -6.320470599838628E-002
-0.256287519662603 0.391108704628318 -0.354781591244240
-0.929171767646816 6.231620279602772E-002 0.432276537037962
0.994523654607220 0.237000786798427 -0.672670647274951
0.150479252929408 0.195447775934095 -0.114971741551060
2.05460951107354 -0.217895373916022 -1.17887148096367
-0.931316153866849 -0.618546773030828 -0.890487273414050
0.270110590008665 0.190199795516709 -1.12590811167156
-0.330299504583291 -2.93707029713901 -1.38041035535556
-0.784664753272491 1.92414502976634 -4.033122757255981E-002
2.37215557086598 0.540871224918562 -1.05428033006392
1.26409524052217 -1.38970908855652 -0.121913477123496
2.34866288835792 0.448474329680961 -2.45509865205685
-2.24891626075232 -0.493276889074200 -0.164365874037084
-0.296690471804673 1.53465876231807 0.330623888223605
-7.861067963415608E-002 0.906552026974328 1.04443405752749
-0.603356904272637 -0.889218399410064 0.777120287563314
-0.310905459740012 -2.55990339488386 -1.93647313493721
0.650994375454523 -0.407137175453831 -2.18121871145091
-1.63901376497540 -1.22728596414635 -0.678253952528595
1.00283479832999 0.215601947782397 0.147005218284063
-2.05381140748875 -0.249132847880954 -1.84239214740717
4.893921716943956E-002 -1.62731982789949 0.107126099189245
1.32962802703125 -1.37287446703692 0.906006338174123
-0.440701330873234 1.71469357771781 -0.117035038588474
0.678575626220909 -0.153921302818833 0.458568837989179
0.779220407887125 0.119203157767376 -0.748229156494601
-0.772899096678061 0.868840264760360 -0.891243505932205
-0.858507687454579 -0.858483725712254 -0.281352970942527
0.933611206947604 1.69996851817705 1.35845319643408
1.18555856217805 1.60136015357804 -2.36756892102409
-0.405558235756726 -0.448032135118226 -0.408532215659489
2.25896533092985 -0.403210197816369 0.944936397845167
-0.734715209777086 -0.268023644668818 -0.804385519563610
0.201098954234771 0.624717824022539 -0.226549464948502
0.450336676423001 0.556465512837520 -0.308131022639385
0.792848177773282 -0.303609676535604 -1.27003051991823
1.49941246526836 1.23419483389026 1.43103596909366
0.954111442292490 0.720188838854276 1.17279739473630
-1.68684368466854 0.195108366532592 -1.62924363819988
-9.007077035675476E-002 -0.370519749896675 -0.685358311370668
0.685168345171808 0.940030577398275 0.517844195895763
-0.778268863625934 -1.33780839165518 -0.420408642336273
0.818880427752558 -0.600107167373262 0.431039394479594
-6.705041759485129E-002 -3.776368403592155E-002 -1.096133531411913E-002
-0.100618855094147 0.205512522512493 -0.252065465856025
-1.53389440848978 -0.467485046555387 1.12833273180914
1.65335806819932 -0.274874919663774 1.27419218910484
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-8.42678316657852 -14.6367904454763 -10.0239774989060
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.26278010891884 0.539826566728227 -6.45581632965356
**************************************************
Configuration num. 203
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.122593143574533
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.94243426971682 0.242022458830802 -0.100298215616184
-4.294984667480482E-013 9.78764908000118 7.578307158415878E-002
-4.369807133328136E-014 1.023255361798543E-013 13.9468602532494
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.64785073167367 1.63616154328502 13.4361185146819
3.44629130510692 1.09402129500263 5.29096162919484
1.40328833947446 3.98328663564139 1.48040219337866
3.82409008797119 3.48752684184772 3.43505387429588
0.704151289650444 1.60134332196770 6.87641389391233
4.06875898793865 1.38045763100059 11.9605750639066
1.20244301819580 3.99132494655116 8.83419788261320
3.64942321171277 3.74509392932736 10.3877215647611
1.32499213341848 6.72148754751463 13.9300855694653
4.09261820818745 5.75888436981059 5.28842143991733
0.861941011001063 8.93420150579666 2.02647383134376
3.33212413727934 8.35301958047128 3.55527779844888
1.62214786967611 6.38034065157716 6.99628547969259
3.78978121534286 6.17513420389372 12.0352199009583
0.649854003115749 8.91422205848650 8.53907252603656
3.44165962537503 9.65387812096327 9.50037770653396
6.13760550296443 1.44285841185127 0.127503088934901
8.45760927746949 1.42208893925620 4.78266036763343
6.16085345924654 4.11026670016258 1.64354103734274
8.76128658230251 3.04568816482118 2.12622098058876
6.12261954022453 1.89371668108129 6.77462920263987
8.73700992943251 1.01851385153963 12.1470648146194
5.97758983121984 4.40845185968528 8.66454296762816
7.50203811286905 3.57747655333751 11.2368055952564
6.05338694526808 6.57561530718422 3.530712868640231E-002
9.12969104352010 6.02754390936774 5.22250477205220
5.85317541884857 8.89594828828097 2.05533739825583
8.34387265118830 8.45320702396909 3.55029493016383
6.53120613285479 6.53442404845418 6.64325223659299
8.71295224425318 6.10062263399311 12.3208389900907
6.06798510642003 8.97964616807077 8.57189964023099
8.26777732990731 8.45374785016539 10.4662706022145
1.11504370891199 0.741026419826056 2.06147097629882
3.48529691454930 1.92934586178866 3.90485739399203
1.28561139052493 3.01121574761160 0.194962327559757
3.53143702057129 4.29895025427529 4.77405970559296
5.42554800928180 3.61771201335401 2.99505365116047
2.93179060208777 3.77021290722197 2.11420916547840
2.07093253340600 1.12883466790983 6.05220845723276
9.62381137046100 2.24811295486741 5.58582497223475
0.108253005798818 0.428364652053844 7.71179929957270
4.58179764890288 2.38268275157013 10.6973247813290
0.778537603509769 3.02709609802937 7.58804624728558
3.49385744409616 4.65554222855395 11.6763455279709
4.44129444008964 4.51133824294668 9.16278076459952
2.25320656002232 3.31862959539395 9.90740014819978
2.55651877415644 1.94595068906644 12.0497791632710
0.141862958587220 1.06236776241499 13.1127015400357
1.03335430952286 5.51008532906123 1.10418496628681
3.74310108250501 6.75000972098850 3.94810344342869
1.00512435723571 8.24230307231925 0.581955509452924
3.68106221634728 9.34612221147532 4.69017461242182
4.23827244190844 8.94357042326403 2.24086034128378
1.80205997365043 8.17820661358057 3.03745035445042
3.13597202777089 6.44692002657854 6.44710322734564
0.788834210227036 5.84822744280400 5.70051528701044
1.71783085314120 5.36253991033993 8.27456928710357
3.45761658007590 7.09662945704807 10.7569766913326
1.16696515818511 7.79506248099466 7.50054205776704
4.03488054646418 9.71081891612463 11.1064469683637
4.44637683469501 8.80497240335944 8.49071333214546
1.88146067785858 9.13212817836695 9.58615044383208
2.83062331340240 6.73455960744627 13.2525114461606
0.300404536117438 6.34939827814661 12.6745083971246
6.30024222443017 0.725915135393018 1.50386454821718
8.07719086894228 2.06649623958094 3.30860409850482
6.06966180214495 3.03650087204663 0.528676946025738
8.78359296622748 4.45505805562978 4.94477327425741
0.163081715086128 3.60593908630231 2.44775367432187
7.70419596778987 4.35876389188410 1.92639472379340
7.06896241465351 1.59223889151032 5.54377904452794
4.60103947663076 1.65850830878769 6.24847511430362
6.40097496498057 0.758390477446844 7.98137886257567
8.28787346504948 2.14370512533025 11.0691624837072
6.14432613115167 3.35370340448231 7.40297073725664
8.60035706553986 4.51907202438682 11.9522972522918
9.77468850278271 4.81306973451596 9.38243059709054
7.10371840749974 3.97048429747646 9.71114630763048
7.38342025993130 1.14140817846904 13.1394648525872
4.68273441372726 1.15640940862217 13.3708838263996
5.48247643282962 5.51047611963536 1.08403472635637
8.79973633893704 7.01762501081137 3.97695391671786
6.10926809871191 8.08456180917008 0.681281969428492
8.83820473905302 9.66560611621474 4.61535650857420
9.17380218378294 8.79808512427255 2.23472009163656
6.65008316391521 8.45674368165243 3.33220603659163
8.16794033151519 6.71733716056561 6.44824865190332
5.63463942407312 5.54579682468012 5.69732416132999
6.33180294894673 5.81956433326059 8.07369911531428
8.16814884751189 6.91045340358440 11.0209295149673
5.95128131900639 8.06033927237502 6.19964844649858
8.94188020563718 9.39120919642742 11.5924731306384
9.33131523021404 8.50553347339742 9.22978095777976
6.80767851806276 9.02533464109018 10.1919155952176
7.65985842177622 6.33535002639798 13.6050968865002
5.39499160877529 6.34729942021617 12.4027479317352
7.15333359776231 8.25580411063617 7.88209607646937
5.22160664079052 8.26477053543333 5.70730034179466
8.84890694569423 2.26898900557432 0.956115706606378
9.28914812741223 3.88070100379592 5.62923374425254
3.36261077896443 1.29670139859417 8.80798782670220
2.56862658383664 7.51168542827855 10.8045124812924
1.83832460166037 1.03560113819936 2.51466197495798
2.27772895264253 0.620063607687852 0.133102419291468
6.19998162029594 3.47690015170377 12.0364703706073
9.03007112294828 5.00071085343956 8.73592338164318
==================================================
Total energy (eV)
--------------------------------------------------
-777.128777950664
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.99337288949278 0.620765340385796 -2.74452593293271
1.61972933357682 -0.487246643083223 -1.33439653714578
0.276363153460164 -0.134933387837041 0.264957930200294
1.37169191248644 -1.71511114245519 -0.704429599592291
1.63829632034212 1.21941998521096 -2.75659200339663
-1.03495498040013 -1.61501860136833 -5.53740377673266
-1.00643715932613 -0.565648892073933 0.870484364808437
3.86776721996509 -0.894443806629068 0.121204222522624
-0.446302721009837 -0.355579183330889 -0.375291460367193
-2.27985128761686 1.15455734637252 -1.62560398305686
-3.55031706958172 -0.592411067630564 -0.568594609878615
1.24302694520031 -3.41573897015449 -2.64579783303341
1.24350872881737 -1.50936683365600 1.357062614632490E-002
0.639228622894674 1.74398885654616 0.995727985176487
-0.702587191249156 -2.28530885486940 1.54376897346058
0.662683954745677 1.85086490461731 1.58617495629787
0.482595617256655 1.72245966357002 -0.295284450977052
-0.717862660631750 1.00109396669621 -2.15106857604235
-0.115392106595760 1.58721084521355 0.970527475989778
-2.97484667274692 0.513427036802489 1.16785202376620
-0.913729605096734 -2.18141903395352 2.05552235252740
-1.24267447003160 2.08354794560166 2.09588962374165
-0.280316136694175 -2.05128283309335 -0.646830717746259
-0.278606069070359 -1.15926238459531 0.239063446312359
2.16821540982326 0.400665920565033 -2.60204626429288
-0.572778242831988 0.281608638508955 0.477124831046256
-0.950988443347781 3.42536560079987 -3.08016631508415
-0.774002418673567 2.34437576136291 0.461288882369681
0.470295717302509 1.56255952111539 -0.763307195390175
-1.58268163642791 0.302580168102452 0.688238960936283
2.69752794161207 2.52365200115892 1.14890432058100
0.629382537199095 -1.08286108988435 0.261826094664238
-3.84560517512229 -1.15252131267252 -1.92260298018349
-0.411290733572674 0.789254515500096 -0.925101006174693
0.746639784206240 1.48892274860506 0.463677716773710
-0.120909840885377 1.24864242004503 1.08667861827054
-2.00320744567708 0.117634859056295 0.905752228887898
-1.39368031041882 0.512527539139627 -0.237574119423864
-1.84228105784338 7.006590637397984E-002 1.55479150347053
-0.403716503027540 -1.13267336430998 -0.464823088164978
-0.399295699408747 -0.621723069968500 0.924018212110349
1.159886479406883E-002 0.875873078791967 1.26977908192606
0.909596168373847 -6.391473910140449E-002 0.837947982342418
-0.114783144259489 -0.384171494833045 1.01993425794931
-1.595986376841224E-002 -0.354145638198695 0.613548140516239
-4.41060486455180 -0.250539592452661 -2.60511259175219
-1.42428094399203 -0.315543095163017 1.93517464962020
-0.136371716368003 6.932699704833457E-005 -0.757116528092109
1.20000770058586 1.70841417811311 -0.877409744971742
0.792531147500440 1.13376409055396 0.564660380511347
0.812676885871717 -1.39132488685266 -1.25929333561253
3.017714433028673E-002 2.06535123093730 3.56219700784522
-1.04254057746370 -1.10363405115104 1.53489333862435
1.23403410098455 -0.398743512932150 1.74266402018920
1.78571315395604 -0.467840761292898 -0.537863178596653
-1.01501260585812 0.238066320348388 0.507551258801290
1.36214196739744 1.80408710833378 -1.74470737251420
-0.674287943657879 0.327615379695226 -0.805547057075336
-0.481093750947889 1.35390264897989 -0.307443829336601
-0.572852028020187 1.17350948680172 -0.513764291797667
-7.709545023130086E-002 -0.474064981156152 0.848978437962383
0.156254636306874 0.109605969870906 -0.202421631257719
-0.489691364715687 -0.409604848946607 0.883708611063653
0.294636357380317 0.226039512416940 0.900361361511416
-0.774470154492790 -3.57437791410528 2.69613979516836
1.92704982994042 0.666444050374195 5.888742391960573E-002
-0.653635969117931 -2.12053315754425 -2.51273620886126
0.391027108450137 0.712484277284373 1.22010235119455
2.27950508423813 0.149118577785566 1.32703314466094
1.41707725347704 -0.694641259928432 0.688440335982608
1.922123152769997E-002 7.331010547667295E-002 0.303971942664261
-0.489729018354954 -0.538253940800371 -0.134408269608109
-0.383989053565028 0.248276842711261 -0.644105691345453
0.452817672643593 0.170325853989224 -0.599032348937994
0.200711221063790 0.763036340964861 0.497364018066028
0.322334091539934 0.453404528569252 0.366019605863487
-1.74237127608199 -0.551914050697427 0.132854665355551
-3.367924876393655E-002 0.449651531854363 0.362290013586177
1.07833239329716 -0.780906397715297 -0.806512153787146
1.24174806818006 -0.270791289774632 1.06654128930564
-0.337133160651303 -0.273047833603879 0.472299949500212
0.408655035985653 -1.92598254080225 0.660673500718063
-0.370173577032694 -1.08581351506238 -0.581835223149354
-0.363850734606816 -1.56019837633339 0.158330661602914
1.47807172411352 0.911983311985959 -1.15287463804854
2.67230658228212 -0.428888584763108 1.45575686071670
1.758337698051029E-002 -1.39412935366601 -0.732735602918045
6.486925356159787E-002 0.104000280061077 -0.703005161902836
0.559774699561508 2.41223594917476 -1.780216327228178E-002
8.744499652179905E-002 0.704217939905690 -0.407138027233807
3.57144046204259 -1.46995584231878 2.78064034000271
0.351804471638362 -1.22068947904265 -2.055048364069986E-002
0.144305945700322 0.112414653849238 -0.399064858563733
-2.23275273839110 -9.490653557912923E-002 -2.44320032725135
0.563751446169436 -3.356071324689372E-002 -0.480447839114370
-0.736122119929902 0.498674333927411 2.14479877596493
-0.270324337444420 -0.473218442515353 0.657157157744829
-3.60997589415569 0.666015981491796 -2.45937044362385
-4.876713561287765E-002 -0.631557834543158 -0.922812796336323
-0.867848402997805 0.526558384265623 -1.47436839228755
-1.630586655148280E-002 -1.30592466338904 0.357006965979376
0.344251508654094 -0.139392228560809 -0.142265718583310
3.68429816785051 1.57288131298280 2.27245234829081
1.56681447922315 -1.53449164874187 1.13950938380313
1.04581128832506 0.251871006808046 -0.388349208220605
0.983743949873684 -0.313507203182587 1.13176203580356
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-16.0820172025733 3.33658699865051 3.10048965978934
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.82806127833879 2.49583655226324 12.3123829886569
**************************************************
Configuration num. 204
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.122593143574533
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.93103614258989 0.255829737152140 -0.132670894289534
-4.197782739212387E-013 9.79674330134402 8.047793966872686E-002
-4.386425297235240E-014 1.066758898734670E-013 13.9662756727675
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.62691744190022 1.69006289829992 13.4548430221027
3.51576870691970 1.20143687218282 5.25168063844210
1.40111692592421 4.04822077093699 1.48562557338994
3.82617571147240 3.45477002819147 3.37346360695969
0.755902514934022 1.66272308209531 6.81957582451524
3.94232749078034 1.37728916978398 11.8647071640483
1.13376652442598 4.08650607400249 8.79148203924117
3.72713205351824 3.72433202103596 10.4275022868652
1.34528139715839 6.81516266871436 13.8899791044917
3.98879676015310 5.77066884559839 5.19753498406349
0.860848854480057 8.85042477400132 2.12976090252841
3.38047596347310 8.34126347872130 3.58488192589437
1.68770651119178 6.32690466097615 6.92416911333619
3.71157201557315 6.27377408943907 12.0322221105851
0.653135042915582 8.77496721527996 8.61048629456385
3.59203715360828 9.65923254706337 9.47614170848391
6.19549337687041 1.36659572004169 1.120631834809669E-003
8.41056383945315 1.46820804509099 4.65399375163361
6.08649257117726 4.13020552957636 1.67048230808360
8.75589267461080 3.13721694795969 2.11537016964617
6.10651347984804 1.86508685774541 6.82774926828601
8.77266243829847 1.08463916920226 12.2035442261921
5.98994973117300 4.42933316908479 8.60680287129752
7.50901634709276 3.58635835637915 11.1892568705111
6.14588756370206 6.62974833821682 13.8050838955637
9.03023975420521 5.96539252233343 5.16375137134273
5.81819156359322 8.91771785441069 1.93381699313415
8.39028482482006 8.43990491355502 3.54918335337979
6.53779916073097 6.55856205686336 6.67384771979091
8.74089503698914 6.18001466693167 12.3380254804494
6.16425819164525 9.01295650378617 8.60179032248009
8.20407689856990 8.54639230654121 10.4570850951044
1.07663865652600 0.665420332479401 2.30360926413597
3.45245267736555 1.97640785719881 3.75757096823782
1.15201654779941 3.15105791415705 0.226327747220227
3.51332029706824 4.29567097461913 4.74977844412526
5.44994279218446 3.68371909668874 2.99373460129822
2.83111717872411 3.99463086354131 2.24724955438581
2.14912081755868 1.21170323107611 6.01987887424308
9.59293103080732 2.18465512403028 5.48593557911558
0.245422172224962 0.412664776326785 7.75127936002759
4.65711863530793 2.43721270981579 10.7981562797244
0.994263541713752 3.00085166391101 7.58871137033004
3.55867442626232 4.60137140539523 11.8219053599644
4.49441036882477 4.54839553027577 9.20284292697516
2.27510301779396 3.35536620215737 9.85112795272944
2.53064703042329 2.12063484194445 12.1358968225962
0.189246349924602 1.03765398199113 13.1553806808668
1.11926155246827 5.61865401646719 1.01695123717357
3.94769483356688 6.90063450713330 4.04625235510827
1.04296278173048 8.23523247693053 0.551471841914537
3.56206307106577 9.41882685626513 4.84807645323635
4.23450042042043 8.84164304904629 2.26808284450630
1.84440643571015 8.08515542411513 3.13109378484819
3.25869677624685 6.32437394006306 6.51495575397610
0.740603211344913 5.81522650993135 5.73302203984521
1.73379246525473 5.42114891357365 8.16532578243625
3.38653386669153 7.07515296101062 10.6822467605294
1.17887600524824 7.79311025867252 7.37176243407491
3.99253880570510 9.81669819402225 11.0683887099260
4.59245934789970 8.68595255743786 8.66974867704185
2.00814598128172 9.10895197792114 9.49308559979735
2.96588313430777 6.72241087717946 13.5261761550931
0.388985533296443 6.25199962858469 12.6452506634874
6.24227111867773 0.620994968467115 1.39553751893630
8.12046812891301 2.13757611795923 3.22895782614183
5.99495501908973 2.96151603226732 0.544347796198786
8.69198029647919 4.41186117961308 5.03302588645971
0.260197598936870 3.46419401440053 2.68899034100957
7.65883935425694 4.27083287957688 1.87043871953180
6.99340142256755 1.65011162539789 5.53118838288752
4.54073720020574 1.71995865653813 6.38622539637742
6.25397235221031 0.750515560266524 7.95586132692991
8.35799384720366 2.20194146824961 11.0167724436795
6.09334954879774 3.33112545461693 7.40668222320704
8.54870020581124 4.64665737020374 11.8336482650913
9.64542720598407 4.68681683823110 9.34038307323939
7.01419902287823 3.94373608485132 9.77932790096509
7.53815575877436 1.03092171995466 13.2105912820519
4.72071163529736 1.08899541104072 13.2505987310300
5.65329042899416 5.58584268660808 1.06766989700968
8.76906856533746 6.97098326763991 3.88513764772810
6.11160435757474 8.03606010277384 0.595676385130082
8.74857250155384 9.60484036526492 4.68019666876876
9.13346845618834 8.83895758621819 2.13013009305897
6.77117188351725 8.71946720430038 3.23654093675659
8.04290125730863 6.66755085230079 6.19081875737517
5.54473477783719 5.62208120663024 5.68809455124940
6.45365521399289 5.93469578834109 8.17633688136373
8.13882487768839 7.00774583676397 11.0028178256613
5.93932327483771 8.05062352481672 6.32997983004406
8.90320380214178 9.40099937553747 11.6490037820790
9.24767535544821 8.37062756846026 9.23755622354086
6.75259543137303 9.29446654888616 10.1415162545446
7.71622823210190 6.38276412323102 13.6383764553259
5.24733975686603 6.61165160023477 12.4548457679642
7.04644740997971 8.02863370260305 8.13727109197001
5.45654832480327 8.04735801647067 5.38698580145297
8.89636351172994 2.18260123629958 1.04879550231188
9.46644274988575 3.71320098268116 5.10566357461962
3.81102962564698 1.32088460555552 8.86332800659647
2.91212770609608 7.83900142626669 10.5028679743346
2.03545311751944 0.994095681561831 2.46163854927909
2.29379201943697 0.753249230568265 0.339483532939581
6.57298007127628 3.43398295595930 12.3211095664438
8.89904401011092 3.94409803135775 9.03669724401253
==================================================
Total energy (eV)
--------------------------------------------------
-777.196312635071
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.34916613756940 2.31206129813436 0.504524479027079
0.287983735946190 -0.911800148839708 -0.637217531911407
-1.85286805597148 1.97866552059024 2.43952122791094
1.32401325220500 2.13500032970167 0.545234120275706
1.26885212905634 -2.81883645816347 -1.51908534499183
1.93070122004581 2.917992836455437E-002 -0.904385304767326
1.80374570970287 -1.58901311507867 1.39501622365733
0.178616480491581 1.37261630363973 -0.227804963435138
1.00767914450459 -2.68098226105410 -0.157709832554262
1.84128047955705 -0.121295265479727 1.03335224167767
-2.55227542839740 -4.790490333733308E-002 -2.12291669690554
0.727692929028025 0.768493760205678 0.612775269738039
0.155771686806058 2.16877147487842 -1.46715766690748
-0.357131413630487 -0.693418201028990 2.23090518903995
-0.188333476117023 0.120676513944433 -1.97331733989928
-0.777375692434629 2.57677451813705 -0.313840214134137
-1.92500373972181 2.97795055887837 1.31687441000062
-2.07353934893289 -1.96215253429800 0.369130403314017
1.81598841513876 1.03491943940661 -4.48334836000938
-0.131847065690637 -1.09558288450451 -0.187392856269334
-1.28978584464831 -1.01802849008318 -0.689286805388945
-0.735599224200571 0.329600402033398 -1.76716041871916
-6.265645453316239E-002 -0.192060682716384 5.123257408502301E-002
1.36012254908853 -0.731279974366662 3.86713448283208
-0.904227240960631 -1.05938016103868 2.02966437793239
2.31458436784071 0.373491471730724 -0.461923676302611
1.10074131151324 0.432256941417219 -1.01128157386140
-1.38796890655707 3.51837928601873 -1.13721900368873
-2.22833632154283 -0.647487735871710 -1.38893661380446
-1.77237189538798 -0.181844168146385 -1.59936363354049
0.155237843669949 2.34214528906987 0.425873478704924
-0.473554806571930 -0.491804479020822 1.62120554692274
1.74352814321579 0.267996457035525 -1.815796313063947E-002
7.353898136834455E-002 -2.21660779796963 1.07867660345771
1.25896099482152 -2.25218021643223 -1.99462429019456
-0.159078579349340 0.230887406871496 -0.400123408471464
-3.93838488097535 -0.951138660616459 3.25223662429040
0.117933440106712 -7.719192283611591E-002 -1.07516927476093
-3.15343381422265 0.842921094987354 1.45166640397785
1.02045674284444 -0.112757852729031 0.631212133086210
4.035871565658324E-002 -0.263114588979066 0.590539792590322
-0.190327133385902 5.775356515819802E-002 0.663293399560816
-0.275106297346668 0.979376040504697 0.530681385825117
0.315411469595739 2.04813421795020 -0.545536145543910
-0.174240906957405 -0.423889734376095 0.726753332137129
-2.11094436793760 0.981632942680397 -1.62375581444258
-1.07744744474165 -1.23481177286627 1.16341574517518
0.433111351392070 0.185103095658045 -0.512718926707323
2.991033630303417E-002 -1.18627044718549 1.38103319701292
6.107290653126587E-002 0.110340701944035 -0.491821717709917
-4.205201223634904E-002 1.72140955931649 1.42212287200340
0.545361330232946 -0.992517553784968 -1.08559625855244
-0.676950093603219 -0.190065788745461 0.924567646703831
0.268227351884136 -0.426793568245013 0.622676180858044
-0.763004703186217 0.399631359167730 -0.480098337222692
-1.71061732617647 -0.218809406203399 -0.922137378071257
-0.178117453029682 -1.78007855105606 2.94186374617591
1.39562953858042 -3.41748331726707 0.686571911385814
-0.695726963632379 1.05666297789395 1.07490192559095
-0.852585964881135 -0.920584377457572 4.743829308369684E-002
-0.894150642600180 -0.869722591934622 0.224025556338151
0.176651148260042 -5.886478921712892E-002 0.278885644486983
-0.735035343209896 -0.195060858031451 -2.55054023612201
0.205044231126181 1.17363138894946 0.589533060806237
-0.588922626809490 -0.845641552433823 0.999698523432941
0.341150270414129 -0.626955678635563 1.34345473051185
-0.330018984496636 -1.28683467893511 -1.32578204558098
1.02236776603049 -0.777527077446553 -0.258609091177119
2.25861543656923 1.78982897566689 -1.29846599559175
1.48977049685173 1.13501390514850 0.571612876396417
1.70910631875147 -0.236514482787992 -0.958484200931877
-0.485234848192122 -0.410790927218812 -1.68583363320248
1.12239651080587 -0.547727406065623 0.195873544971550
1.03765205968024 -1.46377415595981 0.829055892605764
0.864968881392769 2.03064023746232 1.18028114423492
0.636352049060137 0.401710140396654 0.553300576051139
-2.54576558484023 -2.73189751428940 -1.28638987288893
-1.07077305042012 0.888479800573193 -3.08149868696427
-0.485490941359075 4.698781349654125E-002 -4.501176638728061E-002
0.971649694537015 -7.263958463281538E-002 -0.326103810597211
-0.667433485230741 -5.955718585135020E-002 -0.855337097959335
0.829113654954601 -2.34556229570812 0.398584032123520
-0.534418674789244 1.21397596401725 0.651612283120539
-7.737918111844239E-002 0.779948509529392 -0.210520589310485
1.80110464155693 9.965877691279994E-002 0.762066791053306
0.129560150233140 -1.40765839554742 0.448975175657735
0.627745999637025 -0.162584937131093 1.34614752935999
1.11517034877970 0.115032620297798 0.248334087772841
-5.510756939580219E-002 -0.469721485888489 -0.337437022255131
-0.199944708058839 0.182293294379381 1.06462658486026
-1.62095375622740 0.841511479907310 -2.30205418313443
0.352015266637444 0.243781734669255 -0.305112857020321
2.37686969357093 1.40072296481828 -1.81125871636346
1.14469056630933 -1.35705039899277 -0.148336925413917
2.20832238427388 -0.239355421552271 -1.68412524895086
1.03275435756856 -0.294049177468686 8.010511008862414E-002
0.957576959204364 -0.558395169804806 -0.237141220242644
1.23625986445565 0.233864638061656 2.68741658754463
3.426766543215221E-002 0.107801086147779 -0.784146552996532
-1.65333871975973 1.33229388010423 -0.143439549680144
-0.813549152269237 -1.56448085316673 8.927165652197983E-002
-2.20032937035146 2.20831503365968 -0.150294556880404
-1.83163019361383 -0.608841507476342 -8.080756220718362E-002
0.767121699290007 -0.176425993573386 0.131082279221934
-0.454716564190578 1.961203918976188E-002 -0.501157510337713
2.31988083304000 2.65081537005917 1.28002880022776
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-14.2149911972802 -0.376481155959545 -7.63944545069119
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.29406611303339 -9.72746246141555 -5.46231037376973
**************************************************
Configuration num. 205
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.121141682607769
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.91600804832560 0.251948572119896 -0.144189490222587
-4.317197862735354E-013 9.82321718061652 7.662537031127221E-002
-4.422312965862208E-014 1.175655022281170E-013 13.9798987209954
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.59549619191341 1.73749437224308 13.4707615229793
3.50443281822359 1.05167765520388 5.23527563588954
1.33850755315063 4.17490973634644 1.54127890894553
3.76560986914905 3.42147081259671 3.45240014682386
0.730968008939102 1.51397390283017 6.80675709845770
3.90578244197782 1.35183331198815 11.8607447163451
1.05189621588034 4.05155462061044 8.75796322762574
3.63803842773108 3.82711774525559 10.5028155513025
1.34236592751822 6.73765191808531 13.9392715259755
3.98667701528512 5.75941887794424 5.25426731621481
0.830408767506409 8.68233868845955 2.16094330920921
3.44710203616186 8.26788139095513 3.63652644386689
1.61128862453722 6.35581156348939 6.99381790556296
3.74697634290311 6.28485385152660 12.1270010205944
0.769500231079223 8.81992693702218 8.62642500860615
3.50432102343699 9.69418792185548 9.36337832428990
6.13129867206849 1.51657665403132 1.370142995916106E-002
8.20980969705394 1.41284012804336 4.62235089545647
6.08812181899180 4.20232056854962 1.56310203558450
8.83316118896918 3.09430885213103 2.12251384880789
5.99314170089322 1.82541569766316 6.83264894076293
8.68420216827347 1.09538964861736 12.2446086948398
5.98719422259981 4.51179179878645 8.64403942904119
7.64339432599564 3.60041399741414 11.2609141477984
6.20993114063858 6.61309021007658 -3.577532378631691E-002
9.07135342144586 6.08019880710144 5.14024134539057
5.82955268323239 9.00954141025950 1.91374993222798
8.35442849786741 8.51848109426212 3.53854190327737
6.45427584663984 6.69751591763712 6.55828983923790
8.63979643157605 6.27722322634509 12.2348279445515
6.15663398759600 9.05709661487819 8.66777340097745
8.24599911244887 8.67272168717102 10.5409468235913
0.980499384356426 0.459572385089572 2.26909201970434
3.47006892148842 1.87049644466788 3.78932896498070
1.32802898612305 3.32747624297193 0.158015688646176
3.55598445424352 4.33916102772831 4.77423239769003
5.26944787185297 3.82792501655249 2.92555129303631
2.84207790685310 4.01341216953780 2.23597824601848
2.15077062663387 1.40009525874372 6.07331095114310
9.57438837136519 1.92272961633888 5.33300013236286
0.208458116739930 0.386008139021725 7.81155817492040
4.59049143435990 2.52480998308375 10.8508170938820
1.11054316444620 2.92514284005925 7.63290444731707
3.61973622871000 4.68820259828166 11.7921402150282
4.50471663092827 4.51890791922192 9.29653058284060
2.25471807816794 3.59298862826793 9.77078800347183
2.49730933529907 1.98247683788778 12.1751658555182
0.264844881168171 1.00774583790639 13.0675253057311
1.30667362520858 5.74068560700904 1.18873193238492
3.95994630983149 6.81787599953263 4.02985882971661
1.08945067797794 8.22620554791680 0.557117062627045
3.59010573129238 9.36118675825720 4.90208217433461
4.27206524358373 8.89084879582536 2.35000220355304
1.86513655242122 8.04920616035391 3.29004083138509
3.10020062851840 6.39865896766226 6.38400962012724
0.690984068205175 5.73837795506892 5.76534442101693
1.81125948213756 5.43872205359131 8.23931642423135
3.22071967468108 6.81749446321304 10.6512070182617
1.08403190861704 7.81554807098983 7.36391462277419
3.74210212691713 9.88115126648305 10.9493765296936
4.49400013266899 8.63537026374036 8.78795058825429
2.07935692716510 9.07757320500318 9.41912596281263
2.90025370326296 6.82864468082363 13.4432958695954
0.239978390779976 6.25470503336081 12.8440284744517
6.08169211388587 0.662503044454822 1.36626410705349
8.11035964995221 2.02607121843380 3.16124378572984
6.05956367416220 3.04725513741556 0.379420870305747
8.50770153819714 4.59043057590652 4.84475639542653
0.336310400527049 3.58076874622226 2.71081339846516
7.70694514038668 4.29240639439582 2.02033039102196
7.01197782255733 1.78839994990065 5.59255431095569
4.58424367611289 1.57016810438575 6.22025465904657
6.26274483969555 0.741791769834261 7.91977282495539
8.46749146408269 2.20297020402739 11.0403472436178
6.17942793746559 3.34849748609301 7.46950756440878
8.54324896615132 4.73794639456853 11.9574785785540
9.54444315445857 4.56327582551181 9.30542828946430
7.12117153950571 3.95807070614155 9.78561094862250
7.47798945372307 0.973809024138947 13.2489769164153
4.91390209055416 0.989553581528463 13.0873368097765
5.65184775577745 5.57020976573790 1.02701564892098
8.91047049750591 7.09829191213974 3.81218166301227
6.00036650133490 8.03619478012491 0.632616180551756
8.59529710850063 9.62581845477185 4.59210407444640
9.12115982508327 8.74441301530183 2.10060126815330
6.70125747830312 8.64965586770070 3.30446902284038
8.08245228303414 6.77618458858752 6.30362618090115
5.62809082736060 5.64515529563574 5.53724307726232
6.52161789557278 5.98537469561993 8.08251122616976
8.14201541426974 7.15826651944351 11.0662084017508
5.82389862430713 8.19623198501009 6.39994933567719
9.02900937668138 9.55981401826066 11.5112630514464
9.37256045752324 8.54794710252294 9.34199982046557
6.73456337576769 9.33713845376757 10.1593393262739
7.76686487318288 6.43056318039340 13.6370054960180
5.33095877809814 6.53484647650793 12.5176931438429
7.12605086675929 8.19218331976228 8.20437301530111
5.42294927855350 8.56818716318945 5.63144925652535
8.94796601832126 2.32028624005819 0.893953324153014
8.79091445617146 3.72849295907851 5.24585117189566
3.63355778890695 1.08160938401481 8.38040373103476
2.49722318914531 7.57220968343587 10.6411407088468
1.69031908579249 0.805933859428262 2.80058197604368
2.46611123634196 1.15829782795097 0.589183966918908
6.40935347672831 3.39105012592154 12.0541726669944
8.58590063741132 4.30946011646225 9.27290722344033
==================================================
Total energy (eV)
--------------------------------------------------
-777.535991960085
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.368012357050512 2.63054158788815 3.72919830421160
-2.96247633593166 1.64369171494404 -0.569427616488376
2.28054561343909 -1.23174024074909 0.773488593509914
-7.725915005118073E-003 2.03660371328726 -1.70422323614426
-0.201521897985922 2.40418895350595 -1.52993050111786
3.08838142617702 -0.233911462573888 -2.39551300181605
1.05089972179287 0.418811565463744 0.921490412558315
1.27274897213465 -0.968170974780419 -2.60663534109649
4.115838501490190E-002 0.998844662151431 -0.486930593975430
2.66635067587824 1.08599905907280 -0.712237163220976
-0.241104637213561 -0.134041457177602 -1.63070213345703
-0.180533553634517 0.735732037909391 -0.621425156681349
-0.130239005586923 0.134270556154152 -1.97969846801655
6.840015836192946E-002 0.213574000260095 -1.861671228857087E-002
-4.37888657020655 -0.382560676435504 -2.13550971901461
1.30982185997230 3.03258129802465 0.256271794806001
0.234358061272108 -1.40896971026414 -0.138596551827523
1.65964428563103 -1.36673102894047 0.597206053046747
2.80719098140485 -3.37803000464053 2.63382684905859
-1.27094849445284 0.551848894890190 0.717684033038908
1.79520120778314 3.04264940642910 0.551120600100378
2.55082646049368 0.255195553386661 -1.23481303800736
0.792769300152894 -1.15116219764178 -6.174297411293286E-002
-1.15054721443828 -0.522449895807521 0.489069843899185
-0.797229446448097 0.908734718174789 -1.82501717682843
-1.39438730231671 0.296235070645329 -5.755420808114870E-002
-8.519238856288361E-002 -1.85183227168540 1.18992204112312
-2.11651392911379 0.424731652923204 -3.11409512933208
0.837144681232658 -2.18839718644634 -0.395147806734251
0.567228962701162 -0.624417264562985 3.53280717626428
-2.54211281747921 1.63957876764024 -0.383141960746906
-1.25284075861387 -0.879660873211501 -3.40785741948802
-0.593638913198316 0.690553863603142 -0.426411638530388
0.158491149290483 -0.335562382023370 0.396915042756548
-0.407767136064658 -1.51551210925795 -0.920807850999232
-1.10353342405946 -2.17535790685789 1.027964343532359E-002
-2.979521960294426E-002 -0.943565352879464 -0.346116864760303
-0.430587967046302 -0.703910366375542 0.214252563424316
0.486074951002829 -1.41675999531279 -0.836713441603408
1.50245161775189 1.19701522808612 2.33075186672992
0.439344417627732 -0.633358211705163 0.493158828139936
-1.02913639727472 -1.07457794070275 0.823451298696978
-1.68968514228772 -1.44527782069193 -1.39438671567917
-0.223253965943137 1.29483713633821 2.92404791120432
1.38876384776345 0.773478492767427 -0.743348512849570
-1.48571659361335 -0.915228586967847 0.872205687661207
-0.850506303595778 0.335299992621227 -0.120898510862994
-1.75736370384322 2.430972306752794E-002 0.104971529149024
-0.861181184007202 -0.775120011581394 1.27531345322340
0.351295036428993 0.324916567777243 -0.577558914189174
-1.467967172435406E-002 0.508450069669868 1.40594063470269
0.403110161933848 -2.57832857867651 -0.829691647047015
-1.20069177176199 -0.423564934738608 1.12111768382095
-0.673834057292417 0.244825557082450 -0.732820117421849
0.272689795680321 0.686718199243313 0.695886395361966
0.280132026170117 0.438270566174223 0.701249655405715
-1.62167823267627 -1.59637178376715 1.53697818651052
-1.71021152307779 2.33460056454123 0.931272472484245
-0.329807616418637 0.974085658301928 0.692850462590302
0.510006635858628 0.630680013424679 1.55806699543528
3.95698783576645 -1.31992570224515 -1.14783920536019
-1.97329232331369 -1.02718687967232 0.996044734935945
9.547826781604438E-002 -0.734878264875792 -1.59793546270682
1.49457432684036 0.999039897082985 -0.209088283809219
0.356653057784518 1.26595707979575 0.540926691359869
0.398358080981906 0.397863995239554 -0.377964118192081
-0.422789432291523 1.32926746222088 0.381756413715540
-6.647405979583136E-002 -0.336751597619184 -7.022552830624804E-002
-0.663042944800172 -9.865801057121187E-002 -0.847563948302529
-0.887104667645861 -0.102294745711160 -0.893502701162190
-0.132439533209261 -0.330906051956505 -0.500946244089914
-0.291646104598870 0.314282809606030 1.055760454622094E-002
0.518241316283820 -1.77705005053203 1.37243563256032
0.109198259799893 -4.978905936816204E-002 1.16994510698825
-0.656229095581969 -9.619848637092487E-002 0.171913727875648
-3.737645879534439E-002 -2.09703541547856 -0.889243829521022
0.976716504165198 0.477374871244671 -0.190839386487105
-0.847734457527588 1.42493175496074 -1.78859938966942
-0.303271530032100 0.431005556248976 0.434821826160208
-1.33937733980506 0.248942405577562 -0.875030202103587
-1.43686552347380 1.57059034618127 -0.656442987301658
0.820423444852787 -3.88049201630712 2.43751322886426
0.193593505185142 1.20588729792416 0.531779267546673
0.148530297582520 1.99176808465380 2.12430730008571
0.231809385537753 0.259681695221716 0.335948845758609
-0.114946283773869 -0.281906890101154 -1.52027905540524
0.123469872857178 -0.193722619520560 -1.00608884224915
-1.606862197949061E-002 1.21423590659892 1.57894051583963
-1.41435444289624 -0.666339665108903 -8.555231294567575E-002
-1.31197971410412 0.830957818436327 -1.44717613195418
0.654947161518539 -0.391540109557000 1.64255087718988
0.553564886176702 1.59103394704172 2.90336696367691
0.912441362723126 9.888078407816527E-002 -1.10134053093319
1.98284870709747 -0.955510130110705 1.60947214886719
0.388331515052343 0.250250230821661 -0.721101746045269
9.340361144641753E-002 5.464487580203344E-002 0.506004682025077
1.12168987967972 -1.22831746744625 -0.664435416222556
-0.823189600610605 0.305010406260856 -1.34883103983312
0.148773821035561 0.104540550893125 -0.192447583985881
0.316394891816928 0.994308472147408 -0.141196940468849
-0.508330170302183 -0.359231097900619 0.855421304982477
2.03197563432928 -1.79015980530032 3.789549515958796E-002
0.850603357580528 0.515804224126629 0.446385994128730
-0.460572927199725 -0.174143979425336 -0.933420677236754
0.465921921285269 4.980203960108277E-002 7.592876596608296E-002
0.291327555648407 -9.325764413706866E-002 -0.469290233894179
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-3.58850569402576 31.5196145717973 5.14492780718063
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.286781411498775 -2.90634874511216 1.29310238988819
**************************************************
Configuration num. 206
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.121141682607769
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90607470858298 0.259229248431442 -0.137700307505240
-4.241807047179279E-013 9.88339789071822 7.956865395422681E-002
-4.468590147056851E-014 1.167569088392041E-013 14.0073153428262
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.63012810479467 1.69543243751459 13.6743873741172
3.47720140540821 1.03684644874832 5.22777025665504
1.39379333967785 4.13117450787886 1.54627722092899
3.79097942494257 3.48359309008612 3.48667761300362
0.764638044887490 1.57839048020446 6.77279229370088
3.97656760370008 1.45475164151590 11.8801650727763
1.23027663192115 3.98657341076071 8.80056018653845
3.63682205688961 3.94482130546918 10.5806925440149
1.40140291270860 6.79040202174103 14.0085354613745
4.07323152018868 5.77603817480946 5.28103700260837
0.824239943428967 8.65205848482268 2.17146352525093
3.39010877800353 8.30019379887987 3.61602900367893
1.63978641755962 6.34365306382193 6.93057327645668
3.80951586480909 6.34749001183740 12.1792012072541
0.643987329160997 8.83463792527346 8.47444986584097
3.35561137657175 9.84418306716042 9.40189233022630
6.06623239483022 1.47288078751886 -1.550548018459130E-002
8.34992263425040 1.43307843320708 4.69583288996095
6.06773079232532 4.15033330564835 1.61923009918655
8.82829055668028 3.09789463468719 2.18227657847692
6.06638802121672 1.90588876610816 6.81764722982365
8.78357565520155 1.13008643339970 12.2106436505048
6.01756360714815 4.49323576634045 8.64355511438167
7.62157683294067 3.64068548033142 11.1612597388889
6.22220424740121 6.77833888893873 13.9262773278936
9.02748075035762 6.12090745295469 5.23072781215097
5.74564219823325 9.11691641349335 1.84958800500217
8.30254140388023 8.52596830146479 3.44209392693405
6.53000069620976 6.65533793832271 6.69960872294633
8.66714262399711 6.29392234655962 12.3250824372378
6.21150893442461 9.19859305851569 8.73823956839894
8.31282763916921 8.75767126626326 10.5251225708814
0.964250792674431 0.470610958952048 2.19689238284916
3.48061166992742 1.92291147343744 3.87904067571561
1.32131021722367 3.27244834515514 0.165384216028493
3.64826231535476 4.30157386187537 4.89853558221136
5.25684474277642 3.80735188800440 2.95046220740989
2.80981295057948 3.77908125524640 2.21113724028357
2.07173237056247 1.24298523653172 5.94957948252927
9.59514305955860 2.03014493488987 5.43170132336704
0.298751455227261 0.465191821089935 7.80315457641125
4.64241635398542 2.63827300316159 10.8643293699748
0.947429655288963 2.91538242855937 7.65367232032263
3.52355400014775 4.73298430706345 12.0005589551670
4.60499087053396 4.65095800227720 9.40859576976108
2.27213220097147 3.60001219852788 9.88182767941700
2.57925642271518 1.94444213060257 12.3384251053381
0.271819175064406 1.22524227662522 13.1000997634923
1.31742332739820 5.73829224676847 1.27869497422942
3.97175172569603 6.79871740417646 4.05577240441150
1.25806690261499 8.23002836780412 0.593150371742410
3.66763778625491 9.28330323305833 4.90192194479420
4.23644156927533 8.87077883092638 2.29784561877353
1.81025187208368 8.16672612626919 3.42533360400688
3.25014955711863 6.35516263577112 6.49392949239962
0.601841218991745 5.87426549735844 5.85528387569067
1.80163193500476 5.31116678468387 8.08278429271284
3.12594818292559 6.87514734857909 10.8360946144174
1.13936238203533 7.81521395260864 7.28580254117104
3.69748254089615 0.111131914612284 10.9478374991218
4.59089464916619 8.75572126603865 8.92203546719577
1.96206646335568 9.00519057412473 9.48013009877021
2.89287742128447 6.88418603543023 13.3329148989841
0.339833736446545 6.46395259966538 12.7860171246633
6.08392003976583 0.783285428278141 1.46958824204384
8.08360802236700 2.06197827391000 3.27200545921802
5.98263439620856 3.16499130739226 0.270449102579298
8.35709728633276 4.72245677768176 4.92181184804500
0.253617216870731 3.73823620345651 2.64895045851222
7.65475355687250 4.22949946310605 1.98885565085160
7.05002646472579 1.82546756628796 5.50712747282505
4.60850167596637 1.43977896230255 6.24491227838759
6.33691484288438 0.704944174129325 7.85418589198809
8.53488402993248 2.33481977639339 11.1700611037837
6.06680875525705 3.40608082792346 7.46292025813112
8.57714253428876 4.72463324775689 11.9323222884609
9.68361699009504 4.66915995901162 9.32989560231485
7.23250408839911 4.09811403276648 9.70291273860553
7.54858487683732 1.09824989646283 13.3164476996952
4.79571992088981 0.909219565286870 13.1653313772199
5.68558269565101 5.62919020461755 1.06671077414743
8.99611217769485 7.12022295552535 3.80443701292258
5.93692256986429 8.23507134629367 0.514046390321734
8.51191128803992 9.54842090694654 4.67961057174748
9.13697753972110 8.87701086890267 2.08260560829076
6.68554865528508 8.70885294082932 3.22974375622713
8.08997628779384 6.76706663551830 6.40285742318509
5.70518253780619 5.67298288591371 5.71830050391254
6.30866985232523 5.98792837731429 8.12975508242786
7.95623076783699 7.24759742139889 11.1537435908938
5.78402098278460 8.16206374793058 6.38503354593378
8.96562234185240 9.60305004204920 11.6976979657148
9.40880867176421 8.66349829231631 9.30051902445983
6.87116927245992 9.46725076546138 10.2724314561119
7.83985084987190 6.66913829841345 13.7379661775744
5.37904462707014 6.60757164213602 12.5622368723385
7.10391577431139 8.17636931023594 8.46003317635171
4.79187019914730 8.41359337419453 6.62170166139297
9.05138790810538 2.63108646946900 0.753488354701061
8.64368266745350 3.98503671741594 5.41155788735961
3.53859325520100 1.23228821508608 8.67285744404614
3.05846931883654 7.86848235849316 10.7209829179619
1.69906002990803 0.876881351165984 2.63114571224462
2.54076409108517 0.967919175411844 0.535075736348795
6.30437800420674 3.49091454873641 11.8080997858586
9.07864378741294 4.48485915952845 8.66558787656091
==================================================
Total energy (eV)
--------------------------------------------------
-777.606340808252
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.66517090052598 2.66976437749832 -3.257705722096457E-002
0.129327215224942 -2.01961450909342 -0.932186176586446
-9.761674580440159E-002 -0.110467900986470 -0.428053061355621
-1.08288398878439 -0.300823054674403 -0.401200636575857
-0.109994596430755 0.709842617019906 -0.413315685608849
1.34574892295708 -1.32826835256731 -2.51832072967237
-1.98971197663678 1.98240524486420 -0.491683175260517
3.53302382515386 0.553731385453457 7.186656129824988E-002
0.761316394676389 -2.25546701823853 -1.86428497401577
3.63197772550081 1.09850719468283 0.185370182125859
1.42882165975367 2.84143404947041 -1.30759041772949
2.77233975656469 -0.819081597392534 0.690377035051670
2.79365221933800 0.728442018473860 9.374342109140038E-003
0.113798390883739 -1.09731755335580 -0.459010995672925
2.38305490020590 1.07963550039509 -0.719610912267922
2.08166941114467 -1.97798691057520 2.00576847958494
2.20000285442885 1.94837467450152 0.510860767024297
-0.986027991337846 -4.54983478951841 -0.739367952367704
1.91184520191821 0.667598160777792 -1.99179095466986
-1.47168328869396 0.394767751880476 -1.25051258199655
-0.276098833641295 -0.557371337609409 -1.06356715537243
-0.545414853463247 2.65132331735619 2.81162735726510
0.192576925375372 0.330739181304224 2.17308755350099
-0.361777705325053 0.979305713121348 1.57013326131808
-0.135852880542094 -1.81275901681794 1.74907057745741
-1.80414185149750 2.86439575702176 -2.66684730861125
1.65770495784732 -1.01633219929428 1.90244728137983
-1.05846431933724 0.605252752110570 0.393265883690636
-2.71737352683345 1.64984908677594 -1.22172659048115
0.259889894060920 1.02150681469007 0.482490369604155
-1.95938467310978 0.591828717909225 1.40943594133077
-0.774559983036055 -2.26222346638513 0.461685025061578
-1.13854904456851 -1.17506674845768 -0.571856225759768
0.221672501953606 0.130082746891423 -0.632997792664765
0.132362225795993 -0.286686665067883 0.532050810236205
-1.13431406106192 -1.54892401585525 -0.950905104286760
0.208998110293657 -0.591995449709622 0.210578145753167
1.11668554376767 0.100999195554940 1.29079037615983
0.472198452612205 -0.495589764351789 0.203703918032299
1.30770705094216 1.20703476832368 1.16631178329156
-0.238115193451612 -2.01936592473402 0.611408854518202
-1.61228419251045 -1.55815041344877 1.16536724153623
-0.136092491587431 -0.650421490074150 -0.867879949236167
0.352699976810471 -0.271775424725475 -0.602179758131608
-0.885182948548901 -0.335601996279979 0.551831138826306
-8.700098952452340E-002 -1.46752725870344 1.15509055311712
-2.07104184774173 1.04974796017499 0.775913782516276
-2.02804820404173 -1.49549443008008 -0.354218529909091
-0.134746110675419 0.169285323131657 -0.814658010471774
-0.650135444215894 1.49419991481248 -1.64187179152520
-0.935764855609297 2.44742617734187 3.15183454212572
-0.486720218747491 1.76640144504357 0.234571108961017
-2.40870075013085 -0.466403067543560 1.43238371362682
-1.66059035641530 -0.318440721156552 -1.59863497840335
-1.97266234881257 1.00411343885215 0.677987996963909
0.973294231928540 -1.28786190994047 -1.12857614541092
-0.283008455676030 -0.904861412104624 1.59423535737585
0.404810129758447 1.93221722448967 -1.36149949991314
-0.806012307369342 1.72769515186388 1.13919684840083
0.231275996314598 0.635717239044608 -0.489526661024052
0.104809233735540 1.52073948197224 -0.489090036210623
-0.308162383073596 0.651288430458088 -1.17600066222203
-1.22011860653871 0.166091632924972 2.47545369952873
-0.642349497851835 -0.333217641187370 0.325567042492295
-0.394122713737743 0.171331616674900 -0.429759249837624
1.65908425078370 0.880922403149871 -1.92608436393084
-0.615136900080534 -2.11696343170687 0.398855937895748
-0.607937549505711 0.322542768490494 -1.61060988625938
5.540879657952483E-002 -0.531728174036766 0.523956996597580
-0.258094927127165 -5.324288432732024E-002 0.253149122222971
-1.47993060984660 0.455235999812212 1.99454021028140
0.639763749898983 0.926609770107529 0.702206613694490
0.843816940995588 0.677946354274346 0.398956842425713
0.352072741006280 -1.40005143417756 -0.751203457508103
-3.190760591713333E-002 -1.47098082540426 -0.814185953826391
-0.142981161148073 0.887591485692995 0.427372177885102
3.22870015666042 0.184735030887400 1.79445018223096
-1.13242006803611 0.479424687447995 -2.62154308615343
-0.987738411129015 0.373652672055275 -0.174394236327416
0.888801451494687 0.487135394028303 -0.109778887474771
8.611640824058740E-002 1.40351995683365 -1.12619265608668
-0.479587626145738 -2.33664079848088 2.43893401677384
0.211833000579828 0.750661249137823 0.302591324660867
0.699085204314987 3.45929955402851 0.785339314106924
-0.819891396694253 -0.580259475223931 4.466981355522848E-002
-0.677313202130011 -0.452830303407018 -2.42792155755263
0.874585001810891 0.694883422558531 -6.890149486555315E-002
-1.57307624727959 -0.521452966375310 -1.16694120429929
0.494100861690502 3.047024353181663E-002 0.920892792045928
1.37946560384694 0.243040465873797 -0.284797745957576
-1.17290614480987 0.202367213091068 1.44592742832149
1.21071376891583 -1.68435127837404 -0.517405141498117
-2.22460863262581 -0.840582585679096 0.948779551429040
-0.270030212738696 0.394957156084377 -1.01033821086776
4.457040505824125E-002 -0.701767460787483 -1.10323378381896
-0.289832695902642 -0.105588481630798 -0.684980441428920
0.975893216514374 -1.30913162794205 -0.940374023628209
2.64344857412619 -1.28431500030105 -0.731703388759083
-0.236580925681289 -0.432231856209572 1.18137955915109
0.689312224950037 -2.00623477250448 1.09352238973751
-0.478706620168049 0.487817625696462 -0.590096271572813
-6.653311194936497E-002 -1.49317233991496 0.162649259980311
1.28142608867075 0.451546697094726 0.588904987055305
-0.165182081711993 -0.238494765609161 0.185440576883277
0.605639047659897 9.146297894759688E-003 0.445649697115751
-2.91785523738782 -0.486349503519242 -1.89917956020193
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
8.10367901614934 -10.6614843270863 -3.30501087677593
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.84846878942408 4.93653196918754 11.3123552056938
**************************************************
Configuration num. 207
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.121141682607769
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.91699224527553 0.276798742530330 -0.132854978726690
-5.660342266791880E-013 9.91513704117359 6.765365471410914E-002
-4.676679504026508E-014 1.281829940589951E-013 14.0263413309351
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.69486157084014 1.81787351497273 13.6937671323468
3.56097104875974 1.04129469378877 5.15809859662399
1.42277987048032 4.14026115044864 1.58856816444368
3.79653192211106 3.50490353857996 3.48487163994676
0.811146731099972 1.51247063222505 6.74194716312702
3.97777063894439 1.42442192280196 11.8071136433953
1.14547657514211 4.01708339831801 8.81819097765566
3.67131474201331 3.94838040006486 10.5539168204765
1.37028595658321 6.78914321829569 13.9405555024494
4.22397202959166 5.79373138624227 5.22158787938067
0.879006987699207 8.83889707852216 2.09612020796767
3.44527572056173 8.31992408012040 3.62319019112693
1.75099099988767 6.31830089558422 6.89631645623934
3.76666709175263 6.33431412473538 12.1557656566971
0.718765084497451 8.88469160470643 8.47817849755952
3.36728168975729 9.78243387243742 9.45494362222728
6.17516285213976 1.54311709306531 4.940843858534316E-003
8.36340789697926 1.33755092988651 4.63252400989352
6.05538271936635 4.11435892032283 1.54492000887857
8.82133764984368 3.20581017994657 2.25172501085666
6.16380361329831 1.90056407951596 6.75517275027879
8.82173498495650 1.22055096147478 12.2958239085776
5.98540784570165 4.45046862067745 8.75808615215752
7.62969697010775 3.72011193457604 11.1580781113155
6.23892486902868 6.85221836391348 13.9875197957148
9.01198390596534 6.27307106340095 5.16787971809811
5.73339790311453 9.20508515629946 1.92574137985532
8.32631907217906 8.56849111059982 3.37937724128185
6.48477586157579 6.67510904043875 6.77114031067980
8.67100963290662 6.35677351996519 12.3567980358513
6.29583372248260 9.25742512545276 8.82081148723748
8.28942395707393 8.74035936762999 10.5696482774217
0.901205667489754 0.557346067711524 2.20461998099355
3.52582833493574 1.98659713690014 3.87619781109908
1.29647898394301 3.22204944148091 0.250763882024304
3.60175836525296 4.35201564288308 4.84952478601678
5.23734430009254 3.73134265691400 2.93590656980672
2.93061229499004 3.81271091402117 2.18432012100223
2.11116180905197 1.08541725891332 5.97443547867791
9.55346204198225 2.12363074160363 5.49789345299556
0.355895051989689 0.383308519362884 7.83529527587895
4.57087927666330 2.53872633865337 10.8191375151623
0.958397079330411 2.86603147090331 7.64000852475236
3.58073558935291 4.71087383266719 11.9535125486330
4.60641174589956 4.70101979630198 9.51884710378390
2.23754301550002 3.48835392050594 9.90265310813653
2.52771327886010 2.04645797955290 12.2641090512020
0.288401764164077 1.20227557303525 13.2234664663819
1.10714938317105 5.67538233639367 1.10769911929837
4.01570013125885 6.76803443522925 3.89623170290658
1.23772067249813 8.25946237011458 0.699679925198308
3.57674854460421 9.43705984806362 4.81503303263235
4.11222971516470 8.93814871675380 2.33232686356602
1.75571437012354 8.14888416417765 3.24509279337041
3.31221814036229 6.24053190333976 6.47986890273030
0.590170388964644 5.90147906928943 5.86459758939922
1.79594247928798 5.23037412976910 8.07505521821114
3.19144968815526 6.91393330604367 10.7249217506838
1.18840658694200 7.80077763863168 7.30665189051810
3.68777322514288 0.118864874499442 10.9413208671420
4.69164525715734 8.90122149874618 8.95085700738790
1.87437622222312 9.10070493816400 9.50833024715894
2.93229269916855 6.94332866856066 13.3812027188733
0.346480853344654 6.44646242844425 12.7259776511978
6.13870644340653 0.837638049245761 1.53039058941223
8.22463519043406 2.05424886328049 3.23135357514856
5.99674382812214 3.08767743291204 0.248837764403264
8.47982091563277 4.69113960241179 4.96160442903034
0.285303901888893 3.72124450178775 2.69908971881258
7.58181528167966 4.16711498634791 2.04079850615089
7.11482328650494 1.86304187113689 5.52908274000140
4.69544275058452 1.47746812411855 6.24399757111892
6.45462248037654 0.787830177116751 7.87831383043178
8.61160818594274 2.33923898983804 11.2103833704453
5.94350035938557 3.40762877661906 7.46273790940052
8.43101350431471 4.84554700486523 11.9324575547934
9.72062771543967 4.83682057114460 9.38433734788617
7.24070334463910 4.10157982401454 9.62310708588576
7.55303149898369 1.22379065474805 13.3007163464177
4.87690569063085 0.898019456049281 13.1715598013855
5.76071903998879 5.69363603031023 0.966436720453296
8.99844921033574 7.11586792688558 3.86074609854109
5.94093034415806 8.33738631680633 0.566241613730924
8.52662086150231 9.63779359459507 4.69130629709550
9.11329543335536 8.95388967846650 2.07328243861262
6.71853186034739 8.64198018931356 3.05484033654481
8.13003000713544 6.88234018573797 6.42261794406856
5.69421563310293 5.66865347192871 5.68134274781664
6.33080451425205 6.00759895245965 8.30314521425656
7.92358660695849 7.25525476779111 11.2376526041879
5.81699649652405 8.15175962582986 6.32371793264442
9.10548672880359 9.60618319114282 11.6804798017762
9.25937132837728 8.66364475653028 9.22755916492572
6.84968431247307 9.50854819738784 10.2500513765989
7.87569883104371 6.64868920110092 13.7221481474531
5.39552129619585 6.64752049105263 12.5556141660717
7.20696131260152 8.22963903748056 8.20142865375366
4.97153083508752 8.22014103993805 6.84802219472674
9.12182292201572 2.41684213858755 1.15482558080429
9.18407418626556 3.97093241564455 5.42079350315655
3.16473602348282 1.02724992465264 8.41025564260826
2.93811142114935 7.86196778517176 10.8558776776291
1.72175313564576 0.788920967810954 2.67535436958109
2.53751602033951 1.01404125396722 0.487658380006659
6.34461988057495 3.55972272955768 11.8123369804962
8.75970687434844 4.50062132937041 9.24852952925127
==================================================
Total energy (eV)
--------------------------------------------------
-778.091004446596
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
5.138485315965359E-002 -0.886558073222133 -2.45069353036071
-0.804748508504445 1.01580224009765 3.20608350817986
-1.261912150026332E-002 -0.107627398083867 -0.182051976059274
-0.984317329976442 0.342727723852138 0.714853779430639
-1.37030109539909 1.30883899696085 1.16233917317510
-0.186870074649980 -0.388092394214408 2.66451194699006
-0.593101872664966 -1.63173465352605 -0.343378566281533
-0.935094939871352 -2.66527771694950 -0.246670715013532
0.706787944251947 0.841812891404891 0.970749883361396
-2.40672636893867 0.598140835966161 -0.960307974846801
-2.58733751430029 1.02390805497510 1.04144983065594
-2.33565461621977 -1.68440208045701 0.806268541315424
-1.04896527356093 -1.707276087888537E-002 0.980046495291171
2.10052749398454 -8.339681046401454E-002 -0.335733721632431
-2.90648885970140 -3.03009647033164 -9.438955437637535E-002
0.280537578192047 0.619397491576658 -1.58329796517474
-1.52636585637274 -2.78671167527131 6.927209448243463E-002
0.441490100941778 1.06076829042625 1.94452170970333
0.246876891740809 2.00445336557961 -0.131247432901481
-6.533745709608665E-002 -0.757259748858652 0.589530840924326
-1.88127874169912 0.588323990675364 2.34088418075349
1.68988142278308 -2.62117618386810 0.696337532074487
-1.02458878043550 0.940911202549726 -3.58354601486457
0.333444460472285 -1.95469534521239 0.827157204222605
6.553526585062491E-002 -5.137952291653013E-002 -1.29034817127412
-0.404237631551821 -3.04307795003388 2.83212696005826
-1.00483888199754 -0.441303965277292 -1.17489357247053
-0.438045962618944 -0.133701033901299 2.21491163702563
1.46143800849080 -0.142247524385225 -0.376825811743660
0.368644594579317 0.888063817881847 -5.585414484525243E-002
-0.967871999760541 1.14808320492468 -4.17801150263203
1.04632659567862 -0.427458636486109 8.984368240453758E-002
0.864379527881809 0.109981597293845 0.292149040579813
-0.342359219385628 -1.13806542999353 -0.535872899212374
-4.507132124870239E-002 2.22490584330773 1.19758615412329
-0.390032904785472 -0.579851986787092 -0.690287765129309
3.02411254717337 0.582415660288245 -2.14325353986939
-2.29326381485296 1.13938130654962 -0.963842673511324
1.75800348327091 -1.199829864596895E-002 -1.01782809404487
0.716451275084512 -0.722740937072027 1.811272166277826E-002
-0.665921064269306 1.32085872020935 -1.66479048237843
3.527463996550556E-002 0.886285506760014 -0.308770850581834
-0.166017091366091 5.058128543389402E-002 0.205943047445509
-3.627427023993358E-002 0.955046588352165 0.889057650790036
0.120429743500858 0.328355039026146 -0.539678871521034
0.669612759445147 0.329486978179653 0.489461027086550
0.449970522872430 -0.373279423596234 1.01967428348630
-0.784795095136358 -0.780316636470656 0.121322596395306
0.882428119397411 -8.813822115758183E-002 -7.743016516332547E-002
-0.474281145046114 1.60208628015440 0.469129358688086
0.338914881030903 -1.63767941620737 -3.05540423435937
0.515814618898511 -2.57654941482796 -0.820148552471082
2.29060174074445 1.05917519243383 -1.36039187139082
2.44220132798469 -0.152110909718353 1.40428783778713
-0.176373942267818 1.49772374450957 -0.427156948020923
1.37107558856646 -0.534380943016546 -0.786218710589251
0.719338179068506 1.78822635899451 -0.353822755125896
0.354661032109133 0.824977273015051 0.834259747770263
0.215645750010485 1.00848260898174 1.19605626713479
5.948142818287123E-002 -0.902683860077959 0.172816199971592
-0.721690026391194 -2.553883594699374E-003 -0.594146683872521
2.65384494097992 -0.370358000619188 1.63456129823926
-1.73028517491437 -0.476537933706448 1.03120153377946
-0.268412801880312 0.136816354402483 -1.318325965561905E-002
-0.600548528091679 -0.106156381770343 -0.803938959693188
0.401923497356976 -0.225907244292797 8.614703163446731E-002
-0.795499579950526 2.33994300956255 1.09305490562886
2.54641420097201 -1.34954459681665 1.19620227892374
0.795113204039397 0.567144424854571 0.314543304727398
-0.379404052625396 1.35394827410724 -0.340482424814345
0.605302852641392 -0.241459435104837 -1.26829547592235
-1.74593032620044 -0.356170162425652 -1.44518930604571
0.588801627940219 -1.24749848590383 1.34577988550014
-1.42589382731451 2.37920296671007 -1.80175192686233
0.359239187871081 -0.220090392556935 0.614494724673793
0.854943483289422 -0.249344587140029 0.281756205474275
-1.64695439628759 -0.760828207874969 -2.926473968124075E-002
2.07857246024831 -1.11260435155176 1.39440986811981
0.323004493646957 -0.373481262464948 -9.950924244770150E-002
0.274595262285624 1.57755292290322 -1.16832160516725
-0.493843379501681 -2.42240256168871 1.47860732587304
-1.55443940986708 2.34245801064518 -2.25842076044440
0.240249502757219 -0.495641144086377 -0.318607605251235
3.559345495865059E-002 -0.544292954883053 -1.24348438658088
1.63442821866827 1.661193852556736E-002 -0.796866774517406
0.578642021951989 -0.661811039483946 1.08145278314055
-2.00930744382841 -0.260152900700698 -0.157091297970493
3.17438954755108 0.138926665923177 1.17219698327590
-1.031951898082323E-002 0.447709984839409 -2.19148778647039
0.781649901967715 1.53407965832245 -1.46217018738770
-0.927332568486040 -0.720936798011396 1.23037052905448
-0.806523418657533 1.60748145883571 0.751983823639587
0.823343263773308 2.273095353555303E-002 -0.267664363996408
1.87966112408350 1.291816650459269E-002 2.98327746476895
-1.35638304560435 0.404600219135065 1.07706065969104
-1.05901590369918 -4.166447107829470E-002 0.142261288567187
-0.662292385157686 0.525984766475786 0.506911599317799
0.334963280425368 0.337913547421510 -0.604246511369947
0.126944727537174 -0.680162192371554 -1.83688911165986
-2.38648524402604 2.15286460466593 -1.57600752100249
0.418099985067676 -0.502622578863775 0.848199172619136
-0.138336844896637 -0.677629267946601 -0.284630478907494
0.100900277875637 0.544953875961154 -3.272136623465893E-002
0.454447150397042 -0.478310796658330 0.517891740307661
1.501015623857536E-002 -0.220779620162984 0.264037816768191
1.82474344500825 0.643700222500394 -0.184258400760712
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-23.4420640340901 -18.6996421271880 0.343930628544231
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.97661412156936 -7.77287081805885 0.925777366636436
**************************************************
Configuration num. 208
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.121141682607769
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.92370510293665 0.308830538509917 -0.129009990907471
-7.595089502954442E-013 9.93752626522411 5.590149071948824E-002
-4.884605359880087E-014 1.309955652395256E-013 14.0255801034445
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.71357623028989 1.88370617851812 13.5599285495508
3.50171478090988 0.963608313330450 5.17405127243425
1.37590812652580 4.27949634375295 1.56951128225299
3.75762196563935 3.59690673304064 3.34800075328280
0.794163074183646 1.58439758970966 6.80681716655301
3.98288938710743 1.36753007249125 11.9173762214934
1.13106827728363 4.00310491901421 8.85220546998053
3.70377101839602 3.78147881728721 10.5108281887095
1.38770094262930 6.91973484627708 13.8264388924874
4.28665816422409 5.82179042592318 5.14975176956272
0.905678221767534 8.90099685825921 2.07911443472337
3.47508502315336 8.27632982950736 3.52568227580478
1.82865164843976 6.41689473367884 6.84883062619230
3.83325693502728 6.21510301986784 12.1395449547508
0.676402996238109 8.86124718428646 8.52259416529440
3.51730434240835 9.82635887391579 9.33942255629610
6.22297625207157 1.53242544798981 3.693734296402753E-002
8.46095815980548 1.44472529283456 4.61175022042112
6.04465108892274 4.25116620004450 1.50120049986023
8.86169103350127 3.22678346305198 2.13982270316536
6.10894882637170 1.81778283827549 6.78220270119110
8.95871816325475 1.24291335512755 12.2799764569729
6.02402207289758 4.45205317459463 8.61151640089674
7.65758607999349 3.66090592199300 11.2824769142892
6.28318312817584 6.85729925676349 13.9447354176319
9.03104914214610 6.31801058042686 5.23276430149671
5.72949823935556 9.29669535980213 1.90736077086847
8.22184109421851 8.66135175395608 3.43154306410654
6.52162082493065 6.76461094245769 6.76482922958636
8.69734582991422 6.47501538345418 12.3559367851259
6.31428791706075 9.36019358428228 8.73944253716540
8.38760196696505 8.87196379677692 10.5822743913500
0.970202785282080 0.553741630484485 2.42566020247354
3.55860484350005 2.06473900083569 3.83836468294362
1.30573887102829 3.30337560535903 0.190990964972119
3.54883102551660 4.44232600718412 4.72601644449620
5.30629172490178 3.75960901156633 2.83886850113951
2.88569713555160 4.09223184000413 2.16393729235688
2.11544412925993 1.18709659678610 5.91164936717003
9.70212986358113 2.13657834076985 5.37593481313930
0.317347610440396 0.310350517897390 7.73081882250954
4.75406986737838 2.50031959194209 10.9197110352535
0.855871359077267 2.91833919726053 7.64745602587582
3.58335457340000 4.63047352338870 11.8764633287285
4.66087652730525 4.65451456976716 9.44750301336389
2.20370547877432 3.57511141586207 9.84959481416912
2.55875263624230 2.10133731774587 12.1976014636262
0.347221025364606 1.14372184065380 13.3481029680652
1.05117914878738 5.66331263480826 0.859666083733984
4.04357463537725 6.81853051196727 3.90174457043229
1.14391918796311 8.35450858392862 0.531214982560345
3.64235850408975 9.33553257060375 4.85888574758024
4.15469359645057 9.12291880539235 2.27762456655047
1.90754361123409 8.13495718535042 3.05477992883331
3.30414387848150 6.46849922599979 6.27944735620803
0.638296196727043 5.90864545468825 5.87159090770153
1.79177840126028 5.37781370603780 8.15274384284684
3.25473980227649 6.71623315041949 10.7362949160795
1.21889975022017 7.80853226013419 7.39024912140092
3.58791595519165 10.0481612760174 11.0450392795167
4.71810275348364 8.85792975635266 8.83200585373426
1.97955043711081 9.11051338698852 9.55483972377442
2.87345893631377 6.87938541874503 13.3477481621365
0.310458350584918 6.61631099506883 12.6258917721562
6.01870801259077 0.924468592536338 1.53659675843023
8.34087571019866 2.02957595001299 3.12813355913089
5.80245024404509 3.06088066034999 0.373852089364083
8.56643110147802 4.77790244518678 5.03535608093615
0.285284827561060 3.83937186032062 2.78525275926537
7.61282302722049 4.18555342726189 2.08675435751003
7.09873108247082 1.78857818034031 5.50340674543109
4.71991045562702 1.35925107919294 6.12964974786375
6.50182293557848 0.894462733528573 7.98438099504408
8.73366935993837 2.36979024265761 11.1993171927540
6.01189034462471 3.31233691322853 7.52385083513519
8.47004822209842 4.91054840384926 11.9244696430674
9.71096675379012 4.97493278411760 9.26446352011855
7.27113934078227 4.06652908513597 9.67464398142868
7.58721348176032 1.24039122819012 13.2393632437128
4.99130506611486 1.15216118323264 13.0994151710365
5.68263670624231 5.76041974682750 0.928387007346203
8.81633717205622 7.10061500116610 3.90001690489837
6.12601623503062 8.39536628689261 0.598845478223460
8.51182864102489 9.78814741883184 4.60928120905865
9.20800460259582 8.90739651051359 2.13763864645154
6.64823382184149 8.61968253107604 3.01304324120914
8.08387808371479 6.97984118317136 6.35730412959136
5.84623669039927 5.73300683600687 5.66577941599005
6.31838746708876 6.01299606084554 8.19287557428329
8.07339525179933 7.41550454758904 11.2108962184941
5.74473095749630 8.16407378409725 6.49670250034660
9.07959558239678 9.67787776705955 11.7665015861082
9.25181754848401 8.66570720699197 9.20366956903239
6.84219205518941 9.46061885057266 10.3262792606532
7.84354879687714 6.66675099694725 13.7396233299463
5.36154505829168 6.67538101496545 12.5693947336566
7.32210300907735 8.33855647787444 8.37449587921775
5.01065427525483 8.42922520449563 5.95582122270631
9.19697271207442 2.59391230524984 0.857874129250165
9.08574741154010 4.05340381610509 5.31739953841867
3.62419039932460 1.02284238815861 8.35601503173309
2.91232851878904 7.68997634515582 10.5646922160784
1.66192462606395 1.12223329450259 2.70764892803227
2.68577433669290 1.07772642394466 0.380103219318565
6.49946944344009 3.21340162159249 12.1728252425433
8.83792991015707 4.70179595969309 9.24308457456930
==================================================
Total energy (eV)
--------------------------------------------------
-777.833468391687
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.58618242243870 0.579717425661384 1.80483544073569
0.342150125726727 2.40631613003383 -1.51798421441770
-0.814683786833517 -1.66707900590138 -0.966115708337608
2.32620709056570 -1.31665368997489 2.15743656644660
-0.355847429552297 -1.34492329260554 -1.95390028365862
0.729283058238619 1.05110999580358 -2.50205960440732
-1.39165137258491 3.89830144503049 -3.94612723064074
1.64598059800665 0.289236494632906 -0.813769708820119
-2.20180544196107 -1.02687598729684 1.29045666389193
-1.034371203192891E-002 -0.314075865143966 0.886107021837228
-1.89967762405633 0.599078618655380 -1.15993483331972
-0.797845043488692 1.50515579555845 3.787563996450824E-002
-2.45697774686351 -2.18204544779748 2.84732619400333
-0.353459940973407 1.05176847370828 0.732085644461941
1.04821358450038 -1.15349241755925 0.174767344970949
-1.57754581212416 -0.701282913364198 2.82081642022726
-8.729531312630298E-002 0.817802445267912 -0.392252139213160
-1.55991304938043 1.13735469381449 1.04651586203959
1.98830616112740 -0.627628769658750 -1.643781487511903E-002
1.19872908354877 -0.277143500556709 0.512751731577746
0.300503689029223 2.34268212217235 -1.45237185241700
-0.730932765168028 -0.985106449835162 2.52760589467658
0.794909740148577 0.989632564209105 2.42499657000844
-0.503371354602210 2.114532752295385E-002 -1.02509893272618
-1.97779910871480 2.19911422032799 2.826112940506059E-002
0.668905003701542 -2.27063280298952 1.42244241965236
-0.263520036401089 -0.781952694707190 -2.13524876596653
2.29339771522445 -1.85948857739558 0.363621851478884
0.294780475318259 -0.333991742970456 -0.808952146955832
-0.399094282089494 -0.794160125631135 -0.654726506033365
1.928760592271939E-002 -0.916480144763660 0.800621605185718
-1.82938791160437 -1.19120766333321 -0.310651659740540
-1.41226446601536 -0.994784984677339 -1.02972212048219
-0.685838242288529 -2.33855025329278 0.859637597375060
0.422268949275181 0.675653688478766 1.42468275661435
0.512744232266742 6.335672968871511E-002 0.124871572134608
-1.26829522193160 0.501149429968955 0.604870208882080
-1.95254222126634 0.884641549864554 -1.66869241377309
-0.575043636013990 0.134749651160922 1.29070977966749
0.348940388744252 4.226112593118762E-002 1.21528226810857
-5.658655588813969E-002 1.20107607475810 -0.593255588360355
-2.38963821844825 0.121322118399203 -0.601907637613836
0.218299523534900 0.138327730487092 0.651594642300040
0.345800189778779 0.130302954559850 1.31625144543166
-1.28127432710841 -1.24786974615802 0.487040016372982
3.28866452677445 -2.05466165515815 2.90520054802775
-0.164797170181104 4.146607139508585E-002 0.131720514084757
-1.96049360291718 -1.18915050950060 -1.03278110054620
0.335882130279537 1.84167535219208 0.367959998367776
0.587794194570146 1.22339926974524 -1.21348189108998
0.121795371585611 0.508849906161152 0.649888622381198
1.646411136358216E-002 -1.53125845263505 -1.33397961949491
4.322237612602197E-002 -0.786497404266924 0.806954087150274
1.25232569835618 -0.966537333429196 1.32962715612126
0.861348268461436 0.439670338987533 -9.604783154412822E-004
0.821847897314463 0.225054042146737 -0.908746389714686
0.534380989438509 -0.210869660919654 -1.08442330498915
-0.938029580162432 3.49102284204648 -1.30292700264203
-0.147911671478054 1.59061425716425 0.620088397220697
0.975812400272724 -0.449400828590441 -1.50135696029219
0.477483913120092 0.506533593239077 0.204231839306603
0.273231084289556 0.208052343619642 -1.46179832201673
2.26777994371793 -0.762143310255299 -1.01870683225850
0.745549582579622 0.195427502477131 0.458963994349725
0.477076951914996 -1.15724287637743 -2.469011282372074E-002
0.486971988375596 0.108769782563652 0.156750166657309
0.730551509169239 2.21331026987058 0.182468197721379
-1.52771171970028 1.06719063179363 -0.751721399337981
0.262915519394677 -0.572686529498007 -1.82108221550219
-2.07434753186725 1.88841432049021 -1.55242282088211
0.734713383117265 0.183675608289618 2.159115803710103E-002
-0.612404757075570 -2.945478614144232E-002 0.427468199785765
0.452110171307197 -1.98309927318591 1.55508559082096
-0.396969389111999 1.53284474768540 -1.21841311894710
-0.238911747473075 -1.30461592819091 -1.94137809573133
0.234661555029402 0.231095030402232 0.314782666733968
2.98466784233574 0.794220396188945 0.643360708184488
-0.216770029363888 -0.433264241361001 1.08485006003329
0.383083510766573 -1.620819556670818E-003 0.640823363522822
-0.185403460688539 -1.58175660710913 0.544439499531765
-0.117752368911437 -1.89971630162974 1.35416703873558
-1.45022235730760 3.55766949359685 -2.34458187280254
-0.510035842043968 -1.03055258726338 -1.14623178600673
2.687799100920504E-002 -2.01977898991338 -0.604592101550948
7.298929888191362E-002 0.227187682775940 0.483017194407822
1.24168840527460 -8.166585573353202E-002 2.05602061901158
-0.837525962851893 0.520489331508011 1.26126773149465
-1.63986066326172 -0.340550323294586 -0.948043641370599
0.432344520972354 -4.671605569339350E-002 -0.651079238130143
-0.114657337001606 -0.412526620213634 -0.402967664440874
1.34202360718491 0.614366186809298 1.06362875974920
0.907462072397828 0.862908756815269 -8.810634598570721E-002
1.31221881324986 0.716379017897359 0.107288155541782
0.883591813527503 0.633468356725626 -0.727042250464948
1.13573230870199 -0.156099270050664 -0.392161617249460
0.141553323488794 -0.142189648737081 0.255926440539971
-0.670184641295422 0.100446158437108 -0.767684930400395
-1.05964605570733 0.115794844295555 -0.601911624207739
-0.232982979399509 0.141181024482277 0.193007199175998
1.29146390739993 -1.41756751098884 0.614012577391450
-0.549905251798686 0.377009869774143 0.300921212189771
0.761505220173768 -2.49461992691139 0.528306526203731
1.65021333003834 0.654978016488697 0.394636045596499
-0.636999133322730 0.288612125717751 -0.159069257376571
0.900454654988674 0.780737128598673 -0.921827802910832
-3.45054088753097 -1.29275396139014 -5.112343908333109E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-20.0281117588909 -23.3865077185910 -24.3998576303665
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-7.58350491006975 -7.79600315024975 12.2359384366367
**************************************************
Configuration num. 209
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.121141682607769
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.92308878160743 0.342653543557422 -0.125787514300272
-7.841910619220474E-013 9.94712141690855 4.883908838245420E-002
-4.897067373570070E-014 1.326172924666328E-013 14.0137407786231
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.79849003353810 1.81069480849097 13.5790272122022
3.45137633966475 0.972273208445503 5.06575316625253
1.30796449527162 4.26784428115825 1.47970005573451
3.77303042462436 3.59358380200856 3.40148684841541
0.726099293504598 1.62328280709460 6.77614833771319
3.95471809747022 1.40224071049058 11.7708514843847
1.17816548806054 4.15078022940804 8.70938941493675
3.80745680385338 3.83084508467455 10.5183695832038
1.31655836922711 6.94345220154484 13.8399756778184
4.23228175050814 5.93357267381201 5.10355751241754
0.833665018997454 8.90382756947374 2.08388929665015
3.39529345153796 8.36169063133635 3.53094125086512
1.76137400438510 6.47409222835899 6.92700576677156
3.82256840122531 6.25289705206051 12.1304629278183
0.696913364865564 8.86276171370133 8.46818833945975
3.43187556723885 9.84493589057945 9.37694295276594
6.18803934337912 1.53626226673321 -2.755597115798122E-002
8.39511270390421 1.45946755334217 4.65273361404943
6.12499314440979 4.19283694787485 1.56938056414463
8.90778486227638 3.30436114374230 2.19932794851239
6.08466837529131 1.87654160578263 6.76989973906666
8.93338488314276 1.22621589382486 12.3343761788965
6.12397061782671 4.46095080885244 8.64756431507788
7.81114214426534 3.69520263521094 11.1690436100326
6.21749676820378 6.80767571228936 13.9500903972990
9.02153268350286 6.28817884830830 5.21635592883643
5.78875156912104 9.25265182257122 1.88681904703056
8.30235124201298 8.66180848885325 3.43239561803347
6.52275871896609 6.74576012236557 6.67712704297087
8.63609070390676 6.46494264944135 12.3275849366925
6.27605509458262 9.28967935476911 8.71134428521605
8.37444868955688 8.92490244527322 10.5155159197624
0.956138140921993 0.628862244349686 2.34003336382032
3.38348423529691 2.02892030449078 3.77076940977469
1.29734314966258 3.25987007127679 0.152782696801852
3.52341938761816 4.45737234036602 4.77304539113093
5.28785357721631 3.85186059894646 2.88107524549482
2.81598515448028 4.28952533137559 2.22811604496243
2.09329196752974 1.20491225493182 5.91408923468783
9.76146076512659 2.14907975532926 5.28241370827463
0.297219528222921 0.353518138533761 7.65231080540025
4.59900742342646 2.50650112561434 10.8234642756411
0.854324930606456 3.00934009996948 7.60580405147034
3.65244950621449 4.65403243666262 11.9282244485573
4.71723327700230 4.40604825655520 9.32742297019164
2.31664689786941 3.64568070254810 9.86850747580876
2.60413380999820 2.23947690632630 12.2708740505134
0.385574801025159 1.03386238722180 13.2799038578546
1.07941115186410 5.77925009299541 0.921312868922157
4.09850258553006 6.95392660072793 3.92155752042328
1.15753510146905 8.41409839301849 0.510868433701521
3.52325487321067 9.33586224726683 4.80239371298802
4.24572263623725 9.10522888784645 2.31546932665336
1.93071248601095 8.09491950573785 3.08851212536992
3.31249450148902 6.64883495522410 6.22544890439095
0.720652960723185 5.86358516782442 5.81019263532149
1.78288508289707 5.44490722329947 8.11408674194222
3.38524174266232 6.82942974995008 10.6619634097353
1.12407631867890 7.93603480450375 7.30508162406527
3.60274337585019 10.0391462301083 10.9779745700287
4.64040737593248 8.92684575955287 8.81805594817484
1.95215831840375 9.14638865964844 9.42887579265640
2.88641233651278 6.85915171381099 13.3694789556554
0.314709351581779 6.64313915746875 12.6097052198541
6.09216872322589 0.842766935334436 1.47173750411187
8.38048838649698 1.98370166148465 3.05425137600373
5.94051280398961 3.10716247946904 0.400246869494143
8.58601458744062 4.66534351877931 4.96940617990508
0.275742271256252 3.88764850532710 2.67083969053679
7.63742972153970 4.30548658775870 2.04338526918862
7.09875118938020 1.72768103405401 5.53263570468543
4.66687932883494 1.33004700532134 6.05710646912060
6.46881725436349 0.852318980546394 8.00547254184818
8.81810794771912 2.44175118370796 11.0830821529673
6.03586388979763 3.25066490933046 7.51575646089835
8.60284219733161 4.96566177645929 11.8291616246585
9.68467596591176 4.97360151557334 9.25029659592613
7.27001898290834 4.06485463542047 9.69503105395536
7.58523939219227 1.23625995323696 13.2473067516444
4.85414416864330 1.06411366178463 13.0511900952506
5.62329779000723 5.65872053540645 0.971691643692200
8.76829443820952 7.18156449610057 3.85850119304872
6.12399348839831 8.33440616975580 0.507115993320932
8.57428112755531 9.75706813477326 4.61076312453204
9.25927228423279 8.92310550513343 2.16601619257316
6.71294088747887 8.68249559189401 3.08961667142157
8.11458342644922 6.94553765641347 6.44701144133384
5.82485978345177 5.82504348865801 5.48785383843611
6.28110273963030 6.02189986819722 8.10165390683312
8.12824150358536 7.49422252088728 11.1936989066925
5.82915550078025 8.22582061215142 6.59494400314466
9.17299228043279 9.67228774207104 11.7573342884191
9.44533411499155 8.61841282178292 9.28105488085769
6.85827341944388 9.50384604220189 10.2279586261344
7.83002063532687 6.80539420777286 13.7262767823018
5.35458386759729 6.69699525073279 12.5779297853289
7.05606622577051 8.18115129226025 8.32843786553077
4.95451241342226 8.38331758515125 6.13745000256005
9.17413637213983 2.58387863866031 0.957487752377300
9.21788055437049 3.93640269040689 5.01422301452827
3.18247828793037 1.25707202317197 8.58584489767325
2.96204216938236 7.51237889893298 10.4897686478797
1.73305305210856 0.800244156475873 2.91271438466028
2.50403148125899 0.946099161054237 0.560278500491656
6.54471438686741 3.76114315390709 11.8328977029156
8.84494617525411 4.28726566204608 9.22770026963181
==================================================
Total energy (eV)
--------------------------------------------------
-777.922737676239
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.68830894592258 0.203925832048691 1.89405910124281
-0.657371524351344 1.98075140837876 1.36955442219749
2.64966596066981 0.295155627896319 -0.906184567551624
-1.40463730239061 0.689677812560390 -0.754217740136474
2.13877668796293 -0.581398065429341 -1.67075820565537
-0.732100718674197 9.678470236840643E-002 1.11262360574583
-0.229731070523296 -2.17872622574958 3.34166458472178
-2.30025333620425 1.80827157753973 -0.743796256203121
0.948537921503794 -0.198047210358409 -0.145423950671320
-0.462203856916971 -1.97450039964178 0.657826634353761
3.13930907541692 1.03269517569394 -1.47928344164862
2.98315079829605 -0.456529454281007 -0.863964946404287
0.471519951250071 0.800384609281660 -2.86010112666613
-0.627866880176737 1.59566463551434 0.742310983381914
-1.07221112231318 2.73736176893840 1.08930505136166
-1.05096207497098 1.35933440621477 -0.556631701455839
-2.10207374112175 0.382404964033830 0.413232702760841
1.30357053881721 -0.660864479819915 -1.82446389776858
-0.439201745817302 1.63105537499804 -0.840923191631255
-1.23470563370337 -1.36699358253086 -0.532135912364750
-1.35004345569283 -2.91057440735544 -0.319138101596124
1.07178362862688 -0.123954175430575 -1.20576637269272
-0.198621587589299 0.272848367898342 -1.67034363443266
-0.126429777864050 1.44938124917787 0.964800377916127
-0.725624986633677 0.569765527665286 0.941218213966073
1.14596191920519 -1.81094250400649 0.193787447013313
0.257104049355361 -2.00547696209168 -1.92685904204326
-0.276811335690835 8.836221798308387E-002 0.672098212233720
-0.411142033913412 -0.109187440691304 -0.655467405341409
1.79142679269172 2.55650291221206 9.063787636874460E-002
-1.60673535501104 1.11034977372606 -0.578825562959448
0.727368062085821 -1.11768796028786 1.20190952888016
0.612021097470278 -1.80475246410365 6.039502477338089E-002
0.406163741535941 -0.614348876295124 -7.979734191598066E-002
0.185667254760303 1.05143920607578 1.69755605422079
1.12413958508959 0.719639732668960 0.279425835369849
-0.890260974904847 -0.795153784034290 1.07988081965626
-0.442512872418872 -1.18802784466205 5.277587129842289E-002
-8.225396670593255E-002 0.205907030242829 0.937231793850976
-1.81281194416567 0.282102745808486 0.439712577062096
-0.574473983382763 -0.541993589347615 1.01924617133492
1.59532763347740 -1.51950901171660 -0.265325909467403
7.319861171661832E-002 -0.868653217206182 -0.487884162193607
0.800897504404712 0.134823602714129 -0.266660567314655
-1.13392322937531 1.18658407568807 0.550868298395896
-1.19169361468955 1.102239177836291E-002 -1.22565653790527
0.880846657485055 -1.47267037797000 -0.793909645760388
-0.201923981363558 0.433268113194604 -0.144918979128174
-0.435975871677228 -0.747270225096687 0.991954798505385
0.108185546076753 1.28568375253110 -2.23100251654945
-0.181198517761050 0.519083497223070 1.36377910651381
9.957167326438525E-002 0.507049619576639 0.323338667121423
-0.927847536976737 -0.431440111336373 0.620382160720519
-3.35354472443192 0.489232776246285 -1.28607205425719
-2.21013827516820 -8.008798298741704E-002 2.27005786558651
-1.15050560329183 0.558461738749194 -0.588508181603460
1.71011757489416 1.77000827116736 -0.287806757348498
7.03232442055906 -11.0208199957566 3.16641923675725
1.27123833024771 -2.41584787064419 -1.89095747168149
0.465818658310418 -0.168144105515210 0.612117225463960
0.492336610257877 0.438191725878978 3.682904444459126E-003
0.720077705708904 -0.469005686161250 -8.402516538025514E-003
0.196984417101097 -0.439203858567225 -1.03572405960302
-1.04380397644040 -0.543515934521817 0.128002224181215
0.263227377431446 0.101111865723481 -0.968738482438591
-3.393811351269591E-002 0.506679653919101 2.30922423226498
0.218558732917647 -0.920274836098333 -1.23024811703587
-0.533144296096700 2.25593826952440 9.723990240367614E-002
-0.231504890290016 -0.295287327538021 0.320019493210401
1.01002187351402 0.424594712761086 6.157712043387169E-002
0.178323337103906 0.719616201151189 2.349016668023570E-003
1.30282615177075 0.823157081475425 0.742851467512776
-4.815571438122503E-002 -0.752515666428683 -0.581590350994694
-0.137051670719061 -1.98494870343261 1.70840996218305
0.327673051425593 2.61274342649735 0.176524576789058
-1.774947191781012E-002 -1.14516286250090 7.692822749801559E-002
-1.69323637970047 -2.20887407469942 -0.286180209870900
1.04757724025887 -6.584518047256152E-002 -1.21747328981836
9.154679413173093E-002 0.314910102742402 -0.191151013842573
2.18568493915612 8.226761418704293E-002 1.35245502186249
0.857682958356535 -5.418506999124342E-002 -0.136277466314297
0.137109970033155 -1.13559964030196 1.34345383570120
-1.12094000071962 1.03145313755199 1.63281289215142
6.903486953099215E-002 0.628253586070031 0.109560642900997
-2.43336466185307 -0.360485326863601 -5.840055859327339E-002
0.371522853564311 0.193238063576917 0.119468270092895
0.612565823515149 -0.602040449814771 -0.896063152402860
-0.402995426965296 -1.777322005888326E-003 0.442650192269751
0.197631831642728 -1.77291737219996 0.434712382428724
-0.914824149472411 -1.30460300493517 -0.390068233494603
-1.10060473149563 0.791929138104948 -0.992224950542754
-1.04403452446116 1.52102468653926 -1.14686531162300
-1.02212451416073 0.876015321687495 1.169760494757800E-002
1.21279357985865 0.587482879081240 0.496972301896266
0.613319440477996 -1.57987367712833 -0.947213708051176
-0.307047133170895 -0.495789331980348 -0.658654561365438
0.962053231235102 -0.492987514701954 -9.335527402490494E-002
0.882612238502575 -0.265422267374689 0.488862477948545
-8.384813393791678E-002 0.282680849968602 -0.315012321122607
0.740074067670887 -4.037438480227112E-002 0.312612094049317
0.579051606862684 -1.17877141085256 0.544028912240686
-6.79001214196237 10.9231862917478 -2.54465312679616
-0.105579751772175 0.455269398869160 -0.324168464316401
0.162460698731111 0.451742447697089 -0.650219509686437
-0.527673280395151 -0.806329694193309 0.962989356229480
2.42773214185182 2.24480472399982 -0.281016211916859
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-19.6234128265782 -21.3468987257700 -19.9157641107715
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-7.45192555217583 -6.11797879041708 -6.33453001829549
**************************************************
Configuration num. 210
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.118963308092812
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.92644584940423 0.384302961228139 -0.130702601332513
-7.893794264865393E-013 9.94380932461172 4.051992541890278E-002
-4.916060999068715E-014 1.277355253089268E-013 13.9948391417888
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.82403156537525 1.84328475910315 13.6036677265074
3.44619183515108 1.07638502860624 5.04862811726522
1.38702674372189 4.29526910010138 1.44028735473918
3.69250954001441 3.65711859575863 3.43626864778184
0.836807689520184 1.60211962086883 6.68427425416107
3.91590362722437 1.45799044136967 11.7027045495800
1.18296433177088 4.14782058864610 8.79466405439965
3.76830225011703 3.89169746436342 10.4345381059454
1.33806076153655 6.90479518347143 13.8443071879540
4.22196472404980 5.98079122512598 5.10181968273585
0.838027189291782 8.88367316667564 1.98940472178877
3.46671599831626 8.39390507118388 3.53323428887371
1.76225156698780 6.50138665222961 6.83361056780378
3.86184841512701 6.38868739025955 12.1033253505102
0.692881726781150 8.95302817480760 8.39939910487474
3.43197727052705 9.83840807746896 9.42885311055415
6.14342321493729 1.58391027198898 -4.684610072023318E-002
8.47589178435675 1.44282571498524 4.59637389239709
6.19498337550468 4.17801498303439 1.59910756091198
8.96783873123319 3.23759386978226 2.21514796853598
6.03584097593875 1.79170749828580 6.69648644069838
8.97963477201536 1.32917202233106 12.3395879663066
6.13768775062396 4.47774865296471 8.48758924297598
7.84630237590710 3.79003102224604 11.1537350800061
6.24934434747464 6.84709654353114 -3.056246121853633E-002
9.08740986231303 6.17844528550652 5.24027198898270
5.79444105728811 9.15032661825183 1.79220475729207
8.36257446757971 8.66875417233647 3.44196208518875
6.59418675548865 6.78298214856121 6.66064939333089
8.68938273693970 6.59008750398694 12.2386711015700
6.25738893558930 9.31995301002248 8.61145674966088
8.40913756356473 8.92150531745514 10.5411459384408
0.953512622378372 0.568630642742487 2.31264594335269
3.43558271032649 2.05310527222115 3.75890800695074
1.36468713879185 3.22527562614408 0.266105555424379
3.57414256783608 4.47975054535163 4.86802411026652
5.26085738366292 3.84663016519718 2.98244461392037
2.79053350038746 4.26785451372948 2.26864274942578
2.13293820012890 1.27401083060474 5.91391591475526
9.70471851314582 2.15690949219365 5.32224633513814
0.226439726700606 0.425287115086810 7.68065362949533
4.58185967780649 2.54236710748385 10.7365297265033
0.846768920146802 3.00714601355157 7.51170352395897
3.80696161622060 4.69903012562510 11.9664509334267
4.68402361062352 4.45391891668242 9.35987157708377
2.35128082622145 3.63616813892448 9.73200766930456
2.60628228198230 2.26458452111116 12.2040143121240
0.481255155826263 1.02677246572651 13.2289525884123
1.15735679868158 5.83741053668691 1.12124398290452
4.07574711823846 6.96985709184892 3.75974007475249
1.15823941963225 8.28427933773076 0.532287178347806
3.41894952455702 9.43358491472797 4.78331809837097
4.25486091128168 9.13933047141893 2.34246718981099
1.85738217589579 8.26212537039531 3.10614150541058
3.30205602987125 6.66923426209434 6.37824311222481
0.714648965764624 5.83971639331337 5.82473244407161
1.85711046394677 5.53168079860424 8.09821838971835
3.50903686393229 6.98759029586862 10.6409437642751
1.11656283841446 7.99575141972488 7.19240340954982
3.63150675370694 10.0353548985921 11.0643694231503
4.65671297927426 8.93501464848586 8.85575445413372
1.92447152191721 9.24173809914181 9.42188977816052
2.79563751213067 6.80356159474069 13.2427012856691
0.320713681443132 6.65070887084514 12.6193767484625
6.05634379883313 0.779833927400099 1.33945597354954
8.45182066211214 2.00342199281581 3.11850645626563
5.91840780923053 3.18523981792182 0.321463689858249
8.66580383194978 4.69230757937879 4.81173818726121
0.279402992857675 3.80933591767999 2.65968587526204
7.69545478075237 4.36137932314372 2.03649125613923
7.14799141757418 1.69143866507508 5.57458995341117
4.70288275930832 1.28187390516888 5.97652136194243
6.52758068542076 0.873572192665718 8.01830656191627
8.92882208092555 2.41342389120946 11.0779740980429
5.99251978666073 3.34245335403417 7.38719784359520
8.62899911802592 5.00673684559037 11.8273198969137
9.75895675705685 4.95828946204769 9.32276008959716
7.36561858806689 4.05512194645839 9.65551329206418
7.58001493085352 1.27971272324035 13.1994739138431
5.01397854135004 1.03382240591087 12.9217740976751
5.80678097660170 5.68707779332235 0.887371215946251
8.66636336670228 7.25756293091726 4.02097471024923
6.04356112116207 8.30054130423009 0.466286763984934
8.69828663254172 9.76862189999364 4.55167809120513
9.19202368651094 8.96427711927289 2.12381770045605
6.73785862299382 8.70608551257889 3.06188168199412
8.18410896177597 6.88084327965262 6.41633629175016
5.84613090739330 5.87591401793736 5.43830228386353
6.32816006991057 6.06998000258353 8.11490335875720
7.90131820829568 7.49315471369694 11.1454651107378
5.85371553695201 8.31192356973599 6.46081366751157
9.06163128313622 9.85511193577155 11.7234410535347
9.44085125627031 8.67488999039375 9.21573012503596
6.94643424385805 9.55120048301005 10.1204396149524
7.79303201131447 6.67861620396341 13.5732468693690
5.38165957741719 6.75429915624123 12.5061300664730
7.32059006997519 8.31051673301497 8.12738077992629
4.93070288877230 8.20893276696477 6.43503688624738
8.98863705710453 2.71633177113416 0.908254297497775
9.30531007588251 4.05093609536287 5.24254115144584
3.54666934014971 1.11289722318533 8.71027723089104
1.77509966361236 7.42838885594555 10.8510585293783
1.73115322633369 1.04961844237746 2.72551821538335
2.69062639205158 0.950279836743458 0.275239253577654
6.75497980772318 3.11417082468936 11.9099283857743
8.72349938396198 4.38736889893777 9.18740468600450
==================================================
Total energy (eV)
--------------------------------------------------
-773.855030297189
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.757977328507896 -0.145472708238748 -2.05293123488215
-0.275611604863045 -0.943068534221646 2.748161143723796E-002
-0.539879913329857 -0.478833915482114 2.98764598104290
1.53291037246709 -0.148861507666836 0.176752633570743
-2.90941008209602 0.754222718797949 2.21291356251384
2.57024316543705 0.650565088274732 2.83904497776153
0.577341345691599 0.127318140098542 -3.59449904460770
-1.00682215050192 0.731611015675093 4.12330303752313
0.385469016072766 -2.30513009947774 0.366821574051157
-0.226677168167808 0.291318518021289 0.600658509927686
0.428171685339419 1.24427579957105 1.73152048661976
-2.67133619388534 2.03718930181876 -1.04981020381077
-0.788324288030404 0.849102123818309 1.69984210551008
0.452615499463104 -2.00779851495745 -0.405566337115941
-1.15667021326604 0.451873180916240 0.664470275115851
0.435252473529312 -1.43652365267301 1.90228270859169
0.387683977599719 0.386716617795129 -1.28987507142950
-1.29918620118216 -1.23084483154942 2.09030739841597
-2.20864750874905 1.61266184696701 -0.478700123111209
-2.58339047132749 1.21938398378429 -0.756417725523103
1.42917966223061 0.271358506886088 2.32788315529193
-0.715025403804565 1.55710178658952 -0.480226241206759
-1.93770658976439 0.103459211678297 3.64171809171006
0.955123779252685 -3.54233050346325 1.83154566817301
-0.333247369397194 -1.18801917579166 -4.24305130295506
-0.499711829764131 2.64892519768051 -1.34462420828387
0.274206377313677 1.55376898540814 1.17066038772686
-2.20199716690743 0.310594736945062 -0.113408570757377
-0.716373256453713 0.821441140800501 -0.734130842655253
-0.900065730088113 -0.961004385383736 -8.724024850295781E-002
1.58603927408826 -1.14093237631690 1.24744074057810
-0.994021295167504 0.967621288613128 -0.950513626015091
0.677547721288131 0.715761223137592 -0.476515169358970
-0.406645047628467 0.517840304506816 -0.581456121720080
2.362763874847077E-002 1.03140356963684 0.187086550538216
9.431088089508649E-002 0.468162856059166 -0.534247347248836
0.481875569527095 0.187828602615397 -1.60041662878465
2.440040710618781E-002 -0.394886015904004 -0.174945062738063
1.60145120181550 -0.134718935718297 -9.670940643710949E-002
0.362992987255951 0.790475239462131 0.481049285050516
0.553792210030955 0.241585569444320 -0.311628895932917
0.595373389327434 -1.35465839583115 -0.146424629575338
0.692988340592648 0.795081060658546 1.06557127349302
-0.471119278079868 0.408209897641863 -2.03867784630880
4.39377420930485 2.76205121331027 -4.27392662424312
-0.406859621289550 -0.790333890173007 0.815383738909451
-0.819566925043995 -0.627726018576222 1.17691218550864
-0.475812292243072 0.203075766236022 0.574562284193347
-0.509679395292366 0.481665106592226 -1.51441301049811
0.701446585093844 -2.50174314692364 1.73652972812212
-0.283209841934344 2.90417798993899 0.642135596253525
0.491162441700234 -0.511223729194472 -0.258741267463548
0.369979482178135 -0.217291674243740 -0.744221088171939
0.805612090870633 -0.793178472845141 -3.454764072450175E-002
1.83913617130564 -0.300772927024090 -2.39142291354077
-0.380820681456847 -0.332543294180402 -1.45761847566133
-0.535951728870736 -1.28521774472232 0.994990197541771
-3.85581769452771 1.41992561825984 -0.252477898230442
0.844897815762947 -1.29380318412905 -0.561763030934565
-0.570475003769031 -1.87442852439573 -1.71409325074203
0.659015316346484 -9.558270409680271E-002 -0.638297286698675
5.070574802440700E-002 -0.484014767044888 -0.368248759662937
0.742570282736937 0.139311754195339 0.321912442912194
-0.806985055222790 -0.198216929457305 -0.563530515879714
9.214690567935410E-002 -0.774236022070825 0.805140064969271
-0.551634671085064 0.711175365797742 -0.278092327409725
0.191261261786658 -0.772483004244852 0.539737130469481
0.611765923185309 -1.00836217532479 0.747370062578668
2.02681646602545 0.491743103099087 -0.866120464135346
1.59396106498348 -0.959103923187851 0.808520279020642
1.56293627973475 0.277141890857473 -1.77674856546478
0.627173179746444 0.861262101004732 1.14746168239303
-1.29829722912919 1.33505375823033 -2.31422748372530
-1.07389911022693 1.66085910411496 0.958042265925571
0.198362704663790 -1.08201870873213 -1.50586564050461
0.286573972315597 0.664155758013767 0.294779308306180
-4.03173535123529 -1.31623328436766 9.352032052608518E-002
-1.05578478740799 1.02362427061634 -3.59409790802446
0.512311409114755 0.664552132827498 0.710228298949981
-1.15661588476839 0.835664647557055 -0.530870845386197
-0.981489857746953 -2.98013263029176 2.95756890918651
1.31756629562328 -3.17972022292437 1.06641971791458
-0.582943110993070 1.99650965255683 1.06711746790454
-2.038685355226017E-002 1.21528081773278 0.887091575026155
0.903618557881236 1.858259075001742E-003 -1.43085100917097
0.362858522274620 0.260712202027129 -0.522259013837853
-0.197277603453330 -0.635449021449856 0.481814043202737
-0.930682060139668 0.542858131795013 0.995435907104223
8.189658263815139E-002 -1.31570735118466 -0.577042598734374
1.60226733491685 -0.336815219112567 -0.176559065942001
2.67598935029643 -0.735677907983374 0.144537017871425
0.185380304807684 -3.31167680347149 -1.99124977612449
-0.226652212481646 0.552746395296196 0.975818408040123
0.501616883547804 -2.294480457741700E-002 -5.215975126588016E-002
1.34399787487429 0.102539291138993 0.510129850560735
0.614426779553016 0.260884378844098 1.32675735570159
-0.922384827475183 0.661860061192576 0.443391515651485
-2.91633144974589 -1.808110957613117E-002 -0.193642006781714
0.369771694673263 -0.637888121442475 -1.14192965286891
-0.689184936042554 8.430449272992520E-002 -0.502817644357491
-0.271952654499645 1.49940776757750 -0.865306115132955
3.57005243955794 -0.825783456979065 -0.512727038981629
-0.770763716431825 -1.11473187531605 -0.708955671639886
0.757898871951750 -0.483900674558293 1.01693073367544
3.395056858370062E-002 1.07595609391937 -0.181322815116950
2.85814981798637 1.81259154680420 0.420030775609919
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-24.6032482526785 -9.46128795916844 -13.0000278039318
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.46074064130893 -2.87928908813203 0.313629972472905
**************************************************
Configuration num. 211
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.118963308092812
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.93524278135514 0.423480003298411 -0.145087738984166
-8.173553254186752E-013 9.93432371086218 3.376513119990209E-002
-4.954296917650287E-014 1.331613332470616E-013 13.9836649176699
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.81061424660997 1.84328435085398 13.5722601718134
3.51650813604176 1.10489070110005 5.01093755359357
1.37252726767685 4.23683298879442 1.55984212082884
3.73734138217435 3.69790766915742 3.45175251873975
0.849146071321423 1.63710485624217 6.72411687981043
3.96305052211389 1.46074845144417 11.7979869572787
1.27181543872722 4.14020730641047 8.62857623560993
3.79737670193508 3.95535790969384 10.4913404172618
1.40844535749826 6.77678659823748 13.8037733501418
4.20706572302112 5.95260366617122 5.10721513226937
0.830561113503715 8.86498862968519 2.00593033235001
3.42016394794819 8.37795395927951 3.45612621888273
1.81579397533486 6.47136856880577 6.82597195578377
3.91226336374284 6.44367628415005 11.9961542681182
0.706938124708356 8.99851310143347 8.39468039113022
3.52653586899519 9.82454469231001 9.42600208375053
6.20288227341333 1.50794216431284 13.8781370428310
8.40784308003894 1.51975041062829 4.63820953528679
6.17797843097094 4.21533319900648 1.57592257094406
8.89572996983485 3.26325179802820 2.12710191584815
6.06271705098757 1.83321717442362 6.68846366892121
9.03318069658423 1.43690844288315 12.3001064900627
6.04697286648693 4.40523499876231 8.49368318839627
7.84841382038799 3.72960220188468 11.2299740289434
6.32721500570974 6.80178859335479 13.8471987360977
9.08420284723937 6.20702600050285 5.21679709457501
5.80663110348078 9.17284736854379 1.82268948905194
8.27630953115521 8.70247110812356 3.52413214762772
6.57356411780591 6.87401456578804 6.59860860273487
8.67907234850657 6.61072974391261 12.1334667818765
6.33267719554428 9.33144876897804 8.57772712295113
8.35329255515697 8.95345673873850 10.4411083069514
0.899331862736799 0.526835989271841 2.13219476089224
3.47622549545833 2.10043715819960 3.71221143646607
1.41659877687220 3.26874322112364 0.212318589806789
3.51520675133484 4.52551085746071 4.86560224197392
5.30379883265879 3.85474283135607 2.87642700784899
2.87487542401034 4.14173244904231 2.19190621836712
2.21227712128759 1.37480260958324 5.97285100031276
9.65903932793701 2.26435439245332 5.36246094020656
0.191359659942786 0.392772154323931 7.57941184833725
4.68918990340339 2.58268028616195 10.8058169147682
1.01661187915275 3.05945349056174 7.51219917672135
3.78134907827868 4.80421835883101 11.8695972295913
4.65391426761794 4.70308646252326 9.31643467421548
2.37051957734654 3.58224669063295 9.70464894572093
2.44568681955485 2.09183946627870 12.0685157965685
0.465237155811659 1.03564458187615 13.2690107220353
1.14848614389519 5.72492952191813 1.04986325199395
3.98090869642800 6.82936316758078 3.74785652154568
1.16276624655317 8.25371862174760 0.526541084674529
3.56168634755005 9.43647628625754 4.69218706906889
4.24667283021731 9.13884577822055 2.26546153196187
1.90254889803220 8.24920355236666 3.05333351413748
3.46640810771880 6.68428438666602 6.35077691763519
0.777480464674408 5.84371389868874 5.76738893316149
1.82786180790810 5.52281344041533 8.04120422490410
3.49921024446747 7.16216019373587 10.6736439825055
1.21320073389099 7.94287874790016 7.16165353424362
3.69239913512451 9.94436896318228 11.0788527962682
4.71335836437515 8.91828515459224 8.77024794088739
1.97286777696082 9.21036543431050 9.38837394123905
2.89266483752250 6.69524626048315 13.2409733456027
0.308737011869878 6.58140164370069 12.5018729278438
6.01438069403588 0.729426679468142 1.29313365037904
8.36816841245292 2.16139836886322 3.15199900557863
5.96321691307845 3.05449390580578 0.379486203680026
8.78018588998130 4.71379992163951 4.76054148079250
0.338465503635976 3.74090384693777 2.61738610419684
7.73649564893801 4.26070700268188 2.08261226867688
7.16613453969118 1.69261310302243 5.50002077404156
4.74309138247787 1.30367529482775 6.02459363679950
6.43802900035182 0.905786455710722 7.95799662418278
9.00302592342153 2.59615014088141 11.1787328491489
5.96159978396969 3.40463192911726 7.19729016228682
8.60313676800412 5.03842851160906 11.7968196297961
9.75857811925667 4.95576484726693 9.22619979857448
7.36378889533300 4.00993077336052 9.55702470334232
7.65377761210439 1.38166056582057 13.2425133433333
5.03295726796907 1.16847206438925 12.8742370457482
5.77302583666536 5.63902854335690 0.853311031316893
8.59723714487670 7.21082168696301 4.04408866891774
5.91322571328117 8.21355468150760 0.532672152466138
8.70473263622541 9.88548114141842 4.58284648696202
9.25245598450666 8.84991024124943 2.16301610570521
6.78048812347388 8.73794994798035 3.02013903853540
8.23343404044511 6.81297541276752 6.46284909251062
5.76222979529884 5.92134924043880 5.45021615227215
6.37196422370901 5.98101089368126 8.04156597185777
7.84971944051665 7.51017495238674 11.0483190272116
5.77864662253556 8.33578586450243 6.44615015620784
9.15191413602756 9.88610404216432 11.4937062152875
9.33670998679353 8.85366451319435 9.11915305529347
6.90982990547465 9.53711687239991 10.0942795358639
7.93381333389686 6.63549432537747 13.5481697505883
5.43305062949379 6.81081662221110 12.5033824721608
7.33666680466824 8.34804610615566 8.11562790363545
4.73455815269418 8.28253401696279 6.24380961428399
9.22271737835753 2.55956294832398 0.871603865915207
9.31657572957577 3.85641175149880 5.05593045202801
3.42540693794825 1.16339895702187 8.68784051389972
2.07365899754635 6.99260096741782 9.59816040265985
1.82247680863772 0.894932166512962 2.31854310400558
2.94398413463531 1.18937030578514 0.515591475615813
6.55160810633979 3.60768074270843 11.8793425850075
8.84670536167981 4.52696910378472 9.20267746430105
==================================================
Total energy (eV)
--------------------------------------------------
-774.905640101602
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.33605380102439 0.175583838535271 0.646307645809247
-0.838001038789444 -0.616906748779232 0.996307295108132
2.16479006156911 -0.543366558156103 -2.19092370797199
1.76510184813842 -0.221464566562839 -0.829704870419522
-1.65341513498136 0.545703141683991 -0.437133694143475
-1.37176596360903 -0.157304445957666 -3.44663885954410
-2.39404473037357 -0.134358377220748 3.71613684433899
-8.384771091294041E-003 -0.757307485828367 -1.16792318379461
-1.70655147450024 0.881252538609888 -0.524231647744095
0.188254871640083 1.10796295943404 -0.295178046352236
-0.322259588483626 -1.47899181212580 -1.06614596809462
1.50161398994213 -0.607750442625805 -0.290706080623307
0.732535393372602 2.65833224333599 -2.58072524424270
0.158951981664244 -1.12953377282075 1.77931459084266
-0.788552713934047 -1.66512785622355 -0.373850544029651
-0.354391916087254 -0.931617583048746 1.71725115503891
-0.138319332419093 2.10789781314426 1.71868604079858
2.66641449392956 0.333958757985525 -1.87062727357393
0.164155019043821 -0.381125955572484 -1.73296723791684
3.08861487829530 -1.41724549661055 -0.617431348508137
1.51336015321159 0.860768876551123 0.571853382613099
-0.491824512937193 -3.65596605312455 -0.560962632872571
1.33293576015890 2.08815460978036 1.50548635819137
-1.18047023908373 2.30881771106388 -2.66474187147561
-0.362307782037314 2.633233826728926E-002 0.216707204636771
1.36761377372336 0.358689205166209 2.157641500281621E-002
-0.979717431888145 -0.885608695830188 -0.944877062104425
3.05112075835882 -0.289443454385462 -0.937177300983498
-0.315681312560258 -2.63946557956800 1.39667937539503
0.849062402758667 -0.680277203499300 -0.425631990922869
-1.23816613472298 -0.556567586542064 0.323037192063079
0.767183723848993 -6.845711001728363E-002 0.403333712147144
1.82787908889903 1.94122757232623 0.343504340917627
-6.527559089791203E-002 -0.647483889897956 0.693306076612108
-0.179832335395359 0.925170153757668 0.824034299041394
3.668992652579826E-002 -1.57246947070893 -0.977779933912664
-1.35125664232881 6.352505032324775E-002 1.23840724803890
-0.607252863056482 0.355948192797664 0.114608236760578
1.23816878931538 -0.625207670933233 -0.782611504799463
1.06050133566514 0.743229226962336 0.947948634987660
0.846039524390798 0.900314752528708 8.030721244779458E-002
-1.34735618118942 -0.154458946106826 -7.465306133946437E-004
-0.343511368744717 -2.01551153820367 -1.62284256025349
-9.044503871111995E-002 -0.443918610813592 -0.643631347084385
0.782412695369284 -0.751514153035435 -0.401104444182266
0.428621799341276 0.459792440312171 0.541556588447155
1.40266823332591 -0.459121876094289 1.00427633049207
-0.731121077588485 -0.550219602614917 0.479803006335506
-0.373894424146800 0.864000774877791 -0.602888544320234
-0.333715213533499 1.72868300146784 -0.200945824764272
0.223514005641630 -9.337779850005853E-002 -0.354636839676675
-0.131123623584039 0.342314239699074 0.418378427999665
-0.377163570512148 -0.742426395331580 0.604630354256834
-1.00006380262983 -0.553721727119626 0.227425761038027
-2.75378800549089 -4.136098040624594E-002 0.668784790792417
-0.665466940161831 -3.113447523263096E-002 -1.10494508873990
0.957016913893188 -0.448899646023399 2.49206887419036
-2.52115646219754 1.03591420345183 -3.83978147795294
-0.314918538243368 1.12883169559055 1.59767910637632
0.507663239621950 1.21768811120522 -0.710594299269843
0.445741185847390 0.458787170400001 -0.205449271957261
9.938306256611414E-003 -0.464131080275769 -0.704844527767400
5.285856815672339E-002 0.415735703018954 0.494989882938146
1.09007254883013 0.349742612328998 1.28453185497828
0.833517082660620 0.464327470172875 -9.335152413615657E-003
-0.156922581730951 -1.24557440011227 1.34146652717624
0.361636672512932 1.12922822362642 0.782696215593848
0.589973533240802 -2.14226657856490 0.646993519131988
-1.89523269636947 -1.26793891982148 1.34565064900377
-3.55004601858108 3.01358115071289 -1.14471242417973
-3.17137690401593 0.993529858715019 2.11801776286041
-1.20333881410382 0.146145448479740 -0.631305607039185
0.162147094314591 0.506225790319042 -0.695655978261181
-0.508962706266433 -0.288027897634939 0.210097474023143
-7.815161133680902E-003 -0.567532473811530 0.395193688858316
-6.627252789939653E-002 -0.641594548493650 -0.547543927542889
1.62581119376032 -0.136433741564379 -0.813207922795583
-0.931901068024027 -0.381651366133973 0.172600815209952
2.07694366982227 -0.250407873148816 -1.23878626112689
0.660164785536397 -1.06203275699335 1.45846619417166
0.406442734831958 -0.900219879634518 0.831672499494268
0.257271727378739 0.192965899817887 -0.320345190461170
0.855118244426079 0.171761727267138 0.251720204940279
-0.138616766996035 -1.89726068064988 -0.506830761760013
-1.21796934692554 7.792608641296328E-002 1.12310797267156
-1.18416842074985 0.258619492754434 0.359270082496852
-1.59949338422446 0.349084324137731 0.400249797597666
1.64792723030094 0.381804131638406 0.584563216826118
-1.345799936607139E-002 0.119801787059240 -1.60493615387884
1.79169336079323 -0.205098578374646 0.158951623187078
-1.71544756102484 -0.140884953573771 -0.537547494641784
-0.378158113119801 1.48059850377725 1.17862497430697
1.26670440120475 4.044293654953778E-002 -0.620984109243753
-0.701289196346649 1.08635764570614 -0.138204936012564
-1.73400128071045 0.850538133783268 1.64955155100473
-0.550422617004076 -0.397783166467857 -1.02794488100053
-0.288760829472016 5.727274997698781E-002 -0.183528944901223
2.75255115642188 -2.669442459953965E-002 0.605209519678371
-0.367649354993895 0.308588362375628 0.225538435237309
-1.01058246086131 1.87706043049645 -0.406363924746466
4.546113960773888E-002 0.347945723902664 -0.131703683571513
2.77733141838490 9.303522135268449E-002 2.20318273867766
-1.39357773922257 -0.475698027323490 -0.311485792461785
-1.37753899284817 0.393159469543901 -1.05444080290090
0.116946234831827 -0.490572707596792 0.404263445097622
0.703596737688596 0.221301960169998 -0.466630776251772
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-34.5703803244516 -11.4553311194877 -17.2514306077257
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-10.0376293867020 -12.1897355406478 -2.69700414085378
**************************************************
Configuration num. 212
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.118963308092812
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.94543977983740 0.473186728937049 -0.155957161358345
-9.016661887786866E-013 9.94284778490303 1.901702541136781E-002
-5.136182140470467E-014 1.362148714263155E-013 13.9824199373994
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.85344457734787 1.89365505176984 13.5718403083087
3.47087972290177 1.08605592521575 5.02856014081881
1.41115881170022 4.22341117142030 1.50852080010108
3.85004212184837 3.65925090919228 3.39239670393863
0.750364175673886 1.68929854532945 6.75568198525406
3.90592546886745 1.43411063795145 11.7544115293616
1.32737338348651 4.13212548901342 8.68315413850272
3.77267914852260 3.94992895637018 10.3571787400380
1.43605869854972 6.77634391788602 13.7216685692890
4.15013160513516 6.05467030961027 5.04893213926141
0.847112748195826 8.80890233380921 1.90053121253944
3.42659312817208 8.40836183102188 3.38719592704633
1.82975049514050 6.50963236569848 6.72606814506443
3.99697232613284 6.44787874971004 12.0376244049833
0.700865824634852 8.90856837250789 8.33461867000850
3.57303903314472 9.78312200273187 9.49384204641230
6.26356180509387 1.59640623552175 13.8822195807828
8.40159190270423 1.60971058620995 4.64639931268498
6.16687464412120 4.20090612455288 1.56631748291315
8.99158274229929 3.24276552157720 1.98340325307172
6.04511638578652 1.89529161762925 6.74910223329733
9.06249969820880 1.41271303896246 12.3070919831959
6.06430600688366 4.53168945772701 8.51163041454758
7.72424892888094 3.81478788659959 11.2109688127073
6.28825573986963 6.75096805684194 13.8199444328255
9.15517092366883 6.29718667708788 5.16779416437179
5.71683998982119 9.16171268754823 1.77040530697967
8.32032583442815 8.73263292928476 3.47084005244015
6.54548314077846 6.81087550093185 6.59329239474437
8.64795468531211 6.61319901056534 12.1436761593318
6.30727325407068 9.39418861597255 8.53558982588657
8.39285826197574 9.08572754754999 10.3798136579208
1.07377737816118 0.541604026359637 1.99209819748844
3.43130673999345 2.07273535963520 3.68834480937134
1.48330047096507 3.29941115426892 0.234624755467321
3.51367635027161 4.46351053815239 4.77241517184161
5.33426609678391 3.81676834599112 2.96625492635858
2.86451069881716 4.11842762255441 2.16072464052582
2.24402772261075 1.39131757258181 6.04715151821433
9.59491343579274 2.39853721542587 5.46021630719477
0.332515119991229 0.319696380550598 7.48784185031231
4.59362565407314 2.66033069345960 10.9060206435675
0.915122761748736 3.10828251848994 7.45099562654271
3.70559778064199 4.87104774535578 11.7311007301088
4.69761243808311 4.74869558841856 9.26539959892332
2.33320060965000 3.53092912687616 9.70370778825051
2.41957881386247 1.92105465165967 12.1421914612741
0.415410988736952 1.13452967536938 13.3033367512884
1.11855840584788 5.68299767322715 0.869231805529742
3.92068850672204 6.94921083679544 3.73835075886428
1.23012439817942 8.23256796123245 0.456277217715522
3.78233584739831 9.39926121940235 4.61795178115580
4.07567594956139 9.12151918739912 2.08597760516285
1.81305570259455 8.09203468159265 3.01554313635456
3.36886185932732 6.77444783738091 6.32028436641811
0.796163399390182 5.81007370828171 5.69075961805506
1.77198389378376 5.53706354563623 8.04959839007782
3.58685814866741 7.26683219369090 10.6256457089719
1.46953172675397 7.97973961983370 7.16516391399317
3.75637676156964 9.97265263496694 11.0692047681743
4.72697282244987 8.87473384221853 8.75402839806291
2.07533282237274 9.19562284256781 9.13114305545053
2.98903143002604 6.73821714331561 13.2230026922051
0.432165455285513 6.48698359571212 12.4636390965442
6.16763163585649 0.722980873386144 1.27625665449467
8.32644092410685 2.27769687819311 3.21095161110812
5.99710171669622 2.98306763675394 0.522107753993160
8.70431795760679 4.78224743924852 4.81992930708465
0.326341267216943 3.65177861557970 2.61440610222469
7.71473710867936 4.40898493271414 2.00527595753886
7.18544991362280 1.82355330881696 5.65032003136012
4.68653443513487 1.38582066554264 6.07879637167989
6.47267958304583 0.916400280978232 7.95491730253297
8.96611511394618 2.65621708099163 11.2042952417958
5.90764741657063 3.40718733093757 7.24017366311374
8.58702608439584 5.10782871752086 11.7339352111018
9.86986049032270 4.97162086573349 9.12572713207134
7.34513262609423 4.06676595897256 9.53050955611329
7.76633207226037 1.42120074278826 13.3403405489981
4.92317644905910 1.13418699088987 12.9818826000985
5.71020511599542 5.58105991688020 0.800583964836633
8.62730093092464 7.27804586748347 4.02439905749095
6.04741198675365 8.22994429622958 0.499470569117368
8.65736002990133 9.93148699218716 4.53341541765900
9.22242697689872 8.98127367073510 2.13080744049547
6.68854439029696 8.81011296934643 3.02560052816317
8.10280672880339 6.81398589004865 6.30439627149997
5.73561485632655 5.95352771035261 5.47137337855227
6.37789388013930 5.99440719450262 7.94055178389891
8.08194273685598 7.66370244844907 11.0735304588664
5.79730601946250 8.24002780295412 6.43805743561563
9.15449027294880 10.0450626716992 11.4822152017655
9.41936020156611 9.00797070089489 9.05459880756344
6.88997756059078 9.57252714783442 10.0948035086578
7.86652438484327 6.74773486276279 13.5710390880965
5.56392829000168 6.78462067868086 12.3690817228221
7.41578147689239 8.61878635776682 8.03367897554834
4.80710478028350 8.28219814341913 6.58351041513218
9.00411559525791 2.94089320173995 0.610557242346573
9.07983811559698 4.00661042568649 5.21056116374560
3.65772329640786 1.13871695669366 8.72969009586697
3.08742898114762 6.12155403884872 10.0938380056646
1.84273704245276 0.977238177480043 2.39820276171688
2.84039303138398 1.37031388852973 0.551358898808617
6.57356197882466 3.52635341240708 12.0996454227082
9.18170533470126 4.46174327082697 8.83780869854503
==================================================
Total energy (eV)
--------------------------------------------------
-775.395888375086
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.25490941069782 -1.21612854563388 3.49696564257248
0.677707041662515 -0.331570851834286 1.03290427826965
4.706154080119157E-002 0.779704833500319 0.453408317301608
-3.45969716198884 -1.03242688339333 0.290422487928955
2.20566724256326 -1.32571739305171 -1.44770060165942
1.87300734964790 0.770067619140359 1.07680977135761
-2.14231013499612 0.448229638757056 -3.21436805251938
0.787074585545418 7.081208501894654E-002 1.12060856270900
-0.382763717890488 0.301813913921490 -0.686885272710204
0.720717650607194 -2.24709729686410 0.748270268848435
-0.279474530843045 1.18460539577119 1.27228511371815
-2.28366780895547 0.791434985710725 -0.831270562948907
-0.605947608903768 -0.871469589562694 1.82512908786174
-0.186497292211545 0.794201473849069 -2.03756002572181
3.79387015253689 1.11974747013216 -2.12924654017116
-1.77616959936509 -0.932118838331547 -2.51833765028556
-1.42964381896655 -3.43606217860737 0.299645578251487
0.662103305892824 -0.857471451964128 0.795589593915042
0.976379124988542 0.264498203972863 0.798481314320865
-3.34665056346079 1.65817185066291 3.12392316748356
-0.260139522420933 -0.369957475857848 -0.519906875385505
-1.37164271118719 1.87229423533598 -0.281628890549595
2.57392897843065 -1.81993836907062 -1.10331223072819
2.08907200629817 -0.122076620550909 -2.23910131741822
-0.457130253452652 1.72534020425833 1.30125087145793
-0.999283154671303 -1.31686376469552 0.141935952803665
0.638319636043828 1.27958844215941 -0.888207786268625
-1.33472742184046 1.22954132474200 -1.31986028736579
-0.307380281791917 -0.807790369111295 -1.23694546343214
3.40941522942038 1.71619942598035 1.13957680622064
-0.812890425841645 -1.19260868326367 1.44425795341315
1.13348091855324 0.306967327702872 0.700718308543232
-0.821028311235739 -0.776466874410299 2.276508818766258E-006
0.212789537782211 -0.706192076617412 0.676780686259334
-0.593000114604353 1.034321116946755E-002 -1.40404921621947
0.999266455098137 2.45061999611550 0.427024120964229
2.41454962080760 0.832005082696956 -1.79349457713756
1.32911709580395 0.323480023698952 1.11749344112670
-1.12250917690856 -0.404427501622854 -0.555254389154315
-0.182201182012557 -0.131455092895365 -0.860349665620605
-0.666168837774727 0.544082909499238 0.599035904703662
-0.352844789728666 -0.722664474159955 -0.798707493949923
0.529874341890657 0.107199901516588 1.07989244549027
-0.147319597631769 -1.07462571813136 -1.13372455020422
-2.05101209036892 -0.627284672946029 1.17641118662682
2.45373134166495 -0.480103707465395 1.81287638013417
1.66039035517407 0.659260398764217 -3.01630567320075
1.52586718719566 -0.122343069932015 1.41841016295302
-0.125042224232086 -0.450998292418511 1.44508359153814
0.995419006036668 -1.28616191772175 -0.124708406891555
-0.213771332490698 0.132218192003336 -0.795164671695799
-1.36020002752474 2.07735195050050 0.808640551665518
1.48576231216548 -0.407983842272876 -0.277902148871302
1.07497181542873 0.774729447171197 0.646398503326637
0.737476806320123 -1.27658764930037 -1.50982805534362
-8.044851046180219E-002 0.694668594867296 -0.534285151370517
1.60820160793307 0.615459001802594 -0.314753857962868
-1.70592043195789 -4.95599254363000 -1.13773610941205
-2.77246983790220 1.09063694176697 0.665668925298709
0.118983418869448 -0.963488196566627 -0.260551820282491
1.18574894385585 0.413593047989948 -0.199713994301479
0.762838579709747 0.676555685555583 1.60931539744560
-0.718935070368240 0.651315809625974 1.40688763183743
-2.11155372860276 2.082545126613712E-002 0.196673567605437
-0.425549137180282 -1.12390754277852 0.271432907452063
0.908617897414097 0.460200423900631 -2.12700889571629
-0.618081317793532 3.51124662746928 0.215223407403603
-0.776750967383775 1.85901042523030 -0.788496265452699
0.733657862796758 0.161795730231927 -0.542846453582558
0.499926697944237 -0.709038220922692 -0.600683339578633
2.815795872304290E-002 0.134990253092020 -0.982111648614878
-0.298971824007495 -5.832778236233375E-002 -0.707795342509475
-0.233840669882029 1.44106777465596 -0.475993600309018
-2.11380324525871 0.461691058818972 0.500891550295712
8.604485588716228E-002 2.30053478406389 2.25920937522661
-1.00115432525833 -1.82932840276503 -0.767595124855283
1.48462864075132 2.55287132857414 2.53582057073068
-1.36628045063479 -0.110974466224858 0.967526265677230
0.225000016232720 -0.116355459569322 -1.23745247465549
1.42617816404895 0.607563023936902 0.394436389336334
-0.285874034880845 -0.410581457235686 0.287011564502573
0.732034066931573 4.584635873384570E-002 -1.11141115117550
-0.505711056088661 -1.00181755761948 -9.698300612876018E-002
-7.395239096657411E-002 -3.048398598704857E-002 0.100497140127614
0.599228028089641 0.140895586222314 -0.456366484064641
0.943551127315559 -0.407977946955268 0.856061278395200
1.23755183732451 0.667501510395120 1.12801557007577
-1.25975425365408 -0.721074521401166 -1.18407855198610
7.230002296277203E-003 -0.139444354788552 1.32505776791770
0.510425369227039 -0.658038452580968 -0.309482184089154
-0.889423085691265 1.63267681514430 0.605417766872674
-0.340482521424089 -2.45185596959641 -1.57524537243678
-2.04793022667787 -1.07468991909313 1.89273354193174
-0.208236322574432 0.692732192969297 -0.457312977171574
1.20745579303337 -0.322632849855850 -0.344558732846233
-0.873367339868707 -0.687000750176398 -0.122958877336666
0.128083074787493 -0.774895343466049 -0.319582411407748
0.943122285847120 -0.233904231883859 -0.256460582301545
0.296247633363395 -0.948363534937808 -0.793238445950851
0.993855930733944 -1.29453689063603 0.665816327384566
-5.541630980481157E-002 -8.058053992057786E-003 0.448113958432758
1.66062142617352 5.18555319716044 1.52190209963230
0.182557728557075 -0.343453215380692 2.273232545877279E-002
-4.839925920921934E-002 -0.445417810592486 -0.396127578066917
0.162954133908911 0.142203783831993 -0.376773188148922
-3.60740650549448 -2.23552440363599 -0.919156355746190
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-23.4092720579011 0.733033607441525 2.74893330026336
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-22.8848907448265 2.73101180372372 -5.86380200412654
**************************************************
Configuration num. 213
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.118963308092812
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.95026807441935 0.512494045331876 -0.167878086315192
-9.581808759864427E-013 9.95304276457608 9.992128868889563E-004
-5.233068801360139E-014 1.346643283478279E-013 13.9753238210111
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.80396724695011 1.77325740838247 13.6988811139206
3.43988596676356 1.03951973956414 5.05104333757685
1.45263793968816 4.24009587395213 1.47148462152280
3.83276275035335 3.60103533729271 3.42433048625955
0.801423872596588 1.66010733983360 6.71079445606717
3.95795235507708 1.45945071911052 11.7312087086357
1.21556568761019 4.15596507189580 8.60430211906586
3.77958330924881 3.94855855549502 10.3063382511844
1.44320866646932 6.81213572082196 13.6424927097030
4.17877021899112 5.96924965701342 4.99791560774304
0.859803476921265 8.67156288705861 1.83765244928039
3.36798691458589 8.42647958221070 3.28802472954107
1.83167001191457 6.56356061482730 6.70393914362667
4.08141303877423 6.40116112675480 12.0435259788009
0.815533606905609 8.91786147754507 8.28019255029992
3.54068346614617 9.72616687704453 9.44291113499000
6.25059268493327 1.58020052202583 -7.340782685411781E-002
8.47974375320399 1.61043861154739 4.63693239273020
6.20021011640131 4.21694184811111 1.57526284642339
8.88468279849448 3.32307831810379 1.96126646429677
6.11138329146002 1.91405692385076 6.72942584028652
9.03540676181115 1.52521428679719 12.2625901472653
6.09116230793062 4.50243733644209 8.49701229645720
7.70391572849424 3.88034657150638 10.9935455054318
6.32973770378934 6.73804399104582 13.7946717690599
9.12147351201127 6.36354637324145 5.10483790664291
5.68139203928524 9.16592453913489 1.68943804452768
8.24251888697842 8.82458864877281 3.33859061565733
6.51411368546128 6.75870146814625 6.52291068998198
8.78190067979767 6.65747525347651 12.1388987449791
6.27649650377143 9.47437255581871 8.51311119268599
8.41156617402466 9.15073472057597 10.3843808940698
1.04716459040288 0.300846140835270 1.84666425541858
3.51736556113772 1.96767925102923 3.69691841317617
1.34156150792853 3.28081036560035 9.217721012940505E-002
3.58558726142113 4.51086428176888 4.74346739452188
5.41797867067293 3.85335262131234 2.95694702221439
2.93286604320746 4.13830345710699 2.13637421224432
2.18530819452682 1.42317056915803 5.95167617563150
9.54269998355675 2.38100150356957 5.50425927254071
0.390584306075355 0.373115416006173 7.52548594179720
4.52735481250125 2.61602854123060 10.8509246312240
0.687331385160148 3.05529923033801 7.43980736648077
3.66728896106891 4.86123627217647 11.6584770372406
4.62020730057399 4.75717043901319 9.18595682547421
2.33214916546355 3.40582119273687 9.53922086801890
2.41067526555765 1.86640160999848 12.0710999590506
0.369941988255959 1.05259904625196 13.4209991796374
1.14930019511309 5.66634441420453 0.933693188692061
4.09919426729287 7.03773338643204 3.72498381810725
1.22243911457600 8.24381900462407 0.347061406357732
3.67973772127866 9.48477231992514 4.59116030595790
4.12914064409911 9.15845832815806 2.06321347758882
1.81890723664164 8.03132654743361 2.94805823055929
3.36755425035975 6.69396284949749 6.19929359986418
0.818359636484839 5.81465294458335 5.59666202786333
1.77376851381067 5.52415410772965 8.01928823306195
3.70439696813138 7.16367990202683 10.7290792773820
1.50021204199259 8.01367438717152 7.09429540107776
3.84309250288450 9.97297187069928 10.9836968402733
4.80161650692935 8.95053435289277 8.75133639887482
2.12830084347564 9.15161680010883 9.09582943430013
3.02104484396450 6.74578360147065 13.2716437070107
0.392375855176773 6.53984036615397 12.4472335447203
6.25322127875864 0.646005962367130 1.32058682811585
8.45788080809381 2.22975713674713 3.10168508791651
5.87335488565577 3.12727459355573 0.475645586543084
8.58363594268829 4.87838707723767 4.96084294819010
0.413597946339121 3.56267274678364 2.51326945164895
7.72359056582522 4.42545366519110 1.81805093624286
7.20560270687740 2.11791347780846 5.53525350979032
4.63633644455959 1.36201027554928 6.06196706679088
6.43673382268650 1.07426542568770 8.01624775930773
8.89991777846093 2.65501130090548 11.1743206897900
5.76008805663479 3.45955769159237 7.36073696624422
8.46824690439600 5.15950093830847 11.6425778254857
9.78211528001757 5.02348878241233 9.17816155023649
7.26978764555818 4.16804589525035 9.52968501652159
7.73809479407451 1.45646396330448 13.2346040978561
5.05110193117913 1.11424245036409 12.9499675666610
5.79970132934826 5.59328527554527 0.772677403598365
8.85495861467538 7.41788133584019 3.87078010045461
6.07051459494042 8.21549746538166 0.458565704431981
8.54390964784429 9.91761097219717 4.57230388771164
9.19918347431015 9.18106635723839 2.09485635306175
6.59965475896441 8.70229311051596 3.08901147562989
8.17158903815835 7.03525858888248 6.31267006524907
5.79599860966400 5.89416102395726 5.37713991217288
6.28752265193901 6.06113914523903 7.94389048149355
8.18199166460061 7.67638373779270 11.0246625876809
5.90305534442045 8.26424677772920 6.43668383909275
9.18445163824260 10.0232762300775 11.5067989669449
9.43346619861333 8.99247158376565 9.04239673262576
6.90742729326359 9.69806611562569 10.0925737792221
7.94761640406424 6.87349249356681 13.5327728784612
5.66599782030779 6.77824584183851 12.2602969558498
7.47966135843225 8.44769284560443 8.05742270107373
4.95657871943462 8.13381131433418 6.17262061473524
9.07385005931367 2.60077899819869 0.721883813600172
9.06900563378640 4.06338802571033 5.26012784741450
3.55004337521597 1.17522532111587 8.93293964946818
3.21550326905608 6.84332606317350 9.95486717924644
1.73430596817477 0.857114647100325 2.45373699389983
2.98530462901780 1.37456657608670 0.552497232104839
6.45029732389286 3.82530110360479 11.6450785514991
8.89026086053445 4.66424642453144 8.80662354502576
==================================================
Total energy (eV)
--------------------------------------------------
-776.555395569954
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-5.881862468908719E-002 0.557020829282871 -2.43529251945444
1.41479534462748 1.06165894248945 0.571982076206222
0.403254634655974 -2.83594081090868 -1.12495333390753
0.321953544783716 -1.02331296696368 -2.02076434168593
1.347305994327941E-002 0.124439468056624 -0.397894948362202
-0.491724825263251 -2.57279778617530 1.70177710320055
-1.01163824115474 -2.11147458742825 -0.325323053865574
-1.73555598385881 -0.400466109306606 -0.356379630304954
0.371509172452035 -2.22905168738036 1.28779726350799
1.91893635473500 1.74859010376833 -0.620564890360972
-2.69312725562339 1.06126488267483 0.633267011425927
0.773251202976586 -6.978490127085293E-002 2.02217558603371
-0.792953213065422 -4.44816133898893 -0.242086903167100
-1.00160893104843 -0.882622100818075 0.185992120900614
-2.89855203653293 0.935165544159516 -5.121595562216594E-002
1.63599522061413 2.05530008066562 -0.559266643309186
0.354534739114352 0.524062366496810 1.45148594692851
-1.99353061316391 -0.687685358815911 -1.46093138015763
-2.10745069293006 0.807216008593474 -0.310647231922892
2.02064923055410 -0.460523103546170 0.903246122076458
-2.68957009587827 2.14700992310463 -2.45883684084436
0.785316676773886 -2.73913683697363 0.991604409688700
-1.98750840657997 2.71872543173351 -0.453625894391173
3.41391391256893 -0.301246414527463 3.27899652582308
1.39561827451929 2.27318754603707 -0.987492063639934
0.115637430558627 1.91769521517970 0.698050894335139
2.82460909134900 -1.19156186427232 1.34382225089939
-0.392018904887736 -0.412542547209056 1.15349850131058
3.29727806874648 0.673405935530153 0.109079006113345
-1.44948214224469 0.359983986614337 -0.856911261230251
4.14382996064950 -1.79413352046231 1.20636238131386
0.440788083449288 -0.742131016148052 -0.208857356968797
3.16451345528956 4.48674001669561 2.33150062940232
-0.110287159439089 1.74322761824382 -0.378735891985050
0.692547279789659 1.07128678316683 1.31198854328766
-0.432815711453910 -0.852741853616863 -0.198128543184927
-1.15455605948448 8.787756078306860E-002 0.330122317864585
0.747830507179563 -0.388513856618679 1.15064904443088
-0.483528542789024 -0.243059168149273 -0.432997996227459
1.57599412442216 0.431127398160338 -0.805551683215291
-0.197579885269696 -1.68021927459881 1.41003421998473
1.28962659395381 1.33737060857500 -1.78167352896678
1.28300732859203 1.71094006247487 1.51332633506418
5.533378241008724E-002 -0.708892345533780 1.348590067248840E-002
0.263175107494725 -0.558996612868255 0.833140197029349
1.31758146342794 1.41707710854765 0.951877961338957
0.400014848804621 -0.209114816714110 2.41820483114170
-4.230885062046862E-003 -0.318105608565309 -0.407345703521157
-0.244115009859280 3.55771644744823 -1.65916633940216
-0.237887726120286 -0.754630555189737 0.182421050546279
-0.418353204472315 -5.485972184967411E-002 -0.321435834573226
-1.55626118448193 -2.08901665406034 -1.40902344439739
-1.04656512401195 -0.319182804569001 -0.182774303447720
1.12839118062925 -0.275788591305749 1.01047821267177
0.140584495423833 -0.448769959549581 -7.447234663988737E-002
-6.732231309389161E-002 1.15838129286349 0.559512740189633
1.11168774820289 1.86824417934526 -1.22413147119502
-0.754146615109242 2.07776047827044 -2.28720800984777
-2.25357031728422 2.06481782203270 0.610198129539485
0.247727269658545 -0.191573972098985 1.31020142581754
-1.63113271817749 -0.540951844916439 -0.315531190934568
-0.132109077399166 -0.837093115534222 1.68612613910187
0.636034732967607 5.413904244035733E-002 -0.335182447902450
0.943193383517964 -0.291137248927577 0.404082677870122
-2.176395901758519E-002 1.96973873070501 -1.29158862923833
4.448092570279907E-002 -0.255701649707573 1.11947151104336
0.328863723603823 -2.73267753343007 -1.64834023510828
3.344303216866173E-002 -1.39421775745944 -0.502703634062247
-1.60413998320733 -0.215286120068931 0.398037209014028
2.04533754018652 0.647944982883320 0.817278955286791
-1.52811841851460 -0.732012909494981 0.473688000504665
2.88917539589672 0.926307608469498 1.16821644988953
0.426047193874038 -0.966041051244128 9.696021167216864E-002
-2.01782132247377 2.55087199374255 -1.55058118933243
0.981815260997208 -2.19171012442292 -1.60932662367787
0.261928642734068 -0.253015251247021 0.178065250218243
-2.02427386474667 -0.399827496680520 -0.187370545924045
-5.911428134850833E-003 -0.216115705541743 -3.17857092107698
-1.54638695772134 0.322389779006649 0.375049938168506
-0.922493270477210 0.322998589204269 -0.766789238279167
-0.840022218772487 -0.236130925950768 0.718801090165297
9.710330969789181E-002 -1.20538311289223 0.170791658808742
-0.919183196353264 -0.456925786580244 0.108499620444021
-0.139680604742523 0.850833919620086 -0.481445604003405
0.681811356287103 -0.697856933631183 -1.19547393305328
0.234786703965159 0.619531282894625 -1.49366012469944
-0.653714720641205 -0.884564668514475 -0.215723143071449
-1.56889067341592 -0.636075433910306 -0.910544685258850
0.495713950840019 -1.47308780075557 0.737057841282439
0.308702242538833 -0.334136730519957 -0.220286780608093
-1.58499091568963 0.650147710659986 -0.556870158634811
2.214052951190904E-002 0.730117915894055 4.101016951674619E-002
1.52990556476075 0.376314926264570 -0.642914469062401
0.249328316812030 0.324257382829102 -0.814386678532017
0.286782570617933 -0.797858607657461 0.193040238613766
-1.06502697662773 -1.04053883928854 1.66931493127699
-1.78109337726554 1.54346369799217 0.468472945203172
0.247550911731317 0.845040634868077 0.188578456542582
-0.129489019924318 0.111841920865916 5.355040934380107E-002
-0.140895628002617 0.557568400294379 -0.214543332731685
-7.848143488645554E-002 -0.269089841723701 -0.471925455970054
0.144977557676532 -0.169617821859006 0.366452856501870
-2.15498173398280 -2.02231183311489 -1.92875054771566
-0.595182519569013 -0.257443388667395 -0.161241860905473
-0.765315943198429 -0.738899076681166 1.00522217613781
2.14045310117154 0.813045055729744 0.841548010363507
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-36.8645663509626 -1.02755716577206 -12.0172143178944
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-13.0482784031778 3.75520630562541 4.50519141892710
**************************************************
Configuration num. 214
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.118963308092812
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.95192298107548 0.538932288197419 -0.186746585269600
-1.056783416011210E-012 9.96300373076147 -1.366216462537496E-002
-5.468001558269800E-014 1.323615424418262E-013 13.9591132547578
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.71459651130322 1.70493512585572 13.6530666798687
3.52824949696862 0.995714282950158 5.06609634522205
1.47610707616890 4.18003022277462 1.39592716915487
3.83826146055526 3.54753857475149 3.43491445147051
0.847012038133705 1.63187187040719 6.68902232698758
3.95014956802099 1.41656777841210 11.7989742946088
1.13350353073967 4.13528130232580 8.53027577357071
3.67335955542688 3.89077174818657 10.2577558298715
1.51023426404038 6.83650452891080 13.7040250239772
4.21389641819661 6.00082863174294 4.89508297026300
0.837942267761324 8.73508408291918 1.85020001115403
3.39955805285396 8.34852998720747 3.27826263295973
1.83431337335719 6.46952759288578 6.68264646873410
4.04850130559154 6.33915168129428 11.9853224354825
0.817889040576422 8.97165313381746 8.33694303058053
3.61155649890279 9.78832547530086 9.44108082642820
6.24052389165451 1.60527388880079 -0.103225167989277
8.38208431863792 1.57670418949278 4.52684252588426
6.13156387669888 4.21795247770694 1.46492963469114
8.83249091629197 3.28842894140549 1.96640046161857
6.02806722134485 1.94158121781350 6.60094130165421
9.00431613115185 1.55665708325931 12.2646933622449
5.99308109866878 4.60397858750035 8.44244676960576
7.74899225180186 3.90781656485661 10.9976566445722
6.46324214189269 6.79238872366698 13.6972135059146
9.15926171171201 6.41852600554199 5.04234169115925
5.74479820191329 9.20175911378204 1.61964829870011
8.23753760746049 8.88948647290171 3.33683819345475
6.64616492783277 6.72661905166954 6.40489190941400
8.77232621235011 6.72708286197283 12.0952652993504
6.38677561425074 9.54651705761193 8.55245314276303
8.45539283361560 9.14748280469754 10.3929425732633
1.05618029306928 0.451735200115506 1.89292121791453
3.60020753165916 2.00742347542467 3.75202549918777
1.36989977621528 3.28239144294655 1.791868090904710E-002
3.53279185457141 4.52964808559286 4.71570419591561
5.38695919427998 3.86188096052125 2.89097327776254
3.01953304917957 4.14595259372439 2.13574297199996
2.19998757222354 1.34246037550642 5.86542378908526
9.62127395525851 2.37705456220078 5.42471435876758
0.463959535456404 0.319102642471479 7.48824386847520
4.48883729084846 2.57753415943276 10.7837130447350
0.691123505614344 3.01263275085301 7.45608990631522
3.51014968373491 4.78773763677898 11.6429675367355
4.66183107820079 4.84640219397105 9.28902330853010
2.37667017370462 3.39261367527137 9.47485459723847
2.49079696232944 1.80772700869679 12.2334245219485
0.323834703783055 0.887654188197480 13.4432802896435
1.11606409964745 5.72029327218380 0.926416130586341
4.14899360560398 6.99713530522319 3.64429395591599
1.18613226699412 8.26534927600459 0.318317013633545
3.39971146825516 9.44739119669382 4.53121161280098
4.07961587388178 9.11038190701897 1.98784031590529
1.83211749447308 7.89083717184117 2.93522930503380
3.38247408223572 6.52423100323498 6.20232991431554
0.873736192156472 5.84119718925098 5.47001890242011
1.93114028800466 5.53887787159505 8.03752611916063
3.69309710744051 7.28307912678395 10.6715733010335
1.29560867772131 7.99276717585417 7.08050260005245
3.94128788439651 10.0163086928732 10.9933356300840
4.84103234915776 8.97978006328637 8.79562993888591
2.13422066442357 9.10360054395829 9.31910693754591
3.05762952857999 6.81751444002359 13.2369688929769
0.456162928412326 6.51724735482775 12.4739215485837
6.34105143089369 0.714534523930256 1.30528460630222
8.48548134453083 2.24984690151509 3.10691997168250
5.76917799280039 3.13492723711214 0.319568863994712
8.54882099640583 4.87655507661956 5.04479105538015
0.312078879587849 3.48765145362707 2.38883633311999
7.84034039069599 4.51318903456580 1.76735979455440
7.05317725189773 2.12465875228325 5.37169862793355
4.79504854183453 1.38241934190657 5.92539359274273
6.43895914436575 1.14857065825847 8.00441247532768
8.76876323583522 2.69090209600670 11.0517775175086
5.78907094699828 3.48262361119967 7.28746477079191
8.51218872438411 5.18109452809891 11.5982650902800
9.77050651886355 5.03950862474427 9.21116857347666
7.31504005958975 4.18281367014273 9.40060389388656
7.61092730928432 1.67065556533971 13.0693443488063
5.01470553195791 1.19866026963953 12.9755162163548
5.81842628778618 5.60737517580966 0.677785212932831
8.96998598325702 7.47835115718849 3.72778145103689
5.98665080540251 8.20092073827009 0.404293433598011
8.53258079489253 9.92360120189054 4.55744491717754
9.15420644378093 9.17324384429507 1.95753426225736
6.58458589648977 8.79306509929949 3.01163101262633
8.18149985371790 7.08399779521618 6.30468040740615
5.79899668676736 5.86089064180055 5.20788688791512
6.38195896393626 6.09106393759530 7.88289596771289
8.15611335217208 7.66638022107869 10.9558237343457
5.97216543461778 8.34329348862873 6.30398788337808
9.13281589158104 10.1639215289046 11.3748690882991
9.46476156166535 9.02670680929292 9.00679759502809
6.98869501711930 9.85531508716418 10.0910799698372
8.05173676276582 6.84822726269724 13.5338738601771
5.55650847117792 6.71196491138843 12.3456645711695
7.22238056304991 8.58080540118862 8.14402596138308
5.37919720437014 8.48512977121880 5.55539831472704
8.87446790715118 2.57932355207541 0.709075224905546
9.19531775836209 4.22947895462808 5.29032744444358
3.44365932793904 1.09602034668564 8.62519962787684
2.68001751540146 6.83088234807057 10.1422383551967
1.87064868154072 0.778693288171962 2.32873549192835
2.76912348468208 1.28025314711507 0.593106646250621
6.62643816710668 3.58480306580068 11.7936665773552
9.11782078292405 4.63790643002896 8.56300109427861
==================================================
Total energy (eV)
--------------------------------------------------
-776.307486144589
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
6.956651275061261E-002 1.16855629898103 0.207401759434206
-0.923159682210200 0.911405954140818 -1.05226687073428
-0.171259797614540 -0.211519174037840 0.337363261226347
0.756334955026800 1.94440041657591 -1.73812968497533
-0.641413810684254 -0.992857758063467 -1.66193743949264
1.65657781846836 0.743081519644561 -0.808829343095423
3.39291988203447 0.256732398163048 1.78371095422910
2.10138565903591 0.956715019496042 0.630717634145423
-0.470144410327774 -2.79033212217244 -0.820614200020406
0.176251720206335 -0.980595464100416 1.72869014831377
-0.602319630631615 0.896058295218400 0.339577770567822
-1.41935442112138 1.32171262802850 -0.579227638391537
-0.457475698531950 0.978340063673298 0.411337826697323
-2.73405488004244 -2.296909706968093E-002 -0.628489268557222
0.546710801583011 -1.03025265809223 0.205295423762987
-0.813560400454875 0.405966713348040 -1.01283773393200
-0.195382089077523 1.42557236894487 1.75625317855834
0.783476573660190 2.46583412850073 3.70516697970470
1.89251887493177 1.22123138099600 0.373046043376190
1.80333887568645 0.430215490538999 -1.57734298475613
3.45902605298377 3.37129512934067 4.03054648014576
-0.579584745449908 -1.914151424042696E-002 -2.08232166685425
1.88731308295280 -0.618974234270535 0.546346391592077
-0.577242984468095 1.31099179682810 -1.86459199617317
-2.49498004063732 -0.187886237785199 1.52964988115865
-0.280603676759599 1.19541492728020 7.253887337907930E-002
-0.626393243641324 -0.418208126180473 1.16450711150897
0.464891714288832 -1.51931492899219 -1.57278205889156
-3.38801659549516 1.31199654451056 4.486974516839126E-002
2.56357889820125 -2.20780361939269 -0.892471015242166
-2.32026645158149 2.23346014708686 2.09293967043739
-0.453316143851948 0.519793516814180 -2.51651591222519
0.465765032262475 -1.09043961509120 1.21212906728210
-0.369482158248332 -1.05021783243198 0.121633373107210
0.347333704514534 0.150778013712797 0.716420298554542
0.349681573972075 -0.774293266265329 -0.846631831343617
5.670526112461538E-002 1.039199074638688E-002 -0.242756900336902
-2.40194091821479 -0.547871476485144 -0.607684970610224
-1.298663525556130E-002 0.493537162849660 0.670500696141525
-1.61934085720514 -1.16231572770653 -1.92082901539926
-0.274398261355992 0.239318474031835 1.32807847256990
-4.701165708351198E-003 0.116748071890089 -0.329114844797443
0.773369978632997 1.35298784390573 0.616642019467687
0.341530723455060 0.827637904711813 -0.173424789709991
-1.44416013301142 -1.10396977341634 1.07982264104608
-2.26830114177630 0.946931277798639 -1.11550930575017
-1.32428848044360 0.110538779144934 3.001592199186323E-002
-0.155286061440017 0.699482297499750 -0.669577256163557
0.836772479152971 -0.351125332599994 0.222697860893900
0.168617688331874 -7.558947130306962E-002 -0.339774725820608
-0.560760195324983 1.76846165608125 1.61782317395564
0.480900224160096 -1.14350054099751 -0.464660288807727
1.53819350827963 -1.454354195067189E-002 0.210455594487728
-7.397913258560031E-002 1.65100516773201 -0.712251906825032
6.406114232090923E-002 0.753756205347946 -0.635148973999698
-0.979966321786898 0.345863770540772 1.02410470680408
-1.43579745364010 -1.23795859312420 -0.253801275069834
-4.25963766210935 -2.28776472600496 -2.16594869255945
-4.481002347850432E-002 -1.50108530030002 0.200941738326205
-0.159488790201251 -1.03568309357077 -0.158989595799315
1.00460180078146 7.649265250414648E-002 -0.922619089517279
-1.01341111865086 -0.276786878619965 -0.400607353142635
0.325311270243445 -0.406308222034705 -0.114900295885035
-0.944560635725076 -0.104881639175737 -0.195085997510107
-0.559675382961775 0.350248556044083 -1.07534782822299
-0.761501236286795 -0.976821849590740 0.399868648455793
0.857579179493105 -0.771438449350914 0.616363184904434
-0.402199170579278 2.37875504250068 -0.978419377632953
1.99476978326917 1.02461270455738 0.149330934422761
-3.96237345734247 3.838121606654664E-003 8.237281905900326E-002
1.38183860435396 -0.954048858218902 -0.862972707011062
-3.15979214805309 -2.01370050453190 -0.915280174361993
-7.039396145789020E-002 -0.838218264006720 -1.87876844244352
2.03307692618148 -1.84332447824014 1.14496735818038
-2.505807704513285E-002 -0.935597701733113 -1.03445332381009
0.490332217257566 1.72920257884318 0.993011905043519
5.233742906763204E-003 -0.331053141384265 -1.52803258252684
-1.05118726041306 -0.151903525008289 5.123454906055189E-002
0.486393783397765 -0.819251505488524 0.210919712374863
-0.887116327367936 -1.21223587168497 -0.279473828205838
0.109127856717481 0.654694927324218 0.312729735739957
-0.679014960778421 -1.82489126688334 1.84318624095440
0.335949085500678 0.186487550958624 -7.115825313843072E-002
-0.265956643313760 0.579556531376922 -0.351928416151006
0.111634839166030 0.128719343823722 0.530514021944924
1.22043116885515 0.148217839926441 -0.190731461404360
3.06450095315978 -0.698355115797502 -1.93061173830294
1.30029236952116 0.835519571757129 1.34641469933130
-2.853978831261555E-002 -0.128212341865305 -0.997017736838329
8.634822764133979E-002 0.420508747273885 -0.115109892958284
0.548051059011730 -1.39181218913696 5.133815355730209E-002
1.12398737153417 0.105619281820183 1.49652243117472
-0.236797091695365 6.445313706786537E-002 0.871682449324838
0.682171192475340 -0.806319407352879 -0.541985435098923
-0.104134794134664 0.232693924536770 0.258430481045922
1.15981020871648 -0.466815721620242 -0.336164115589697
1.84833042631234 -1.94118199949713 -1.22922728241980
-0.293860780158836 2.444230248436458E-002 -0.175858111193413
-5.820266315056025E-003 -0.235410918131509 0.112525544340941
1.06818779521874 -1.70889619322187 0.252824241272297
0.152125347990913 -0.395692238105769 0.510624255435588
4.43360925512338 2.05659647744196 2.28274495155924
-0.215360457746716 -0.121551522133074 -0.106993023031518
0.159779704835351 -0.379425930843532 0.230259668897334
-1.07131024777332 5.683969673151523E-002 0.472508663904602
-0.673714225801132 0.489723000565655 1.37526248163494
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-39.9298795700609 -24.1207785501815 -30.2195994777836
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-24.4214635103162 11.3843257558073 1.62843602208621
**************************************************
Configuration num. 215
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.117725975383485
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.94349322819321 0.546418659104032 -0.207214032374080
-1.325326497580438E-012 9.96096365151651 -3.154494612576466E-002
-6.357669552472570E-014 1.336347875690231E-013 13.9357741687209
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.66431287669396 1.72430261467032 13.6559225786828
3.50403893964074 0.943389626598616 4.98145365426895
1.43616357271219 4.19424091698516 1.38944843028377
3.84002462366383 3.59333201159287 3.28066931646348
0.789892512329920 1.55813686480284 6.59058195358395
3.93783067023497 1.40300819384538 11.7745663857120
1.17137625839023 4.12489031564315 8.58326101767350
3.67691327050029 3.87619135071458 10.2755700994818
1.55207973190861 6.79300718580458 13.6944471353527
4.13921108434481 6.01227269208562 4.87644659794209
0.850640528378870 8.86034367134074 1.79629952479759
3.29014022143807 8.40208428098019 3.21690612305955
1.83498750065809 6.44526963736158 6.71999307050944
3.93300584917564 6.30859339624445 11.9074765653588
0.857941250778126 8.88498007322874 8.40259179652109
3.53594182545723 9.83531607768260 9.42984213459394
6.22399853747392 1.73311032930102 -5.725372132023650E-002
8.34604798576499 1.70138971838955 4.63857676037799
6.13511587700912 4.28917265727590 1.41318629166747
8.84120848720804 3.29864755851908 1.93260140553451
6.05652630087563 2.06402696496244 6.57313852115468
8.92235180676033 1.56643918237396 12.1508508749605
6.03751973853825 4.63490712957962 8.40155517290513
7.70610260212171 3.91032889244260 11.0004326927563
6.45093707588568 6.77693009050096 13.7315802358413
9.18642470950176 6.45633752027586 4.96940334247052
5.70615651966716 9.18415198334444 1.58349999700100
8.31924038548743 8.88412496665131 3.29343260928451
6.65686471410050 6.75098929836631 6.24367423335569
8.84034660119557 6.71102479858266 11.9917921646044
6.37180988389461 9.61468502873549 8.58663376959192
8.48891057532853 9.19146173025513 10.2478091536205
1.19645595018716 0.419237860152763 2.07368722855082
3.47384310223655 2.00012826459203 3.73643338813231
1.38213779303019 3.32228727585401 3.603604199167695E-002
3.65209197132772 4.49432947031024 4.62840759656346
5.34772491613439 3.84915529339030 2.76514425340969
2.82310883888456 4.05263436253974 2.08000798607374
2.22822793092929 1.37019208197734 5.92494765756864
9.55516496686875 2.32298354275383 5.30790136722185
0.438715923526770 0.293099682041739 7.68957919742994
4.47652551954076 2.48988280229809 10.7554387119591
0.868359684621456 3.03978971130285 7.44679482158505
3.38344331460616 4.82031055020555 11.5470148887373
4.63750140472819 4.83276442972025 9.36924834810185
2.28644372044927 3.47788642428737 9.44986101888858
2.48206466524084 1.86128109409204 12.2957857441778
0.254915291161127 0.938778023584272 13.3704264961012
1.26680114792119 5.70792560144076 0.879981770060370
3.98147813496932 6.92738843562227 3.50961202072296
1.21745916921356 8.45022837690054 0.275882671248252
3.28539119571716 9.36742379156690 4.46356432286565
4.18622096503959 9.23092185189251 1.99964818974134
1.77736380234501 7.98064444408965 2.86010708607443
3.31622912127440 6.61774746781881 6.04984726499669
0.809419566182877 5.93804851983186 5.55576787934499
1.87085930202646 5.46206755704821 7.97362606402960
3.61990266682791 7.34866011985901 10.5566538745653
1.22248896827509 7.87498797045964 7.21997888636608
4.00815031765905 9.91139333723928 11.0188975746836
4.83330049331946 9.10000385654919 8.79301402628579
2.07087580113278 9.02589294972093 9.41567774275899
3.08996973648338 6.83456152043993 13.1325689923326
0.559804281432448 6.55815480596951 12.4098703745445
6.24433476677167 0.776881545725463 1.19139562748070
8.35963968687057 2.41288339490348 3.20339581146178
5.74751389693052 3.14395338206781 0.379942204292444
8.46868852155361 4.95549201957971 4.94543264175016
0.420652207940155 3.53219075147650 2.41052905271611
7.65208918020164 4.38111633693929 1.88230538128837
6.93851792022483 2.06109418403997 5.34750631821588
4.81306083166186 1.25427927386891 5.86982937115287
6.45179156781034 1.05269794949063 7.83941593038116
8.81314974327187 2.66079325085413 10.9102535744442
5.78041360658393 3.44072277748220 7.25288315868190
8.64710159751367 5.14240201261660 11.6077897061798
9.84779464984523 4.95441355398943 9.20160539643149
7.33392433978859 4.19270140622464 9.32926065664946
7.48869090637570 1.78363911370451 12.9353421039536
4.86601096526649 1.22543338119262 13.0500494471735
5.75710621730095 5.70741368418033 0.756143034207013
8.87470407617614 7.40524723652725 3.69354331362070
5.98630148289314 8.28139083351584 0.271839652604924
8.55713825530211 10.0157831399923 4.53608258777963
9.21233414801564 9.15120827783678 1.96353506705733
6.72671751133142 8.88850403623332 2.90508038797248
8.24511790807534 6.98770223957532 6.10549082940985
5.70978589270590 5.84263086776555 5.23125955056057
6.43730342533235 6.07851753289942 7.82662884599188
8.18274504264156 7.64634323341133 10.8131508626744
6.03563476505737 8.26621074395726 6.08085817811992
9.06884028278517 10.0974949362070 11.4419995293804
9.54340252758018 8.95937308047349 9.07455333473224
7.01602301839851 9.87509653910513 10.0356902570014
8.15064036638430 6.79616316204675 13.5995195501917
5.56957739291145 6.59297961384888 12.2453798089935
7.42827774082055 8.70504498010632 7.90010792513714
5.17129165327113 8.33862451445932 5.45032668926068
8.94482862120964 2.43161702777513 0.811142387075330
9.01981969124553 4.20730953854201 5.14547406868542
3.19181457297214 1.12295950226769 8.71114759332384
3.02634956798499 7.05646470725012 10.0110344754624
2.07648310757625 0.840110837246249 2.39760112694974
2.61972153065135 1.18935598503615 0.560168912054779
6.45763938577270 3.68284464299611 11.7224799792557
8.92965116838014 4.97483070594608 9.26803894964862
==================================================
Total energy (eV)
--------------------------------------------------
-775.730669661334
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.21651182181363 1.56539332039751 -1.00654221994344
-0.171295603149545 2.04378074813757 1.45833227591813
-0.671612517809101 -0.269440335109717 -1.70725467165887
-0.903717262332466 -0.993241874994046 0.246963329587702
0.612293510216599 0.855385254141505 4.02452366187832
-0.104635481376333 -1.83898314567436 1.29875969646749
-0.422488996181073 -0.261446191282449 -1.82610696744917
-0.397558616417868 -1.02234200214282 -0.994051973983300
-0.563753874121130 2.99285181938992 -1.38540278736120
1.56997496007304 -1.03823011808426 -2.09381213168091
-0.992072940185545 -1.72497360106670 0.285123119257087
1.29983692025885 -1.70991364358593 -2.12492084577608
-0.892216452641830 0.959485901906945 -0.123525494385985
1.86167886323510 2.25593501068576 -2.70774907143552
-0.629711492926273 0.652645711111669 -0.419014786927926
-0.403147036809099 -0.888158786854360 0.879568865495193
-2.85408149066043 -2.63404136157725 -2.18532910050751
-3.22778124022669 -2.69726491437313 -2.78203205867028
-0.665618196401881 3.882100074820910E-002 1.18482447075304
1.75826703159966 0.587177022200894 2.09211485721348
-2.78912295898906 -3.80858175668252 3.61626289697219
-0.189491619523455 -9.155284822679577E-003 -0.348484978718340
-0.980906143828588 -0.699161625443151 1.06357245350789
1.19007925709487 0.475524753995040 -1.92182989873701
-0.450786187754319 1.72865181287165 -2.59028691445457
0.108784673727600 -1.41691907922672 -1.04278616294821
3.76700772593350 1.90622373744011 -0.274461818890229
3.704224562788156E-003 0.542028260238341 0.587062016032885
-1.38205827314310 -0.320257907212084 1.91059400415964
1.26278841130271 0.397854055510184 1.18519882424095
-8.108909405018846E-002 -1.20041909337804 -1.74741864921880
-0.857450649856742 -1.01751549026356 1.59538407233324
1.62198973251585 3.14143781782340 1.57404611897648
0.317578597956019 0.948535902757731 -1.38378211563619
-0.371578595639339 -0.687066817025696 -0.224414639899290
-0.699077459113387 -0.684228257308149 -0.555253815367136
-0.486379556878681 0.126868722997383 0.258463367414337
3.14202101680974 -0.359460668629202 1.82195496465320
0.193470607422948 -0.743840544918798 -0.602039593456284
3.64645411875509 1.65016969953908 2.73950543633779
0.102966069089660 2.59329770044117 -1.87770106383032
-0.114080745767810 2.66598488186707 -1.81136581760004
-0.680058179198194 -2.56861294370105 -2.48676332225001
5.227389597371631E-002 1.273603453064943E-002 0.860873581117697
1.97192438190767 -0.854864930065446 -1.65296993294309
3.65432047427186 -0.862334448843539 3.03788206856170
0.122848520514147 -0.204753424529858 -1.99993207916826
-0.166732707384896 1.07445751668674 4.987787311467910E-002
-0.332300715873039 0.490213246027354 0.994184018970662
0.268032210285650 0.778550681886403 0.470495691087438
0.486890225626317 -2.92785895949932 -0.341882344576034
0.583132296230524 1.23846187713541 1.59982188442656
-2.56135156002312 -1.29737922336705 1.86861054447796
-0.223090767999705 0.413243202827154 -0.619639799212036
-1.61885369811910 1.16060799466177 2.12419888715033
0.299476848269054 -0.332824276088370 -0.247802489692079
0.174387567597014 0.151230227983448 -5.754688236089049E-002
6.58852530995975 0.915453258583228 7.30502910877679
0.674645191218105 -1.06279868316094 -0.872313488803687
-1.09790027537688 0.977195668094654 -0.765552658741886
0.316489462548182 -0.103066764721921 -1.27546702818613
1.64947872771127 0.496026660505015 0.247792092862060
-1.45486385022367 0.307190219038918 2.17773817500202
-2.07822695634369 -0.588254920500573 -0.139530800041096
1.351981263881497E-002 -2.21716057086254 1.79755107835477
0.123054853061111 -0.483502130120800 -0.628623306608665
1.701298171422992E-002 2.49339632940611 -3.484718351295105E-002
0.491950798638595 0.877042080689331 -1.16585911398341
-3.54863969312908 -0.830817173374600 0.997016302596433
0.957498967741572 0.842009643501540 -0.826691345457203
3.97684992782914 0.541982245925670 -3.14522193558112
-1.49330625087397 -0.479275812895541 -4.481479238948232E-002
0.110879019585229 1.63525293374271 -1.38462283272762
-0.529431608720187 0.252730958032594 1.12899231060851
-0.378977716989460 3.07880622846466 1.36544307038288
-0.964707130008318 -0.358989540091327 -0.193515584691829
1.69689943808570 1.13822909035285 1.04303607786381
-0.298569456061031 -0.211008411617709 1.73906981236371
1.78931056357143 -0.322244659027279 -0.362392071209011
1.74178752958798 0.111803604676028 0.908048183604598
-0.134038073677734 -0.260706343792278 0.861991075032316
-0.144069009816425 -0.202860576650442 3.386953721480118E-002
0.262784151681014 -0.575886365138451 0.527395549391770
-0.325021844168781 -0.404321592393702 -1.31827289660689
0.645390157007130 0.822752316652958 -0.598021103225902
-0.786867677944729 -0.351880289978965 -0.827102382570376
-1.38386488747568 1.49146011347783 2.30325923972449
1.16200624813531 0.426995192419048 0.422888669906731
3.901175987316213E-002 0.825568732978407 -2.35524922412783
0.621127027298405 -5.603247929130494E-002 0.954431505314609
-2.86476195151270 0.568420404424993 -1.96074870790829
0.455428057351142 -0.952915683920596 -0.125269065582713
-0.235068477407817 -7.849367867111377E-002 -0.327782367503257
0.905583500228087 -8.703675877061227E-002 0.534362086272745
-1.73750158506204 -6.789965553270738E-002 -1.98726871666492
3.738021783657212E-002 -0.754228244076603 1.05397839176409
-1.14191086161004 0.365870215450360 0.649593783270472
2.79692131686414 -0.136973238235635 2.20301664102899
4.030262431354481E-003 -0.201726328312017 -0.613594773844773
0.778922845645317 -1.02238182535245 0.104039200618052
0.313911198121904 -0.162346878365010 0.321949121918337
-6.04948198152037 -2.98339712162959 -5.53299491829158
-1.88523082791345 -0.953833064377231 -0.708934750631425
1.08274458461353 -0.816927220524756 1.28733095858847
5.449487961256060E-002 0.172063167690043 5.196312831703169E-002
-2.71482803222765 1.651531988771046E-003 -0.549120810821001
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-16.6752231955902 -15.5062457299012 5.81726671436688
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-21.3857114793647 17.3930895580566 -2.46039230122956
**************************************************
Configuration num. 216
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.117725975383485
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.94002095544024 0.535922753999951 -0.215401685746971
-1.666254884304239E-012 9.95836672097053 -5.162758266990268E-002
-7.640456386753750E-014 1.528828419317671E-013 13.9139270198452
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.63622970548404 1.87568668553620 13.5540037312534
3.51429868276693 1.02279467753100 4.90534490486038
1.39413631439030 4.13893122041337 1.43138122629444
3.78386125745708 3.56769677228188 3.23148792378818
0.900171451927252 1.55033356557537 6.71377683739192
4.02309600138485 1.40967738337051 11.8412042890732
1.20869577663890 4.04814365327156 8.53764378453765
3.76366203458452 3.93377132114061 10.1376645136520
1.54960134064391 6.93890318504004 13.5924903425918
4.15282288613404 6.02833378775938 4.79282403558974
0.820827937622491 8.85818620764675 1.71113742794890
3.27961724993495 8.40161071216457 3.08884474924247
1.84029336109484 6.46875327167731 6.69525834441510
3.98006375015156 6.31673518341725 11.8143021506837
0.822376869942016 8.94883773238761 8.40659906672179
3.50526535236763 9.86224466116900 9.51105349132759
6.20183224774462 1.60943737758425 -9.131086203046709E-002
8.38420312037097 1.65393961599075 4.56206350045166
6.09353102159462 4.26552835124315 1.48258884056370
8.90967395351069 3.32944413137852 2.04539943126643
5.95992234348112 1.98706257267662 6.64992408837506
8.91976501241415 1.55796983246418 12.0368471164480
6.01908401951914 4.64840018988684 8.35761300096127
7.78327285814741 3.95120221660649 10.9943885960203
6.33800707249602 6.78593780508108 13.5527498741484
9.11060591529376 6.45143921209697 4.94770150710694
5.82462999315065 9.15852309585512 1.53357396503086
8.34004306255308 8.91595867085145 3.21152412604787
6.53884240868160 6.81121022898389 6.27377213624470
8.89331661241148 6.70796674973935 11.9907875028880
6.29971282984747 9.58782777247198 8.50998717130248
8.56074310284636 9.15589334019094 10.2654771066546
1.26609091819625 0.442606405985694 2.33807970617334
3.41874883897986 2.06537300281154 3.60569939605752
1.22170020509642 3.34659015264139 7.236159406136519E-002
3.70864273321736 4.46198063023715 4.55300508312254
5.31041448748517 3.85959694440695 2.81234788995662
2.85218843294571 3.89807566855510 1.94285199510178
2.27277279961658 1.32455886242956 5.93510302479671
9.62157266794189 2.35099107108657 5.46153948529358
0.316065639664232 0.406536837517764 7.74930271878322
4.43992702293396 2.59429142660388 10.6938898799505
0.920665198381735 2.95249383777045 7.44280048513838
3.41515216569027 4.80826739647552 11.4363389177662
4.73730676265712 4.85023654685766 9.21970087863497
2.30660232677772 3.45486974218505 9.48270662182347
2.55828625126036 1.84563764877178 12.1866385770740
0.191422310234052 1.05447090855858 13.3499516030659
1.33352488038488 5.74813809144953 1.00665389375908
3.93365763164263 6.92846460245746 3.47836442941527
1.13660784751265 8.42382308296560 0.169654560758360
3.34509375334810 9.40382179476498 4.41383943701862
4.13563005257758 9.13921537309531 2.05111859510032
1.71320869661843 7.97813433941511 2.78481791714402
3.31562411032458 6.74013225061516 6.08480215200531
0.797687864550297 5.98323183456111 5.54194291171870
1.91273017508775 5.39925794703101 7.89210904989099
3.67212113325167 7.16968344873660 10.4845024336746
1.17405364516893 7.79977552255380 7.29944833825076
3.95304052709852 9.90353905959348 11.0435090097511
4.75857970849008 9.18185816611962 8.71279008807400
2.05538825738596 9.14557152710223 9.40473182604731
3.04150221659404 6.76035978822555 13.1297861226351
0.515250209298259 6.56979417720632 12.3569514766012
6.17469752611125 0.694360140817811 1.21747333200868
8.29915386676781 2.48004151197608 3.22282251808100
5.74809419269782 3.15096530140374 0.315976454527843
8.65986862853087 4.89237223883646 4.82027302016208
0.380530387253076 3.51691539171461 2.51002684529421
7.68009247438088 4.38582999211654 1.88083022217391
7.10167612268889 1.97869651746840 5.45206306007617
4.67628528763264 1.19932558760476 5.97305499003459
6.52600523126275 0.959763017391064 7.76060088840333
8.74186778921533 2.62441632282387 10.8317594965977
5.77172741636894 3.59058191606179 7.15768911168384
8.62570295353853 5.10360818377813 11.6099625170679
9.92340208257226 4.85802453977051 9.37228595968523
7.22234102879448 4.30023510999257 9.46811292448746
7.52332164606165 1.88009971582479 12.9089890864892
4.92213466293380 1.21792238396035 13.0224332635064
5.64648956640915 5.77561955561142 0.865262958298626
8.84555299649651 7.45046212017518 3.73449798925291
5.86195204866750 8.26741872922275 0.183746683636595
8.58444014945782 10.0115228916458 4.29830335170335
9.19091746246940 9.15691402334439 1.77029707155827
6.75603562865393 8.81822812090734 2.76463963292155
8.26075721167891 6.99015260102557 6.15500915431564
5.72263532737589 5.88580749077494 5.21920433492374
6.44201663538933 6.09193982888756 7.64280313065905
8.21833004182170 7.61971024141298 10.8168295356024
5.97782946175056 8.28422267537791 5.78167411599013
9.09745129623080 10.0283631953755 11.5109298123696
9.61631826026657 8.82130974288986 9.11885869352952
6.99752088789034 9.74123889458091 10.0267917909388
8.01210934552975 6.77934318446986 13.5125769721739
5.60340974322479 6.49507104477044 12.1573782386081
7.01194150150101 8.45428640215109 7.84736171515599
5.18262671247238 8.29087957999007 5.82282670301250
8.88774217104522 2.31589281420276 0.828457393846626
9.41045867073002 4.22169025726772 5.09653255953196
3.17400522652952 1.25166903759284 9.02938103272811
2.59519979705110 7.06796566993465 10.1548698828799
1.98882908863189 0.830150490326174 2.69520981904236
2.62708675375382 1.40365373879855 0.652844096398129
6.70860996856694 3.67044950387946 11.9462373378897
9.00335618307143 4.61349073478921 9.03531744124531
==================================================
Total energy (eV)
--------------------------------------------------
-774.473490223882
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.591689860328706 -1.60082957018174 -0.437668862265056
-1.90035488792496 -0.633660649111356 0.291048834605796
-0.244380993758377 3.51644591660071 -1.39216749156326
0.243175872897794 1.01114465281159 -1.11871896876658
-1.22114889806079 -0.501058576207301 -0.388003981510945
-1.57949548206055 0.643667990827606 -5.73859401477706
-0.525342672848169 1.75126690724823 0.680140407499806
-2.10763047133475 -0.823853000947956 0.141262871464427
-1.69698787682101 -3.34991660741847 1.94363879487250
1.921261416386821E-002 -0.389704217838425 1.05099669368946
0.981115324829265 1.50885472547632 2.07692246120329
-1.57021460806634 -2.26687946523389 3.23642591722854
-1.26370800199702 -7.291378046004542E-002 -0.351525609697046
-0.800572283390945 -0.526427259357240 0.605430045040527
-0.231941839660744 -0.293747792095272 -1.51597120767828
-1.504870437871537E-002 0.352513825656432 -0.996624142942721
1.21884586184271 3.24498171125819 0.450179925504166
1.09277496557828 0.976530886220533 2.35447413282971
0.732924012398497 1.35265049873348 -1.88472489978549
-1.52430820791213 -0.774894574808958 -2.35647472680584
1.09812379378554 0.350543690234946 -1.69629521549267
-0.931256713334480 1.12294365625706 1.97360116998927
2.96447679120147 1.11861094417767 -0.303256714272927
-1.75583960657143 -0.864658153879841 -0.973310213225609
0.336638407745910 -0.502472047971062 3.18508282159132
2.46826283929566 -0.547265268975202 0.194345673154812
-3.27939998800846 -1.17739399492946 -0.140867704884065
0.235089087021987 -2.80290897871727 -2.56088483592136
2.89059378841526 1.46479863145424 -2.43276400809111
-1.92427892940669 -1.52531002272900 0.630625086230191
0.927949823746365 -2.52454635653723 1.49338399905950
-2.81812228981034 -1.73762080758729 1.27497385326225
-5.80102280374690 -2.89108243751981 -3.13900854112935
0.149235776162298 -2.60826523867208 1.39034975983799
-0.766492025220943 0.349355714997254 -1.44218190443256
-1.35011012466724 1.14427097105059 1.01615276206489
9.704354597042426E-002 -0.379839979558478 8.374689586172351E-002
2.27604899619070 -0.188768817301354 1.59082550922128
-0.270210359974140 -0.370728397182545 -0.360851646426777
-0.705322020586347 -0.987843442663959 -1.58969535997282
1.06988586901958 -1.04915676095386 0.244709318419826
1.31893025948785 -1.79728828184707 0.836382591212763
-0.257176667675062 0.464994747135858 -0.418702440395824
0.525848246136575 1.21206711600594 1.45147621091619
-2.06100793784462 -0.256157079117417 0.642606518401018
3.61686389560452 -0.236018942080976 1.60060559586277
-2.90781121549760 0.602653972874134 1.08021904958943
1.38154123547941 1.12229009420017 -0.405199882423138
-0.492128214260958 1.11067915109273 -1.40712088166718
3.836335813889307E-002 0.550954513208996 -4.640080182750239E-002
0.347985652199158 0.386411708297899 0.609634223770003
0.104366441626990 0.801343573498273 6.296392333989084E-002
3.91437988157551 1.23873384090400 -3.38618579788961
0.823400702267485 0.172766958788569 -0.553265595946683
0.926380593765611 -0.722622226345763 -1.14998102497775
-0.476111600591709 -0.358575448607494 -0.531242273201721
-0.345546108080773 -0.789960876633836 0.400177796549244
-4.11216280035149 0.529641026134781 -1.71211745456227
6.606523967304674E-002 1.65522840248618 0.428870293910003
0.284455911980129 0.804885893743123 1.09914066590179
-0.901230662513573 -3.698510090682152E-002 -0.587732319528085
0.307614593206394 -0.516888496883456 0.120029483429264
2.00158769584492 0.179188829243010 -1.07935688935600
0.183111987747214 -8.551058957585980E-002 0.616734479707911
0.909311016802627 1.20538114483500 -3.986735543989467E-002
-2.289795956822661E-002 -1.43750325164170 0.818646974223172
0.797671487701011 0.270005432355451 0.936588495439745
1.91816951217222 -1.62415230501594 -8.323373527454744E-002
-0.265799773871167 0.521788639321953 0.873633014654134
-0.248779230975802 0.646251867447359 -0.980233080358320
-1.55413925241499 0.167307509037822 0.825012549975074
1.81807100284444 1.21677346351742 0.557649243869221
-1.037044887008371E-002 2.36117591008900 -0.483296634459144
0.635942826179386 -0.403719110776008 -2.525476099635812E-002
0.117641301393004 -2.64579776385395 -0.443198644534481
1.66729472418418 3.12484327996272 1.26431023733615
-1.01994696185838 -3.581778255352849E-002 -1.78646361990462
-0.162832511314329 -0.170104567804773 -1.01830374926702
0.392381499466186 -1.93531535474993 0.424646762316528
1.45806947324375 -1.53743964263340 1.91824316046276
1.44360525454191 -0.427853931409129 -0.885496725488137
-0.470598435278990 0.832881034231288 -1.39243571766556
0.392468303462770 -3.319181398541731E-002 6.542663314848103E-002
0.330045656213167 1.49579763154888 1.16044910977739
-0.864383014267408 0.371291515068264 0.976810994957516
1.00861450141122 -0.647286519715617 1.09497633140474
-3.49765441305715 0.735980875324150 1.61283659189714
-0.329151864049270 -0.444517902676199 -0.557679137358088
-0.931270849016773 -1.99698260491658 3.27272038572632
0.478299229687301 0.109211262037882 0.770276527086275
17.2233316172032 -0.175146662126244 0.111435940734804
0.332012858530243 -1.38234022989987 -1.06613983512881
-0.370788505978014 0.897543471455618 -0.574828069010564
1.38037169721962 6.265247519675342E-002 -1.21172676184150
-0.325812257502475 0.186643699810222 -2.09581777634387
-1.39329463213993 -0.459348205398382 -0.822589721515268
-1.435734170825733E-002 0.603027883953270 0.517532988556143
-17.6490768358124 0.893551841348096 0.613701306814668
0.310493286166904 1.31934776860575 1.30717670287974
-1.79497370054224 1.15657084236587 -0.619177984688725
0.344535721110710 -0.249632978273765 -0.175561347233907
4.28763959740452 0.405165892028971 1.33071454257538
4.15541332423508 1.86898114365258 1.55795997935466
-0.565216786742922 -0.253904998142023 -0.292260102462742
-0.343102266789090 0.251998928859789 -0.505110800980625
1.02041458215473 0.618967992948874 0.293174203213796
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-3.11543603039062 -15.2525023890237 9.97347322379598
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-15.3256507955696 10.7998536583658 10.4856136004039
**************************************************
Configuration num. 217
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.117725975383485
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.95278203519910 0.535049165306719 -0.220599796581260
-1.647361650980445E-012 9.95692713382801 -6.967814325224082E-002
-7.646129904698891E-014 1.612321242923889E-013 13.9051004497385
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.60888895180319 1.85269501790648 13.4865149165988
3.39440012386829 1.02774775241335 4.91789719635656
1.37660465105651 4.22533553457124 1.44374586641401
3.76118981952876 3.53519805703716 3.28800225504112
0.863426727978586 1.53049944696306 6.78109632388461
4.01616951343019 1.43778005587803 11.7615297252090
1.33592474374671 4.05200406818295 8.54702618221268
3.82028445522481 3.87747201905571 10.0872014764187
1.49532520026474 6.86378631503243 13.6293095364772
4.14260209579551 5.97701474124329 4.83835150392389
0.842929383288679 8.92743879426254 1.80248002851241
3.31990224842416 8.37303091647808 3.17560729520734
1.76974610884494 6.52107671648774 6.64726278081359
3.93136398191956 6.26711688222870 11.7854821708391
0.771493414773180 8.99442349410466 8.45541589513368
3.46059101041510 9.84193519354690 9.56088985711628
6.19365419585022 1.69149553752559 -0.144739967929345
8.42210745004237 1.65379729756462 4.67439306504343
6.13132557075367 4.34639739824088 1.41620219990116
8.83565828890358 3.35219871977738 2.14147245296337
6.00528411956653 1.89299907717299 6.63282660856473
8.89011428979153 1.56582240483327 12.0844738301790
6.05462159555850 4.68164765597628 8.25593685945036
7.85517362638869 4.03874192788557 10.9419300365850
6.29116532463182 6.71254007066304 13.5348876754064
9.20046771736455 6.39253663636594 5.04084512023415
5.76737450878796 9.13028944659216 1.47757390300812
8.40872115918594 8.79846329248488 3.12361634096165
6.52719314274411 6.91594500452016 6.16893888509921
8.88654835309269 6.68012407258354 12.0634850813894
6.23453010695431 9.53430435755697 8.48211684033415
8.47490398178211 8.99481565227301 10.2541951190709
1.18616051094061 0.539891286189995 2.39556806370017
3.34803779535004 2.04187747047566 3.66830950958841
1.16757591571436 3.35758868925503 0.116679964455433
3.48501477239378 4.55191516513412 4.63640384349147
5.33676182263510 3.89881913780040 2.92482249616082
2.98208455999411 3.85090861670725 1.88829201780114
2.19189566735319 1.20079345951115 5.95020166858067
9.66123637519329 2.34637370415605 5.46933212250246
0.303369369092094 0.447116226027588 7.77206616338341
4.54790374704976 2.57806337287665 10.7670033065676
0.858851073406863 2.99909047031212 7.42783302731663
3.51269897054571 4.76623349735530 11.4039892707840
4.62598323862450 4.78063588308879 9.06172984319168
2.49080468329679 3.33709737726922 9.44763141819406
2.46148671688915 1.87309523528247 12.1639570925762
0.204579346897539 1.09254187040794 13.2444587946964
1.27610329814261 5.85232564998711 0.981788975968715
3.92157339815598 6.92239631106663 3.51731267567077
1.13285323812344 8.44734917335182 0.160523809111289
3.34443054601202 9.44105733666835 4.37095471218173
4.24328017226789 9.14966292122709 1.92114403835198
1.78925241902361 7.93534518071403 2.73751207836657
3.28706602764727 6.79179481893202 6.00576502136839
0.862702073271847 5.86804541891237 5.45292916677057
1.94564467423831 5.38568732077416 7.80831262785736
3.78197339689975 7.15262708141372 10.3874575758688
1.26843580187802 7.98362384385482 7.25628884216613
3.95194623272410 9.90575043630166 11.0637590138471
4.64269796017003 9.21305908029823 8.66397574104503
1.96652303623586 9.24714221142807 9.51379606063783
3.04293202063685 6.82898733702609 13.0681765075997
0.451747813418747 6.67951148129482 12.3185664235426
6.08189288248465 0.764556975481358 1.16017450206051
8.36029694828094 2.30610596216392 3.22260395133766
5.92514323679580 3.12830783124864 0.499236691374141
8.77469975936592 4.82242043210071 4.77462289866136
0.380531122059010 3.54394887694496 2.61030323878393
7.73279117538025 4.43546690303028 1.66634405408105
7.11344842715969 1.90464925013556 5.46305527766136
4.67058533450443 1.26530482193363 5.99558626762362
6.63136987372927 1.08523639036576 7.84755509806332
8.70383366460759 2.60151459413665 10.7860727404490
5.79835594310287 3.51857771113755 7.07535712654804
8.79697433609557 5.13819458612511 11.6709119374578
0.133985088412143 4.43699217100312 9.49072525250278
7.20257843803840 4.29675147463727 9.42587441463323
7.56261336076186 1.74570686107597 12.9169809019396
4.94617643071717 1.03916260179034 12.9958071633206
5.70361724758729 5.73318364856811 0.742327196688759
8.83422614901397 7.41364359848776 3.84912432646312
5.84544408194593 8.21189095862219 0.147905641819898
8.73041065348309 10.0608944131205 4.16745138335432
9.19559613659560 9.16826536888518 1.72102005225386
6.84889636859316 8.70665225750085 2.65120430384246
8.15139562296220 6.97467395434844 6.22514930929199
5.68696669404684 5.83063891950604 5.21532411831658
6.29132818898256 6.18352468464937 7.71564662335731
8.21525276259023 7.58752862173407 10.9322802645464
5.85386221633220 8.41742539608267 5.69130205619386
9.19422588853319 9.96280146078949 11.4191767154118
9.50032839860175 8.85129295312579 8.99533056569694
7.04419209298404 9.73768740204754 9.92889787330903
7.88638856704896 6.76204916321244 13.4046395386696
5.59776490498991 6.46978587303761 12.1061318605102
6.99027036169324 8.44961286882674 7.87322021448289
4.76514541709804 8.38713497503745 6.03972188480873
8.94923894529540 2.67816970673923 0.919208140417217
9.23808325656936 4.16022622118597 5.38115834309605
3.40184581438808 1.06796193891856 8.64347837079218
2.89043739147769 7.11968052084573 10.0896322749769
2.17281611116314 0.753585560245101 2.30140439400419
2.49641988582515 1.21038099164010 0.551699682130378
6.59893137999117 4.04004094603963 11.8173491009551
9.21497566575813 4.87693446053136 8.92142242509592
==================================================
Total energy (eV)
--------------------------------------------------
-776.850622963244
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.808909181279843 0.513601414360544 1.83108778058583
1.40078703081490 -0.331592697652389 2.42275691689660
1.10715578504551 -0.138572269856233 0.632429449176050
1.32131865996219 2.88377094804221 -0.276444332336945
-0.224840529523379 1.37206164095194 -1.51450920955644
-1.33545696146774 -0.152843969032569 0.810763808801496
1.39962012820062 -0.203940672088473 -0.943973759888958
0.822708025427826 -0.203579606027145 1.53430285239257
-0.242693277922468 1.92324529914551 -0.852581640033407
-0.683248007825984 1.63110912331235 -0.144128638742825
0.304923459090635 -0.240783372802027 -1.80190971370319
0.907838158021363 -0.154773376779045 -2.21423538773924
1.51624109304090 0.555923732717596 0.538554295001751
1.52603635377388 1.86153092103924 9.594518564910122E-002
1.136017858215333E-002 0.207515740278217 -1.28812068284976
-0.258326940369462 1.08749049232008 -2.72157005192814
0.111152603667871 -0.750855713298967 1.32407251739510
1.86870632512550 -1.20966744740682 -1.18887407589464
-9.018606668510766E-002 0.263098380459905 3.93350074177514
1.31532558005281 0.938591949023811 -0.466212948896302
-2.052920106670806E-002 2.42894088483753 -0.673957862450187
0.509398855932036 -2.52185563662493 -3.03805337222013
-0.203863141166037 -0.924988652468356 0.564126315170857
-1.64257720519638 -0.826074217057147 -9.151389029816211E-002
-0.279045040894431 2.68795406065473 0.234855631403420
-1.41006948017823 -0.409574441536234 -0.311152142687041
1.83147304369881 1.28376835717518 -1.01069320680011
-0.572086856219164 1.37843182173601 0.248561490709763
-1.22587909300473 -0.580766518996044 1.31219860902020
-1.22206234438681 8.117331353715905E-002 0.812513586662875
1.08842839507619 1.29523086449501 0.698792836564668
0.308620904123286 2.58961814955198 1.62550393423561
0.940424002950871 -1.00790345024123 -0.791371071721579
0.236409028543056 -0.944218184126426 0.355468178179938
0.147914416208767 -0.432262008395695 -1.26608480498802
-0.788944407012697 -2.67221890869970 -1.67257696547003
0.365824371587654 0.474145695220012 -1.71890165675288
-1.87971623384515 1.04350513492942 0.367573641805368
-0.618391009809522 -2.325927965374196E-002 0.475104094082381
-0.793712782710306 -0.447123444034512 -0.805263778954075
0.297164982957300 -2.24441337582596 1.78565404547475
0.961440931690728 -0.131516690748663 -0.658878302991661
0.474924726787733 0.448351692431085 0.331071024402517
-0.429419858475710 0.148434987636595 0.931467248206860
0.901248660003249 -0.284751892215393 -0.471871396502833
-1.68658277036397 -6.490967327904418E-002 -0.979790764077610
1.78072622285986 0.172097782347162 -1.81431281430029
0.982352014567282 0.789105679841201 0.758656467377591
-0.281015062776868 -1.83573084945178 0.551569105986679
0.861046842063268 -0.216062050878177 0.138397602814581
0.503841684402893 -0.387585983118390 2.23371831821042
0.117028694824715 0.393441791726586 0.477669437713094
-3.00903055467441 -1.39202415037059 2.66781238286846
0.233708569971780 1.19693143930933 -0.133719405930609
-0.543822524056275 -0.209706365514970 0.474717040787225
-0.331679398396322 0.915702338170261 0.971044998324797
-0.268367172014138 0.239362287326307 0.171892024285104
1.17491053777816 3.184609571217557E-002 1.35639703121825
0.153768848076303 -1.03221354907286 -0.342969925898709
-0.217500114320002 0.234509433815281 8.215243729808962E-002
1.78635909603696 -1.14593949589768 -0.974980581322361
-0.462748629370185 -0.822886999481591 -4.270344047284634E-002
-7.500022661572046E-002 -0.660935664658016 -0.515744697467872
1.28758820921788 -0.684000396961766 1.84546316324766
1.11992350463857 -1.72484997289496 1.24034183937751
-0.440291938124794 0.794197480257320 -0.119316391559026
-1.04291643178849 -1.13384275109722 -2.51889270224172
0.466675427947170 0.226546929993744 0.702264084439671
0.104055276148161 1.33795912266685 -0.590653269154191
-0.410290073618608 1.20564233150698 1.06599719546234
-1.43553200277896 0.182343632906213 0.539362140971082
-1.09444726148434 -0.142415261995254 -1.27686052074398
-0.905388193626770 -2.14843653090453 1.30744031299143
-3.246438963205013E-002 0.546601143518242 1.13366048764780
0.656815829079169 -0.501626639685497 0.776859007099591
0.306377068029588 -1.07344653189022 -0.808506278820086
9.712094214466746E-002 0.697531207350493 1.27177108379021
0.407567714725913 0.451562808859924 -0.928957351009821
-1.41414116939762 -0.295485501053857 0.957973196186703
-9.524358564096463E-002 1.30675119588010 -0.618347347026249
-0.680861227080062 -0.814140224199525 0.931042574608761
0.101012472985487 0.140248585523458 -1.17541534066091
0.412627885810015 -0.259164668358934 1.340143954187688E-002
-0.364731409437232 -1.30930355526966 0.435775154259016
0.610178660494143 -0.289009155648422 0.878972270959778
-0.462914511228027 -0.160094086626419 4.421908457411029E-002
0.956423740225188 -0.263895102685616 -0.874913433218627
1.58460662968061 0.642091454761212 0.446966533183111
0.108268786028364 0.696359230610522 -1.49107996841280
-0.807854932004543 -0.673525024903466 -0.804117592534992
-3.17686248271277 -1.38388089086529 2.37435225496384
-1.23410719766257 0.814296045227743 -0.763551511456999
-0.761712761834661 -0.202643432037836 4.162911605638887E-002
-0.211996697645224 -0.642888313468966 -0.666797705557840
1.84055323174993 -0.116987580131518 -0.565037660451389
-2.27690843238280 -0.749874301582221 -0.700686265925005
-0.101689975813011 1.778573257359734E-002 -0.191590183933881
3.89328335672536 7.791779417888343E-002 -1.37634451412627
0.396807601093295 -1.12317133975987 -1.12899196997581
-0.425131399401097 0.499022985401881 -0.928928622277374
-0.463526284967779 8.498739639980991E-002 1.23509723146010
-1.73702287542776 9.973241984511272E-003 -0.823833105787757
-1.53162206282418 -3.273094911842022E-002 4.018743148943010E-002
-4.077268750884863E-002 -4.762831621731867E-002 9.105564868682312E-002
0.851811051798817 -0.389640184902799 -0.466531858907005
-1.68087649134122 -5.012817235401140E-002 -0.535825993234616
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-21.7043630377695 -31.5962620189764 -13.3159680243434
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.53312383250459 8.17416825617796 11.4511044190996
**************************************************
Configuration num. 218
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.117725975383485
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.96424802634544 0.528680766607716 -0.233643152099242
-1.633050378904466E-012 9.96231102996497 -8.004787001272597E-002
-7.573138848303184E-014 1.601209322766198E-013 13.8979225369003
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.52203775512036 1.78180796932413 13.4983317388166
3.36317048170795 1.05363694503374 5.03939290115361
1.34153449043541 4.21076463038053 1.52017349351220
3.75865274347672 3.56795077284869 3.33026443725717
0.812047570804647 1.54007664555070 6.76277039194109
3.90183295562280 1.41984069538895 11.8224546620228
1.44815199797306 4.06276233138576 8.56222333096146
3.91325218034247 3.84604865853875 10.1957442302702
1.51002067150978 6.88660748109605 13.6529370408292
4.08094801521395 6.04981415832306 4.83096689847394
0.913734166480854 8.93050644847137 1.71868149423076
3.36969078319605 8.37549119185932 3.16435926819754
1.82772940131561 6.54998332802001 6.57134795044949
3.85854585891725 6.29589875199990 11.7405430729672
0.672821052541187 8.94727519561434 8.39326942402163
3.50278144342428 9.83038326738111 9.52984871104209
6.11181255403378 1.68283767494679 -8.509979171132849E-002
8.45095650151427 1.60314565313636 4.62805481462654
6.13018521374420 4.36553620309387 1.56637607098655
8.89485820456921 3.33030601668499 2.02480183091197
6.06998306645380 1.92205420101951 6.63498211088229
8.84215992612364 1.40821064538623 11.9942572085021
6.07548936946527 4.65513085533884 8.14159183809830
7.89220083718844 3.99493546827430 10.8518005554194
6.26855941315323 6.73147402378730 13.4434327172379
9.15378734526569 6.37474657042913 5.15677701071377
5.76016747381281 9.12243701154680 1.43885363808088
8.34487570217826 8.80100512437225 3.14629885707750
6.48700580548475 6.93218522595920 6.20437373249937
8.86678446152432 6.68205184214888 12.0738796983737
6.30526972023990 9.53750799082727 8.36118930544298
8.41393989089646 9.03443177548783 10.2180667054007
1.21124950379617 0.506166635729398 2.37889789735213
3.28077633885894 1.95197113989825 3.61836786982266
1.21247731494995 3.24306211184784 0.274949778965746
3.34343432362344 4.49406904031952 4.67818509124451
5.30255623358706 3.88608555561856 2.85273144054713
2.88564784396406 3.98583554464910 2.03701271543041
2.09685129718001 1.11682605915682 6.00664433234873
9.64826301024104 2.27141194408500 5.40164042840170
0.309235932203140 0.348739147109112 7.76293037586543
4.64208515940340 2.53784637957642 10.8249111622075
0.791058448272569 3.05538617887802 7.35125470599309
3.54109309200771 4.72151556503710 11.5145031639698
4.67860674721040 4.55309946121838 8.96468551441367
2.54885458945702 3.27317484239724 9.45774470875259
2.36823386242285 1.86818457647430 12.0881765167728
0.154981316096051 1.00813484538510 13.1488193065482
1.02137555352711 5.75674634263650 1.00284593329757
4.07765293573690 6.94303621906047 3.49852808753406
1.19824705671068 8.37838002746698 0.306654309152956
3.29672793425461 9.43243233829558 4.48018896045730
4.22138255335254 9.11386868550349 1.95755227698577
1.86155467780371 7.93305571287070 2.74824763998997
3.29188597787436 6.81629090300636 5.92500010327965
0.878834305618809 5.80143031056470 5.51651044187711
1.98263730549290 5.45146133279036 7.73298206860821
3.71174211556826 7.19678795286632 10.4206662194810
1.21332688248837 7.94276000573755 7.22518223974374
3.98257856643878 9.88580143674079 11.0417965675928
4.71221987898882 9.02712373565629 8.61477978979923
1.94272524862505 9.24167620657018 9.39043423535117
3.08776062653389 6.72072491819623 13.1396331033939
0.550749392046964 6.53103670150859 12.4869918581175
6.10635640585140 0.689523429854692 1.26714933646850
8.41888709517458 2.34823177834978 3.17002956574924
5.90636900490210 3.17136206189826 0.469255455425652
8.71865397614234 4.87620678033905 4.68383759195927
0.241525150275398 3.63684436659657 2.63345320367642
7.72917920127603 4.44507020278076 1.63967739180111
7.08287061961300 2.04445863714457 5.43386609731292
4.62999317835578 1.37097149927748 5.93231178779020
6.59186359910458 1.09873522397994 7.89665615190365
8.69968031884909 2.57896753877320 10.8280670175818
5.81543371074641 3.47813764949176 7.01438378156288
8.80198615850883 5.14812568441733 11.6238161203422
0.105436840448423 4.54864082148596 9.51083959794932
7.27389941095200 4.47830781506032 9.36301128826978
7.47737622855605 1.67428234032727 12.9047119081893
4.83987219548684 1.08863617701934 13.0263334775684
5.68123746382228 5.71275817571611 0.739870535736266
8.77770300266100 7.37100664757369 3.84573167765087
5.85229142087031 8.15590918928267 0.170174460321191
8.60435188507118 9.98339452108319 4.21706773367115
9.26802496037544 9.22907290628768 1.80800744330523
6.84242370137563 8.56435999800957 2.57329652683173
8.17527175411563 6.95414100109781 6.31158994756036
5.70582080162601 5.84203910844728 5.13378177784583
6.27994662310350 6.25725665773914 7.62869905324355
8.16994134169221 7.54016512742003 10.8255943379505
5.83658191956070 8.47065141784820 5.84579878928797
9.10472493053468 9.94405560318836 11.3473169543716
9.34829087700155 8.84930413645089 8.90429147800864
7.03688028038544 9.62122328218790 9.80190587218481
7.91519776219508 6.78332346716577 13.3815384359629
5.42434584834009 6.36474052024936 12.0604237412657
7.02522331696307 8.69284251449688 7.51097958340705
4.94243581957211 8.69655498597500 6.15699438713168
9.15429583338657 2.28490494331314 0.860267186487482
9.06465981439397 4.04434648251478 5.15772764556159
3.47272410015948 1.20453604476014 9.11017696257893
2.66822572070093 7.45018715165897 10.0715410160634
2.03289510525305 1.15760314268580 2.27136503360677
2.50213915490555 1.12544885138360 0.492352064305770
6.85084173059386 3.64621639409787 11.7873180455918
9.22548025830877 4.58915954469975 8.97495350653087
==================================================
Total energy (eV)
--------------------------------------------------
-775.956812848741
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.583520543768389 0.771014138941489 0.466520622797823
-0.182981812649641 -1.54686612483303 -2.02025612249145
-0.264111827669056 1.37788637170373 0.868074070589566
-0.709175849662014 -0.128771710151009 0.549662939227373
-1.78153292960541 0.762709899674739 0.986424861232459
0.258986059525825 -2.867284126096686E-003 -2.00244152812464
-2.31974986756597 1.21401361928177 -1.43212152921639
-0.534587054235036 -0.687882227515200 -0.165904263909441
1.79738474627581 -1.99217041564801 3.02376846544127
2.14437155929447 -3.17523662792041 -1.96250661060778
-0.970746800575714 0.792392272478350 5.55962898167904
7.994198724282529E-002 0.901078211331496 0.495417483231788
-0.597783989247389 0.487525685547282 1.58799420104385
-0.332304558198200 3.091774745505155E-002 1.56440670187418
1.04345421028624 -1.31611775884192 -0.299534723231147
0.315876245089804 -1.59443647682341 -2.28148476884498
1.06352790487523 -0.299928055266231 1.59463857353261
-1.86219256944584 0.124434922847108 -2.29581731226716
0.218041140231353 8.342133952228181E-002 -2.64714275167659
-0.803004103050856 -1.09642664645092 -2.17701437046192
-2.14605839042332 0.725304126364005 -1.56613860807048
-2.28195448326578 3.09913200283928 0.807052191073305
0.444407849381122 0.947069627395583 1.42288832524490
-0.575765467803674 0.877683068933207 0.567276740529643
-1.10441761094790 -0.785900107273922 1.59800246512485
0.802927092880005 0.243428247604058 -3.39506714445215
0.684842298947076 -0.948535368565931 1.19924449472833
0.976242049800871 -1.32196767833159 -1.19825278027071
-0.107941291319499 8.251986036805364E-002 -1.95801849374014
0.830204196552726 0.111870090368878 -1.51148172627105
-1.64699876736227 -5.424209148944675E-003 1.20053531577758
1.29507651531221 -2.33152009237886 0.535774875928240
1.44893217769796 0.968623895635205 -0.993474846419466
1.02824423704066 1.35287515761222 1.05416352616109
-9.069579534016831E-002 -1.37908341917245 -2.32720846266229
1.68618503127612 0.741377826713413 -1.15923654605106
-0.791255770427987 -0.113930090390148 1.38155080936052
-0.730258950998145 0.485970543248137 7.001763611422584E-003
1.34102165227643 1.192316266626431E-002 -0.183077041155988
0.251833179891434 0.170225515608589 0.268180071575865
-0.415371975945202 1.93288860565036 -0.553162751384185
-0.147964073525534 -0.734769081152898 0.334111675227133
1.24210191548638 0.492496445952001 1.85161105044716
-0.447989197883375 3.361282762206091E-002 -0.832856861679193
0.129279393232065 0.463180770530900 0.804918682922987
-0.465940007304555 0.894734238438315 -0.332978673228655
0.120783703255240 0.262470857681884 6.476401459042806E-002
1.29225697425418 0.628562371070628 1.02088698759202
1.33663797982543 0.380553036773196 -0.721620631199497
-0.114131805411051 0.434257383654985 -0.504656150159865
0.946634833360994 -0.405736617841317 -3.06427298213420
0.645433735517516 -0.350209446482389 -0.834277138071907
-0.797282493251635 -0.583844433828796 0.932533145014455
-0.586721103066362 1.22415575376584 -0.853898687269069
-1.37134421762837 1.43340129063254 2.25930653272315
-2.42782441441238 0.891107888698259 -0.310830704971666
0.165247957038904 -2.12808285469074 2.46116472857396
-4.66486616974911 1.25629417534997 -1.92209850039956
0.303213069749869 -0.925987821537458 -0.554037317829340
-0.496467815269720 0.428052691865054 0.805325328079980
0.182835638525987 1.37422624224856 -0.187421847632849
0.845077085398991 -0.645527792950760 0.460321567227172
-1.54308796373538 0.415928784863702 1.356150973242566E-002
-3.65874761044203 -0.434896092418093 -2.43779932246560
0.945336570628293 1.61612272200823 -1.41612562456806
-0.802643728822226 -0.862293181364263 1.83200854896267
-0.656263401361489 -0.574308194875541 -0.649680136272144
0.271492107445848 -1.02592958857400 1.23640422422395
2.14416410854559 1.39654292406828 -0.444881404894447
0.983107871068456 -0.215969614937057 1.10863711521455
1.74454041806369 -1.07107507538422 -1.37037996158595
2.09315823998816 0.531422009336209 1.45825841944881
-0.753366048134859 -0.193692039750589 2.128302395374084E-002
0.969204686438235 -0.794867860521536 -0.383395669775591
0.781313087771894 1.37208133798539 1.19377293450848
-0.364383610142420 -1.45948391415270 -0.843649300035710
0.561893845104728 -1.35808720647288 -1.74620451302633
0.139446352276964 -0.600725224118565 -0.947473851612128
0.147129144481676 -1.19023022277196 -6.085302138089058E-002
0.677648308003976 0.477724121217381 1.46869483472224
0.441869121202831 -4.172785871490434E-002 3.835735299978641E-002
0.327613270357588 0.168070233460354 0.335182081323488
-9.702075529591342E-002 0.659653401254059 -1.12233551405079
-0.435136793389583 0.524392853835416 1.24309720028041
0.457127646947880 -0.460917176371006 0.597685301555356
-0.633118996538542 0.509381443256833 2.572630064835781E-002
-0.902569991431342 0.373703176797837 -0.324917140426179
0.234618970098122 1.27791063704923 1.19203045928580
-1.26510921690279 -2.73430530105959 2.13347898029494
0.877577059696328 -5.865855161969307E-002 1.05247098525332
0.854731552480397 -1.46356014792491 -0.194731957667811
1.757015491870906E-002 -1.77378845705292 -0.987064160855305
0.855043943787741 0.320132380876130 -0.136631368433078
-1.88736997027872 0.946228635849371 0.207522249285534
-0.457113714891599 0.145731920457184 -0.151531895613638
2.53937875955980 0.675156722555206 1.17887966889308
0.846817779864144 -0.697814873047781 1.073499223761409E-002
-0.244469160464001 -0.352138875321736 -0.120919411802186
-0.484394368534137 1.58090210892474 1.18358550728966
-0.279685050913625 1.50797155283747 -0.731967719657181
-0.222161546918715 0.648040596178191 -0.643405951700253
3.79010638350362 -0.977628461122703 1.33701859810463
-1.97366287280914 -2.18937013501613 0.373219064984193
-0.268648939938224 -0.203925637418292 -0.181353678008277
-0.831944292939110 0.484998631106397 -3.588661690364443E-003
1.31853764290519 1.08492508846878 0.178963523687354
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-41.3260224839275 -47.0105988106291 -6.55667743547750
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-19.0684419048849 18.9466014143384 11.8333638209958
**************************************************
Configuration num. 219
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.117725975383485
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.95884093968401 0.513920031735780 -0.241737039034981
-1.616370060721465E-012 9.96556196754433 -7.788546158982755E-002
-7.606301129598421E-014 1.650222371164196E-013 13.8926508629704
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.49910712892228 1.83608153897540 13.4755885432001
3.38340641698957 0.962509404007809 5.04964308131401
1.29105163535705 4.29549721356408 1.60313834851307
3.75356845995600 3.55473196290492 3.36720436151935
0.764780014193920 1.64781485290392 6.81469447319625
3.83440803980781 1.41870703848429 11.8034876251487
1.44550714196926 4.12791664160238 8.55390013461146
3.92711186694028 3.85743763412880 10.2358302884422
1.44486634310281 6.79403364359301 13.7498723991016
4.14213341278285 6.06442889733923 4.72081057728092
0.902808665060804 9.00696058340374 1.80478121768741
3.32087327033483 8.41472265300328 3.16670765160337
1.92369870209582 6.55618908602077 6.68806161378079
3.86950361539283 6.34055939936468 11.8214079125180
0.814394928459901 8.95019456213798 8.33281389858088
3.61816800803096 9.74281767425367 9.39049046505967
6.15534612623655 1.67845666267213 -6.086506581677120E-002
8.37685166279528 1.54401756877847 4.55648637089711
6.03614081401260 4.33529895416086 1.45875812356120
8.88455389375799 3.27022324570051 1.98570841842327
6.01837146796288 1.99781115670978 6.49223088262936
8.74886013202306 1.43793655112220 11.9429206686717
6.11471669408851 4.61485488587456 8.21649940052811
7.77926067507103 3.96072276804027 10.6909612146803
6.23964008019941 6.71573581240063 13.5661560301130
9.13336776945189 6.42387720923618 5.02204808355422
5.85740149274664 9.10849147554990 1.44662956333258
8.35832236620289 8.72069658443909 3.16308064815154
6.42515203526554 6.93476958090860 6.34486510061343
8.80258376051452 6.66285330675718 11.9574502056439
6.25133572015113 9.57524038111522 8.31450359648808
8.38271004294571 8.99254299196899 10.0863044164651
1.11756369970567 0.602890555068699 2.36219150920054
3.41276257113825 1.99350224518638 3.78524634769390
1.25176032406152 3.27445836459443 0.319421048937085
3.44485649245330 4.55044334036917 4.61508595537403
5.27249228481818 3.97833064949099 2.86478890344044
2.79528126051205 4.02320538188957 2.21240867447007
2.05267814535608 1.09947468647926 5.94267646772608
9.57055783017338 2.11375910059903 5.44069093385617
0.362168501721705 0.407938791074926 7.82581946395713
4.53246312940651 2.47941878200733 10.7609258490449
0.904765856761294 3.12909974955855 7.34636261923006
3.59334166370061 4.77174340739435 11.5454059295597
4.82715608248336 4.42547596483867 9.08067322986483
2.52415096214542 3.29686231235240 9.49695358315690
2.30323701596857 1.89954921753047 12.0939337156488
0.108733347697476 1.02237837458299 13.2035747617105
1.08011556326651 5.80428414828061 1.09595995710165
4.01521951733905 6.93485048880816 3.36071338939154
1.42468518642516 8.45221718667907 0.264634270897353
3.33069631418528 9.46042997324674 4.39492117181313
4.34565596534554 9.03248079566162 2.05563637784595
1.77858470740133 8.15775517803259 2.81092620075183
3.30185549370821 7.01381485640264 6.05441174770962
0.747336601005702 5.97624365653895 5.67277793924336
2.14997051090094 5.40341748144220 7.80881098521291
3.58511501730415 7.23108552266973 10.4183643929704
1.08273022765643 7.85032886423756 7.26670696192877
3.91720679528520 9.96333599555209 11.0352263297610
4.72623976752836 8.94615627320227 8.66374638771046
2.05470950579784 9.11121711373159 9.35247214070435
2.99407523510223 6.71521273127525 13.0740932654172
0.417974375238321 6.36310743776588 12.4726600451204
6.28133151531881 0.765038336893598 1.36660707190686
8.37397103384604 2.41109416949930 3.19941485531243
5.77202958083333 3.17243067349320 0.297337397703790
8.60706666989772 4.88153943492941 4.74102349698806
0.219277418830483 3.69148991647099 2.65560684144815
7.65658824054137 4.32542584159545 1.88782910472954
7.02267371009675 2.04081709327139 5.34068635867081
4.63646541703287 1.31286531065725 5.99414522355239
6.46952913145900 1.18765221474865 7.83017892359886
8.73529526340852 2.52979560327245 10.7861753180194
6.02410686212788 3.56476735113818 6.97076282653197
8.69717421979138 5.05836195222345 11.3962142663652
0.220384217449056 4.53393705611344 9.42756871873236
7.47644813226237 4.35632399949401 9.17283825266240
7.49518353068460 1.52957980471305 12.9404278341167
4.81140675798265 1.17389887199261 13.0332105456813
5.66856076897765 5.74032789285278 0.799150684114455
8.78291663357604 7.34201008607040 3.79020688561757
5.93966412078718 8.31367301767935 5.562313995658236E-002
8.41365542451214 9.86518872589945 4.28608561692578
9.27511458026667 9.26728615998670 1.95840951802262
6.83862212541064 8.38803169214433 2.62301010037137
8.06072061476520 7.02199071211652 6.25797949902671
5.75242401051942 5.88018340941999 5.28770896618379
5.97235727835000 6.21314930121890 7.74967858009101
8.30860140844689 7.54729379176297 10.7153219045625
5.64560824461902 8.39536765793651 5.89133013828293
9.06371719613102 9.88942625949167 11.2357397469120
9.50404885968475 8.79949885043131 8.91064408522216
6.77634329496188 9.50877644643730 9.87074578290040
7.84137761063529 6.69904196121329 13.2350047087991
5.42581301365341 6.37930314450390 12.1617739784957
7.18318194625532 8.75930224055080 7.59523959102618
4.78362120356527 8.25617710903437 6.22374995325736
8.87721090661163 2.57448770637355 0.740341628378040
9.27862904039378 4.17214898520548 4.65160890041369
3.46973781104636 1.11070319010161 8.69088255177543
2.61526202426427 7.53583409573226 10.3731550121495
2.04162473027286 1.09771305753959 2.43757122289953
2.30158537760835 0.951770245006243 0.379867633261289
6.56400597739894 3.90344370907423 11.5114754384759
9.27291051880532 5.29334897971584 8.94425500205826
==================================================
Total energy (eV)
--------------------------------------------------
-777.460623823757
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.01705112826171 -0.638214978981171 0.745968666634605
-0.467018561251996 1.16330779336506 1.12960974398806
1.29800210116263 -2.34063956358053 -0.599692615400518
0.928072877308342 -0.248424019082737 0.484468116029178
0.266534149724521 -2.45984445182879 -1.29650592708018
0.359215623347367 0.899450164188536 -0.474822687769831
1.45259393241305 -1.04506907330779 -0.866767837805018
-2.54822649946877 -1.14274722042461 0.249175924722265
0.780994128798812 1.57400873496463 -2.43076690092255
1.40923869946845 -0.306950998894574 2.79577861972635
-1.45320471866859 0.903754092488108 -1.44166013259065
1.95388152623434 8.498299670347365E-002 -0.341665451506155
-3.21372872516839 -0.242494829342139 0.978473079511303
-0.218476531345264 0.299994571344089 -2.35502923803442
-1.54762900955496 0.421923488729599 2.04263927340877
-3.60761882761025 2.34863051780693 2.12507237563100
-0.874800296735591 -2.19097842353308 0.270651576169985
-0.997656402761790 -0.127107321844424 7.123760486926330E-002
2.54732832281027 -2.05611237286644 0.951452417513287
-0.780569440627210 1.37936491719548 6.816883176649548E-002
-1.42135905251752 0.663136696788445 2.34784846179645
2.46838249641074 -1.95567550231387 0.981634548663951
1.31503241849066 0.741583997918004 -1.14388133592585
1.25758713356672 -1.30442285652114 1.63542996974828
-0.173740522121196 2.09491493549382 -1.87142322499055
-1.16508960620322 -1.14856069110290 2.24631337433936
0.561604616391401 0.831516726853033 1.95611130279136
-1.43138473431513 0.441991512145696 -0.865353170517253
0.259937157142618 7.211128897714747E-002 -0.635215074389599
5.787387729947217E-002 -3.05620711534591 -2.06394525876478
-0.371865378616960 0.921754510386970 0.730038702699463
-0.166727819492110 1.03182321214013 -0.171901890131735
1.85717965155682 1.38535955780779 -0.147407489738221
0.318300299654426 1.16016927274552 -0.965026730095083
-0.144116126529522 0.426224666012793 -0.576869582344930
0.550020485032425 1.50174435627049 1.02921914465148
-0.748824869687672 -0.536005214741134 -0.287099552164138
-1.60003905618293 0.747807470721226 -1.56518311092741
-1.342003793614000E-002 0.608895037528066 0.631774946562015
0.264438389158429 0.486671125815869 0.210039860110965
0.178464536572558 1.45295591519476 -0.194693871311720
0.680078546789740 -0.747463601864538 0.836862139479667
0.336591943226212 0.339903890131134 0.567981451183392
-0.216613408320938 -0.721297651562816 -1.12171495026417
-0.693202026429595 0.540626326156527 0.858179584428464
-0.296364441176800 1.67811146712950 -0.535434435560957
1.00482087905635 0.567734016472211 -0.894148219231880
-0.617072798549351 0.821588405181305 -0.487157388929574
0.289832324110049 0.678707299361694 0.113696146336161
-0.439878394622054 -0.259415014671370 1.10506882974191
-1.52207171507181 -1.21093940699344 1.47291236268409
0.366955854636605 -1.33971535656065 -0.111324157363143
-0.760015859167893 0.327088347427325 -0.392929616107254
1.08141785808109 -1.47713690383551 0.958710523770629
1.87320953602045 -1.51455504856199 -2.91971734624568
0.212337984124171 -0.114581192225330 -0.385418215502622
0.310958939531070 3.895466719016577E-002 0.155135476490659
-1.45937455994510 -0.540419887221407 1.43067113380058
1.65770712353803 -1.55782452536572 -1.92633826819156
-0.715936417595901 -1.62522099473726 -2.69253900222496
2.75703302761372 -0.864055138426735 -2.79158960531630
1.37409956293690 0.106347578706036 0.235883581061223
-2.67979391306242 0.429352193101776 2.48192893943912
1.22322176114939 1.09248810345831 1.91754515723284
-0.312016873128528 -0.646792939910172 -1.41509687813023
0.148595298278014 -2.09886314047723 1.23962931463014
0.175037394315749 2.19857084566875 1.25692521306608
0.768963180991289 0.642753500096611 0.364302522962693
4.755441704542780E-002 0.247489358307704 -6.964082418035310E-002
-2.20162386054836 1.26777533300736 -1.36074648606189
2.42375356028766 -1.16663770672482 -3.00785244870687
5.320140804515060E-002 0.213705081997574 0.176720933958805
-0.542015677384690 -1.92473558199823 0.739034021953838
-1.51085878399064 1.81189788408943 -0.927645446071220
-0.310351107959124 0.512448521055008 0.592499730532341
0.477342955255756 2.02853928548831 1.12270476621163
-1.16942991128779 0.779051451838482 1.13491609862229
-1.09400576547300 0.408668288151868 -2.24411593165470
-0.999903627655654 -7.874355870972727E-002 0.240717863108051
1.07567198759775 0.145571594310687 1.65783356019669
-0.216927824789952 0.323017899018168 0.545717605624239
0.905289304027594 -0.397271609613386 -0.824235612032442
0.140391270623983 -1.16846279822066 -0.377040604374818
-0.206629542437852 1.88066193813643 0.970270821527747
1.30327963639679 -0.216967920149504 -1.58277024321274
-0.408198522155054 1.20848420586605 -1.23269167109850
0.555295484458431 -0.617388300285525 -1.10445092407795
-2.53597422014691 0.109324060672632 -1.92198645334515
0.985472741126288 -0.519193037715734 0.484859350704047
-0.685475863769613 -1.69204004587823 0.704910768950998
3.10382222811308 -0.654034793045764 0.295539376282844
-0.647115222809504 1.94199037687795 0.812054088800180
-0.670097961033154 0.889849865540967 -0.172939194856015
2.66474805900679 1.172948481548340E-002 -0.174760666770984
-0.631535659993760 1.733951996601742E-002 1.25018434597909
1.88366994290027 0.789682976992420 1.07291229149015
0.348278760432098 -0.481465475703612 -0.290830945052772
-2.73471946819460 4.147169559327660E-002 0.649508539977391
0.531349310288925 -0.452143591619980 -0.453080677077177
-0.230947357311343 0.363518176559041 0.180036161521060
0.114374794028890 -0.813585837893798 0.666470516552423
1.42855405312049 -0.377940245985307 -9.915085344338193E-002
-2.33224823298834 -1.50425859982354 -0.308304932234964
0.526330008718263 -4.359007350148551E-002 0.487741425716624
-0.211767012880634 -0.412468216272244 -0.163541143241619
8.599310898695602E-002 -4.783041201623627E-002 -0.180455834550550
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-32.2472324552123 -29.4268009295590 2.81991472049205
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-17.0495777024633 0.827522682028289 1.61884409411852
**************************************************
Configuration num. 220
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.116040534464826
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.94398140971055 0.490958007761948 -0.256643776745023
-1.609877005905793E-012 9.95521864681519 -7.726721365030656E-002
-7.650269891972923E-014 1.605999489509961E-013 13.8935557849309
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.42660232456921 1.90548211076493 13.5240934229824
3.32432612931908 1.00699804535363 5.07030498224319
1.33358289463667 4.31125942797751 1.58629157237476
3.72293514490667 3.54944237040794 3.30263353587267
0.729360036637917 1.60322081454047 6.79305679744185
3.83057197411341 1.46880510589056 11.7208389078723
1.45235353204628 4.13150566327868 8.54879105225234
3.85698062105271 3.77398388205442 10.2587037547438
1.40968849564510 6.85892400763136 13.6553037847930
4.19780912802094 6.10634206969183 4.83536468852379
0.825417402762216 8.92121850291047 1.79417551907037
3.36354243563485 8.34276395898828 3.16319911910953
1.89325100992516 6.52478502597625 6.64810282169498
3.90940825341005 6.38936610064910 11.7547544959180
0.827770871799753 9.00899163197145 8.30157134598619
3.61462021268087 9.75867428965020 9.31750348234272
6.07140057769731 1.69795497051314 -3.571146520403750E-002
8.24692932740214 1.57720358493857 4.52504252126653
6.02688474913758 4.30175185530960 1.45663723301431
8.84710603526238 3.28707297668061 2.03950868999954
5.92696518361092 2.00410590311157 6.46382594700068
8.71560111897075 1.41431748871588 11.9188643284612
6.17604569300436 4.60057512518383 8.19687817704023
7.78484669136999 3.90141199276911 10.6599814291172
6.20932155226197 6.87474926457640 13.6542462236547
9.06299488266010 6.40365870076792 5.10251234430348
5.90850881732081 9.15481719545772 1.50917291540212
8.28543057339358 8.69561814018634 3.10313652762300
6.31241270185668 6.83245382011906 6.33976940417290
8.77215288668178 6.51654717823714 11.9059972429655
6.23726484531412 9.53195423780804 8.37162632612158
8.38533706796395 8.91912475487819 10.0205157173671
0.980525394162349 0.573613034521746 2.29401842355058
3.33586452187293 2.04373690395320 3.73301361642673
1.23545506678789 3.36492684715517 0.189831427584168
3.55171381737389 4.65235316049635 4.61716806274882
5.14619891442855 3.81975200130415 2.72388288029741
2.75594064301399 4.05367341653189 2.17824168436634
2.13038484507631 1.11660894899604 6.05758583267510
9.49384957564741 2.02843346608953 5.42796284566348
0.323129056031847 0.466680880138562 7.92219421004746
4.64528904968591 2.36061123752206 10.7340570496102
0.991293983019466 3.07891168822762 7.39012729976172
3.64503868551285 4.73748470260588 11.5430552140295
4.89145657314230 4.47123340504934 9.21528227487336
2.52131442097377 3.39651923476381 9.47241549287234
2.41360228924031 1.98541268339738 12.1405594261877
9.93744598063481 1.69963692172941 12.9615058821202
1.20585155165907 5.85839575934418 1.13788724326874
3.88745518264957 6.81130171239229 3.41615652366839
1.31430157457358 8.34571565929644 0.355417511423470
3.43680383255420 9.50137574527073 4.36716554875375
4.42458885453163 9.01639992481893 2.08140420512269
1.78969953646314 8.11494295494076 2.95819129542038
3.35577334709472 6.99038705118137 5.95164845693963
0.686456678577207 5.97670632300467 5.66512762944174
2.31498127325217 5.37623872813584 7.83035158922015
3.65160729663750 7.06839236000480 10.3898427488758
1.19280460375389 7.83095517214731 7.25794925694979
3.76273433929701 9.82635137709748 10.9201846473350
4.72827683704105 8.89001807380951 8.46353327206205
2.18467632837468 9.05665541741282 9.28220932683347
2.93546195951709 6.65934473421217 13.1639152258466
0.365159846472654 6.35942627482313 12.5461552807899
6.33707144853199 0.762804792162507 1.27293915002799
8.42248540052820 2.22582112136851 3.13426590341988
5.69638060502241 3.28022897011470 0.203545349640960
8.62591845284776 4.90213826383331 4.79128923139140
0.245029757338999 3.71782772849133 2.64976786482110
7.57259522560232 4.28783197792388 1.87648714055408
6.90425561575843 1.97072683645899 5.23630180700183
4.58736214210295 1.27706221261504 6.05462384492533
6.41451778433768 1.10134033697321 7.76833581027483
8.63740391173988 2.53401736670065 10.7724566653614
6.15101401974897 3.53021457796084 6.96141764859947
8.66093420083566 5.01064728244249 11.4628960683501
0.226354561355626 4.62613917487843 9.63560388816096
7.54212799640027 4.31940181785852 9.00544762385382
7.40404848516062 1.36204755131636 12.9401291055911
4.73564424280604 1.30166686340367 13.0992396870404
5.67800917627165 5.73867004794798 0.898615085106012
8.87439436470252 7.29091760721310 3.71533419314028
6.00865937565625 8.40873632285776 8.317519121076615E-002
8.38126635327154 9.95675218992366 4.11856354575354
9.29024646658847 9.05800725696457 1.89256044658162
6.92172156128025 8.31165228953667 2.44405075204899
7.88834716635719 7.02071450168217 6.08394431619344
5.81037152103884 5.83566627872004 5.09784077681081
5.96442793817123 6.23025259229439 7.77326075899015
8.20880206475987 7.54139387138256 10.8097203330156
5.67705322526549 8.28518577217464 5.96996529458235
8.96720149287234 9.90126985305196 11.2761517328707
9.47861740405008 8.90891967178080 8.85080383504735
6.85476714436526 9.41082985907460 9.85532968053612
7.78311195215077 6.65946116328098 13.2505761408922
5.46795017480053 6.52849974242811 12.2277885312769
6.98036892689054 8.74106305987575 7.47466953930072
4.74938344395418 8.55188568174781 5.98310505432446
9.19391671555048 2.41472355059905 0.937437715976753
9.32854651711286 4.31381973284578 4.36824251793205
3.49157524592279 1.19447139971657 8.85851522408978
2.73411221341925 7.59464536272511 10.3742765692607
1.72269055887363 1.08218747948406 2.10015305750368
2.16453217983401 0.987767923145988 0.575230689820317
6.39971942062621 3.86985222995027 11.2278703061537
9.40124524950487 5.24677173239865 8.81115902793134
==================================================
Total energy (eV)
--------------------------------------------------
-776.825852343358
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.21993406653158 -1.70963630709415 -1.22500692298593
1.63891429981066 0.638362941949817 -2.13756387595427
-1.26169556882832 -9.757514899573350E-003 -2.30011753739928
-0.850812641544024 1.73478763294539 2.98799333364487
0.110214992762233 -0.755825491209872 -0.997686066030684
1.63953263929396 -5.10208595554348 2.31206191676178
-0.290516505127580 1.29032790950806 0.470302809303811
2.21260113489543 0.588509491554408 0.201214836527513
0.783236009258089 -2.34780477877200 1.79099289285592
0.264088916655847 -1.18565106371033 -1.09820779665477
1.79831832887831 0.247788325140303 2.05068658087557
1.12300967652065 0.712030936890533 0.409072255485326
0.527161596016537 -1.03104521549984 0.525611580536943
0.113589630102408 -3.21299087292376 4.61175316463219
0.939978819313652 -2.44934757981680 1.94483796792382
0.315429329633073 0.789818052770523 -0.170656703657166
1.01685817126152 9.474689371388492E-002 -1.28097872567112
0.994055574053980 -1.62271032315837 0.680937494561148
7.351150555842818E-002 -0.849657086785321 -0.642506298799462
0.125673872221640 0.556208688299429 -0.976057370868835
1.28632454075541 -0.298047922724512 2.52570159801717
-0.632831281257727 -0.762668305569131 2.54181825025000
-2.03937903242182 0.536688374057283 0.731299933238187
-0.982964329745187 1.24576491734828 -0.772894429550740
0.743299218912930 -2.85647740417628 -1.21539415054164
-1.70374122315931 1.82758317427391 -2.25228327716861
-9.097628699540578E-002 0.748989735992844 -0.833187613316352
3.23668200321265 -1.11012760486714 1.55577472767293
0.617456781016606 0.311722265454051 -2.04765583363129
-1.36417550870941 1.05041159761556 2.18553845394666
-0.380787904339866 1.15838709453772 -1.47187102336629
1.14066892116267 1.19246300175347 3.44527855463610
-2.61200132612168 -2.48481016840409 0.531392294024750
2.227796796470075E-002 -0.696010389791044 1.38270886178556
-0.228016228687622 2.02316113002057 1.29362914558606
-0.507232198170867 -2.59531869813364 -0.455968069620350
2.06803164867658 -0.187339860883046 -0.236799217703365
0.259034653038903 -8.684150189991540E-003 -0.471831582149117
-2.85939093125072 0.511705184790746 1.51245065146430
1.12016449995225 0.662086561775778 1.17066394163820
0.327594571386573 2.11347236153303 -1.14235730034587
-0.123128280437485 2.52620473136931 -1.83725266722442
-0.664733394155099 -2.155131679381261E-002 9.155670250846866E-002
-2.831621665549305E-002 0.328226849669745 -0.276176202640905
0.496890415972564 -0.312669889236341 -0.582937876507371
-0.165056879065540 -0.784174823466120 0.350654993919365
-2.56797500667187 0.495855340920352 0.930765168054105
0.684311046259472 0.256204347038322 -0.676425890005249
-0.293325274949312 0.462261495128977 -0.958167718423333
0.638262632496188 1.55878219130461 -3.078196759141759E-002
-0.625971901887547 1.36649072858130 -9.886189156405294E-002
0.273219422107496 -1.34067844261192 -3.410305351593523E-002
-1.68456129702728 -0.161308698731855 0.390203931083641
-0.713111032831023 0.974025840048004 -1.80073774761988
-1.41892468917071 -1.10916431277779 0.585936612164727
1.85465188049733 -7.317798627172636E-002 1.14008262523747
-1.61952026571967 0.608524918701315 -1.08832094996471
-3.44657913419721 2.87351915758809 -1.94782192180258
-3.760662133171155E-002 0.997472068002905 -0.151271288796649
0.867201536765912 2.53949126732591 1.83276700171714
-0.406790280833621 1.20605116207370 0.353854996539417
-3.15528087874379 -0.844957840441150 -1.33755478318761
1.09135750311120 0.332592556402876 -2.26120198585667
-6.081458027275463E-002 0.504163958456729 -0.307347182642864
-0.570235130312911 -0.423287890172785 1.11780350385235
-4.947395845102358E-002 1.10254670569982 -0.864595736738976
1.26618831589588 -0.304060203575779 0.938484198587263
0.929145324904685 -2.38325337097742 -0.360284243157670
-0.671760614499240 4.266290606467505E-002 0.198478177310405
0.841743949060784 -1.388727545838781E-002 -0.130383496694206
-0.188003623183447 -0.260909833079960 -1.00953686102382
-1.09806144818543 0.345981160811457 -0.598977602001197
-0.288637047975390 -0.670110438010204 0.656987265995101
-0.208601767192371 3.207774954714260E-003 -0.790025324379767
-1.07826351992978 1.06638272365713 0.429164284290484
-0.295430994362686 -1.46955054632114 -0.648861093044311
2.14552830511079 -0.486947816083608 -2.18978281294803
1.08569775682010 -0.126159520146293 1.50362343083795
-0.132524759258182 0.940910652181452 -0.572992650837091
-1.55919533589961 -1.24994753888999 -1.23825628454823
5.694380468636696E-002 2.95064709810046 -1.07456142075445
-0.103662546181854 0.649771467848878 0.624573318104102
-0.672557265354539 0.623211709688651 4.454669743490228E-002
-0.747200906584306 -0.975432033770433 0.711543976218766
-1.10382394698223 -3.702659951092557E-002 -0.914595340180903
-2.06914043907560 0.422919979480205 9.625194817503444E-003
1.76291156709829 -0.292049449769845 0.733950637216250
-1.22871946230501 0.841477656168168 0.893739440109884
0.577060787755788 -1.98140008533798 0.673439701657081
0.250039371881280 -1.04286273354905 -0.908097680543898
0.131454853729914 0.542900698410021 -0.648507910594882
3.164536005144345E-002 -0.807527835432046 -1.71779307769583
-0.202339127537990 -0.245888675160096 -7.904344163221290E-002
0.161199685861871 0.761716293130120 -0.415509530455328
0.823848586158126 -6.821427487928730E-002 -6.014878013152281E-002
-0.875707377508670 0.342730115117647 7.287597665064882E-002
1.22715921593657 -0.656103771269947 -9.365063065089009E-002
-0.320783176346160 -0.208106874929105 0.173307238349565
-0.383667336285468 0.378614411981530 -0.462438217184124
-0.952288250984442 1.09942101151228 0.767549593649014
0.107800553955431 -0.485701940126388 -0.253125579619891
2.34087444239743 -1.11376971030146 -0.467476065429879
2.47761190311286 1.38322108690865 -0.513270748794339
0.118462230756218 0.669792501044027 -0.982559301286423
0.757258307656738 -0.190688310412099 -1.549298112986531E-002
-1.12293631820762 0.204691937711492 6.519762108667382E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
10.0764815495167 -16.6860069113339 -4.71294752914493
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.61519424795623 -2.03940538967612 24.9743901636186
**************************************************
Configuration num. 221
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.116040534464826
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.93502770231033 0.474896731869732 -0.258786288586961
-1.598162412766054E-012 9.94194090316009 -7.187248601427547E-002
-7.596731264862380E-014 1.614052740042971E-013 13.8997043417932
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.40207166462680 1.87523578411161 13.5608203000566
3.31784517362969 1.04286285780372 5.04052174565548
1.31218618134366 4.27841570420322 1.45934847991306
3.71269684776252 3.60992914816833 3.33897444624322
0.667606042074285 1.57788443741381 6.77205374741430
3.71934434597754 1.29686149163717 11.7127977588215
1.47956482283160 4.20334591642386 8.46263245368292
3.84333123714832 3.75759166002268 10.3109155339885
1.42798252480970 6.75226378587563 13.6051051736488
4.15338782649860 6.03812474276669 4.84063973574198
0.770132544184150 8.81812990334091 1.91257830370511
3.39126032750708 8.44633259178706 3.32217043887536
1.83892943048747 6.56216455449404 6.64173109221488
3.85452724399138 6.32288602710273 11.8740483093083
0.692785608719417 8.95531647020911 8.37586257334568
3.56684833879910 9.76319245218056 9.28728291700923
6.06038171095503 1.71147151935015 -0.138880798703245
8.30555588656864 1.49275382162712 4.46075330341324
6.03586669014080 4.31551544601499 1.30321960698365
8.85848075352252 3.27867648304437 1.90864058218737
6.01683370770677 1.97626506966849 6.53864215694389
8.60836080592479 1.32246781958927 11.9411376113768
6.09651986729081 4.62095597500934 8.22662967891763
7.71991249672736 3.93778089930630 10.6274504111809
6.25402441890450 6.94713299324643 13.6746153937794
8.93611706109028 6.44171728881910 5.02760692439386
5.86085237442896 9.26362627805980 1.56064519590681
8.39980844144143 8.64056296146623 3.07210477726711
6.28241422374126 6.69643193164415 6.22370934095032
8.67981715676709 6.44149290711406 11.9754174782259
6.29566709040380 9.49667767262924 8.25977201798163
8.40033454151713 8.86620039793963 10.2061463910247
0.983636174148367 0.513881667715111 2.24943264644503
3.18816924282884 2.01825647503549 3.74709576248429
1.22849675836679 3.52421829547613 5.885298643852267E-002
3.53542786754447 4.52612588498362 4.61081290318699
5.17341761479084 3.78767695327900 2.59686531136248
2.81561937764511 4.09122961387933 2.07391231409765
2.16593052027650 1.13680726099157 6.11983313171423
9.38325796182683 2.06689972946564 5.51749607493355
0.303901809393960 0.533574514358220 7.96541804938386
4.54962794032991 2.36217052862498 10.7841252330446
1.05833901274899 3.04106517698179 7.39077567239516
3.63767216976916 4.75344941648647 11.4884446929230
4.86970057948681 4.45666133324521 9.26030122755370
2.45107989150933 3.39367575840746 9.53154440953230
2.25232964408136 2.02792221807375 12.0997042649892
9.91369141982649 1.67558628524225 12.7899029820255
1.18703413558111 5.83778884112758 0.960361684868679
3.94759750012770 6.93941127054413 3.44898460166234
1.17249926773621 8.32471992542503 0.413508580079213
3.42295184857584 9.41224978509733 4.57138290397040
4.28542575680850 9.01447100065388 2.08545062158874
1.84105404345175 8.17031895279679 2.90556654738502
3.31860342981510 6.87615896970453 5.97866560558319
0.701279417938997 5.94022068807678 5.60461048331960
2.32125745482740 5.46295726321247 7.76525973621070
3.55793523584170 7.02929112485424 10.3094730151358
1.16099598145882 7.91116489940494 7.25244042326072
3.87173366156788 9.78324175416693 10.9287601228807
4.72068726364506 8.98714423118781 8.35474267882446
2.02262604898505 8.98836134542534 9.28972131619244
2.94167030471385 6.66680271639830 13.1259645085140
0.299590617606103 6.38299156996263 12.4811750487647
6.24147140475836 0.911762816200432 1.24213769622084
8.45842530568981 2.26323536371516 3.09332600373253
5.78308835452139 3.29427788438875 0.184850053458931
8.66037023244020 4.85560115199183 4.82572063252716
0.200920663350513 3.81105462294166 2.63242738075882
7.62096771451204 4.31158531903003 1.84625568393014
6.84568204783365 1.88885561968048 5.08791126461180
4.63891645013539 1.44256446395217 5.90677998180942
6.29981540285070 1.07512946740948 7.85196553133217
8.61114911390876 2.59234401788827 10.7949228414952
6.07019895109655 3.49727328087401 7.08320483836057
8.68528815869192 4.90595969576380 11.4695579957816
0.222509641829995 4.63801928768202 9.37081115501160
7.64589659993395 4.35120300975716 9.00162572309457
7.25169828029068 1.38538486852900 12.8292945226591
4.60136801001066 1.32788135148981 13.0915616292342
5.66606525980657 6.00055455448900 0.937213223677416
8.84637599116771 7.28250130923745 3.75963571946910
5.98179824903902 8.49432905567855 0.117587990302574
8.40704301808524 9.85437623304964 4.09160755934420
9.17074940993118 8.85301133084251 1.65284382701960
6.89668978537126 8.30522292903508 2.43765179219874
7.86369518213413 7.05283151613955 6.00273947416284
5.76299544975649 5.82204600811678 4.97087194768893
5.94415576734982 6.14096499370503 7.71021014763905
8.07538540157875 7.36895160363059 10.7935499500951
5.58910780257973 8.21242195584465 6.04552784618116
9.06925206640987 9.93497799865549 11.2340553709207
9.35175520055959 8.83492488079986 8.94425221564069
6.91565756232783 9.46084352779547 9.78865386312610
7.81276652938033 6.71201569268314 13.3374332798912
5.37819693689151 6.75863660484489 12.2774322536665
7.26720328813435 8.64735094444363 7.50021735946348
4.65369310953084 8.40439602512670 5.78211839951509
8.96296450872110 2.59842065001001 0.634158850190039
9.19542508373586 4.56457961592477 4.16932417952200
3.36723333578842 1.15561080667707 8.79646658832143
2.87993822330450 7.71184675341870 10.0413678370760
1.85112026288971 1.11777544242216 2.27425617046513
2.34853059129903 1.05955637675165 0.478217158199191
6.39359315886922 3.75842963502233 11.2252321551116
9.20815525655795 4.88247527783784 8.89783814167952
==================================================
Total energy (eV)
--------------------------------------------------
-776.370873143573
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-5.171292655081525E-002 0.702198159318911 -2.93873489980177
1.36188303289336 0.618703670553855 1.33149003646238
0.605615383385639 1.67116887435740 1.17774564497737
0.306154796531434 -1.85874441499325 -2.50969304266328
3.11986018763240 0.829617292873514 1.06667594700560
0.380838387815254 1.48052484297817 1.83605103555043
0.349143086682468 -1.06513972306484 0.724129427124728
-2.281716749543719E-002 -1.09003765430895 -2.29640477378170
-1.83894564624363 3.24776020846231 0.825420391570074
-1.25072184640456 0.163875918167100 -2.56096055894742
2.38574141009124 1.27875671744339 -2.56106166218267
-0.266569037514860 -1.45473147087374 -2.55507720693881
-0.959157248675298 -0.687804158573939 0.154623618826252
0.890728449068073 1.26580745499666 -4.02568743379234
-0.314768772903627 0.262838347083829 0.631707825264151
-0.832209265177890 -1.24706912896969 -0.318664010551316
-3.94210718203137 0.226722730596562 -3.997716357746783E-002
-1.16273380288869 1.11730998670815 0.947872371310440
1.03719783762605 4.13732109840760 3.75243712925222
-0.356646694487227 0.746848229128714 0.850171498666629
-3.464683975698332E-002 -0.142141068589770 -1.71494200721199
0.334248675299332 4.62133186783620 -0.612918886970002
0.805788940848210 -1.08544631877008 2.27683298446432
0.360693143590073 -1.10197380237608 -0.264499912578436
-1.26547021132973 0.375651179129060 -1.36878383588087
3.64607399218075 -2.93697677375201 1.83671552733219
-0.698162611337732 -1.15870340864691 -0.931894116201340
-2.49302971428137 -1.25146067080824 -1.79654745934665
0.544149292082791 3.30617455800814 0.114366776394895
0.661362080974751 0.202228423910508 0.128622797147220
0.423235158656543 -2.15728890783437 0.559154372490929
-2.07653138420310 -0.248997079221252 0.399450317841843
0.976615435250966 1.59836592253112 4.499562899879993E-002
0.641104277307589 1.57150894181168 -0.925295800952028
-0.456513192992708 -2.97735442681517 -0.624928068825035
-7.211101829974220E-002 1.08215634491430 1.53416650085460
-0.289825372652089 -0.129996992055784 1.04133243547500
-1.24775254584489 -0.229100088218949 0.181403394721752
-2.89856426342216 7.173707525144600E-002 0.516648130273105
-4.404227867233523E-002 -0.256910499297426 -0.702614085077753
0.124553650447621 -0.959440806188684 -8.719126531049039E-002
-0.545392397795399 0.191046700367733 -0.481430579956178
-0.759286254651316 -0.133774169900955 -0.657243286508232
-3.342478423672986E-002 1.20640947121641 2.45725989523271
0.824593360124708 -9.538677610053735E-002 -0.511732905799970
0.602105372827761 0.764357165617945 -0.382934128387073
0.958217930808284 -1.55123544221001 0.169707294514445
1.78549258469255 0.835219616497261 2.31590965158707
-0.462370187109382 -1.97723343838423 2.42752570269718
0.580002721232419 -1.20622899333041 1.93380883434514
0.819743958655362 -1.37464292452008 -1.91641543496032
0.368468271391439 0.659049182432866 0.850281793111799
1.30915191764377 1.49921959068524 -0.303442219950876
1.038794190588520E-002 -0.386094299658245 1.13515290080061
-0.389397092656725 -0.551483638549909 -0.428896352940811
-0.489273594672122 0.785414245934756 0.915964476215268
-1.29810491221254 -0.687106366688896 0.186169091166362
-6.909142324091612E-002 -0.543393012391232 2.10830955104351
-9.251015158344525E-002 -0.435136581419086 -1.24530120850093
-0.523608965232322 0.381227322637153 -0.646964935259217
-0.862986493158574 0.801546422970496 1.28383307244033
2.12301731166595 0.976577710905986 0.694264523917853
-0.439455252803443 0.432568454812508 0.162196502873845
0.657084565310765 0.503218334262763 0.171044342353206
-0.273896252610333 -1.67964302271421 2.00119569202478
0.550705113840001 0.112232278059010 -0.775672592622779
0.395367264172063 -1.58050609109803 -2.70789868232091
-3.34144444173206 1.75173907730306 3.63113145312775
0.322195353970734 -0.629180426326575 -1.45771875853936
-1.73409332597053 0.738330743126112 -1.08291487719333
0.827564890634144 -0.451938254597119 1.17774274163490
-1.11960539106075 7.757991671184038E-002 -3.378813300671516E-002
0.676161754700317 1.32354668095536 -0.823287232725169
-0.840526513781304 -2.52931210787818 0.544786141318780
-0.226553881085335 0.163361175879727 -0.827651537162603
-0.296039758190456 1.38464217547470 0.873741795955564
-0.587872167488009 0.673951037787448 -0.511209333469958
-2.16644708772437 0.481540109868092 3.181764153274719E-002
2.12578362683741 -0.449158252428742 -1.69181611849851
0.551819251224479 -0.828347192721015 0.495443518753679
0.503870906126677 -3.59458963817943 0.811223377651619
0.374668548594879 1.80004566484609 -3.24467167661246
-0.192210369427921 0.931408236413515 0.269484749276186
0.434725051405261 0.261408458941736 0.865261728442355
-0.138067486193956 0.606576965886639 1.54934170471091
-0.442198534889100 1.95069965096300 1.15220787134478
-0.864289637984150 -0.170362615491660 2.00155585476928
-0.472081318105028 -0.565305262768269 0.683761821349598
0.652648987090350 -0.174953907173011 -0.773412990176784
0.428883806920401 0.985120942842667 -0.403251371082631
0.108002935838005 -0.296815478864279 -0.639439446897321
-0.202285975041543 -3.06899634795161 -0.894244077077459
1.51861334878336 -0.176537829846551 -1.47167624128005
0.461279412930217 8.869251946992385E-002 0.133844890089384
0.709899390292933 -0.583953809554634 -0.203110381880769
1.484096924850525E-002 -0.908156214985884 8.081882490070735E-002
-0.438206437623544 0.529737585648297 0.393014823564202
0.732784057612074 -0.297088301896552 0.517081635959073
0.298591574432575 -0.116194144087541 -6.655397442765854E-002
3.11201327435068 -2.07091717479818 -3.66944928328402
-7.640745174902498E-002 9.819192024401308E-002 -2.231027192663107E-002
0.148637769438933 -1.01199468773000 0.784363161788695
-2.21860824310623 -2.32894174331304 0.152389911270465
-0.509943993499921 0.433486527505231 -3.358237584215950E-002
9.261181512237827E-003 0.273281717762655 -5.464369717976724E-003
0.707616857494543 0.219332241486125 -0.179220964296653
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-35.1298073209826 -21.7279766473017 12.2632038442302
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-14.1144656082563 13.3973745397642 2.50880246132159
**************************************************
Configuration num. 222
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.116040534464826
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.91991159542261 0.465848115225523 -0.258061192183658
-1.587338628696108E-012 9.92577482168321 -7.473670666381688E-002
-7.634026779812759E-014 1.570176524140871E-013 13.9104972183176
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.34245087830322 1.89826271076111 13.4634077264776
3.34324244426917 1.04124260798497 5.14743897073007
1.27284261673311 4.19622642676533 1.39628968498753
3.70817579461968 3.54844673386353 3.30345471167689
0.731394620199555 1.56184524354653 6.83046487073793
3.76523814275465 1.33697624321883 11.8607945904088
1.50492613255660 4.14314103520198 8.44274973037601
3.86628923894548 3.70113702033964 10.2350399280773
1.31942636408902 6.80465046820847 13.7036952876515
4.08994634327240 5.95817163776375 4.80777559930989
0.878398608664196 8.79908604345825 1.88706727518023
3.44171273365536 8.42588493018363 3.38586327411662
1.73986904111275 6.55608919760450 6.68574015518015
3.87735239546888 6.37308239437962 11.7887723858945
0.666229109589014 8.98542973421714 8.42623955746688
3.39013928224328 9.76700976191134 9.28765224477056
6.03907561830446 1.73856024977891 -0.162453834963921
8.33404698681869 1.44965659398406 4.46301029860721
6.08919918665161 4.35149054457600 1.37453538745221
8.79680967641873 3.32581613824637 1.87513287542910
6.00472369585648 1.98101536916641 6.55043257041962
8.63557301364740 1.40431841874213 11.9622389999098
6.10462267343192 4.62087505791480 8.38864622178082
7.60735040393196 3.92476276772877 10.5974523293567
6.13392660846975 6.96262829293410 13.6626278511374
8.94622147073122 6.33072701718209 5.01712480809848
5.78138281424610 9.31271575208833 1.57034601292054
8.31316628939411 8.53423010819893 2.96696460505750
6.25912443724801 6.79604875776399 6.20163481430959
8.64826137299636 6.42656305148138 12.0359458922395
6.33405741239419 9.40795558768690 8.29868201609085
8.34655868893108 8.84452188580239 10.2866530427010
0.918732304001524 0.453834599169438 2.16022679737473
3.19103841222914 2.08257230634741 3.79485592270680
1.22291953558973 3.38882243864755 -4.532489208642123E-002
3.37611964404770 4.55460890646385 4.62529746072971
5.19063707780139 3.77717402725466 2.66419203145179
2.76633645013958 3.93752624184915 1.95583846265109
1.99661416375841 1.17096884594948 6.02771060417882
9.56969824686515 2.16592610720870 5.39377186235240
0.226493591955004 0.524473857335517 7.89549126033898
4.53866866878348 2.42057584125281 10.8271022150083
1.06475516127841 3.13982932402073 7.32451098781576
3.69244390947146 4.79176515239618 11.4529387586312
4.83134861477485 4.40555412589310 9.24743502728077
2.46453772229580 3.41600922089465 9.51554814439096
2.27512897219058 1.92150997102923 12.1242518024381
9.88679541679713 1.54925798813006 12.8791131401294
1.20015561486963 5.72047131358451 1.03987777064850
4.04622843069750 6.98834547649249 3.64620723683750
1.10231996331620 8.23690120734073 0.397305263229339
3.53763332885876 9.33035018984848 4.69724257338868
4.30090081838405 9.10699641524632 2.15577632828690
1.81781611535587 8.24824165111882 3.07205087131134
3.22361394635448 6.72728059371091 6.01790660397885
0.580794639189708 6.00373092415468 5.61996439054519
2.31265777178627 5.44832340609698 7.73712278761332
3.58352763138563 7.01510336616800 10.3939358245573
1.19783024026278 8.02240249999358 7.14251063062067
3.80964837730288 9.86396951001238 10.8971792687385
4.62648615358472 9.10696300996266 8.37004225115190
1.99809357296866 8.96807840095049 9.40562524629799
2.91395781430191 6.72436348051301 13.1299061442669
0.304080137801310 6.46268643053197 12.4512107718473
6.15668703468845 0.949395714535013 1.31811890905166
8.57702437250470 2.22624324440718 3.04465505895475
5.86713575636846 3.29067885605217 0.208393038856671
8.53910771660233 4.75303436137033 4.82923281498048
0.210690330373496 3.71352076665102 2.50004066328316
7.58422353655241 4.37157440353189 1.78331259130604
6.92441239864604 1.84699497306974 5.16134854791865
4.63193330308035 1.55173328551073 5.81731926390755
6.33737506690106 1.14486949991774 7.97479464616216
8.35900889772928 2.48330879510979 10.8050491351013
5.98447601446587 3.42891313398786 7.30394241880969
8.54034620318614 4.93855611471077 11.3775827659877
0.209064579533171 4.73733970984067 9.20877849608048
7.54761178740695 4.42923898731459 9.03266916413040
7.19545795656625 1.29275512436285 12.6948288270333
4.62522609068000 1.10760431984367 13.2114824127220
5.77008024043670 5.80923625343678 0.954414065768572
8.93152660284161 7.24813204480401 3.67115590112694
5.90482886398413 8.54661361987443 0.129544934075188
8.49764868122771 9.73173350287964 4.13870335435430
9.19125954596124 8.78246755981731 1.65530098330188
6.74625605059625 8.48735360349994 2.52492063848699
7.86512180856817 7.04061929522917 6.04585987730984
5.70994295674541 5.76709401247797 5.01245635277362
5.93853206059904 6.09761144828999 7.72365868081336
7.94272250460231 7.34846729537817 10.8655787891822
5.59003692563895 8.20401225483716 5.98078692698663
9.05381812957273 9.92525681701019 11.2076221999522
9.37577618472382 8.80294682253981 8.95516431127048
6.95135694790847 9.48657368698541 9.75721940502265
7.72164709954644 6.64573397521157 13.3672758679840
5.33313567285609 6.73444653919828 12.3088768021897
7.19267863967965 8.57597216177063 7.43091700926730
4.66264653750884 8.23662053927272 6.15718959214199
8.80032893582869 2.79640787062779 0.472191102534069
9.30483539366216 4.12076671905753 4.37699558752558
3.06722979578924 1.09850936327499 8.71343611752052
2.76545042296640 7.45203813850107 10.2461948992838
1.69941563663232 0.838864628294075 2.78910199659330
2.22290194327818 1.31975800066854 0.522087238817069
6.36640858224703 4.01999433825394 11.3873348934519
9.28166384371212 5.05312405623919 8.60607608057578
==================================================
Total energy (eV)
--------------------------------------------------
-776.752631055988
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.13539229639294 -2.52637131019192 -0.759909769978753
-1.67905297457430 -0.648322097590206 -1.94444100888887
2.07802098755661 -1.03110333800020 -0.612889654543166
-1.27594244614965 1.02594386557905 -1.48821853114268
-1.07126532960459 3.74142825324831 -0.886753509457804
0.685806129966995 -0.443994314508343 -1.48950939953284
0.468169728028638 2.25207682859820 0.542366051663182
-1.59695047415412 2.27116047978468 1.83703451003340
2.41118960529229 -2.29049019189489 -1.24803373581270
1.964532900849702E-002 0.123980836484512 2.59694670543234
-2.20683968181757 -0.724370996672643 -5.752024378374451E-003
-0.683191000900908 0.289927019996129 -1.53118705504463
7.946926313112002E-002 -0.369051264980019 -0.916469862474014
-1.89741424895003 -1.69956406742804 2.59822563627041
1.16343884745106 -1.32654099673078 -1.20897814295727
2.49917780147805 -2.887198429936369E-002 0.399951267855553
-0.576838895441008 -1.79689967608944 1.08532072120624
1.63534064870577 0.229435742181450 0.260381433067015
-2.13460920175304 -1.42654956766051 2.01366441243632
-0.654370410201647 -1.11781030073289 -2.606845046268750E-002
1.13590146279185 0.276732415406323 1.29372877403943
-1.52283530800876 -0.759583041775423 -1.26757073381383
-0.710179321822776 0.426251682268176 -3.75483647479912
0.413483883987209 -0.813739148087321 1.03568900117540
0.636481411628057 -0.439639229343544 1.56053251541146
-0.541867203076547 -0.105404498322015 -0.703910057469170
-0.243677533001395 0.375030596269632 -1.58297342254849
-0.137657902092911 1.10222619768975 1.55894125447365
1.25478792691905 -2.96120967478211 1.27284494406021
-8.366256226958402E-002 0.190584477634649 -0.939489994656623
-2.51868379078011 1.84535509051637 -1.28747373379386
-0.184866437407917 -0.962408151886991 -1.65348494572439
2.19356072173690 2.72476361810345 1.91330680955126
3.070229548167705E-002 -1.73383559053672 0.685252101461272
-1.56951280508923 3.20274302058348 1.30089874482033
2.027611953219845E-002 -2.15419901799274 -1.86138243483786
-1.973417850845097E-002 0.151014329601554 0.390970062509654
0.880212256413964 -0.487037502473663 1.78266097529863
3.44085910619303 -1.46194339983821 -1.26791716688829
-2.16752276928868 -1.03504914010369 -0.980998767220984
8.884618353176420E-002 -1.53106559051470 1.89307702102286
0.181310422529184 -2.53801968796706 1.55777159485101
-1.06027838741738 -3.00302902002143 -1.38030826931271
-0.107714436151605 -0.752088975972417 0.613329526839406
0.334036858300527 0.875014136092801 -0.106677199015108
-0.310377666746902 -0.242021284540296 -0.157823295928255
0.389447714066553 -0.523590797376560 -0.940606771001188
1.80400058384835 1.35603417214683 1.61723342099948
-0.792686500545317 2.46546927616964 -1.00853773834475
-6.469645489441830E-002 0.617534081876459 -2.52388739357304
0.957138323746762 1.53955519698642 -0.346655096426053
-0.398830540512821 2.79923190109160 0.824994354408580
-1.53594740916078 0.171302341549236 0.643304306814434
1.34809215178746 -0.628058987946429 -6.682534427856128E-002
0.742700881418717 0.348881887422413 -1.46619943895765
2.07143063048567 8.738047581681858E-002 1.95648694634737
-1.72382373261238 -1.32890895750304 1.41755870302877
0.962844285982951 0.704840044442931 -1.37105304360924
-0.644607541867064 0.609526224992418 1.17278142293941
-0.220041741875138 0.828824636122462 -4.926505909807393E-002
0.616012055036493 0.115509999727365 0.728869676369751
-1.41407046217885 -0.392055822452451 -0.489037898589632
-1.24816536087692 4.933076022919256E-002 -0.730612946648411
-0.822740855514329 -0.369161067133264 0.774545555338898
0.316756257752742 -7.328224904010835E-002 -0.165996157161442
-0.561008548914847 -0.119434533249372 1.819522916201223E-002
2.478268424939515E-002 -0.660371198662232 -1.81106123615883
2.40478610299734 -1.47775285321297 -1.38238202671888
-0.164453046869091 -0.127441495298874 0.161185462631279
2.10537429163465 0.328913348856585 1.19721250140974
0.227992859983763 -0.153013669354541 1.13893151463366
1.12867802510048 0.674522314495051 1.98527844808965
0.148287701930259 -1.40355347786576 -2.15167702292721
0.112201223460563 0.658795613295844 -1.02856205092712
-3.902447766077318E-003 -0.344681440774918 -2.25209117356227
1.56229272619277 1.64322488551106 1.81932797818355
2.28985577120886 0.750038851744019 1.13956474754074
0.805387492818508 -0.419653452961257 1.35131970901866
-0.362111922521252 0.354895947365152 1.17794709146965
-7.077110781176904E-002 0.578174960824363 -0.429707766983358
-1.20469949810285 3.89832265645513 -2.00643679845186
-0.826209544134755 -0.888299924972832 -0.381185439040849
-1.375746254633618E-002 -1.32192917647991 -0.147147258068861
-0.303810744340080 1.31244951704377 -0.189104838719422
1.03589368327644 0.795830759953973 0.176286575812828
1.18081136528097 -0.309110505088260 1.41518687933481
0.442675452309386 -0.829024508196233 -0.151981796725179
-0.202096004758216 0.211388860431016 1.44652200898865
0.719155035317890 0.846797926997184 -1.53648598264945
1.05543691474967 1.59833657035136 -0.369724439630246
0.586152136723567 1.54424816310735 -0.497742977878685
-3.906387187600267E-002 -0.547106381754796 0.587432939169436
-1.02713924562510 -0.795088908650561 0.859525291764843
0.304622079459539 -0.454562237780251 1.52552620843747
0.619210129128322 -0.137506883149865 -0.124917204620161
0.767924956764463 -0.265522421816554 -0.509983701340225
-0.120607270807849 0.387674522409735 0.645706468002047
-1.82211616613161 0.324387894023707 0.289536623522590
0.239608212977007 -0.129411856457909 0.817672986742946
-2.46970760432949 2.27694376299279 1.82720868100698
-4.524947638864981E-002 0.507670275174620 -0.102736675371429
-1.69804920387391 0.986055908241115 -0.551514805685055
-2.38812817746437 -0.967295967348439 -2.11765862713298
0.113263672207353 -0.708628006890788 0.383712134808223
-0.210256696671099 -0.289816092496489 -0.517473741131029
-2.48653739828006 -0.443341618519970 -0.832507400928960
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
8.25165029782452 -0.346256852967044 -6.10292857763581
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.9541083613609 -2.94092499770390 29.1516785577472
**************************************************
Configuration num. 223
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.116040534464826
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.91236992656153 0.449331625334984 -0.230105747030479
-1.589229544350276E-012 9.92439360388924 -6.249950351188645E-002
-7.728411516850216E-014 1.592693878559883E-013 13.9135146854977
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.51627933730213 1.79224238590696 13.4171381724990
3.44428170969097 1.03656696278170 5.07210087172120
1.36288469553008 4.20304758097635 1.32417939483795
3.66808107345791 3.48032731752365 3.26615964940348
0.795032571658114 1.63768794733657 6.79877621420689
3.92293985218783 1.27302562391457 11.9010001772835
1.52780881849354 4.18568274582877 8.45040825367266
3.79319695623721 3.78544104104278 10.3841030354251
1.33666192921884 6.77500313838179 13.6871322569591
4.04070859320378 5.99192947662643 4.85153594675474
0.898244656832209 8.75886047314925 1.93865352726877
3.42568918622325 8.46364695102106 3.35837242521683
1.67109713141881 6.51811329917694 6.67432465717208
3.74353365067141 6.43064209119414 11.7951623520470
0.627105634997455 8.95080756166683 8.36973132708984
3.39616584366196 9.83926666803552 9.40970042995157
6.11278533255693 1.74850719361979 -4.541213716471354E-002
8.49002016976158 1.38796054952459 4.53068746011346
6.01633644524857 4.33592881304159 1.48750140357686
8.77108258358007 3.22984723406404 1.94241482041329
6.10984700856864 1.96745544699485 6.57110048845982
8.59850770889705 1.31586878822380 11.9684065261270
6.07089810124779 4.65472137054418 8.32922530178600
7.51457393458655 3.92696621892077 10.7253818925898
6.12909230527696 6.89528352805949 13.6826922277314
8.95216327000387 6.34086036868606 5.01538271069414
5.70755926723971 9.34482386663718 1.50200360617553
8.36468837253112 8.49217364969999 3.02921048089226
6.27450142123245 6.78269182481690 6.23091234932216
8.52737367304961 6.50677347076077 12.0241217027866
6.22271890443561 9.49398726468088 8.36101970426551
8.33641134577622 8.83176340964083 10.2765573815735
0.870353939693639 0.480383919327504 2.10453028780357
3.34536150934027 1.98495066780106 3.80996981506458
1.06273414088007 3.44093944605179 13.8084698441777
3.43124205750746 4.52851847047529 4.50361717373761
5.22388120139325 3.77407622804917 2.86717394766106
2.80481585199346 3.75399407801492 1.91746583436618
2.03843331520229 1.10660706877920 5.95534250306654
9.62581632563347 2.13054809056525 5.30732750310509
0.103888553579767 0.522171830152152 8.03248513821115
4.55829927488714 2.39423464760052 10.8918808798699
0.983823021991500 3.14177473170134 7.28083052481844
3.57662076804700 4.83049039260787 11.5927477890209
4.81914501777496 4.39564542786783 9.32107828643318
2.46010003779752 3.42845945998837 9.57097517892165
2.36889388138257 1.95548879614839 12.0275635562889
9.86762011665311 1.59691837783203 12.9303478061855
1.15913718221943 5.87253651270247 1.15882208019269
4.06553642448486 6.94794954551773 3.53588355025204
1.33260017688814 8.31913916575432 0.413487102986026
3.52376788487866 9.41048056967243 4.65342842197496
4.23857363828051 9.21834178894950 2.18788467952771
1.79595003795818 8.18071166042540 3.14978657034580
3.18165858161913 6.70403934984141 6.00434458017565
0.536561889494226 5.90987856292373 5.80328001712609
2.27219834104839 5.34592121003347 7.70659732353073
3.48791708516013 7.24991902382614 10.4124377257361
1.17358066147564 8.02801379240764 7.17442962552419
3.79765477532078 9.85720236083283 10.8928067366430
4.58195228654990 9.17912890142989 8.43668802809946
1.91270087521983 8.92420546900775 9.46467103387627
2.85474704259499 6.74059114153285 13.1132363064338
0.224652441512048 6.42146775977234 12.4741406098682
6.15649138192073 0.984124136249973 1.44256274258575
8.56034242057664 2.09839348524532 3.03848691232821
5.97019095041005 3.29360115512958 0.149006867317750
8.55152369445273 4.75670549033576 4.83184233998632
0.249307907619412 3.73333551240626 2.42639298333191
7.57341298664802 4.39286666782748 1.83695706500552
7.13370278403029 1.83295211573270 5.39785588216956
4.73554366645276 1.60915564164932 5.88280581362239
6.50062818293445 1.05088280114915 7.82822122788958
8.14025179034481 2.43406685385460 10.9284868897353
5.93274776082452 3.45717201821615 7.24874415947722
8.65283452589813 5.02828370468445 11.3263762874645
0.249768871720205 4.80020029307035 9.16460195688557
7.54362500233957 4.50670906760513 9.06195296159618
7.18618497918956 1.27187050521682 12.7506026452834
4.71080276573123 1.06419247916919 13.2829238808839
5.70741948089448 5.86834311068481 0.949810034598749
8.91484598287112 7.05724614785255 3.61523050965166
5.71775949306855 8.51118586721459 0.127092796238999
8.45714411879891 9.74388659785405 4.10749563868392
9.25551058477218 8.77948784768184 1.75463184141631
6.76695613851464 8.62365669480381 2.65496076524561
7.92441405296163 6.93433370896410 6.02498152094049
5.58068801506764 5.79741190937181 5.11361556386077
6.01573483320922 6.11099538610255 7.67349730319558
7.93699414849059 7.51840992222999 10.9405509411951
5.68958135631871 8.27866993513497 5.88199203215670
9.06411599323008 9.84762832084772 11.2979117576635
9.38706757162468 8.72357137016807 9.04214223667421
6.90404954737793 9.41801175709872 9.81234756718000
7.62210169211902 6.73836489800417 13.3797722417469
5.37283146178944 6.64338340447885 12.2848110031775
7.09334027569245 8.60504178982745 7.73124870304644
4.93361456222094 8.67338005185174 6.44312517355921
8.76349528461155 2.48159232007875 0.693717867552215
9.81642412491244 4.17112874027625 4.28625740007852
3.02593166417699 1.24665569301058 8.86595793750648
2.56259272089755 7.58936770654860 9.86213646291660
1.65410751843967 0.825916246597017 2.57081188389864
2.24779375487837 0.922180948655537 0.475990867584887
6.28763684485224 3.97031415964613 11.3114604741410
9.37340879990161 4.78838653671293 8.73105415695219
==================================================
Total energy (eV)
--------------------------------------------------
-774.548237814943
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.02868968375164 1.07847119061406 -0.233585048567911
-0.175685309414966 0.454464278414613 2.86606636610670
-1.14729261029189 0.883765881687332 -0.418062427935314
0.534716677976824 1.02315280538677 0.467256687194239
-2.23841900540271 -1.52293765935333 -0.245146989233790
-1.17906055056390 0.805323006635610 -1.34599965921652
-0.437475054354876 -1.99340191172900 0.723232158794401
1.00310971932442 -0.608163099314167 0.295296119768993
-0.397990531003016 0.974919189557439 0.132951515864759
-1.13133503506322 -8.564161381982155E-002 -1.52995125907856
-0.639979807233773 0.561044470600837 -1.83765716569167
0.260223961585134 -2.16001446804258 -1.449723985504319E-002
2.96636309072450 0.716510435322972 1.41890740879021
1.67174421475589 0.581966361097863 -0.309009585379689
0.280763316963886 -2.884010375021961E-002 1.89495692724323
-2.04097249967206 -0.886112126774638 -3.67692162242231
-0.343401759697610 -3.04650117064794 -0.148341536793897
-2.84678017694522 0.832840069452470 -1.40625530211217
0.124842027778802 0.156834716767385 5.137933672008404E-002
-0.110768751683233 1.55096080980494 -8.534283471523456E-002
9.109656078922533E-002 1.94118572770455 1.25414878874413
0.631990634638471 0.461202370361081 1.25673153853345
-8.732900750835558E-002 -1.67446788463272 -0.163877520394085
4.23547052303464 1.32523736656947 -2.08866835017136
-4.05576320083033 1.88330246744722 0.579914757483103
0.154958910546220 -3.50967602043684 -0.670100029892769
1.56669707359066 -1.44038274845100 2.36912159775955
-2.05500787637595 0.535896838901567 1.21465489876609
1.31907806872856 0.448765425438594 -0.760521083900936
1.77057668314048 -0.988663506123161 0.197668882484754
-0.454405961016903 0.616435162774205 0.671228120088432
0.632478440802959 2.89877085101276 -2.08183556677399
0.585782211022760 -7.681930950793497E-002 0.446694750274815
-0.544015635878581 0.705012065696182 -1.91064150455414
1.30871599859441 -1.35887850137921 0.571230061231799
-1.01997338951126 -0.704803292439239 -0.368300512609586
0.553682765948101 0.226137920767094 -2.18346926879332
0.164134389292053 0.152865600791565 2.904515536262976E-002
2.14949622493873 -0.430327784070744 0.117365709815051
2.04207647087677 0.166321106449696 2.11710200354528
1.91034726502285 1.58201702430774 -2.26683484920504
-3.677810686782338E-002 0.597696932935596 0.186935136792372
0.357635425023507 -0.105975476094979 1.01337518686771
-0.232392399240916 -0.842593531422890 -7.729623032531362E-002
0.910497149074035 1.03862130407111 -0.420842163752482
-0.910276563380128 8.651674387103904E-002 -0.883647266714832
0.939574003117143 -1.23716780881200 0.853037562695261
1.88599295963659 1.07989719350911 0.163140708050601
0.528860016937288 -1.76700783378848 -0.918136149227795
-0.925231794073155 1.43375404124996 -0.520439204066575
-0.204345713826760 -0.469960547197674 1.777320651363661E-003
0.230125300191750 -0.144887814335434 0.245237389131439
-0.680331743913593 0.310945534444663 -0.416020696564405
1.04965661507662 0.265859550357780 -0.176970080025734
-1.12362600162326 0.830907474845373 -0.149147157577981
0.300015949207191 -0.137730569709058 -0.490237114545149
0.209540615233248 2.20223158377783 -0.564471011748861
-1.86459303694705 -0.205381528820223 -0.664821027997029
0.238037921227381 -1.38355658198307 -0.812478026475014
1.30531825482909 0.789276705346122 4.15410249820573
0.235817837859904 0.316493570909964 3.395882836640404E-002
1.07650911048996 1.05082940053760 -1.21567941069147
-0.455507319223811 -9.283194814860976E-002 -0.178953048042721
0.479971554868824 0.610389976954452 1.83759548718109
0.223384146239183 0.267561399751819 -1.09550320524764
-0.595794617376217 -0.138796800901200 1.27645677078443
-0.667656820142735 2.37931935990687 1.06951673289380
4.17211238640632 -1.93154021886101 -1.68445298431135
-0.892935782528296 -1.06489434386516 0.305209750482881
1.37662937109461 -0.798573983735993 0.695600907646858
2.15632872914423 -0.653566438234106 -1.97028534297033
-2.64882211365216 -1.16171189618545 -0.362567253641727
-0.231970398925099 -0.479828167865743 0.383179863647563
0.599720224569222 1.49915970641244 -1.95771999274642
0.297318251887426 -0.230606734790421 -1.02793607215991
-1.75369839194398 -0.566939436228790 0.985870990264183
0.861447004535582 1.34414902815865 0.760303343501454
-0.919766582382872 -1.24334511476497 2.19403031910755
-0.515667919973071 -0.395629705260365 1.88851576057386
-0.452454705163673 0.441827073236662 -0.334453366578648
-0.884384479648815 -1.01644151952118 0.668459986442106
-0.672742819249582 2.30829223697284 -1.87999868088329
0.743412937821604 -1.61339846693226 -0.129637834593465
0.979478065575520 -0.565466349688604 0.955823954007516
0.344020311476696 1.120145277364284E-002 -0.726021680785430
-0.583927861344313 -8.747406431288458E-002 -1.44952936263832
-2.72645396210405 1.00143747248998 1.76251215911241
2.24224466981299 -0.215692759737523 1.39722260427988
-0.263506614863258 0.903943981452496 0.124519255188368
-0.639923946878108 -2.83823077034766 0.982519627907243
-1.39696768093455 0.649197350199656 1.31549924023382
-0.252549407012058 -0.573176846384706 -0.302631776205695
-0.389813199428170 -0.619346318014970 -0.609719299767690
-0.400108223848652 0.902867420573067 1.00359210910918
4.58695260196946 -0.776211642067590 -0.964558480050452
-2.21785765381265 -0.404835767051330 -1.10255408658293
0.453686393389205 -1.19798950974110 -1.06418332006653
1.10863037933107 -1.07604700945450 -1.12139639578454
0.117882172182013 0.231201480631887 -0.208671211245701
-4.27863039671243 1.99309776547473 1.60389118959516
0.141319620816752 -0.617732591912777 0.199201959692068
2.33669671334609 -0.616605519466020 2.09448130290767
-9.903668522187378E-002 0.300257077373638 -1.835851467075280E-002
-0.103460831566804 0.738821140947412 -0.504983691306540
-2.05859665636870 0.321626538395177 1.07181591531283
-2.41258839055877 -0.708597330524964 -0.121190950889215
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-12.9950611819908 -24.5050793843506 0.171427093313832
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.09357056575999 1.55263650606240 5.97013651420196
**************************************************
Configuration num. 224
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.116040534464826
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90371771705493 0.439565105666241 -0.205162895809333
-1.588191858028096E-012 9.92635432530028 -6.044301965887501E-002
-7.738405963028507E-014 1.586439740896909E-013 13.9180436912387
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.47675513796323 1.89809884682855 13.3886758472252
3.43613382557383 1.01093294781011 5.07771169078512
1.34714651400057 4.20536371404982 1.29172582336663
3.72091247732143 3.45081383509868 3.28570870514009
0.808161970451420 1.62513953534529 6.75249450368028
3.91455779252439 1.29846171003506 11.9343613385069
1.43572151464710 4.12772401506090 8.50074611225636
3.79026515632795 3.75913490162173 10.4042965124339
1.35658297692621 6.79078310785533 13.6675798553778
4.04980473250752 5.99355565040850 4.80061857960703
0.983161242526748 8.84022633090953 1.87060477771245
3.40435145276075 8.42281951724508 3.36789920627859
1.73163098306029 6.58310559727111 6.78780749883486
3.77362475120846 6.41978410109192 11.8993991565334
0.609465007554784 9.01962447336538 8.43552970342886
3.28488897799611 9.84124396025821 9.45786698022611
6.12406222263876 1.66223197785945 1.090159899061019E-002
8.47434271486008 1.42011960546706 4.48352838341692
5.99714953901010 4.28065289256308 1.51410218015088
8.77854088433567 3.21090135593132 1.94688648924044
6.18459218298788 1.99657206969026 6.56398600373982
8.55141819154533 1.32512358182790 12.0030103284557
6.00259834266887 4.67175874077924 8.33986478803585
7.59225786720849 3.98971808303157 10.7044416054944
6.10281408710148 6.87241522138227 13.6865905733906
8.99633045526178 6.24801994491016 5.09223346378966
5.74039407618455 9.29231097063340 1.54808858244034
8.38128236077178 8.48576957757751 3.04442294427557
6.28285176385254 6.81984106010870 6.21306337215415
8.58433317590996 6.46665572809091 12.0367718846111
6.07969694345770 9.48249352749934 8.40186809333887
8.33045366078544 8.85389854004262 10.2383604752075
0.757460696587388 0.504970353655879 2.27340178692747
3.38486567288126 1.88824570308880 3.66784836180759
1.14590149838911 3.42821421891842 13.7723104055434
3.42362623669512 4.55210148279150 4.50008979316943
5.28502716180755 3.79061200780329 2.89165017058716
2.80660912637547 3.68349981770305 1.94596808287821
2.21514736325258 1.01838578802545 6.09521208958695
9.64010760750660 2.15961583356656 5.37689042585683
0.250335175368733 0.678316095759497 7.97223637733609
4.51808458801598 2.37073068573606 10.9454118328005
0.817719300605994 3.13735846868148 7.37541351218287
3.45056565625578 4.79290851085582 11.6059641589922
4.81418451502940 4.51742718108261 9.36872038406517
2.34827585653216 3.46354263068142 9.68491158509368
2.46506814909313 1.91220974856770 12.0765007096073
7.977595830623493E-002 1.16069154961928 13.0897459053664
1.26851142950095 5.76586474196864 1.02871605076071
3.97996255154468 6.95595785741549 3.42383024566501
1.35294306763905 8.37366154212438 0.359202107355766
3.46641252920150 9.35503182496429 4.67845117347004
4.14411929223657 9.36684537584093 2.15906846478298
1.82357362747375 8.25173453411153 3.13090113067210
3.18046603207500 6.80552634899274 5.88732259835608
0.634190556609737 5.87096715511715 5.84345664194821
2.23394427534116 5.33640122497045 7.71562450691236
3.46007809188653 7.28954735636869 10.5788643172948
1.14807754498960 8.04290535596467 7.18614276040998
3.81916348675577 9.79919096126627 11.0539898233704
4.48031920795279 9.29165065386449 8.43636290354488
1.90258808864151 9.00063512903512 9.38450657064157
2.84840109839624 6.72735408913876 13.0696935534643
0.214623288416413 6.39154943720763 12.6493245698507
6.13848336431856 0.931298283303440 1.43895979019868
8.43559057777292 2.13045764313030 3.11738047363793
5.90157300047182 3.31526736500862 0.219780388629178
8.48754211007993 4.73874925076205 4.90950841765469
0.246505862234543 3.65497530018765 2.36472406399961
7.62979270577333 4.32055171810736 1.88642939456808
7.24612191016658 1.84810503590406 5.45650025701788
4.77183543250268 1.56984945820756 5.83621444891359
6.57584560477645 0.961180043671658 7.78659950566803
8.15895219241496 2.46689922112501 10.8977318137965
6.05486209264004 3.52860484963249 7.13576371678801
8.59123826946067 5.00583938847457 11.3490115983523
0.166609592601065 4.89685812341625 9.17242042511560
7.37770622274698 4.44240673482511 9.20145665858505
7.24467634423049 1.21894999271934 12.8799077984589
4.75038657267434 1.10833882762026 13.2985318069336
5.66865741477366 5.79639302413815 0.917758959399724
8.85058391163173 7.05115107778389 3.59323185109712
5.65878131791552 8.40400420069437 0.134893695653587
8.53018096192939 9.68799786775324 4.18480248709284
9.32614320247016 8.71667719017956 1.75822774574667
6.72584248648994 8.62458216482745 2.64037217031846
7.91690876254220 6.94976576365403 6.11655151178508
5.67058237599288 5.72861626429511 5.10032285856340
6.01305815335553 6.19979139782747 7.71889134665537
7.78537298103263 7.47736303669661 11.0637098790836
5.70255754889451 8.29903249339248 5.85981916302773
9.00019212853427 9.73456468765415 11.4526757223130
9.34323184471095 8.62301592367055 9.00209169918627
6.81633926946361 9.30623276860959 9.80215415916970
7.78133487703419 6.72673571665702 13.4679455968062
5.31493658073776 6.58781904819320 12.2925262314815
6.81459782575855 8.45133338123540 7.59012835730253
4.74075413524422 8.38152878844108 5.92584876781280
8.81165031030308 2.34400211815657 0.633266143028319
8.69147426891040 4.32214206649275 3.77035316066483
3.14233417364474 1.22633493928336 8.80964987516790
2.47238083706815 7.76637793808300 10.5434432953844
1.46827066783143 1.12316951460529 2.46840188178616
2.39001599640984 1.35303826119231 0.541396278314703
6.24751732571779 4.17487619458102 11.4826950185470
9.11401414114702 4.91411321767329 9.11641590968125
==================================================
Total energy (eV)
--------------------------------------------------
-776.685796057322
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.823179917910895 -0.541074458098285 0.142053607233926
1.93282108371935 0.367102383158361 0.154575704427173
1.35511922590857 -1.75649308274915 0.324947018186216
-0.514174775923118 0.747990577630919 -2.681025805902307E-002
0.427099723768595 0.437056094421513 -0.246181347013402
0.586049755262042 -1.89874548773303 -2.092727878649892E-003
-0.933604653447448 1.11015290767569 0.347143722357128
-7.775052883434441E-003 0.510119978812008 0.187690183826480
0.801829781790833 1.54439943762197 1.86775468951028
1.13400790777363 0.356433071965237 -1.31280462259322
-2.28011861304963 6.648520406869837E-002 0.329946654725725
0.818299915892401 2.08315923449185 -1.68601269946092
1.49052851357631 -0.846465698720266 -1.53780424859429
1.29334482289109 -2.48234088896860 -3.29318430643594
-0.217503337806838 0.102170456146759 -2.28418448029641
2.16032990640446 0.611814778767271 -5.377036355173302E-002
-1.25245179257520 1.71600176818944 -0.149038332016431
0.113919253807726 -1.80391723801664 3.22320881590635
1.84929558608099 1.67074205877110 -0.209573754680423
0.268691711796097 -1.98444488793780 -2.05513730990077
-1.96230070392991 -0.130020457738697 1.53635489573005
3.13250074594814 4.538596951989384E-002 0.200782722870580
0.704867883941917 -1.415950329075306E-002 -2.21952368759604
-3.05480748016238 -1.51749057216176 2.37680659189425
1.33296595986459 -0.194895916915158 -0.234954569644352
-0.316644471762111 1.26604736161078 -1.11122819458172
-2.23591867211376 -1.25662938024138 0.790780101700839
-1.39597233264255 1.11990681173114 0.400196726501006
1.26761367006494 -0.810526625672590 5.386620784737352E-002
-0.482955221340423 0.790710081971538 1.31246377277840
1.61481995974254 -0.964297581270814 -2.31341951235411
-2.62321547781471 -1.73593338743084 1.76627669172596
-2.720506321091569E-002 -3.225962943635152E-002 -0.610797568748842
-0.332225369799535 0.398485492892161 0.799474792947583
-0.127526142742787 1.30835228459753 0.808580395316479
-0.785149875517974 -1.91716772709686 -0.897485974539479
-0.584800563559911 -0.271539909711627 -0.750038600523473
-0.655924154777156 0.918457112811037 -0.279037858149174
-1.96745976243757 1.33720724628257 1.45375974337714
0.310862603944281 -1.15029382208593 -1.10881717530584
0.557689383222423 -2.89239338015051 0.902369244126412
1.26935631045984 2.23743878843524 -1.91750858147109
1.04353933214322 -1.14418990270078 -0.102052228862344
0.713611049693286 0.490473578537184 7.440605114370388E-002
-1.24686241065862 -0.586980160440036 0.477316546457423
0.378350401071024 -0.246673369553103 -0.998086863657854
-2.41390268943643 9.706515946103676E-002 0.983322954779857
-1.77795163661546 -8.122573932837975E-002 -1.13723347613645
4.574053940201039E-002 0.884065680360652 7.659043529493746E-002
1.00311765091400 -1.73775018282338 1.00512994098471
0.268235690497454 -1.08386958062887 -0.453215539464227
0.788741179059251 0.199124249023861 0.459097801200333
0.853131775808453 -1.48250008684905 0.310402286455917
-0.642786244963413 -0.232402592028409 -1.09862359067146
-1.28674422748744 0.246778792303660 1.21901689702443
-1.09188773248336 0.324964815934500 -0.749040130260781
0.212260391599895 0.415555863878415 0.993919688461520
-3.31888026824662 1.32998399288726 -0.654275583005493
-0.309150073183804 0.420098022471436 0.798309034542927
-0.451613733778769 0.790142669408083 -0.951983051312745
-0.807437532686678 -0.318908880665815 0.732567263097826
0.125451223890552 0.258296963708248 1.10412008537268
-2.47460766854815 0.920909818557916 2.93828465806158
-0.227229865702815 0.217584843948142 -1.17021865907452
0.917678834020108 -3.953366945204023E-002 0.141970583671750
-8.950770047091591E-002 1.89972641543066 -2.48482156574929
0.188809602043162 -1.94499407521468 -0.387530252896449
0.792036171037400 -2.56955371254092 -4.80118673615724
-0.306383446115527 -0.320916951721305 0.292916269027886
-1.39561785386264 0.624700510088038 0.170367037389224
1.30611126068789 -0.493992577438474 -2.22454922454262
-0.577713738968617 -0.135578296396817 0.292692508147907
-0.748938793303639 0.911005961444237 -3.265362751049019E-002
0.853295448498579 -0.520653549582848 -0.308235634808757
-0.312588659867776 0.286308033924327 0.648272748096001
1.81559315042994 1.18121589683227 1.59704140356974
-2.38483749889674 -0.791940141266089 0.596038307207628
0.568725139779502 4.945198638469191E-002 -1.39549294121237
-0.260421715809010 -7.132592391112003E-002 1.10087391623814
-1.01266234626422 -0.106610884967710 -0.741344827860163
-0.281875540963606 -0.742912294133027 0.783560106077534
-2.728936090857147E-002 -0.754036804058568 1.66415241913030
0.664286478760429 0.512007620853330 1.28438245825140
0.344005269374961 1.10233846372247 0.249650810373652
0.213379331680447 0.523578819239110 -0.186504364444661
1.62451641093136 -0.671932446072370 4.368009641056887E-002
0.278928617344827 -0.144629181591288 -0.284691519205263
-1.09090302217592 1.14330348673783 0.852616946740018
-0.422528175034598 -0.985756155561136 9.269952555163181E-002
1.89946731403502 0.829096163706470 -1.66934327741169
-0.212388098673675 -0.189011377068373 -0.499061425824388
-0.688756360692097 1.04619253911049 -1.35121917542832
0.181509420224063 0.806771140077118 -0.260284341791038
1.10247808022542 1.10083773202013 1.67204114635337
-1.54464128306791 -0.729728433049711 -0.179462763279168
0.927900583159188 -0.160122053075098 0.266165352023042
-0.304658909923438 0.683849565476492 0.989797866368890
-0.564428841833699 0.278720036940983 -8.316465451778157E-002
-8.419018750527768E-002 1.14078648977155 1.43619056947170
-0.924153404580199 2.28160682895698 5.23147111547845
-0.485549493355496 -0.119265853616360 0.754323437476284
3.30091830274994 -1.80939858738024 6.698205353219577E-003
0.682600899079181 7.560663383832612E-002 9.167858172828144E-002
-0.718272165602405 -0.110892473946177 -0.367770480762580
1.26338273344277 -0.437529261816748 -0.636897071719397
2.64778243509947 1.16991233934503 -0.920904184992555
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-22.3443338407299 -38.0835519847243 -12.1257425959651
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.135113533433067 0.118688220216211 3.65580071706123
**************************************************
Configuration num. 225
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.115006415102456
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90712177845174 0.436572292756319 -0.193855102354976
-1.580402454966999E-012 9.92022032500355 -5.863066233162288E-002
-7.766937870482777E-014 1.648581709335189E-013 13.9263352195798
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.41771967091081 1.96451775939728 13.4267142992301
3.43124337964472 1.01580631161185 5.06756495067417
1.38531525710555 4.17087265661786 1.34715126471969
3.75538010042253 3.44361613679464 3.22867799893441
0.773678261909529 1.54568130545843 6.80246142956033
3.86592778883921 1.27622409398085 11.8900416145273
1.40446789653019 4.18300944068886 8.52894876008861
3.69745025864943 3.77776881003997 10.3663844598014
1.35735047755420 6.81824348602764 13.7309387119587
4.10061249534485 5.95230459046062 4.70273522753165
0.925258964092033 8.83795635179029 1.86157990437920
3.37493061007253 8.46052946478033 3.31424876774212
1.82552649604594 6.60996947443623 6.74933754682899
3.80975127031215 6.26999120013223 11.8585714444576
0.631592129078010 8.96766650721742 8.41498184161622
3.27171730547294 9.94786784723852 9.54911980647987
6.05918309454843 1.70635445478976 5.904172647361209E-002
8.48732351967867 1.34072168857555 4.53017439676996
6.08277223334839 4.28156271475707 1.47164526997592
8.74754680481926 3.20870333651856 1.89803613385946
6.11226550490733 1.95599119511416 6.60288421115305
8.68023061578051 1.33014444480660 12.1363361919915
6.02090463157089 4.69412989027071 8.27775941830400
7.61119382253242 4.03823425546191 10.7675045362148
6.16119655904378 6.75077501183462 13.6838716254988
8.98025667857810 6.25036371292493 5.13671499159422
5.74564300818115 9.14100616306143 1.65653346681474
8.34374339372043 8.45504740332603 3.06474072303042
6.33116421253058 6.88366825924611 6.23089778162109
8.66847867170937 6.50843053800704 12.1028776897430
6.06954699031750 9.37533533557831 8.32768280924277
8.27318697156146 8.88282377212395 10.2852152120769
0.810970994816435 0.439804455978534 2.33127664768410
3.47806791647943 1.86272765646210 3.64854636838421
1.17799579455428 3.52764930148928 13.7747697637410
3.52627412657077 4.48250462140968 4.42086020181189
5.36588694280904 3.67053146685914 2.84767992141833
2.75580887216106 3.82168544463143 2.00631432845735
2.20953091894226 1.09060845885546 6.17238039664496
9.66782065022930 1.96313946805472 5.41246886598557
0.225797923870589 0.524624478320417 8.10636343813909
4.66378160668422 2.44263173150565 10.8730586822513
0.755604104622664 3.06527242506348 7.50206926828875
3.39481294641187 4.73822284045900 11.5874606944529
4.76374361825503 4.49427321778282 9.33898571553429
2.23886701099714 3.35638779787567 9.69728068625324
2.37592650773632 1.93309438286551 12.1372741867852
0.112350949307592 1.14614080295625 13.0024449681747
1.23927921298648 5.79227435601296 1.04596682686426
4.12786230084413 6.85907878545490 3.35679623544256
1.27809854867870 8.44209142229423 0.293774364168069
3.55041812571375 9.27917542071009 4.78485772861154
4.19828638505543 9.32400360477204 2.18164585969715
1.75791857601446 8.19588411834924 3.11482907724747
3.12127724373280 6.75425871978033 5.78816203738392
0.605178950280183 5.91814058025305 5.85167854945008
2.19825072095890 5.48485939225597 7.89208901562400
3.51218103327535 7.28155215079961 10.6628450546325
1.26443922654077 8.13618980804887 7.13157240645541
3.76735811777961 9.81464187503536 11.0627874033887
4.41546605681786 9.20976532491638 8.56759092319724
1.89519273631350 9.05408457176946 9.44135667927330
2.79950561745510 6.74093523949931 13.0408684669416
0.241493300836302 6.46463421045164 12.6373921681898
6.11776729677702 0.817453705325192 1.45015478754751
8.31338132445009 2.19653726472506 3.12041120704659
5.91469841856385 3.29387610945788 0.123634548292765
8.50326004787316 4.71628794184130 4.87314935668687
0.362113313409141 3.46805715475695 2.35142878318075
7.59571566779838 4.36686622593512 1.92040739707412
7.14800445797947 1.75055825312218 5.37656043821227
4.70432221700568 1.57156890849784 5.82794761458782
6.60009950361400 0.992256011162902 7.78836062188766
8.22006845216847 2.41142321469269 11.0013287339865
6.16692727470523 3.55099691518854 7.11400338413486
8.69693293615124 4.93835964752429 11.6287150180295
5.955968427836956E-002 4.90310538269670 9.17071625042492
7.38907066864877 4.35966211657217 9.21989770052883
7.36904271480650 1.16361776643318 13.1864841475056
4.64270157958404 1.14682418691385 13.2430558088789
5.58547118012835 5.75341146954480 0.967635387371513
8.72181871420053 7.04531516043363 3.75861951328746
5.87233962546498 8.33229575973257 0.312190086179721
8.66203387891083 9.70976554207719 4.12289204787723
9.32764485220816 8.73562780774412 1.74969147948267
6.82902465443740 8.52499021388718 2.74785739508971
7.96503605411769 7.01720918888822 6.22100323805147
5.65413895885364 5.78832487645541 5.16365603446846
5.90414660312134 6.27514626917489 7.73897171540999
7.93967665108188 7.44667891839805 10.9911664291616
5.59287843183595 8.27208128747152 5.96551266559397
8.96741143330464 9.80896584686434 11.3513695988740
9.33077444339790 8.65220026917427 8.99858052565952
6.73039109794222 9.32303259718827 9.81767302104945
7.73382670137637 6.59191118031973 13.4528505490326
5.33963148403342 6.45787803764063 12.2991500727853
6.93476875017696 8.36042541366020 7.71407819935796
4.68474257868600 8.57497478276109 5.64799569605000
8.87006060615540 2.41221681595584 0.701297024847915
7.24096597824032 4.69016969230757 3.62029435877420
2.90584111218325 1.34868963719671 9.03336233264303
2.75034855358123 7.73036280816049 10.5636109761655
1.65503648880011 1.06381963248556 2.42720854637382
2.29887823498806 1.22603043785724 0.562764714771144
6.47348483453389 3.79318375190797 11.4492483215046
9.27174550119932 4.82583627114305 8.58288621719741
==================================================
Total energy (eV)
--------------------------------------------------
-774.142833638147
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.78210604922146 -0.976167716333381 0.598846907639310
-0.181740465674313 -0.360078313151666 1.37976506001500
-1.47850519462493 1.69002632981551 -1.79088089262879
0.476553169866617 -0.629425219815450 -0.334397428669495
-7.799823221053938E-002 0.382618606706380 2.71450212278572
0.308709371480765 3.38563862226787 -1.08521404678244
-1.23508771745398 0.262666823980362 0.348579306798034
1.95561230737139 -2.28775680554597 -1.13585420312875
0.820318389891351 1.56264697040664 -1.330960184691346E-002
-0.143766856710289 1.00533093626390 0.962307766340587
-0.944644501103469 -1.22576500031586 -1.09221975008639
0.844902665626594 -2.41441864018628 0.916588777092688
-1.78312142284114 -0.186921817330169 -0.585601605619034
-1.52061956351034 1.18103242558001 0.424704168407550
0.834704618546905 -1.90620378057927 0.668491341303832
-0.151361981823653 -1.41540088401636 -3.20513680186553
-0.636634739563276 -3.79000832402022 -1.12574888178145
-1.78580168524184 1.78118000707838 -0.616563898558522
-2.65015736246686 -0.117590158919128 -1.06685414420599
2.17668252219173 -1.45301304312055 2.86116382509938
0.631265862215768 1.00142579660597 -1.29355247160974
-4.95877139229715 -0.360563337748828 -2.42558852062195
-6.526007767167685E-002 -6.168348311372562E-002 0.931608097556720
3.29114275790697 -2.68729501228487 0.966295431645307
-1.48387679881660 1.36968880759423 0.766206645000238
-0.705519725504441 -0.840479627436784 0.325836817767280
0.837891639482182 2.01949592302260 0.792362361826237
3.63924910800335 0.992672839347319 1.10974256421947
0.102922420847016 -1.10869530935488 1.03574508163871
-1.50636044250977 -0.950138598906347 -0.936716780278261
0.275478050511882 0.999813861683422 0.273529125998903
-1.48563613776825 -1.29281084289977 -2.29062561922072
2.47382848945718 4.18317015185236 0.256848235574888
-0.996461044473638 0.354121311504763 5.822827364385012E-002
-0.116544004244728 9.959882648717151E-002 0.559734191759799
-0.868293503252752 -0.588106626002801 0.634333020326697
-0.798802259915722 0.261675664853468 -1.53518287356366
3.00531839887144 -0.501459187216078 0.685394844043673
0.200708701832129 0.497111128263226 -0.509573099611408
9.130906981205959E-002 -0.211910198720488 -0.692233066747356
0.409670967263693 2.76035631028702 -2.89787762632632
-2.69639590276552 -0.311315383867107 0.559834868123942
1.01425854617491 -0.840623936775047 -0.665630361595466
0.114729341768322 0.264044507498318 0.738353046085760
-0.149819699393740 9.842371620815688E-002 -0.798953844787277
1.02299294722473 1.15206629559939 -0.784276103102939
0.948159826465091 -0.389574395349221 -0.890268580908313
2.58247958230513 0.951273315203768 2.35422014514396
-6.177415913970344E-002 -0.878632139871427 1.12010420978287
-1.39644821898964 2.97862311024778 -0.288369888690767
0.534742693221702 -1.16662196480148 0.811750355438149
-0.256075556242131 0.564089186271316 -1.75816757175664
-0.649717778982706 -1.30256622614137 0.697442598719185
2.07216237853593 -0.207103203896185 -0.417899312341481
0.829807632508025 -0.577871561519011 -0.529915547602419
0.414603406896800 0.269088736398110 0.295675485260257
0.336519022291921 -0.194793639218404 -2.642313240301973E-002
4.97387407203496 -3.22397656998010 -0.347967583290320
0.134487108729798 -1.27494905836546 0.236098378887908
0.164837744067328 -0.297067794144662 0.618212881175691
0.978150599981764 0.895748545442641 -0.392060197098147
0.520561279988874 1.859929441536737E-002 0.771895327885960
0.390633282575216 -0.194628704206010 0.684434283142991
0.957315112391492 0.738249304841297 4.457180319886296E-002
-0.100965243700671 0.337777060706469 -0.139871190397936
0.640965201691635 0.325589800316975 -0.404777089474517
0.259731861529988 1.33986391324463 1.77386539932025
-1.84442836445581 -0.154128958737055 -1.92716640648763
-2.49461738609124 -0.289104189798756 0.412910058687271
1.40409812148521 0.963405853004706 0.711854603503336
0.367726467084542 -0.385867687800574 -0.407247575403814
0.917238721215513 0.521020172144244 1.53243924184200
-1.57983853340521 -1.72964491481645 0.924117780414089
0.312559010029796 1.30425362573260 -0.318623837756623
-0.921198969825613 -0.639753028371355 -0.180910416644316
-0.662621569954602 0.350929329325152 -0.503345556902210
1.53010596670673 0.163018813238913 0.221243373251912
-0.509012139875501 0.966647246690906 -1.32935124959915
0.973583326134610 0.485660456821095 -0.729149711984369
2.08254370867121 0.256355605804719 1.98956200248704
0.474268151430990 -0.153454846846726 -0.205747390979875
0.145535999339289 1.10646034994379 -1.41946763352428
2.591967580693342E-002 -2.53587217281755 -1.81769683934498
9.060178991602229E-003 -0.882988619632555 1.279909126877956E-002
-2.14637254245292 -0.943239631796820 1.06502149880882
-3.64023310033536 0.265349509306753 -1.30173667323876
-0.495868803964123 -0.339295430374804 -0.366279020261740
0.258516850379255 0.288248036705984 0.316688821670049
0.460375994400195 -1.91742240406667 -0.103879845099795
0.760378390203780 -0.456654959152568 0.171689878322862
-0.667539153171513 1.49092312354663 -0.430370107105045
0.102658985399409 1.08736081065136 0.939779806355623
-0.906249200778171 0.140442510001756 0.639786899803562
1.54308583493354 0.376073145012356 1.07816521327045
0.352444300249474 -0.207207475041202 0.248044491298429
1.14570526780257 -9.751621762719520E-003 0.906909077154374
-0.230640231560690 0.380705227702521 0.128844280372703
0.784398538085173 -0.551380896590659 0.185000997379576
-0.409574633765915 0.227914661465666 -0.437521382551065
2.89071649154543 9.122963622498294E-002 2.16339366948969
0.364680895523211 -0.252550394440527 0.343106857949768
-4.80347736620017 2.51172033886958 -0.671059944419870
-2.29289574693927 -1.77437699664470 -0.315881883025800
-1.03156083856651 0.766915423866061 -0.661938200751680
-2.66871986004638 0.430215469054555 1.40347724861862
-1.75646464218235 -0.434760883359405 -0.182816787318808
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-14.7966410928710 -47.6450358284868 -21.8341555983151
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.40485022531322 14.2392220698136 20.2097759594594
**************************************************
Configuration num. 226
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.115006415102456
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90335609556500 0.431002167431040 -0.186258094843593
-1.584923735283462E-012 9.90545437162319 -4.646625868947662E-002
-7.827399086798105E-014 1.633643062257478E-013 13.9327890123042
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.45315753889306 2.02942668940966 13.4175370357636
3.38080186142881 1.02464232505218 5.09205342655012
1.33385553505105 4.23703027121343 1.33522109751904
3.83260624437563 3.42290693243728 3.13800084536625
0.777034368457142 1.58057915881773 6.94573066999367
3.87190217085527 1.40079641119697 11.8626367250964
1.39144264418888 4.22410631553022 8.52755788461989
3.73286719203836 3.78948463953447 10.3291806982309
1.40346384091337 6.89154865889123 13.7871272024553
4.17425961861334 5.97268496263216 4.75759737467569
0.827608610006297 8.83102577096468 1.83068011298454
3.42459481893089 8.37695848624404 3.29918074792495
1.75630961967923 6.56694127393994 6.68785869989798
3.78846838430684 6.23716242456544 11.8855208238852
0.750996098435647 8.85199546939906 8.44931115246200
3.31057469795525 9.91206807755682 9.45681131999965
6.00189975353044 1.64612011454302 7.276275388116665E-003
8.37853684029755 1.35551474961611 4.59121373774967
6.08419097414741 4.31821561668603 1.40163526449746
8.77540437789690 3.11155775538197 2.02241553922532
6.03098024128838 1.90275844886210 6.59014982386536
8.56133550206745 1.25958548236791 12.1690934539887
6.04987922166339 4.72061157399629 8.23708709971755
7.70478428048292 3.98948963716473 10.9440605424414
6.15279162963588 6.76602398831531 13.7033889265453
8.93409859550890 6.21456307415684 5.09054337334879
5.77775174240658 9.05225847313959 1.66048897992541
8.34222631443740 8.44245767336038 3.11002888341880
6.24540057423010 6.97394168158269 6.28839203174961
8.63110038000784 6.55681003421140 12.0492065788061
6.05966382336527 9.31887682442195 8.33928009045232
8.15877039569564 8.91434804525001 10.1679963533899
0.850395550525636 0.512073025993201 2.25265846848810
3.33393281468881 1.92017072763670 3.65723332016379
1.14192177470814 3.55416402986808 13.8014753622164
3.49981571941820 4.39311463264048 4.46872009575746
5.25676554907536 3.64928461845486 2.63882726026273
2.84769558483773 3.89058090753594 1.94581059572162
2.20219006768862 1.10002365267366 6.24892692859874
9.56909545946328 1.83430343086691 5.51593910433612
0.235825890765772 0.551534729882454 8.04921064753880
4.57378849389557 2.55776622341660 10.9574456678494
0.872246771258849 3.02835002869977 7.49117933650140
3.35859511634688 4.71887472998272 11.6407576193711
4.67929131519384 4.44492716187812 9.14180959929200
2.30744473540128 3.40703944797887 9.65288948888492
2.39440411777283 1.84947368870947 12.1041620932379
7.595276150732655E-002 1.16970359434019 13.1689801977345
1.17619221954095 5.88661341511672 1.20753340040544
4.05839267471129 6.91709616900601 3.38145281866274
1.25554548893304 8.48298708008815 0.309949253684348
3.50961785575171 9.31397918499976 4.62766277645535
4.28038350139714 9.11505138104620 2.26727326166073
1.83317408586148 8.08425632567837 2.95117248895327
3.12619941198598 6.60441041610913 5.81741415543014
0.605130317392464 5.88507189718551 5.83346688284322
2.11092035073301 5.67238669394991 7.97810784908193
3.51964786679777 7.23359661694794 10.6672267715443
1.44882208998081 8.09334433490963 7.15333143547384
3.77463122133727 9.88009697382971 11.0000070532437
4.51761309702233 9.25598397664839 8.58938083588983
1.93338423692548 8.99683459375420 9.62615998926270
2.84356181315403 6.72907107582183 13.0791066117545
0.280475014285811 6.54218054820399 12.6035260676055
6.11907380417741 0.765625478191728 1.37679308639295
8.28115229218563 2.17683970861944 3.18838510893250
5.90237649266254 3.30306651833919 0.151857996437886
8.63050167544891 4.70089510462207 4.91454733539530
0.391422400563061 3.26936964457526 2.28901574416871
7.65028682602208 4.40912447480542 1.98533288452378
6.89144526790268 1.64977293808364 5.28040891559395
4.56548883867235 1.65007884831454 5.97634412605398
6.44723992846478 0.838025289291246 7.73247238089218
8.26172319246796 2.52545418909303 11.0824520446441
6.21456095829518 3.54500511936036 7.03109825897927
8.77452927101055 4.98503725637592 11.7001037660617
0.102961452302667 4.92344763200146 9.20109586238708
7.38018178675699 4.35308100632191 9.22718258339121
7.41568877238337 1.03067916923005 13.2648906330372
4.64225660477543 1.23328668771489 13.2907510072683
5.55858021420579 5.70095222807815 0.955140175952936
8.65811058934991 6.94686234000549 3.68274426539705
5.91224932282648 8.27742202028509 0.240583121611300
8.67075262227934 9.62190766667744 4.17488521751073
9.13291298485227 8.67178225409940 1.71140029051848
6.74422588403101 8.42676831673237 2.82446893565016
7.97756844130150 7.03605252489000 6.13840414830918
5.76182319397422 5.89926830476857 5.16852508374651
5.96348746192746 6.24022312725344 7.71824661818042
7.96618661773972 7.46666896837031 10.9473679104148
5.53945376500654 8.42241350128369 5.99249635008703
9.08713449544630 9.80302338579399 11.2713412169863
9.32870946376818 8.61008747348481 9.02907236372168
6.69872945154379 9.44835015972374 9.95263242001944
7.78110091113036 6.66667255830532 13.4741475773192
5.41819813756350 6.33841021181807 12.3591288291770
7.08393289385154 8.29373905788924 7.96644445457183
4.58822760523812 8.56928842277225 5.78214096657189
8.40560877413686 2.45519954674363 0.679863564321224
6.80161467227725 4.24929646150851 3.40463190277666
3.24257485027155 1.21512684637073 8.80020554961111
2.63852859318093 7.57083146385703 10.3576298214948
1.71415816520034 0.907359144169405 2.25911680757675
2.14878793472167 1.50176974527984 0.496977426834363
6.26611915964456 4.24023236921562 11.4060801358519
9.13077322207193 5.26531323160337 8.56074297843378
==================================================
Total energy (eV)
--------------------------------------------------
-772.403094257079
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.49665042974767 -0.671797841380710 -2.51639245538905
-0.711252790043415 0.528844680344893 0.407015619832864
1.06321380793910 -7.160943040969983E-002 0.659602856439997
-6.21766877530896 -5.491457071827111E-002 3.49247883579055
-0.670109450324169 -2.14147039640111 -3.60579583404220
1.31972511312269 -1.42926174328688 -0.295546363343249
-0.179725945625000 0.489701355563059 -0.124450686355252
0.650533251825605 1.22941846433261 -0.777488978818313
-1.37998302829504 -0.523041029930030 -1.07905412733024
-1.94888138985480 -2.24143695876890 -1.58650788742739
-1.35125700794443 -0.925051201002234 1.16629643274926
-3.19140106789831 -1.35732550172811 1.40881257317800
0.260198437338867 -0.417010297894172 -0.209360052912534
0.940649271147306 1.30625982153596 0.432991917093778
-1.47218714538651 1.56801782322663 0.419103922624452
0.165678874832462 -2.07150345414523 0.533352075257338
2.69796894217362 -0.537505593516867 1.32143790390450
-0.718239123863378 -0.933461822928913 0.130075652811259
1.29701448561556 -1.77504142725397 -0.478667099753492
1.593438254953349E-002 2.968509472870740E-002 -1.44392235011245
0.345687746618212 2.33310754976441 0.228556901276878
3.23070799709384 0.109766331352881 -1.53377188048387
0.742593035171853 -3.47623439286317 1.59203283640356
-2.37203060314347 2.47579809932774 -2.34461445676289
1.09621132766073 -0.806671091278365 0.518065853807793
0.390287667570953 -0.440129396724218 0.394342142827386
0.883254779972906 1.99489762970329 4.515500569431867E-002
0.104004971849451 -0.904061846186375 0.867003696019973
4.05893279744129 -7.810747329886567E-002 -0.219626655136034
1.78508890553302 -3.152352028019035E-002 2.12620508613687
2.49873471878526 0.435775712172995 1.47063137976901
3.70961596732651 -1.15928040653158 2.25815409135348
-1.32408630260571 -0.586598454453025 -0.152223497812511
0.270327583511369 -0.548410273530890 0.545026475178858
5.810479908332566E-002 1.40704911528426 -0.304078003591152
1.94500155647384 1.59683347100040 -0.562484199694528
4.39142658439958 0.461310439433140 -0.473056064298713
-0.680573643946429 0.276634215787673 -0.981870523021322
-0.355129775980817 8.524154652084459E-002 -0.817463932459913
1.15098551999705 0.560983635171773 1.03479008329424
1.08376427852401 -2.94918815814724 1.41392144960596
0.245816957062188 -0.888512548075769 -0.226484415894620
0.805170789550992 3.08244504733847 1.09026241869283
0.586237017804941 -0.937484508250994 -1.03999637237527
-6.911048023705883E-003 5.701469708031977E-002 0.288747485698668
-0.395260750935650 0.715514689636772 -1.05615625022831
-2.04673563104825 0.987545216645624 0.341198096610129
-0.530642962992055 0.615948902128905 -0.301064547916158
0.187405247792956 -0.641884861731455 -0.948960138133826
0.806018794546407 -1.89914199768085 1.69665553907103
0.586677644357654 -1.04971414896458 -0.114447850508429
-0.221016310266200 1.33514161553026 1.10271846321843
1.34898769491354 1.68144334614303 -3.20020825012553
-3.280676610601295E-002 0.993437902737036 -0.830379736036959
1.05089260767609 0.502701383381756 -0.176794027155256
-0.962794245967457 0.465069982024394 -0.548228236217777
0.232285534736019 -2.50195425862943 0.762874071395000
0.268471113580995 -0.259187346253569 -0.932987844465281
-1.05328903288549 0.814173657825367 1.07124344553159
0.915609729998990 1.58701552974284 1.23154353966064
-1.59532075157064 -1.33194557455272 -0.586102926396347
-0.581493694582096 0.275789425773213 -1.67893844088045
-0.366138584347042 0.259238527261805 1.87340128686580
0.413330173026258 0.486770679004497 0.913390581563060
-0.485319685899149 -0.652702799456712 0.880293504725268
-8.958785459601555E-003 -0.682225171667130 0.717788278854898
0.772117869160741 -1.46628223737617 -9.528198233954767E-002
-1.07943861199232 -2.12351108308894 -0.572076402854481
-0.638606752366414 1.17346749632715 0.130686086678569
-1.48849312785322 -0.103917500502395 1.22337457685787
2.42556009105807 -0.708346968640641 -1.54573814298314
-0.225249104224628 -0.203395911970128 0.343324088847041
9.740222346502864E-003 0.759092987524536 -0.139530151592901
0.455074424348321 -2.81578108882071 1.04529022781199
-0.908057430431608 -0.750867596802083 0.632168392705922
-0.877562092225431 -0.793960209722078 -0.945008445381039
-1.19074304801632 -0.275171662401018 8.763720913024634E-002
-4.358922750659412E-002 0.502373813770112 1.02363570136313
-1.59537791236747 0.870642380064762 -0.715822818994453
-1.50473435472531 -0.715302489751904 -1.76537747860449
6.004385741910098E-002 2.97209509432360 -0.932808429478766
0.548274230338586 1.73187212670237 -1.34173123981020
-0.791563461370466 0.452917413889453 0.573039277299186
-0.404699757588749 1.76148540901759 0.623826673718763
2.00673778457571 1.01312437588643 9.649062231573323E-002
-1.12805866496020 0.498941907903973 -1.05618010723783
-2.95370328435143 0.736378491527802 1.10325637959782
-1.63083644540686 -0.249982173975491 -0.657082772770692
-0.245412100039045 0.117537924976268 9.909498002755800E-002
-0.464141447794716 0.420573662021731 -1.17584325776076
0.607161709267596 -0.111163259729129 0.941232392155284
-2.33025358101685 1.38016365462346 7.954906506815164E-002
0.466836255779831 0.551262330497257 -1.34333029070010
-1.26356310300999 0.881632135828254 -1.57803840276336
-0.819926785120877 -0.439417675324264 -0.128071739753679
-2.17390035443671 2.644068910278087E-002 -1.27942438947348
-0.694397636081187 0.129759116525736 -0.379489289793477
-9.355684197791276E-003 -8.088362815421052E-002 -0.141285755494604
0.699436653924317 0.633667801454931 1.16202447823036
1.90223406990963 0.409322928107367 -0.173580373647374
-0.779129755455453 1.50616145183520 -0.375148873771537
0.559340786974050 -0.282691855919042 0.407747060882444
1.10080781536542 0.806631699738510 0.164261568602510
1.76937811210111 -1.38615580992094 2.46718124949753
1.22462446511523 -0.362488364340715 0.256471086843046
0.412535934301142 -0.207901453118408 0.601800242251343
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-32.5330524351260 -31.8006550077315 -21.4448029891709
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.92352420543661 1.90617532696000 -2.71530799707683
**************************************************
Configuration num. 227
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.115006415102456
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90171624403491 0.422279935839573 -0.193410057708541
-1.585848111749782E-012 9.88574948016682 -4.566263682008192E-002
-7.901247399666948E-014 1.645061684494171E-013 13.9232233287182
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.43672642676903 2.00330617453799 13.4498426613013
3.30540631437355 1.04086580937162 5.15284103309764
1.31346637295545 4.26411145974849 1.33701438648088
3.69590010122416 3.43875075322451 3.21161197057267
0.701602570264986 1.56460351639046 6.87904772390822
3.85181220698809 1.44833945017085 11.8285954332603
1.40572133367331 4.26259734024819 8.50896024103029
3.77116300258688 3.85493308674373 10.2801592694323
1.37838035922519 6.94132072931508 13.7040849739920
4.14625773991850 5.83494253299947 4.74297033511610
0.778454374486258 8.85322443703825 1.80381616824977
3.41095966324397 8.29179463179459 3.33512575805463
1.72924237075601 6.54645284222391 6.60266887752775
3.80583774213784 6.27910466340071 11.9403089221781
0.716441540207028 8.88329042755547 8.54033802154435
3.35756354761316 9.85101816394234 9.47307592291739
6.05455222646210 1.59388027403330 2.004967275162308E-002
8.37010107700535 1.32544047265927 4.57729375251209
6.15264923071158 4.29632684100578 1.35919546693460
8.75454040620776 3.07542518862666 2.03690748414226
6.00676209859620 1.94400777408070 6.53721480280305
8.65771503064861 1.21733667371112 12.1566402880470
6.08976973809516 4.55922208891442 8.21509802506990
7.67956267080623 4.06849586789938 10.8260075570530
6.15281266891698 6.73307576596084 13.6893188816426
8.87151849248257 6.10283579898579 5.04825648448107
5.82450169292187 9.14677008957065 1.59424438657651
8.31597505151458 8.38871579380566 3.11720055629364
6.32471001010037 6.99552834790961 6.25368388238226
8.69258326799383 6.58288758073424 12.0686285871003
6.12606668363444 9.35553594115048 8.42055415676518
8.24613150101669 8.85258301583249 10.1485160123947
0.652960168558720 0.610766938277585 2.24240583663912
3.28973446308635 1.89094097530729 3.59879004149694
1.19235859905137 3.62181154813082 13.6855365380879
3.61692972652996 4.39343534107330 4.55865342946099
5.12861650881418 3.59334192523541 2.47190323131609
2.86637624779603 3.94449669286352 1.79923280474532
2.13450362169793 1.08445891195646 6.23493735846986
9.60420589018183 1.82129804004221 5.48236294888778
0.305179650117188 0.473000437746529 8.08757846823851
4.68244261623158 2.57730536725330 10.9819072102110
0.839550639833814 3.16989871352606 7.36064864881536
3.46833438286772 4.71686571235622 11.5520284877669
4.67475282820022 4.47935241927288 9.09869038717791
2.31580394878231 3.45867897028806 9.60403048552648
2.23234686921952 1.93317162955295 11.9641278491965
7.471206616002321E-002 1.21393405654418 13.1348571878400
1.02532031915561 5.89696945033655 1.07467689974939
3.96101623645289 6.83459202377112 3.49279420220262
1.20139944468489 8.50348646825888 0.345490387761539
3.47053065896125 9.37868861543747 4.52752692158876
4.28841390221812 9.05826742241465 2.18809361130817
1.87831434164231 8.10644532625502 2.82691067848165
3.18322329335161 6.51799130372166 5.85658338772048
0.524395070591000 5.91091951503330 5.68074769559101
2.10070279335359 5.58187983518716 7.98106051402922
3.46089985159831 7.09476318244064 10.5511070873429
1.31632979013630 8.08910138040566 7.19027085374039
3.83525565857288 9.93993058181957 11.0031223415464
4.46571691364365 9.18820613405749 8.47286043185045
1.85284037790424 9.06930275241738 9.67428809669805
2.88823439053027 6.59629114563913 13.2725875897162
0.270449556428720 6.73314468085983 12.5431236861325
6.09674478191970 0.787991374426353 1.46058193677668
8.38969086977327 2.03276978056923 3.23600335826237
6.04576879441967 3.20769312006450 0.184616936582116
8.70140973597590 4.51554535829266 5.04376360938740
0.366420708814785 3.36320981575460 2.29511696196140
7.70986685114175 4.40726674012681 2.01123265606908
6.88647770324453 1.61789783804127 5.22159992426884
4.55150931365204 1.63399104663863 5.97664672982030
6.31206993315177 0.881634269482255 7.72917144974194
8.18902319089483 2.45645200480976 11.1939767914698
6.03249479663396 3.44834214070108 7.05434871766987
8.78074354975604 5.03548190733905 11.5679605651424
6.297821809943335E-002 4.91339420156032 9.17838864466593
7.41412365046559 4.36259709548536 9.23823661194282
7.37156083921164 0.941507617275056 13.1561783386199
4.63639465079588 1.14620157040924 13.2806262953424
5.51958821128887 5.75603179599921 0.872737186242182
8.66903999663413 6.91150633233130 3.56878239371107
5.85956319552352 8.24244217272118 0.179330393144157
8.56238195720772 9.59810898320287 4.19347886921605
9.19034210012768 8.76647850332193 1.74594711895078
6.64309276592216 8.28454564469797 2.69432960660142
7.80051604190882 7.08867783475147 5.97603154005656
5.69663330071928 5.95081355021227 5.09201463686541
6.10078508243394 6.18074153651914 7.71215234699481
7.94377223989285 7.36804430148185 10.8827963441451
5.52983567590668 8.48870773330581 5.97466289507256
8.99288856257527 9.80149795989182 11.2216435371334
9.23194221450736 8.63881336107118 8.90034189131496
6.72739354929098 9.51081075176065 9.91979100346547
7.73698863184807 6.70384688655834 13.4456217330313
5.40519599977027 6.38020155548719 12.2425734004971
6.93004142865096 8.31436112929019 7.76913942468252
4.61753346986419 8.37650058598622 6.40258621120882
8.50200060934320 2.44579313954910 0.839239080944136
6.69817812313390 5.24153400223904 3.39432356986161
2.92562745446370 1.31189776428594 8.91828903707621
2.53231846676262 7.41672973001876 10.5815921416531
1.50641978858241 1.11549888414080 2.51416646315125
2.11138857108579 1.21175842135176 0.733698262714642
6.37896412438826 4.29230335155067 11.4658212823892
9.01343891151225 4.92675063753491 8.79960477424633
==================================================
Total energy (eV)
--------------------------------------------------
-772.440360065255
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.21512017541167 -0.270642871275336 -0.556638749008712
1.01896295790388 -0.685542814895522 -2.03543903155089
0.767403027690126 0.681908578041723 -2.38088237297317
-1.05650962902969 -0.282989338447737 -2.05808584474636
1.15749799503195 0.734179817922839 1.59982920800855
-0.481567642716990 0.806121137639275 1.62399935239135
-2.63654438332960 -1.59678789652787 0.416814073191847
0.381008171795828 -2.12687437058883 -0.779633688930388
-0.845425059190909 -0.386204909728034 1.99270729297442
-0.963630578799541 3.25864285093653 0.335188299880115
1.37307148363776 1.78442208190368 3.37269130694658
-0.387577387037267 2.83797041689437 -2.09159596208945
-0.411969364106221 -0.160721881120416 2.26667659053021
-6.732299957348485E-002 -0.679128178200782 -0.654821525279775
-1.230227597791196E-002 -0.437753777556393 -1.55655993662862
-1.93665592624932 0.244028864415644 -0.943362563291186
0.705592245323722 -1.57665629197338 -0.686049253956870
-0.605572620892640 -2.19104494975341 2.95185736811213
-1.53155927175525 1.774446973052291E-003 1.09514533260215
1.51149977363433 0.530922258615079 2.65656697416336
0.304922586629482 -2.05901410544476 -0.566716312847897
-1.43796131138247 1.35680329162646 -0.556345749706925
-0.928550500293632 2.02180791996874 1.59483255117543
0.360601120111673 -2.25480230426694 2.20952402134657
-0.371409457137739 1.36461005051992 -1.98153061033486
-0.360956371762538 0.665373823027022 -0.573038097083384
-2.71135237362053 -3.68641813162508 0.118351807653910
-1.68197167460070 1.36107046405762 -1.24343225129703
-4.18787609749016 -0.236858314303341 1.22503848719968
-0.881044650961758 -0.720653955381876 0.520045852771573
-1.16594347445134 0.343466158321439 -0.465329447200671
-1.26921997234574 -1.10308429588802 2.01686547244238
1.95337170133379 -0.246085824913678 0.370418240198469
-0.452365350782003 0.336688699350260 1.83316772554312
2.662663618172934E-002 -0.193055997022178 1.67050406683073
-0.782128090908393 -3.30895469838325 -1.52026885316634
2.06079084979956 0.831791906347473 0.736656579838200
-0.704298520094119 7.553872878479306E-002 2.10077885377413
-0.458376364511268 0.258684061680423 -0.157715261855510
-1.18821497035300 -0.135852459453620 -0.468362449531062
4.299646232876733E-002 1.99585708563922 -1.20103882878545
-1.37522009184871 0.424829722741793 -1.04655398968964
0.427266085110373 -1.46194521483104 0.157241044156810
-0.104605630727821 1.68215543703993 1.67983515242331
1.55434362961095 -9.787312256461461E-003 -0.658043416450591
0.825677733426750 0.280454514903332 -0.228326753226090
1.89027567848612 -0.633329593267822 1.47574947169736
-0.337156194280133 -0.265410920676455 0.701273470508456
0.274387172344217 -0.784509455115864 -0.244073363661178
0.671799473964839 -1.86847579383324 -0.119825844875337
1.31598540502607 -1.55213127761503 -3.11732880510319
-0.585388901221645 1.02698611013570 1.75940512449445
3.556074489953240E-002 -0.197237381700933 -0.655553134891372
-1.23373956223150 0.722198946321648 -0.338022418899986
-0.581788134736594 0.675408739343389 0.722269865089980
1.43388505684083 1.19034073674650 0.930735379713335
0.647781109074084 1.83393118530488 -2.63455207450302
-0.292788016869207 0.192023798496287 1.03527800002622
0.148523545160547 -1.52606250394764 9.124090098495864E-002
0.664041877231598 -0.658337282437127 0.100652915718611
0.338046885927898 -0.657809693725618 0.349072390887838
1.15502105305418 -0.427754283054976 -0.273224179837548
0.488497917846130 0.532809506089613 -0.887635142365330
0.488649712041466 9.218155576556925E-002 -6.299012756596478E-002
0.896122153839613 2.47173602753888 -0.673814823482643
0.105116379934013 3.27288138439304 -4.39727675312741
0.839073470279315 -0.154338430055424 -0.791982646451274
-1.34782691153955 0.640029241373272 -0.518522411106569
-1.34190206172183 6.974758608898561E-002 0.521321266850712
-2.23314385293702 0.534122851667412 -5.276353195467372E-003
1.39050361447990 6.778852932909481E-002 0.211591045495827
-1.35151849649015 3.702038326473926E-003 -0.399244085919159
0.743557184899328 1.38103992785087 -0.356437000092650
-0.493796842023321 2.03919091094057 -1.14801458597193
0.552513998234097 1.15280184113379 0.333827045740321
-0.225280444966768 -0.336996312676433 -0.100669457350668
-2.46616327752554 -1.18054538634780 -0.374681132162339
-0.372947764052647 -0.170216159639219 -1.37997761987861
-0.398318157767727 0.686695045444458 0.175898245915638
-0.509679290494751 0.596685787933802 -1.17591376202965
1.11039021157865 -2.29407004368236 1.41573815338202
0.659468930887566 -1.37353421382426 1.21961646122542
-0.464111176912666 1.96138606812440 1.08750283639009
-0.252804925881876 -0.185218455744737 0.379472688335796
-2.16408165697816 -0.911243929610192 1.30576236604470
2.97901906791854 0.613455006176895 0.656046199192989
5.60788258600275 -0.481060527218699 -1.39805455378083
1.13657747534438 -0.563827941263262 0.272837793797301
-0.184947975670439 -1.42754449959093 -0.689857631360871
0.263743237480388 1.75577671071192 -1.14413154400304
-0.637258226223819 -2.25841450880604 1.23979094594411
0.202008100536906 -6.311185779606757E-003 0.199202326154435
0.436264887851392 -0.175642669432575 -0.456379809245971
1.31855466980518 -0.598463836682751 4.206369759188271E-002
1.66308604487383 -1.00607027488313 -0.803383536882299
-0.247041728007130 0.462370074473841 0.931936836984647
4.842629816810218E-002 0.160997613527235 0.547451712265682
0.946931943419633 0.484863121031571 -0.798415194365863
-0.247796759432308 -0.777227776639089 -1.75514797544956
1.20453137998301 -0.518535551559567 0.628849708776299
0.565055070087642 -0.892947652817000 0.402264021499334
0.222101483179305 0.186582235451077 -0.477066283563768
-1.53465670992984 -1.14880304607272 -0.500200065448132
-0.261986166106006 1.25777870071944 -1.73156641360948
0.119405915253377 -0.111215796846448 3.131469713454670E-002
2.53327008979558 0.936228656470880 0.484218147065077
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-29.3654915801222 -44.6982398355059 -27.6301158064204
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.31666162729693 8.80004638128612 4.14270753818208
**************************************************
Configuration num. 228
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.115006415102456
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90280238746546 0.415739706056546 -0.202463310107772
-1.579010526866027E-012 9.85138023501521 -4.081401449903321E-002
-7.809195556482378E-014 1.632696725625641E-013 13.9216728075336
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.49532055447259 2.00550915226438 13.3081815274895
3.38265201596999 1.15192525671650 5.15136126189257
1.31889216334503 4.24545364465984 1.25884321836068
3.63641083346459 3.38488044573873 3.08499414981391
0.732628048080744 1.60732810083349 6.81061838154687
3.89692376804545 1.41428296869474 11.8613171109103
1.28712809108578 4.21271272081768 8.50164216755245
3.86447286812986 3.84823259805907 10.2890132519132
1.37663414060017 6.96185442603890 13.7028098068003
4.09055216128373 5.83406229531493 4.77114201633199
0.791354480310194 8.93397865385933 1.90998181168573
3.40253360996794 8.35344840768975 3.29392288310680
1.68593607803078 6.45436176594671 6.64982397541964
3.86465972972752 6.35839240325083 11.9920846926761
0.636049865625991 8.90726658462576 8.46481516923020
3.34174062875412 9.82101206120995 9.46424127846207
6.00583635977622 1.58558066824358 -5.690681573369169E-003
8.34593401344602 1.22580653333983 4.63089736915527
6.10164095845337 4.21370026068228 1.45728780034972
8.77228867347173 3.07296608318887 2.10339833817929
6.01451965081092 1.89713452041727 6.49094782845825
8.56219729618215 1.28649770777199 12.1102677732619
6.06180004722252 4.58180214964117 8.25223476329888
7.72227396031587 4.02898914290015 10.8056045520192
6.22727774706283 6.75948060274402 13.6159130329943
8.83257668008823 6.11779672150221 5.01127930281353
5.73494525065741 9.04550219081703 1.53964949532736
8.27966851996137 8.40242967901852 3.06812083049913
6.23913794672889 6.82353920032652 6.20872910287889
8.73071299855993 6.55509672867029 12.0754316633096
6.08702775288180 9.38571249947089 8.43805844417125
8.25752924580505 8.79517509459083 10.2133687344666
0.603542135228864 0.623038925737922 2.35098117253109
3.26164521825764 1.89919226669949 3.70870424051039
1.24505014233460 3.55935118371589 13.7188604784819
3.64578188835122 4.21738697291878 4.48867765463216
5.11667590960406 3.50967410657526 2.44555568506114
2.80769803857614 3.93174632694801 1.84804650801025
2.15975027752215 1.26349222401916 6.24405105993254
9.54272567896582 1.83206127336602 5.44671351342527
0.272293586523524 0.497684247965642 7.90415029392663
4.69649799966265 2.63979796423972 11.0381760744586
0.765458222184212 3.09132035225149 7.37581946679637
3.47926193837607 4.81550623034616 11.5669052679623
4.71282664515436 4.56459097717272 9.10724446813519
2.34204503493193 3.54941811209408 9.60285680695137
2.33183084065740 1.88776910633687 11.9903083607047
0.110183880150706 1.14504035856254 13.1001966581623
0.935422103073289 5.79520630851751 0.928185934919613
3.97162971507354 6.82359189304547 3.49382011702075
1.21631431184870 8.49475769821229 0.270847053469181
3.42822842732390 9.45027350882518 4.54756501570206
4.22004942331809 8.95617160365960 2.02678341807212
1.81346772485005 8.04568668976393 2.91064657092268
3.18762909907133 6.55574449578364 5.82767555895415
0.509819295746002 5.99402904956471 5.66272675405359
2.03127710255005 5.51268966430069 7.90182734448827
3.43748033979763 7.01431963814093 10.6287795236478
1.27112887959312 8.02251144718381 7.20368973352640
3.99381562662425 9.88164341915584 11.0079477688324
4.44577287896778 9.00319651767156 8.53226313302344
1.85883636120689 9.05858651771904 9.61144605095002
2.95349157768561 6.55353476042898 13.3939572035786
0.261938856030534 6.80630571576274 12.4626243083640
6.09436343100552 0.869159894216778 1.49066295596586
8.51652452831169 2.00809274372522 3.25889140071520
6.07765464838298 3.22729587659089 9.955135783994268E-002
8.65111019871348 4.51551360952784 5.08674525775054
0.308573750877240 3.42324066010440 2.37422529459864
7.58473155422334 4.25874943022877 1.97672773975859
6.95036931780615 1.67684930476603 5.23704352863351
4.54912008439905 1.61319988934299 6.00151228589205
6.33065998784102 1.00169632300917 7.80084266390900
8.09903804940232 2.55718132663341 11.1777814681546
5.95712027825832 3.39813211676081 7.10860092588076
8.69309075861590 5.00637982668740 11.6430390867312
9.80624126353312 5.28086148477615 8.99529756370727
7.34700379915736 4.22213585893908 9.21143852723062
7.26546069186419 1.00768732576467 13.0642070268108
4.64338942286582 1.06197665784686 13.2066749600055
5.59935086882775 5.67592315519468 0.935089762179753
8.72843579366090 6.88948624632357 3.58122431292906
5.89542018800474 8.27795836453926 0.170790383758480
8.63024035800211 9.45711735457125 4.31557690613444
9.21054594413329 8.73524451432186 1.88647531128464
6.78292018297083 8.28340270064310 2.57208875511828
7.92860022640877 7.04330896667735 5.91678980071592
5.65047285532283 5.94810992133403 5.04312050447492
6.16977426219565 6.05740542347732 7.62134716437582
7.99808574017570 7.31611440898037 10.8427955615629
5.56880767996933 8.30440861427794 6.07761347190499
8.93522705433945 9.76264067754821 11.2610431118992
9.15628793633734 8.71019064343383 8.81773080755720
6.80653288480426 9.54163431165279 9.94261019827722
7.82967078765647 6.56213808194966 13.3913126289023
5.42904350480284 6.59061352613677 12.2479083498060
6.83374005492879 8.29224797429729 7.86539916798982
4.57225029763815 8.34851835961410 5.96353578797377
8.75646601004344 2.72186088147982 0.666236356176205
7.03041247243990 5.49624737009121 2.95329430064234
3.21198523292045 1.32316901303740 8.91036168834830
2.78835873612109 7.73631306940589 10.4881489148456
1.35027340562056 1.20922786971485 2.62326263711606
2.53223687565879 1.49081196703945 0.662242104105428
6.50633820451890 4.30359951113680 11.4547900330674
9.00894685133535 4.58122135775775 8.94415466063387
==================================================
Total energy (eV)
--------------------------------------------------
-772.441188910507
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.422122725320410 -1.07226562849276 3.60822188177060
-3.62331973638152 -1.98570099552794 -1.29322751255700
-1.33756544899283 -0.310578682738401 0.798276891658564
0.671187055186941 -0.469889326996788 1.63225877389927
-1.56743894343604 -0.583700647170621 -0.222030646890616
0.296479775384189 1.02311241179104 -1.64572189447676
-1.13543613150581 -0.761496728826825 1.20218536979343
-2.06455521891715 1.23552778610061 0.467905855675107
-0.237641277130378 -1.71185687201585 0.180657064462851
-1.18905714269150 -1.95129471316925 -2.20113660507199
1.04353655710485 -2.46230092450301 -1.15206497421081
-1.16322128214336 -0.490132062124643 0.352382325611215
-0.244002712339551 2.52218293034370 -0.575481342509977
-2.14798010121269 -2.17377894557071 0.517198773638325
1.18492652490605 -0.937685728047480 -1.27221605041902
0.484893520213485 -0.479009242305007 -8.086227233943116E-002
0.862181669248448 0.307359838275410 0.489229957120386
1.29173294936575 -1.00890506602098 -0.494407705062354
-2.34123517503697 -0.419280998995923 -4.04764851976670
1.32792832252266 -9.893219876120979E-002 -6.791141086400571E-002
0.522204980796301 1.25474931983602 2.15090153172954
0.719715178192824 0.179426861903095 4.198664585154992E-002
0.432718820978569 -1.42495868132996 -0.851070458226017
-1.60685306261494 1.38281926625312 0.623224334778462
-1.048163325066703E-002 -0.717147241068612 2.09816656875463
2.00096148985192 -2.47684064318574 8.243805531725604E-002
1.26629807213874 1.88097683362254 1.42526582143669
0.694514952738346 -1.44528860203371 4.10093592100712
4.55325202184609 1.68097765409372 0.742055924034286
-4.591765431490068E-002 -0.748761827525251 -1.74288823145011
-0.312500397454764 -0.134244729427700 0.772600043769717
-1.28784611198626 -0.332166662594779 -1.46790404163680
1.38610984647225 0.776414795568131 -0.258673699166443
-0.410801925685748 1.02317327805140 -1.35345490063402
-0.446155835520924 -0.358275879009411 -0.497292679267599
0.188636707276229 2.58872117896432 0.154680945248954
-0.188486876291784 -0.720082577188817 1.74707652422445
-1.24969222589271 0.616279205842229 -0.254806590786403
1.91757339389638 -0.511020362876068 -1.72239933638875
1.02065587414188 0.276652938874245 1.05044998502553
0.223313725499644 0.635133424155523 0.704774033802079
-1.09918917204047 -1.12490416881816 -0.417440317249855
0.568159972983731 1.63491807475793 1.46988812231060
1.05558243140943 -0.560594594361882 0.142259735979953
-0.367993166550298 -0.307470242576152 0.837050585897652
0.674958899791544 -0.129032076876340 -0.322744564219297
1.64273786095459 -0.377953690067068 -1.61236301687914
-0.832772418781093 0.610607155484866 -0.127456654759187
0.334230578632795 0.558350944741858 0.192017021585930
-0.266680134104910 0.889103298527185 -0.786129645528477
-0.210016459030622 0.848833453548541 2.42369437890809
0.375523707193769 -1.21270406460381 -0.106376220472904
-0.797950216699675 9.233888687372875E-002 0.510827892112347
6.781316639151347E-002 1.69920892757387 -0.795508919657487
-2.49314778064624 0.497179672065716 2.56747284029778
0.996627493421189 5.905713261119387E-002 0.335507923306860
0.306249791597399 -0.274379182510547 -0.279999326175835
-0.790044067113451 2.09215134484803 -1.18783637906973
0.382986850831573 -1.27621894905863 0.307161194759202
-0.960625557117017 -0.324957995015079 -1.47722221837297
0.439332675973984 0.700565627534587 0.436334629776448
0.265743036962643 0.149950945928706 -0.428940625035046
-0.252208240563104 1.03803429771418 -1.19667407411872
1.95948657616128 7.720168474686022E-002 0.990159958515477
-0.374743576165424 -1.65310782875895 -0.696515779915642
-1.10869534542680 1.13542837133144 -2.16749058768984
0.142683688923642 -0.492631153519654 0.532529453348092
-0.815754561772499 1.21018011120355 -0.934811744353947
1.14376582402357 1.44141670923279 -0.715503769535288
1.09282753568096 1.83437354273746 2.04599584925812
-0.316964722677458 -0.456120034978593 -0.177041785806616
1.36438009295245 0.401386483890695 0.893473976166267
0.142246211085487 -0.722051976850366 -0.138180350274582
1.60901998372210 -2.79926644150374 5.861737755841946E-002
0.415955860410950 1.14589262691742 7.700648889029006E-002
1.47606209739315 -0.446351618950568 -0.526447589633568
-0.555029321633925 -2.59642846179434 -0.556493072942689
0.930108766672988 8.202591371571252E-003 -8.723972571792170E-002
0.742699787634715 5.096314225812077E-002 -0.111789844412683
0.499958890352932 0.384720454474690 1.48970861143598
1.38645049177205 1.38511055634279 -1.19550035171322
-0.739711806363395 0.539705807989083 -1.87942398139791
0.245939871082057 -0.576621345836011 -1.20059050268768
-1.36598522028085 0.717607648804947 -0.380069393240963
1.58601096253806 0.895846521555975 -2.89459757036992
-2.13193875910871 0.836040917835118 -0.358202405721821
-4.04447536379391 0.915513324006723 2.06614145019279
0.410371136921904 -2.01760968540529 -0.713489518613895
-0.314495247078670 -0.181673407945095 0.351621315077197
-1.061715192344569E-003 0.768654913168913 -0.359626955123092
-1.45557514378549 0.420283194366654 -0.246901976909597
0.822669577024598 1.55324206005834 1.32453618334603
-0.152186979725895 -0.324068986917452 1.29667323980825
-0.171406291884347 -0.579731618195357 -0.781284059762624
-1.41890811564770 0.456058051577709 1.75304021516586
0.231216240780175 -0.310526970673795 -4.863408376484278E-002
0.343268847239981 1.311519581770934E-003 0.155047881551001
1.08561542664369 -3.050945034912493E-002 0.116355321368206
-0.495044253196393 -0.582333564991454 0.307675061471548
1.65878845245881 -1.00698971835763 0.161857336440700
-0.204325706108024 -0.186896427899519 0.183692909404308
9.928893445172240E-003 -0.353648112336435 2.581492492243937E-002
-0.258283826673643 -0.427903625940721 -0.204060725118616
-1.78035990283488 0.352602878993206 -1.83487991067750
-1.44155497473997 0.247391361269287 0.468569386401105
1.78172946474584 2.08545466870968 -0.354548119504560
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-3.99933373469141 -28.8838044031651 -1.45839581204222
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.85829826817494 5.32427397342613 2.83704459601320
**************************************************
Configuration num. 229
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.115006415102456
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.91111231890673 0.409177454089866 -0.215600713090134
-1.557942186789442E-012 9.81197510760409 -2.561869326715837E-002
-7.812211360566639E-014 1.594259678874032E-013 13.9217552455060
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.44836999064697 1.88401604024615 13.3309640233329
3.29770181861831 1.13200805426574 5.05511249914712
1.19148665792655 4.23716273362034 1.27516876241194
3.70205350175826 3.35565085277700 3.10642154900295
0.748408532808417 1.61042277993848 6.80353175619954
4.00132496652073 1.40683522560501 11.8569205201907
1.17198931423304 4.11482981195635 8.58555006439032
3.79417111745274 3.85979997443428 10.2346304697033
1.31758543703976 6.92814919662076 13.7954778388565
4.07565384002493 5.86992063603869 4.70988781470915
0.797806212038867 8.88398058673519 1.89017556960781
3.34220008035603 8.39489260266680 3.27355956548608
1.70882498657874 6.50776106454718 6.63906484595957
3.79917752530672 6.32872071186448 11.9615743626171
0.648892797613163 8.79422824705597 8.37639791238598
3.40065144675563 9.76390626308512 9.45834751175611
6.04803472126368 1.54180912120330 -5.270834984569723E-002
8.43764081102289 1.24720507590497 4.58238827392831
6.05152504206174 4.16419489671988 1.38864958364156
8.84663990492792 3.01220673569951 2.04902684064416
6.01838536494663 1.98822832531897 6.55220092681708
8.53939855002023 1.33818606624002 12.1336485113375
6.11766323405976 4.57033622251265 8.23994378089563
7.63758499534209 4.01219137951088 10.8737841485780
6.31032119614875 6.69230988440777 13.6337468227944
8.89796063773339 6.09798600048790 5.02331101215712
5.74814855540522 8.98959520792750 1.48563475346755
8.38392425809472 8.36982278974413 3.15320077359283
6.32913565555634 6.76514777300307 6.15646560986161
8.75165680965804 6.46937255920275 12.0808781947630
6.01117619870399 9.31025233876406 8.48604656325622
8.23799162450928 8.81649579126915 10.2220861191762
0.696809495613279 0.615621312757299 2.49278002878100
3.08660757425149 1.98918898430614 3.70159309720906
1.23385659210732 3.51735854690807 13.6506668589543
3.66770197472021 4.31323372073463 4.38438586421411
5.23629645383776 3.29738146598980 2.45259706781155
2.68535524524076 4.02350125696145 1.92499278293798
2.14234541176339 1.27641107404764 6.20001173240582
9.50304494525966 1.92595239397619 5.46467232061074
0.244789421788615 0.477134153194114 7.92866605095311
4.53783426586803 2.60398880478125 10.9141053355274
0.721172109758440 2.96930849916544 7.60091088627449
3.54701871326910 4.77544210622966 11.5872740732583
4.82327200132241 4.51179645314245 9.20039220730596
2.43641069637409 3.49594786302046 9.48006404550915
2.40215431960248 1.69624662418585 12.0501055181733
1.864427622061965E-002 1.16337830425102 13.2379903406826
0.869207781276522 5.80834488486317 0.889134780516950
3.96378305752151 6.86837470209331 3.47222288222489
1.12648910633798 8.54900099091989 0.334823705060532
3.49373718735869 9.38942356582826 4.58073541917770
4.17216364399953 8.83436904810904 1.95881330563855
1.77857294150768 8.11321675242767 2.87675252740921
3.09904194901596 6.55322391305156 5.87336642036290
0.553494631388375 5.97864447290189 5.61696499140716
1.89930464523088 5.38857171746490 7.88998784741622
3.44596957436053 7.10714512105800 10.5732714479646
1.31294273855180 7.84591646749921 7.24160473791679
4.00790953259944 9.77794943661179 10.9956465265614
4.49967638693961 8.87819500584368 8.68348203126422
1.92169003751928 9.03668855872122 9.48945816302243
3.00416309061483 6.68902194756447 13.4584283904662
0.328911929879049 6.79215242634879 12.5039131292859
5.97337660629368 0.782374436603921 1.36123747109010
8.46947673006261 2.07311825954059 3.26324672755063
6.07881081387047 3.12396475077924 0.103955461480711
8.59111733483307 4.52540687886115 5.03282101317851
0.245914758873477 3.63440575601047 2.37190894183848
7.60767946513951 4.26600916386923 2.19229908913146
7.03153867594246 1.65216017366077 5.28050728143861
4.54007656802866 1.61305151236465 5.91634565396860
6.39034997619902 0.978027231132721 7.89902680966993
8.20666897525670 2.44385989643892 11.0111974789889
6.04881168579341 3.44088077952980 7.10262609253674
8.77612612417603 4.93117655233566 11.5869833367228
9.72807828428042 5.09774662936550 8.98827826049562
7.39349342523022 4.07568375991027 9.20749394573789
7.26315566440482 1.05825129242532 13.0043041561710
4.65728888393975 1.01958384981962 13.2093202371068
5.89989396231511 5.61413458822730 0.823810559423414
8.58012547109078 6.77213493893329 3.57730417904074
5.94931464193555 8.25848369804482 5.134064052454551E-002
8.63171920860533 9.45414679884579 4.31453744185026
9.20417958257138 8.72335415275562 1.83018564559147
6.83984598231326 8.38148733420948 2.56189248050212
7.85689420685699 7.09560143747736 5.94756573778950
5.66470524012432 5.68095093374122 5.11904198496070
6.07071353808846 6.00900118515005 7.57360303160088
7.96277789787330 7.25909620255249 10.8306123401634
5.54031055968438 8.15736276014218 6.08584296783184
8.91025197345245 9.79713927037284 11.2993096315327
9.12236180784068 8.67626988964845 8.86536339808819
6.77759527442207 9.38862477391410 9.93699419154920
7.91672988772321 6.50766944095371 13.5264717770542
5.39641758465614 6.71339508666049 12.2454012465007
6.84422609026846 8.21478635109467 7.83193018441294
4.50321222947368 8.16405845932826 5.73531953282406
8.62419048107298 2.33450300649595 0.737273350485498
8.14341048690343 5.10956012961171 1.93925126696005
3.01588939683090 1.41548719588654 8.96430301806798
2.91503381330170 7.91390155056249 10.8965946742410
1.57929293071543 1.13027618703287 2.51779884253578
2.04861954103337 1.31190849423819 0.592356078838598
6.34938795096044 4.30593343148997 11.6318334833193
8.96941008816060 4.80618794381604 8.48989154561548
==================================================
Total energy (eV)
--------------------------------------------------
-774.428503073275
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.183334664738513E-002 1.18054497254697 0.380285637238196
0.170606414001790 -0.185641215259982 2.26029682166488
3.06026431526497 0.623772473998906 -3.24458679895605
-1.10879368809374 1.86023883328643 -1.37598601355834
-3.47474733099599 -1.25698054417567 1.27901922309837
-2.32413927230834 -1.47325957621621 -3.35778845836837
2.14677196077190 1.17852699724644 -0.103418277446673
-1.678425429235325E-002 1.31088399656272 0.555965534175857
2.41221433578833 1.91138079844698 -2.11346322447515
0.589835992290700 -1.05293089662384 1.65397250950704
-1.44121040349756 0.550632984720865 -0.558182943520339
0.414219597083491 -1.68090578887672 -0.272212951519195
-1.06983817351554 -5.74225329805084 0.199711522235205
0.436237237266163 0.332449316424490 1.00755614983846
-0.107214507294055 0.899407031405363 2.31554354492103
-1.92497286774318 1.27173576306898 0.123657322208359
-1.31368904500733 -1.21160341907028 0.685356637931828
-2.10160413952691 -0.507653018627725 1.82576069871664
0.885917924182785 -2.05937709621761 -0.566522895420842
0.444874291316978 -0.518379156282727 1.16859578708388
1.01122456483516 -3.89105200725135 -0.576121247656432
2.71798684758468 -0.613604672735321 -1.80429336523972
0.139411976947523 -0.763130733560886 1.18725510677678
-0.492241685232423 -1.23379981455771 -1.05832580077705
-1.35923062073332 2.47413894312018 -2.28692136905386
-0.794984893190570 -3.15519362303325 1.27301751286609
0.431875960703043 -0.424925016695596 1.24119408976996
-2.01224982945932 -2.18944938168962 0.156090709236712
-6.722073742798014E-002 -0.954480050560339 0.548062847551989
0.344452886312891 1.50762758297585 -1.61558044612713
3.72419280660694 -0.747487277129655 -1.14515147100868
-0.239537740234095 -1.60864207774955 7.692303663569737E-002
2.00760499586127 1.26130600788585 -0.694762770335658
-0.232101274844180 -0.579022709639285 -1.21860109120858
-0.388561163550235 -0.102448983833520 1.69106604144620
-0.223310405681240 1.06783101292900 0.285155711944871
-1.74797958668942 0.526733543151075 1.05595602853728
1.28913584671876 -0.705244066430022 0.794299405739134
1.96344134501787 -0.752144029177402 -1.99117701149160
2.96171763914521 0.456048445352735 1.55195635718544
0.778501869277319 9.589486676713074E-002 -1.02347365383666
0.918785725934917 -1.38651530573878 0.494028596565724
-5.977827752887283E-002 -0.241164549789778 -0.821751444000065
1.153173934064871E-003 -0.206247528004617 -6.555609326839892E-003
-0.230252643590954 0.216884875303362 6.618636763371362E-002
-1.63895647890199 7.779894636365907E-002 0.175380796027619
-0.410069335130944 0.347055731346145 0.252900465058416
-1.75005380950289 0.154119217012554 -0.766864590127590
-0.315559054358839 -1.68209806050987 2.23535636196145
-0.404606998216395 1.11086064028980 -0.392347953988491
0.856487312408410 -1.40580187693550 -6.810408922326096E-002
-0.398802300546433 -0.881908786231966 -0.910265335070962
0.493205827809851 0.743763801796194 1.576902731670941E-003
1.46389118869449 -0.242477205475163 1.05782233829888
2.03746913963961 -0.292759478668508 -1.37324269370509
0.820740275549782 0.909157113791422 0.257076526943163
0.218397772544460 1.05450636570230 -1.46420536325854
-1.57117004130658 1.31760356813254 1.63767203888823
-1.36342484090377 4.00653086175735 1.54718388058747
-0.252529346036540 1.23509742822644 1.616295330550850E-002
-1.20064691708571 0.107779231120710 -0.992979973517013
-1.00727884173682 -0.500077802879671 -0.679812294803549
-1.67062220549515 0.111630621340835 -1.65855398147682
-0.816432906641749 -0.919198702888584 -0.200695670538343
0.681444337746205 6.239522786066934E-002 0.681077159742606
-0.393417921722004 1.10803533161795 -3.21545334464137
0.494986998837019 2.08312793068896 0.638122233095352
0.112262607612241 1.82951897375364 5.345568654633904E-002
-2.66419538650291 -1.58470488953595 0.695136456796784
0.593034962251053 1.20260330566225 -1.59182205028931
-1.28957901214270 -0.324908457756355 1.01801242633364
1.25691205161926 0.498062044475434 0.318965990203544
-1.33793569095612 1.01783577931741 -1.95064142387673
-0.293617201546884 1.46660636617334 0.359391678036378
-0.143046072927609 1.20110032909183 -0.177773723404941
0.381254528612361 -0.123687695466385 0.331960919495305
0.735388133311882 0.733202149292315 1.45525169716277
-0.487986472023096 1.05568392477653 0.631912972264726
7.856441088145212E-002 -0.475503387793379 0.555769728223830
1.16885599137634 0.703611167638629 1.59506171541935
-1.25187261645568 0.329451759395436 0.931301488007000
0.388053634444824 2.22662118807783 -2.10375483407096
0.332908551626616 -0.179073188938136 1.29225650012825
5.986244272925266E-002 0.441493175387434 0.296667256859151
0.721163289204888 0.259529465313710 -0.520414466233580
-1.20519230793813 0.525091627173492 -7.439116819948494E-002
1.91522067456063 -0.396069529842950 -0.269773106189235
-1.31031554953288 0.526227682423143 -0.705579103249467
0.521261532956053 0.143786107804800 0.829609113873376
1.26940841069068 0.637102957401616 1.24690780251529
-4.52207012889554 1.46111086979517 -1.81422633249816
0.561459802349669 -0.171054496656551 0.469108055995000
2.21092141853310 -4.795157611472070E-002 -0.557754599357188
-0.859789210261099 0.465918313316950 0.310263471546899
0.417521730544722 -0.106143232853105 -0.906358953543515
0.207888615973071 -1.86408616180406 0.907431222089893
-0.511607623236323 0.977890879719845 0.672248827832967
3.54182399808759 8.470936594912561E-002 1.43796709176099
0.198317213780160 0.610162660334086 0.593657139547878
-1.09904190723229 -0.596574744513864 0.981334140437640
0.938711947294379 -1.67549901348227 0.329383145856956
0.620162386381958 -1.02186111888125 -1.13107141479214
-1.43803438858337 -0.836572486708270 9.942390423630756E-002
0.575559799900302 -0.180322006582916 0.374105072225219
0.738935839644391 -0.306831656165032 -0.523964610496627
-1.13831180216926 -0.463373858089218 -0.229118120768210
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-9.69147339073668 -8.719577280519893E-002 -1.90634880376451
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.63238673690159 -2.20973366425431 -3.20875105797923
**************************************************
Configuration num. 230
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.114926882947539
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.92553780492989 0.407312599366387 -0.211474834732499
-1.556793792686735E-012 9.77491582556077 -2.020430971406098E-002
-7.803706013135683E-014 1.605002152133290E-013 13.9252741908941
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.39376560927946 1.85713695825395 13.4024788957483
3.30169700647720 1.09511839083961 5.08696519521421
1.23998809019787 4.17501574435579 1.21609716786256
3.69518589161821 3.37806655736199 3.10200527749377
0.737123252888204 1.51939499192845 6.85130224529848
3.96043061361832 1.35167285376550 11.7915940210121
1.22081191561192 4.11008576065890 8.68942836022213
3.89137308560826 3.84966762499544 10.2892502963417
1.40287586398036 6.92906095566376 13.7631826702546
4.08858362184676 5.84172008744893 4.76904223998049
0.743833939195071 8.84897508714952 1.86351802699196
3.37480343613001 8.29572109052185 3.33820235520796
1.71553110801977 6.39844486858196 6.63063583019676
3.75401009578023 6.41706654316991 12.0103939417769
0.655187209560830 8.81042652551772 8.46138081987308
3.40015481432412 9.72635424776713 9.47040473118019
6.06167515893275 1.47945064039092 -5.673854071796067E-002
8.38238658721217 1.28255336366741 4.60520372714081
6.15720472650730 3.99358157909222 1.35044862531686
8.92486765110278 3.00483153985614 2.07112440222174
6.06143090827848 1.89713953268006 6.55947419539036
8.58496465064060 1.35327297092266 12.0546354680567
6.14844330422977 4.56858172320982 8.29689079678831
7.61103743504029 3.95750081824308 10.8105597743950
6.39746979807262 6.68714050469577 13.5494670368691
8.95253586558415 6.11373056282951 5.00496897246753
5.75386596008006 8.93392708993830 1.49142464808382
8.32803306048516 8.22861754547680 3.10408001778814
6.24166638692365 6.63424170628194 6.13959386228414
8.78155899417371 6.47694333159227 11.9876708621206
6.12889997916470 9.28208097838687 8.47410661965648
8.23711115143305 8.69674661633447 10.2276772052579
0.917831577930477 0.636430927650146 2.42965585075711
3.04305796984999 2.01249395782346 3.70455051561808
1.12923219745917 3.39656784105943 13.7406087882893
3.75231209201293 4.35921542904808 4.33778319594492
5.22529383567155 3.36915451543812 2.56140422830636
2.69878491610649 4.01757299010566 1.98951326197003
2.18377977146155 1.15964852593159 6.18229252516758
9.51809433910824 1.95491739666070 5.53851743609145
0.210068138474267 0.370703905531925 7.79463647609936
4.59229426820138 2.47515312008330 10.7534550926437
0.643135071381898 2.86630911265759 7.78437090976013
3.47802735217701 4.76228935143845 11.5965735662740
4.86833602191442 4.55924349146118 9.25726593136931
2.44973702540699 3.52520772286637 9.51236960644603
2.34362394487801 1.48240123773321 12.0905687030628
9.80558430220358 1.65860026398340 13.0983096324754
0.758224280958437 5.69493853857740 0.875744148735436
3.97589957216244 6.89292790594386 3.58936854005248
1.23323833299918 8.43729158841720 0.327163253778871
3.53682016055626 9.27621018203841 4.55188979893976
4.19783466912791 8.72889127769905 1.95874444187966
1.82866333870811 8.13419369217777 2.90358427874274
3.23608277190697 6.48802850790183 5.97593535380359
0.619225878237681 5.97479313959666 5.44305646038346
1.86459620781071 5.36971584357500 7.84796494020013
3.42709687967791 7.21846407945157 10.5521140377747
1.17462008525639 7.81014335811464 7.21131472003356
3.98569172368636 9.76007233388299 10.9162790735879
4.53660714793946 8.85752974541334 8.67506282594420
1.94278954364816 9.03851777678911 9.36761081195681
2.91684643012050 6.79461701501908 13.3014415264261
0.304551539153138 6.71537921405564 12.5410890272636
6.11099427553968 0.753751130240922 1.42914637802800
8.41580472067512 2.13617490012692 3.23164059145199
6.11608000581323 3.10756643537605 3.539960331945698E-002
8.56465234284385 4.63125484960167 5.08844843192361
0.136190209539096 3.69099821336522 2.35812342657399
7.61134707607935 4.32689096780697 2.18247836009952
7.06325951581923 1.63651478619436 5.37240782844876
4.53904773692176 1.60241490285740 5.93132916886874
6.41558430941181 0.963436275830422 7.79008048679165
8.12382585693313 2.44061000106024 11.0279759377346
5.98598306712509 3.48248276952500 7.06591590048770
8.76766983154405 4.90862963779300 11.5401906828847
9.77907096685312 5.02568954496222 9.11086586485754
7.41018069798673 4.00604135825416 9.20067051206236
7.34384361199425 0.959614379364300 13.0702087867994
4.68312690575151 1.04033556407482 13.2431827485477
5.94977755571062 5.56154416479566 0.745371865715311
8.56499484559965 6.72868285199295 3.44634335302326
6.00121501804141 8.25483341809038 8.499061709950508E-002
8.51649263063986 9.41337165917612 4.34898582310732
9.11805766820539 8.69144377193888 1.79371874914710
6.78167834557369 8.43043242049659 2.60722710669205
7.87372108378050 7.05817315115223 5.95973981323635
5.64874940910841 5.54777575807580 5.11065803982044
6.10334999067819 6.07421208430750 7.67769082798008
7.99455309040172 7.31310245044532 10.8928741856950
5.45898418511408 8.20128519548865 5.88193035780537
8.95930580008526 9.77274355469446 11.2629518805884
9.24980788866161 8.68297113792747 8.93643842708445
6.77458732098964 9.45547685315338 10.0042454707048
7.92838605634176 6.47536623304598 13.4221423838059
5.34714837678886 6.50142642868389 12.2796874117137
6.98862116664229 8.28143386523322 7.92185857316843
4.36334418737514 8.27555412031854 6.04051936400077
8.59235725057352 2.56067785110324 0.687664732834691
8.03973808717390 5.12919698070993 2.14876340191843
3.22285398085810 1.16755275081898 8.77225993246938
2.61569484178061 7.62630185824561 10.2662712699261
1.83352624997375 0.928946994750907 2.33223886065241
2.29476172424807 1.42203470933034 0.599697771280041
6.38981159277885 4.26715369147040 11.3080233303036
9.02295501556445 4.48239564687198 8.73725192169934
==================================================
Total energy (eV)
--------------------------------------------------
-773.913052661021
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.25348997209755 -1.75032584999879 -0.472385349267172
1.31913950331822 -0.806057651691969 -1.31220583174527
0.384829007499276 1.10900430464209 1.85616498087495
-0.786554775372186 0.362302062913101 0.265286985863469
-0.500736460189254 1.81314280353883 -0.198228282752931
-0.665695122184799 -0.862491582912434 0.361527741771667
0.289222591256082 -0.244512039502692 -2.52283104431518
-2.45489203112286 1.47089573570612 -0.273803068361406
-3.08425874097082 -2.24749357258389 -6.256098567021585E-003
0.711135328993420 -0.497268772848059 0.396625920287931
0.344311864716749 -0.991405718994758 1.06152746461747
-0.130567740015609 0.987359405038299 -3.20432524440204
-1.35310233774644 7.328046068182086E-002 -0.950183712966785
0.603293036993914 -1.72920637856279 -4.47870865444390
0.272767692339040 -2.03232239910339 -2.52831879026484
0.437173718003156 -1.07515197722716 -2.91929509129390
1.64896789037229 -1.16971300425819 1.57036295721351
1.56695897003336 -0.906595014186538 0.660582610454422
-0.956026358440334 3.98284625564063 1.16156623941148
-1.36564656615949 0.936382338274548 -0.782092399725614
-2.01594520310640 1.93988563125379 -0.516125199321042
-0.328808617034356 -2.58475348916201 1.55733692215590
-0.370829247710541 -0.964846165093803 -1.93090279438633
2.81906820847494 -1.950892089462818E-002 -0.260610763763139
-4.66398981366081 0.931031849589842 1.18965172388287
-1.78795726130004 -0.618834110279116 0.466013022004981
-0.452239699383725 0.516257996696444 2.22266741846065
-2.48757398324314 3.44489783242824 1.62708713743933
2.66986373075015 3.36221983156954 0.307696678101724
1.16177808072527 -1.50344976095349 1.59834307763771
-0.551231709670212 0.121606358498854 0.510277007632515
0.166254404918389 4.79140598748245 -0.988534457846073
-1.56563983333345 -0.122628778851901 -1.05927617998755
0.406247242534793 -1.06692563232176 6.586706659773428E-002
0.214679670113134 1.05976639029141 -0.256784490443428
-1.66804762509100 -0.347996064651899 0.613070405540814
0.797331249094668 0.168587949867480 -1.78823051904426
-0.722821392552782 -9.875179693194006E-002 -1.42940475050220
-2.09751090416790 0.173534051772099 0.842351008546433
0.337180840876406 -0.303491928615589 -1.36505364800277
-0.244631152873847 4.783923064295398E-002 0.817073031684142
-0.107388533056977 -1.01136751916875 1.65292513652268
1.04504999615106 -0.500387756907604 -1.01537099636279
0.502039900327553 1.11185395918473 0.476187831428512
-0.298624717185892 0.240883554779763 0.381978248615803
1.52766935595238 -0.310361532001256 1.64290477916452
-0.640229540169380 1.30106811376063 0.545592140558085
0.893752282875353 8.633550985307457E-002 -0.730903331290468
2.13242886154300 1.64855385782942 -0.503405460951650
0.692801256456732 -2.07305672247329 -0.356868792874062
-0.460532718910276 1.30076881073702 1.52623846845151
-0.606068225618447 2.89187612990266 1.56993437606659
-4.825957681148553E-002 0.686619632259405 0.238165069785387
-1.35571395992247 -0.201242055794198 -0.694040339150044
-1.13253071066330 -8.216186408178497E-002 0.652888668179573
1.79146100841552 1.01469563027703 1.00655962695580
-6.267609122982873E-002 -0.903932932427150 0.386737465493102
1.52625355428168 -1.92077303390477 2.55506067991764
-3.432559399439283E-002 0.757657829458604 1.02114815525752
0.712543377723467 0.496241214622849 2.56631263708585
0.853394191506190 0.445866500184226 -1.16434306994454
9.008809333114220E-003 -0.648228395527543 1.54227843387891
4.528819015481378E-003 -0.196495535683011 0.723640052136265
0.478670614912709 -7.696875269618568E-002 -0.637372417113847
-0.349286354648589 1.23908109119328 -1.14485169676118
-0.411951491917196 -1.44743015927996 0.349226865002236
0.368092894989787 -0.418494578313178 -0.144706809169196
-0.151297400078244 -1.15974225788048 -5.459301575113584E-002
1.81355587896591 0.173381489644291 -0.591409682857491
-1.84363018255635 -5.40378141040977 -0.567633294277495
-1.16669591285665 1.920204734343391E-002 -0.365438302421699
1.97747678338141 0.376823541334261 0.442664361753505
-0.396429405088683 -0.841097300490934 1.00044967020776
1.063762199537696E-002 1.05424408591523 -0.508064307250093
0.215469333577983 -0.660735164307851 0.400142605534993
-0.524061457976655 -0.143379766080013 -0.159245941828130
-0.973764879724424 0.335701261024491 0.570703504086359
9.809319963165666E-002 1.01261335426482 -0.881705489127499
0.476672424339019 0.466144195763694 -0.697394013180513
-1.72890573171098 0.552150453416566 -2.02096573740924
-0.566183084263222 -1.25425544096230 0.977384894095056
1.10024158660269 -1.23323163889482 0.670770181390748
0.666160940017935 -2.04721958805467 -1.40778989063720
0.353070460458248 -3.620223102132693E-002 -1.34654746458866
2.91666938338619 1.30726764335573 -1.22885900779946
-8.207690217155578E-002 -0.938548900968439 0.701252090653216
-0.802491399975155 -0.560848582254703 -0.432972584588470
0.165556694204977 0.792027086605501 0.225639907013563
0.360630674573037 -0.583152731890964 0.330061746797244
-0.575239556621759 -1.56890121104549 0.120436662300218
-2.32932275185940 -1.76698907666081 1.36243109128206
0.512751848362780 -0.851074640335779 -0.238264215730864
-0.843920989920524 -1.21924965900130 1.29774579504067
0.704296416421899 -0.785056529244375 -0.481705232327968
2.31481879884361 0.164547444371296 -1.42893853176021
1.00302566309149 0.120445196649842 0.342818319499381
0.163721856775636 -0.430770520378847 -0.430285381898869
4.10823323463629 -0.624618485361091 -0.477955099700376
0.274488326568933 -7.066970662057701E-002 0.771403760614594
1.64284099546884 4.31056452047581 0.166929124275504
-2.505336858502199E-002 1.11827207370819 -0.173105047933973
-1.25665452455077 0.202729803623984 5.172585627525299E-003
0.542010735872485 0.477566499281492 0.240609386048608
-0.505028885163868 -0.198728413656568 -0.313688379466367
-2.28737773649255 0.510086181128637 1.45097870516648
0.489582507500069 0.599296619775630 0.415934986765649
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-2.20617199269034 16.1742499687115 6.29135861116614
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.25673002447743 -11.2781667151236 -0.741337959977173
**************************************************
Configuration num. 231
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.114926882947539
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.94567187151197 0.402659513063900 -0.200511583489456
-1.541805829621419E-012 9.75255605964845 -2.023854274162921E-002
-7.843500552158563E-014 1.639193524970353E-013 13.9240374193681
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.40923432982931 1.77952653306725 13.4288813280574
3.42738057155919 1.11746504792936 5.09789463128041
1.27429321456796 4.21478749037959 1.25512050515058
3.68682603788079 3.43816381643491 3.08801052073881
0.730360886664839 1.45576664227609 6.78513055811742
3.81218984044744 1.39037062207935 11.8112547633212
1.27486641671864 4.01483112357018 8.62082496518787
3.81873521833470 3.89703609328854 10.3489392406709
1.34713774038284 6.83663465261646 13.7154890127526
4.12713699917967 5.75488285884355 4.82005994421454
0.850392602724735 8.79452838515380 1.85782661202158
3.35948287728179 8.27608052777180 3.29546190394457
1.70157879745000 6.37654104664076 6.61227252289442
3.76990940055663 6.40269506833131 11.8908599167123
0.621056390810549 8.69430722643113 8.38482427159702
3.46199216071172 9.75988265157972 9.39527224272414
6.07749188267941 1.39471899353276 -3.712657922700216E-002
8.35512550482144 1.27513793704509 4.62936553691129
6.18057263959787 4.07996485851541 1.32585057445611
8.94124636612205 3.06397258487439 2.17266653320792
6.04975859636284 1.86173556736742 6.57399407976540
8.54083384755195 1.26500849804540 12.1876029758900
6.09280629180960 4.53286705943647 8.23725542120531
7.62634766168960 3.99507680612958 10.8448621398191
6.27015068903013 6.61247257658791 13.6096557392525
8.90148860827573 6.08638421310145 4.98475730719023
5.73487865210259 8.89621384982189 1.55289326691782
8.28031064349282 8.36417310638601 3.10057538857990
6.31523501992952 6.63396848831922 6.12870343111411
8.88475950701491 6.39265366080346 12.0218163824610
6.17662280074987 9.22131360609402 8.41449342906907
8.30732153061518 8.75398896364974 10.2745338329978
0.944000781318516 0.682209510204770 2.22975920005904
3.11107706903604 2.02393563425925 3.74644538344552
1.09290279277871 3.38700010496445 13.8149749458506
3.53855204024847 4.28328933248913 4.40876779919594
5.20941275212605 3.43778238093140 2.46338598195888
2.74592548954229 4.07301917545471 1.95501009175362
2.17904336909376 1.02255956914194 6.20929045900184
9.53523814925787 2.03412909820666 5.48077746007509
0.170325258222959 0.363634564824939 7.76859528010924
4.51174808138213 2.43847010703222 10.8201655802795
0.824366621531587 2.77719880817047 7.66319568585196
3.46489894369769 4.89920658562043 11.5735330353128
4.82079935223426 4.64102455357829 9.28341333539722
2.47783618661711 3.47373477505042 9.58906866281378
2.24839268344792 1.47302964612210 12.1869680661579
9.83685415617871 1.60593733379101 13.0524930269289
1.04073076279429 5.68537505323355 0.764649738120519
4.00395815124876 6.80370410160989 3.61128183988836
1.19714351349400 8.37583151307992 0.402277379686072
3.60044406987394 9.25569710712619 4.61746229013561
4.17847644179249 8.77405038115720 1.90428272155855
1.77765321981826 8.18083016945149 3.07424630305962
3.25592829811135 6.29347125566910 6.11629798994792
0.636168197295775 6.03353507716408 5.45731950446785
1.82112151446397 5.27836150032747 7.79059253566278
3.50866177929516 7.26078369029138 10.6271543459200
1.22642445643910 7.77695511130255 7.20002480410042
4.10011736890917 9.77340362250933 10.9123601269388
4.63267602238250 8.91368094098207 8.58700315846939
1.95909346954487 9.00959284345462 9.42145523918891
2.91869912504210 6.83039434863641 13.3113375987860
0.368294678595369 6.64772353658263 12.3841584243928
6.10843103373237 0.755763773990973 1.42109402722005
8.38517405271287 2.06225403360929 3.25190593329849
6.21830393698156 3.05774431867584 4.069212682480152E-002
8.57512968358498 4.55351669889799 5.13729184064709
0.157665860724227 3.83863480903487 2.38643843170178
7.67098267614347 4.33849784682798 2.10385060701188
7.01597537483454 1.71375493812739 5.34652281885115
4.63707659888765 1.59705024366875 6.00000439845148
6.40996388603596 0.989564783569262 7.88393142880336
8.09182227850381 2.44371413390220 10.9943608717499
5.97511170065084 3.37987982647243 7.11218875157642
8.75752318595736 4.94560131076820 11.4794770718344
9.92140489122085 4.90871478481723 9.31524419627502
7.43008383643491 4.12839995919369 9.16177339559423
7.38338582396185 0.884622250038252 13.2363802858145
4.70438859429056 1.11981718227786 13.0916047915587
5.93127745256779 5.50775975666997 0.782792046211671
8.68248760280967 6.71723828228254 3.47777045839770
6.04126573326278 8.19467707207842 8.963955718093312E-002
8.43495348644503 9.38703057389529 4.27173119936444
9.28869805840545 8.70961751871920 1.94333890073862
6.71398563562513 8.25930959934029 2.68421110586620
7.89467954975398 7.04554595105828 5.96303800839789
5.70801464769539 5.48751053354121 5.11070006652342
6.25756518372919 6.04597924566125 7.68332672878968
8.07623104992351 7.29803923528863 10.9561042187940
5.50783865015097 7.98709955578951 5.94326936681745
9.04327970247016 9.75380286415464 11.2898143645108
9.38976684466257 8.47826778966364 9.06046966440417
6.89912137543427 9.40543819792242 9.87434440218735
7.91258221814911 6.51662020636549 13.3915981762829
5.34565951548059 6.38418708009611 12.3421227216429
6.83973880823910 8.18522034215205 7.53695850400240
4.70226387839341 8.13219126085746 6.08712039683430
8.73624274359687 2.49387287393782 0.847921900761930
7.50116287472864 4.85923321973244 3.00284087067462
3.23322775402166 1.39452439786729 8.82233790802918
2.53218529973640 7.39532568980053 10.2787100978306
1.81163289657338 1.02548159191383 2.39616084119525
2.13016803078935 1.02609897968355 0.463092252634890
6.32288090116993 4.35964047040327 11.6641928889814
8.99098018299493 4.93422752307211 9.01486389584008
==================================================
Total energy (eV)
--------------------------------------------------
-774.886156253862
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.49777319139196 1.17596987441765 2.48680471784818
-2.02554920699595 -1.75207679699624 0.731785953337998
0.260974014700907 -1.06001596956321 1.28715421814671
-3.159039639766834E-002 -0.800133119837995 0.144348435730422
0.227959860022153 1.14481300867840 -0.442684891527799
1.10366152277503 -2.73941496579335 -1.58625752677232
-1.72772323035973 -0.212765846927300 7.446609824374781E-002
1.30680206100376 -0.149765799997617 -1.15212271656685
1.14136936952393 2.66050111241377 -2.99196950275974
-1.06853295779943 -0.650243650665023 0.891342050765829
-0.987530969925168 1.54149213951512 3.32487707816875
1.82285498959016 0.114858946058633 0.536527668158370
-0.515294232683039 -1.58015183767478 -0.365313729006913
0.716005081320696 0.813664835560512 3.74278078236625
2.11442891942586 1.23869321625067 0.645517137266155
-0.551833166500156 -0.573338593406294 -0.334085628318267
-1.64974748864799 2.28047818743508 6.619186711259957E-002
1.58395032143968 -0.151947734753580 1.37665316656427
-0.263319302049486 -2.36150338235114 -0.175436666915318
0.130776744995072 1.66630116382182 -0.514862211025134
1.41277158616847 1.33316170308944 2.32084992618645
0.191270870117453 1.17540774109147 -2.83829166249443
0.341546923055207 -0.364045881933468 1.18830527605792
-1.88105958310579 -0.644388430348109 -0.559301667205911
2.08852932097292 1.95550439019724 -0.903100405898350
1.31873890009110 -0.744068734323711 0.797583474769764
1.24394063457486 7.771554418297290E-002 -0.628963505503030
-0.244604816319233 -4.69583457037897 0.659565106671116
2.55950754431040 -1.03782426278101 1.42297173535374
-2.98389073094105 1.92621416530326 0.858899255918341
1.84300240682466 -7.066594905878282E-002 -0.551499071238799
0.737231717578980 -1.07340946680344 -0.239855067660199
-1.98658800340615 -0.847864585548400 -0.437066011812904
0.605896959184413 -0.869908768635571 -0.747083482383573
0.954423630166008 -1.72041055614428 -0.604010813944935
0.343222532040685 1.83814799052737 1.19285206491352
-0.449038626697159 0.193418283784500 0.181351932075269
-0.511037908449277 -0.363855370429107 -1.02513782178402
0.957136673798857 0.296140828306316 -1.62135318311419
-0.235938653529188 -1.39367697955278 -1.32821185619291
-0.628081563356764 -2.25519861021799 1.47469075498892
-0.679897985478878 2.99588874726692 0.150736376781131
0.599051812851382 1.30079275252503 0.373430462194937
-0.701731339768513 -3.05574981060914 -0.189245690408412
-8.426316938210408E-002 -0.640176197886210 0.176437252984461
-1.07004203911909 0.118129335615527 -0.140350868108726
1.84187386037679 0.589618841933481 -3.67539241843270
0.795831343654414 0.564803368770212 0.348114438395471
-0.876392400379764 0.240832605796063 2.07205027243865
-0.515365530294879 0.802115816439961 -0.843240538653363
0.403683013365270 -1.31063285730777 -1.98483302723717
-5.659476435932720E-003 1.00570108145229 -0.998317747918827
-1.67307039017568 -0.274029271675356 1.63375507311843
-0.202032799956979 -0.387273387322278 -1.01674844429273
0.867709818713432 0.437180317507978 -1.28491740741342
-1.04751688743129 -0.198551216401713 -0.173274984138157
-8.713632720202019E-002 -0.215599525249207 0.448068904772020
-2.71568410845628 1.22272786489792 -2.39813082779936
-0.115256210017193 0.992995107747501 0.682293443078053
-1.34964705506802 0.782136544232031 0.128140948874163
-2.06303372396146 -8.739206209248208E-002 -0.378161562365375
-0.375259490106143 -0.264252033984306 -0.801677617377632
0.647572633284983 -0.562206883714371 -1.71514130991488
2.01269162711298 0.368867346807518 1.31619581884833
-0.789276643593584 -1.05831696774140 1.13461153939112
0.148056666642456 0.221555773207575 -1.37859675073437
0.244413414459234 0.121994869329022 1.20836249992202
-0.259512875275139 0.572657260666022 -0.811369774314023
0.218217355864090 -1.49414494776706 0.230104487683726
-0.980898402670713 -0.142645029610458 1.51732753433001
0.147289385094752 -0.749150809993117 -0.771515030412652
-2.51764618248106 -0.674837686109488 -1.31299315183030
-6.258095545686697E-002 -6.302197841195201E-002 -0.872188442258167
0.537358871635080 -1.70150822390748 2.37960357510131
-0.118888921680472 1.09083527669198 0.332139975041138
0.611291185160901 -2.15792164329351 0.174455438916005
1.78694960803415 -7.232086443857595E-002 -0.491913379818454
-0.461373132667925 0.662859532008603 1.20135491723955
1.95350128545722 -0.813833054094239 -1.88379065775907
0.486089475673437 0.157916215027634 1.80580485926083
-1.49770465900854 1.44262823712527 0.633293697917869
-0.773214580305371 2.54713501052588 -0.745485246102804
-0.507996163932325 -0.211796100323601 1.32716729388194
0.323666123684014 3.13742477013938 2.33722421108935
0.486345647767712 0.804496167490600 -1.70203748951224
-0.585950356517876 0.304100860166461 -0.441388886286184
8.771370696172839E-002 -0.420090654088617 -0.799881402776289
-0.194972047878835 0.591661926593475 0.200625328449120
-0.453440241611913 -0.556891769247500 -0.784231329468122
-0.379971709157487 0.757313268590400 -0.766236264555125
10.4626479680556 -0.986171527688998 -2.66939150254839
-3.250136981075635E-002 0.300272512684776 0.595109052788745
-0.603954192711657 -0.212997132675968 1.085935964492419E-002
2.192761772369516E-002 -0.557017704790834 6.087038133765450E-002
7.167630483026792E-002 -0.433443952811704 -0.376418060304635
-0.548829595243086 0.261911566302831 -0.958919744396727
0.159814425575297 1.28743968683342 1.49353906892959
-11.4906177218491 2.04448180250812 2.04091496744487
0.132034034659471 5.717757811075852E-002 7.287311536577473E-002
1.09904078182371 -0.687049378014266 -0.800810464042643
0.224556972802313 -0.986570194514839 0.259799611298535
2.31852781821803 9.248229878339276E-002 0.685724651143144
1.28424014746143 0.554448178360564 0.501152000971542
0.616564215038737 5.758264290264293E-002 0.874774667515909
1.26510330775462 -0.573640487439532 -1.09462914148211
0.185457785240816 -0.299468478431996 -0.499308446957988
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
10.5729780219179 15.3324571290678 20.3537128534400
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.466917590556183 -6.69011989481588 6.41460752639428
**************************************************
Configuration num. 232
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.114926882947539
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.96568057583767 0.398943356668827 -0.196087714620765
-1.533087802973497E-012 9.74457076121074 -2.958269583419120E-002
-7.843797703401389E-014 1.638123747120250E-013 13.9311888085588
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.40247149965946 1.71561519469619 13.5415584187447
3.45264071910716 1.10818277137568 4.98675410047329
1.24408251550740 4.20878786798249 1.35983218394433
3.66434155808551 3.45467895489523 3.08943098665133
0.751482649746528 1.41427004852593 6.72058943281458
3.82259223853971 1.28156998094027 11.8165678908695
1.21310785449081 3.89423652226817 8.63926058476813
3.72379565155578 3.94365317158570 10.3404089132440
1.36784759681105 6.87785480143181 13.6060823587593
4.11154834895973 5.69282052005353 4.81896571871994
0.883007456160081 8.82270100929107 1.91292204650745
3.38197738234697 8.25094598838470 3.28085590966633
1.73049148708997 6.20515753140782 6.59155443249261
3.79277321460805 6.38434506525361 11.9250285489799
0.690824238581545 8.71626889304595 8.42239700103782
3.51253424300892 9.74065901393891 9.34196675456180
6.08437649327761 1.34387382099208 5.567979445736484E-002
8.37295620332430 1.37777335523285 4.65964495525727
6.18140942266806 4.06969810937334 1.27354470046626
8.98386354805153 3.17030939808042 2.08340915643679
6.04823774644765 1.91031651451777 6.64951143367940
8.54184841234633 1.26629865414430 12.1599990643352
6.11767447444026 4.56437868228252 8.35932781736819
7.60293703923848 3.89019321374346 10.8085154430732
6.29963027191135 6.58479644281400 13.5748517547431
8.91477142623315 6.04297466265328 4.89010401131453
5.79311375973735 8.85608735512132 1.56240117831338
8.25862059697207 8.34440017334351 3.13587462773875
6.43139407745270 6.64609249430603 6.12211664488389
8.77599163488149 6.43237492008262 12.1009397738073
6.22316791307120 9.19414161817909 8.39987077440516
8.36663309827682 8.75490086218980 10.2990255485690
0.925306013347077 0.703335120669117 2.13444005437144
3.18592262742062 1.97205141476037 3.61946853011067
1.19695260389134 3.28761864345253 2.818296364511664E-002
3.50389066901067 4.24359698656200 4.52848807669236
5.14818506607572 3.46750168549801 2.37723479840584
2.80761477881382 4.09838456525924 1.84995410791247
2.13898169977703 0.987870060648132 5.98758698659427
9.59795911165575 2.04603478254837 5.40599091352056
8.035475729129822E-002 0.372306289429035 7.83719154055356
4.35985537152962 2.58270734044955 10.9226228071562
0.790360405706584 2.75423085518344 7.63172939201993
3.35912660283931 4.87032818386116 11.6836335095389
4.77993228577467 4.61798995189813 9.21373805438383
2.41099064069986 3.35433829738121 9.64290239877396
2.20662183928460 1.53202138903699 12.0840074445062
9.94020627122979 1.52849211264216 13.0499600421234
1.13359433625863 5.73882011271887 0.834468602797286
3.84289688675756 6.74076455775269 3.54913517436575
1.15418517564697 8.33346106529246 0.378791085171608
3.58647318240389 9.31461938819821 4.53402032495537
4.15996750297788 8.67157431930283 1.93975619060110
1.82556151383402 8.18752522633009 3.07183341729282
3.31568506294322 6.15344282501109 6.18176831461517
0.527351168610190 6.06436132358392 5.46315510543376
1.76380966023240 5.13407675502415 7.75361723835222
3.64727046490983 7.32752678609837 10.6162761610771
1.24993933764790 7.68138682884670 7.28502848335662
4.05853483105148 9.77334763499363 10.8273446014908
4.60271998318499 8.87364937646066 8.45408686109379
2.09184226524969 8.92429495110408 9.38677323313876
2.90386221020363 6.78737207424637 13.1595899874863
0.401961564675936 6.56782040111313 12.3966975588667
6.07570486577363 0.718823931563419 1.53765170750432
8.37107561850890 2.14881903547537 3.23878850928617
6.33429600895091 2.96367581057915 0.186541348486210
8.53391579755120 4.54794590017287 5.05975142748860
0.142132286488213 3.87012604800516 2.50287975526728
7.66926499932587 4.26461087152904 2.09751176157737
7.02142388929135 1.77146544186586 5.37538892050885
4.56142531715642 1.66090725506366 5.94546027542333
6.40630037800115 0.942473975067304 7.91401462390469
8.15582038763773 2.40049489643985 11.1943733201553
6.00012145432212 3.37213226091099 7.32174807602729
8.72351368835090 4.84478524598195 11.5938643803994
6.203263619284601E-002 4.46314741590860 9.48946628553458
7.46631989197392 4.33281044281552 9.24238079840168
7.49210468086327 0.786398126854983 13.2775466097460
4.71872154040812 1.11577969126134 13.1670225403501
5.85419399724057 5.57777067284401 0.864097021026322
8.61150752992723 6.83242840162093 3.44707646361080
6.03662886499696 8.09436742171383 0.194291154629010
8.50765422172368 9.48071948119911 4.38352812983741
9.35730104445459 8.71881202716578 1.93150278808287
6.61836836532279 8.20541407897395 2.75362540396514
7.97676559755161 6.93979436998035 5.94417374228176
5.75334420832513 5.55318798132684 5.05245256410977
6.39322104797545 5.93033134492252 7.57045881933361
8.03992750782203 7.34750545225041 11.0418701777709
5.45875384757938 7.98992541023733 5.97797329896403
9.09220010932549 9.65410773442261 11.3181776200983
9.51626881970662 8.34337589441125 9.09202776658163
6.91875423487404 9.31709421725132 9.89455812431805
7.90793229967003 6.52701258214474 13.3700721998895
5.47344464240903 6.35684074859949 12.2303335281833
7.02531105233599 8.39823784431245 7.60294229462531
4.57373485601088 8.02978275351999 5.67705499952300
8.90886088867268 2.68654419954565 0.733332457281843
7.54460877378543 4.70367468351966 3.01194289981081
3.31933699594864 1.28967143428905 8.83027879720080
2.69232536201212 7.59253851593955 10.4984737628379
1.61907043422823 1.37872911607885 2.45379203561282
2.52972510064607 1.32672232751944 0.474561986960051
6.32276937150183 4.09814669710424 11.5550776917887
9.15551553112321 4.83862536792104 8.96540305989703
==================================================
Total energy (eV)
--------------------------------------------------
-775.765437984966
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.99326792642454 0.622936600485225 -1.28478563946621
-2.06285139196868 -0.592175410877154 1.33871991013460
1.74237431122396 1.69350680932064 -1.70067063649659
0.139606627456284 0.319883665642678 -0.159069256190089
-0.408527696280048 0.362383611992890 0.863171780933953
-0.717265782753061 2.04717752032017 -0.610222208191651
2.75057791354735 6.197879812090254E-002 -1.11343374821080
0.707664363362956 0.138072400315936 -6.873677179589628E-002
0.435119702022613 -0.323769200386685 2.26411090455391
0.979058413741352 1.51707681099549 0.482051875489575
-0.123383954335873 3.180257089744587E-002 -4.187625734756062E-003
1.23677469467240 0.490901697923543 0.662190693175059
-2.42981305686675 2.19415349385311 0.511043311914724
2.49973294224604 0.405294866913016 -1.09897288976949
1.53672842988303 -1.21382711092665 -9.982523770684455E-002
-0.474073931552698 -2.14287562986397 -1.94583639940795
1.54933714454595 0.553309766170528 -1.48110571923993
0.593749199859129 -0.714710418257646 -0.995142056907748
-1.22377467134230 0.554624887934593 2.33342007240338
-2.08547303910700 -2.53387846670711 2.25286259839568
-0.806507939727101 0.198503859394279 -1.755669901981265E-002
3.80986188039407 -3.16449713901964 1.72072645073947
0.195252040005392 0.631669399271700 -1.15484940814016
0.504809364089259 1.44473880995255 2.12098829680079
0.116442318592955 1.04583514487057 0.572333069636150
1.07148817574402 0.364173768494992 1.10995177708549
-2.80506450434601 -0.326400409787080 1.40663329049378
0.532972153894155 1.56770263384083 0.582496036844797
-1.35086611834898 -0.231773352929749 -8.334246000154955E-002
2.97954211864989 -1.86675027352393 -3.46184967134989
-1.64497679670952 -6.292202662915913E-002 1.11249759024787
0.637351373342256 -3.16830742959618 -2.66893384606831
0.391316089288308 2.10316637693313 0.322787541331219
-7.956035679340643E-003 2.954468521701064E-002 -0.990446250615053
-0.685090158728230 2.957783931448015E-003 0.216614312548352
9.353581068650592E-002 -0.846066832133509 -1.71447186906945
-2.946859796264962E-002 0.252221542369931 0.820984122363855
-0.448744412927579 -0.828004530389164 1.45190769862464
-0.489782491691732 0.588505441804845 0.110481803606526
0.944623226382429 -0.480045066339654 0.293759768142689
1.20859909898200 -1.00551758470068 -0.277109909973925
0.934299572136215 -1.02451474032796 1.22959671471878
0.233224690791892 -0.971969326057756 -0.958178120612435
0.213617331396599 -1.78548396092336 -1.89551296081109
-1.90102205426978 -0.246887702665773 2.27969339458593
-1.21730723151604 0.903254806375060 -1.00762811322743
0.964813278143613 -6.901040649854562E-002 0.483243315629977
-2.13423484514000 -0.314939863710966 -0.354915297488712
-0.575083412603892 0.107314984440763 0.412629430740827
0.573506975895245 -1.49742409195378 1.60208838327501
0.596744623362874 0.307232909241304 -4.386164108492880E-002
0.900023127603671 -1.49637195204844 -1.11173774633012
1.33618527302635 0.825545472884723 -0.738135235807114
-1.81289822604366 -1.095777576834715E-002 -0.923481436173606
3.035312641158840E-003 0.823217765267123 -1.33638845265703
1.26135331981581 -0.472052975731676 9.111326051473276E-002
0.184738733616635 -0.814358656551951 0.617584254830898
-0.877424462410129 -0.947246533140365 0.542405321434598
0.564725875808707 -0.406344421891847 -0.509345631700435
0.698991957742160 0.273655471001693 1.94265563865150
0.664064310832235 0.357510069416041 0.275428508492500
-1.87643311104558 0.477033926146224 -0.699558081456802
7.154651863283269E-002 1.10898007689968 1.12849234132982
-2.10417681995761 -0.599876999204503 -0.791755824080203
-0.232350318315025 -0.329113587113836 -0.252722598619506
0.925274825014119 0.863160155535248 -2.52269568373103
0.405650911784360 -0.580659154732394 -1.42666723464902
-0.277708334094405 -0.434066043216447 -1.40793907520201
1.70317047036607 9.784425492538987E-002 0.341067181329017
-1.50740414792555 0.952360495549491 0.385159579254971
-0.977475649447222 -0.177531522919895 0.818700861766995
1.76001240655977 0.496230287805239 0.908737313096570
-0.115188829824718 1.99457381967074 -1.66324335301354
-0.893045502815455 1.49644430093426 -2.02885205130455
-9.286164058950844E-002 -0.895110406965300 -1.08842923565594
-0.400577225199162 0.610152298417258 0.172425724047694
-2.573507787462204E-002 0.735727156145361 2.45640204589248
0.359329486418878 -0.778555936668500 1.04184592124094
-2.06477868685890 0.462275654910567 0.324724862452074
0.174649467018303 -0.180094561153890 0.221472657462407
-0.136755906724268 -6.686623923609430E-002 -0.655550688179425
0.475620680949377 -1.27425646397643 0.576388855377719
-5.591574295547906E-002 6.647577836589214E-002 -0.891427633694133
-0.589290341896246 -0.266288720765352 -1.20096752385341
-2.63583603685663 4.867814130535626E-002 0.850148745128597
2.19018932231316 0.482384517746129 0.753010840559384
0.598716994897847 1.00842703761255 -0.594628968214442
-1.24493729768781 0.423604781749382 -0.181322320751725
-0.704304694774223 0.240639124930948 0.882707469036442
-0.442865414866110 0.316320650125147 -1.19216010280190
3.16931906588295 -0.287984657741413 0.723198770741046
0.541308662714811 3.27531435152864 2.14463572111767
-1.48282378660711 0.994394294640912 1.06561678377971
-0.287624024422790 -4.983057770536361E-003 -0.426673887852127
-1.49679569653973 -0.305609994380937 3.42937472137769
-1.60106573090270 -4.264715799829566E-003 -0.120961006749403
1.04816437533751 -1.26133160665150 -0.602859562501059
-1.75523111276552 0.136961093896124 -0.314900753473980
3.402069168203723E-002 -0.289667699298910 -0.233841124224423
0.564403789499977 -0.187962951120480 0.125112616500595
-0.135288046541131 0.973512211342629 -0.558704470034936
0.664968053419926 9.917735840245238E-002 -0.468836295170594
-0.680674730737080 -2.06812328485793 -0.274709670667322
-0.363216165283432 -0.506549818618862 0.322737254020179
0.308504900017488 -0.258408190603668 -0.520652875505771
-2.31296232493987 0.139572563277587 -0.765645543593894
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-7.00292671519706 23.7695887633275 7.26298354859055
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.32455914226861 0.898485502940695 12.0274719752284
**************************************************
Configuration num. 233
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.114926882947539
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.99277911637703 0.375069066214352 -0.187512235267378
-1.529102635129551E-012 9.75001150339583 -5.016757120903390E-002
-7.855499046231101E-014 1.547585430532012E-013 13.9432737795203
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.48857528473595 1.71080837275411 13.3785922601761
3.35444183428330 1.18150071324793 4.93819563423844
1.28642970168705 4.23859632246212 1.34424694861903
3.66657341854486 3.41936309920840 3.08935628440414
0.747560732588351 1.30332489143644 6.71495869273190
3.91014961932955 1.29198642203597 11.8480792454606
1.14779600724603 3.88576279847025 8.60133499322481
3.78735701484331 3.92711929520634 10.3679628804503
1.39436697658501 6.85047052642517 13.6956629613273
4.11756829282827 5.70256223162906 4.84387720755617
0.785689383754374 8.83989503543706 1.89812652832161
3.41004958451191 8.20622832629178 3.35100692580977
1.66138536745279 6.24893495502143 6.61749441359593
3.85874185433673 6.32251947234369 11.8633911238204
0.726708804507172 8.59153853424077 8.41298636562931
3.54834838051706 9.62891469725873 9.25264833481713
6.21276047230777 1.29483004737907 1.951636702636911E-002
8.39645316543343 1.35622258407408 4.64188577355090
6.10500702456706 4.06883878150596 1.36767205352186
8.93950403953237 3.08338785247468 2.15758977797491
5.96995489048680 1.94998450865248 6.66081383954678
8.63746961109344 1.15775976478003 12.2131206412683
6.13990729216559 4.51913391587096 8.39190516192179
7.60147952569706 3.87886365428458 10.8852708513571
6.31790378970877 6.57606978142584 13.6192448464559
8.98305458636217 6.13116038410847 4.96221251694980
5.64273301575036 8.85956158831097 1.60374881338642
8.30394375153186 8.40475810351871 3.16820660550215
6.38664257778311 6.66208748841860 6.12765056789101
8.85767678596969 6.39778546580325 12.0928167224096
6.24294940185550 9.16546565159610 8.30879313342763
8.34522711243764 8.64021873399552 10.2252105466634
0.791017780640652 0.749778982078232 2.12686570607758
3.16217694290171 1.90864234565433 3.49035764743230
1.21248286832686 3.17822193422621 5.613726905908498E-002
3.50564363088688 4.17072115646527 4.48352760435146
5.07311493347196 3.45296933011730 2.44462471520968
2.85942568125933 3.98623945528832 1.81444409805128
2.07539473569434 0.891637349440032 5.83989044212693
9.65565324589825 1.97695284106783 5.40882248641482
0.125212004184032 0.181045192191901 7.81082432295754
4.35001984622507 2.65522214224007 11.0257233537171
0.645537116676555 2.67863503961670 7.64559822271054
3.31610682276453 4.77859852543688 11.6354072947343
4.63454003330939 4.63871072728241 9.19735109233657
2.37095331368761 3.49692343416074 9.59740826760704
2.30126262544290 1.71564245723985 11.9550154627184
9.93862812431172 1.52747196041551 13.0658053499416
1.09662171437494 5.80894845975689 0.985223960924580
3.82044396111551 6.58335244670192 3.47081898676257
1.18332605562609 8.29684631619357 0.374863097470303
3.68132895132268 9.30790483850638 4.47977212638560
4.01527147295599 8.58299969211604 1.92288469574903
1.76736181855059 8.09196306834579 3.01707208732920
3.28832387665307 6.28023795293942 6.16628596058847
0.546966312921480 5.97967423393721 5.47319068745938
1.80428128938537 5.13495943181870 7.74079466905858
3.67333414390538 7.24910710972203 10.5538432961744
1.31503422899302 7.58134575961987 7.34411842534091
4.03231428465058 9.76139465336279 10.8423580936428
4.58353045599634 8.86590199972267 8.29071875321682
1.96185559617834 9.06579110248531 9.36560033086471
2.87880694063106 6.88345813785230 13.1348139386592
0.357167729763061 6.51016390836311 12.4903942765112
6.06616040498434 0.679487596133586 1.58545451073801
8.27949883619544 2.22515289205723 3.28187785538222
6.35917755858502 2.92889662532783 0.194503389097254
8.58476594175407 4.55632740103062 4.99234125245021
0.199980401350545 3.81485692281140 2.52459237053108
7.54982935798061 4.30943301922562 2.13253003581509
7.08293129372474 1.69548723251160 5.47739245110887
4.58187456951701 1.60081571149924 5.90048942716153
6.49033180719188 0.955623095198098 7.85558515857620
8.15299147385402 2.31352242863937 11.1528293072060
5.92855536279544 3.43878059931094 7.24449011190944
8.55829904137644 4.85859629804254 11.6787889923064
9.91007904457892 4.94275723712668 9.39461590313020
7.52537998550615 4.39081861975590 9.28291509361548
7.46766004122777 0.709709427107169 13.1680150096602
4.82235418751767 0.934157668926794 13.1988060269315
5.85841226199160 5.56071073783161 0.824554795071673
8.71150173676470 6.77086361499746 3.42742410528820
5.94475925907137 8.07182838718706 0.186978878060168
8.51273917696202 9.45833789725521 4.42015250722875
9.19302645458458 8.79026198030781 1.93556830580804
6.64691699628259 8.20323149948264 2.85167653798200
7.99734282964826 7.02308159635262 5.84156213769294
5.67592937876401 5.59024451177486 5.10454480568020
6.32059607897366 5.95706380195386 7.60375754806260
7.98715755632637 7.31671791961361 11.0618916881473
5.64708901607784 8.10308419978486 5.91771216608603
9.10967125842256 9.66710645023946 11.3147954744795
9.54441633311419 8.20784538672951 9.12740714028846
6.92159935793141 9.26881563070906 9.88818325636429
7.96221011222099 6.46019191794677 13.5676193110585
5.44811607994968 6.26245123662418 12.1570819583619
7.19481166454492 8.16309770912352 7.65513834606034
4.72089896225754 8.01622838258111 6.20344885217554
8.71957296062894 2.63472260916387 0.798675817133523
7.66981599767488 4.86833373306491 2.83200724070993
3.37091641466972 1.11340330471920 8.61159887641475
2.74473118105968 7.61237539661851 10.2585848682424
1.72314762193492 1.12041322768976 2.37763583501383
2.30799842687412 0.954873929089611 0.343080323681343
6.09872283372971 3.81200554159941 11.1248193941944
9.22354312598685 5.29143058112358 8.71080281282840
==================================================
Total energy (eV)
--------------------------------------------------
-774.861733657981
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.38752717637854 -2.391575033263418E-002 -0.221345328890681
1.50066892670437 -3.09565167783138 0.378783671845324
0.836721320368155 -1.07811326207066 -0.571055419637827
-2.44677918424073 1.799658313124911E-002 -0.188262439245856
-1.35404198731023 0.949228734522450 1.60194699218740
-0.176975211715381 1.23062859277377 -0.428063320139262
0.419593527935539 1.55674805104800 1.29345437880003
-3.51988380214986 0.632297279763348 -2.70054637858920
-3.652659851936449E-002 -0.608681424650017 0.375633685293910
-2.61453271716967 -0.446414914669003 -0.447183204668217
-0.201164981704594 -1.18129858252780 0.134618026618824
-2.17123229896068 -1.76346660182120 -0.482774746303590
0.929597350531130 -1.93462184461313 -1.20756654756083
-1.94893652846989 0.132153162034086 0.952348481468630
-0.993458995023056 -0.206824183318853 1.34410539460363
-1.84318752636492 0.188809908891075 1.50050219990364
-0.884541071272043 0.481465117567480 1.17367747257609
-0.342705454473254 -6.643648786266798E-002 1.08047249408954
-0.455308810827838 -0.748611123585388 -0.743934756662848
0.670666841843918 2.33480957873382 -0.323482361209561
1.88973169350822 -0.927234521814747 -1.44280161956989
1.36555243024444 1.46357893173492 -1.83453915082870
-0.976198734927202 2.23688786930868 0.450785980347156
-1.02153163380199 -1.85421895443212 -1.06909869691364
0.275911827819856 0.876320886397148 -1.79857913823250
-0.969725386884254 -4.63603910862833 -2.30699160111554
0.603182592261877 -2.42234127210901 1.73895508063128
-2.13118662804883 -3.35147633012139 1.79980935743445
2.87600444580590 -0.660261111904853 0.409579074573072
-2.95121120510270 -0.397055494347328 0.988920400746856
1.16529739274858 -0.195401272373122 0.589687043808510
2.63626656122201 0.538536266047147 1.10703691334815
1.78848137868095 0.330202856244206 0.676457512838177
-0.106954093349327 -0.265157460860081 0.107066169887629
-0.181254451203392 1.98124578599836 0.829453457805493
0.530682644121947 1.64108472016632 1.01402623564789
3.57874680369385 0.215464326358117 -0.795573401482330
-1.85381068536877 0.389923577995223 0.226518008446322
-1.21354551271190 0.814513292687999 1.53787521760633
9.985543885690587E-002 -0.689420329521188 -0.616327048236172
0.711411976310531 0.770196822012344 -1.64007322573597
2.47560479324530 -3.92957912675878 1.39089676759330
1.06112205269530 -0.612984926777844 -0.326180763729403
0.286956982166955 2.11167363078228 0.819679617818538
2.62908123365350 -7.338175329664791E-002 -0.355315587397439
8.780882900617132E-002 -0.404672519339545 9.414360269236577E-002
0.280674166096706 -0.728991525410513 1.25747841601401
1.01567155303817 0.416834917591454 0.278341266293345
0.102585261106022 -0.837553947434834 -0.324581612730805
0.126352337945209 1.00111005863111 1.58355400894669
-0.785656898240740 1.96563955709168 1.49124346182421
0.154699154408941 0.712710581712113 0.109741963105907
2.67030927184573 1.32885803369192 -1.28193690386718
-0.294109133001569 1.13781014693654 -0.344467036167272
-0.187625898386397 0.259029422475988 -1.63218097317058
2.36416946027445 0.791541267033392 0.685055041934437
-0.914390392462651 -1.59043975074614 0.489743432657760
-1.96764604873254 0.446008124743033 -0.955663137696423
-0.174247580658836 1.93352728475091 0.232396972434779
0.132650236679651 1.067919707003348E-002 -1.20026241563264
1.84994551237137 -0.799288728434362 0.195574683795635
1.54649931578648 -0.565976433361403 0.399717929417582
2.14965779680277 -0.766915944027131 -1.38872315685287
0.451255571695689 -7.468652596140098E-002 -0.183037362872135
-3.169576476542938E-002 0.409292643022762 -1.88250020984860
0.110150854256839 -1.48825943384469 -6.917273091538395E-002
-0.120942680129683 0.802390487730806 0.605121430850186
0.185170993216397 1.90588012515217 -0.458176330186007
-0.396842634506534 -1.28690394787337 -0.715685102700614
0.851205084965061 -3.67575897052258 -3.65555688134382
-1.19884671378894 0.289845504752026 0.607607596915471
-0.755518741976613 0.459481610490151 -0.103077455534405
-1.05655982609739 -4.546836814069437E-002 -0.191505929974702
-0.303235188724604 1.24971843865466 4.425830782610100E-002
-0.126322370101191 -0.860718859956484 -0.388532836660884
0.962219192617593 0.417181341495815 0.906764222198063
0.596467181363155 -0.154372516531826 -2.99016935236089
-1.46517557799630 -0.904140357700076 0.138318462488345
-1.34979501154318 -0.273310919889745 1.39995968588436
-0.993032860998601 0.813139190591255 -1.08097125913036
-1.32944079838764 -1.29201843101506 0.510214078223829
6.803120984126326E-002 2.01847455424852 0.279333373247430
-0.296182589425318 0.655026985618039 0.413177833153472
4.854471007778403E-002 0.725132839037863 -0.789029364775768
1.81720908915414 1.42012789067619 -1.92865265544873
-0.462196918465800 1.46849940198091 -1.67765221651916
-2.57599455442553 1.08989358084804 1.80375109549450
0.810672025062619 2.453300530969509E-002 7.012977411511183E-002
-0.357592688137066 -3.973449617518490E-002 0.327129229054704
0.562257633714330 -1.01191540365153 0.302327655018009
-0.312377752066723 -5.234093328875017E-002 0.219105975544280
-0.156572545373352 -2.12194994958166 -2.10218612604819
-0.546527524307031 1.02170153152774 -8.016285580643789E-002
-1.51222654749267 0.207227462304915 -2.13845858543991
5.484450825251188E-002 0.158402157812712 -1.59225784163570
1.55922540775591 0.589378455889652 2.48124059585616
-0.689791601362329 0.937639526410773 0.739960014104644
-0.470552272706125 0.403572467541199 3.882196246499671E-003
0.318751985097141 -0.217559862662663 -4.761104201669199E-002
0.668641093351347 3.60979818959609 4.51141377375024
-6.377923861499812E-002 1.17608339225389 -0.158948928193890
1.74366465480046 -0.983031308768791 0.875030374871003
-1.74423664382820 -0.629581868382899 -0.301094064164348
0.433374744322792 -0.355818625121011 0.246207132455826
1.35632333350633 0.281212018888305 0.662862036173201
1.01932735602984 -0.687965182232836 1.69038464615211
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-37.4849278538623 -4.29607886065773 -23.9207004628715
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.08003070509807 0.500811329275216 -3.45243808977651
**************************************************
Configuration num. 234
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.114926882947539
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.0077432742829 0.338868131422073 -0.177148263233495
-1.512340124713091E-012 9.75178656990407 -7.220210600866150E-002
-7.858141187023981E-014 1.516479712275701E-013 13.9567159747084
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.42403017145532 1.72489128421777 13.3503625454471
3.35352173207189 1.06969400258884 4.99288702110663
1.25576777850648 4.18084226082623 1.34289158191467
3.64818815437814 3.41121598003518 3.07765160729955
0.662970997145597 1.21745761770149 6.78482220329294
3.95282886532472 1.31582946141602 11.8965021504295
1.13032500716031 3.93892847937027 8.65475517966404
3.67278331432991 3.88244458917793 10.3232976562461
1.41373520670364 6.85821459811538 13.6785265701097
4.04397162244163 5.67635297165886 4.80971828709081
0.710265346518228 8.80759311178372 1.84367415183622
3.27530970329749 8.09968420063190 3.27666357058272
1.71020270546615 6.30199525568120 6.62625250500680
3.83379100469755 6.35719756258430 11.9324481890833
0.680923072722940 8.53845491297833 8.47620168585960
3.53294179010610 9.60135509462499 9.21383029746218
6.21422865604953 1.26311703071066 2.913511231269481E-002
8.36869358003345 1.23130307391339 4.71686260463572
6.12466126779026 4.00251059482195 1.35464322136691
8.85175355261033 3.08755027948431 2.23184609714454
5.99255590059920 1.93965766948892 6.59318413070603
8.70141526759256 1.07001299572789 12.1250932234014
6.10295702186911 4.57847285706194 8.35515686006551
7.56384203590304 3.82540375763701 10.8892274251316
6.39764583807185 6.58201875489259 13.6036292054956
9.02608479735346 6.09859764599605 4.97236610993793
5.54396470204158 8.76938383532870 1.56257338241533
8.22563285790144 8.29093018412393 3.22367717462763
6.46107669784367 6.68353085316859 6.21807592620083
8.81127937864244 6.36181227537801 12.1661293735265
6.27982983605216 9.19211547907914 8.31787290400982
8.43236022536489 8.61632543955244 10.2432689408245
0.784104021037949 0.664834099608478 2.11299853683957
3.10060198292773 1.82556210742750 3.43771501645644
1.15179322741141 3.12784376416012 0.164977702012885
3.62952384697628 4.18271902807913 4.48695097698439
5.20146744265082 3.43267902555036 2.51824132753130
2.70614834334781 3.91785292872550 1.96726882642560
1.97774533980921 0.931767912042602 5.82394486357818
9.69090270906666 1.73772701406764 5.35015519458199
0.136040703947788 9.863533814941156E-002 7.73448291970798
4.49870956195499 2.60803833429687 11.0680645533080
0.670540390006089 2.64474759873581 7.55635991360920
3.32997601195239 4.85664474237892 11.5413309923496
4.71690092301151 4.53149017678023 9.30245381877652
2.38807572969217 3.46266602547530 9.57594822067436
2.30800416855435 1.76179129914202 11.9538147590318
9.94974994782982 1.45485771428096 13.1231687691548
1.20342576404353 5.75470928863763 0.948389304050657
3.73548325610164 6.54039271936317 3.47126064008059
1.12871093671160 8.30466787534562 0.395323001416181
3.58633948042387 9.28848654478781 4.40487973843607
3.98288400192600 8.60016887271786 1.84182268977338
1.71504328070521 8.13088939463412 2.97370932953476
3.19826947574296 6.44870407905253 6.00127275355966
0.505715314288987 6.02890498488193 5.54796547530921
1.72179873019518 5.11737715258365 7.78078664051087
3.54633811824009 7.06197661147638 10.5275733620068
1.46884630556005 7.69918777805769 7.32953449736612
4.03711186923460 9.77835589614660 10.7675800101252
4.56363341111243 8.79341245105770 8.21756358706135
1.99202077614812 9.03264894104173 9.37760751415368
2.95217375858491 6.84414420918435 13.1348593219099
0.304536665021642 6.56670455121009 12.6030458730730
5.93914842822092 0.607907684288082 1.48659297510438
8.21621355103805 2.16125176129297 3.33932950721686
6.30250713077695 2.89049803781144 0.169000026282628
8.54129327869446 4.61100424273958 4.95792227382450
0.185699577779114 3.59701022761548 2.40571080783857
7.60759642388728 4.32158103561810 2.21015748553279
7.02814081122897 1.77298072989817 5.39463835685060
4.56720156924117 1.50672163477156 5.91423440515522
6.34099073948451 0.969413198304924 7.78580995143522
8.14535215017034 2.30496816699473 11.2485823121108
5.94640025733991 3.43978576562970 7.25779106288434
8.49439160625213 4.86774467928121 11.7212442187164
8.802198711880910E-002 4.57562584879076 9.65804461026738
7.38681732764158 4.33897847681222 9.23996056807000
7.44813029403416 0.684755814599397 13.1087217233857
4.81249451473690 0.931281396259198 13.1493534938415
5.66529619808050 5.50480737134901 0.772918944302953
8.84642555975788 6.85366879805453 3.55219103335543
5.84342569960554 7.96459573871607 0.193039709884653
8.43255003125820 9.41521531649149 4.44062900857783
9.13964661459054 8.84249888495416 1.91561801062280
6.64251558297114 8.34303732496947 2.76338824694457
8.02941020494283 6.94471878249318 5.97069501835862
5.60567048844621 5.68544633513326 5.16808833488489
6.33368154246133 6.08500088756767 7.74817713299093
8.08002720555617 7.20934552631338 11.0064703232996
5.67942356575042 8.09401173367505 5.91808346313823
9.26854945497122 9.62599613116693 11.1775579930472
9.50179711074863 8.15713101388048 9.08852449993430
6.91136009931248 9.27505823279437 9.84304726572551
7.96664189108158 6.42506004988730 13.5486221324677
5.49260763919510 6.26760236450599 12.2900255746246
7.06320108437830 8.39347493507672 7.46383508311873
4.70047500699764 8.02701126883537 5.85154086659938
8.81601045456171 2.59010819483469 0.861350707560227
7.55705226202935 4.69905920260980 3.19514663609151
3.43094940577376 1.26868897412498 8.70507469617530
2.55815094418651 7.47380297184769 10.4051674079642
1.71515321305165 0.973189506768127 2.39392098831288
2.23880264307487 0.674302849422170 0.171111991907623
6.27204846571592 3.94891906702651 11.4845200254144
9.13540555986188 5.14856437045078 9.21389529938403
==================================================
Total energy (eV)
--------------------------------------------------
-775.667048393527
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.57855758431980 -1.39806491537244 1.00842391008180
-1.25410148979111 -0.936494761240919 -1.64393804125858
5.391173263938496E-002 7.992750784693793E-002 0.340386849785080
1.00576494601579 -3.26913103648281 1.21280649741016
1.21213775526118 3.02331193764974 -2.37093430328027
-1.80512916651548 0.254799341731798 -3.79146197899670
0.907124478275711 -2.98004702412499 -2.06910864590793
2.82032927329825 -1.05265332823959 1.70680331668237
1.34911278466054 -7.736351516622636E-002 2.51875213072284
0.437296466895888 1.49188126764911 0.829239020882630
-0.812466242459652 0.117957940554105 1.95550446939804
0.568339536343538 1.60751573595157 -0.461724632122941
-1.18643261937595 -1.85555676222543 0.279089703838229
2.39118802563140 -1.97472559991123 -1.32080439698690
2.47630306765086 1.27019998819598 -1.36869322326643
-0.124125851971388 1.60643413401949 0.164702874216903
-1.11585639347308 -0.134736337464749 -0.850550039027958
-1.27376506471579 2.07012807316777 -1.74125370050692
-0.192164259168635 1.93131255749504 -0.773877012924426
-0.265115374685107 -0.592846895158893 -0.563758984237742
-0.590674811734481 1.02083577039906 -0.646539232748458
1.524369514053153E-002 2.16711817228508 2.25858704168619
-2.90617668686677 0.902043523717491 0.250055142308850
3.799995528262162E-002 -0.292663670947059 -0.399356172907795
-3.83709243280311 -1.69193806179626 1.27252549515256
-2.00962514288065 -2.17783571009362 0.162540240632018
2.27939708886889 0.124927425460204 1.10872942558211
0.275696512309893 1.95192145042250 -1.30142746274184
-0.686743444740303 -0.573437764529809 -0.455355164345888
3.874137245024634E-002 -0.307598020454713 -0.583158517481767
-2.73717137905021 1.04296471467347 -0.449617301482065
-1.92403461482862 -0.923552867359052 -0.379690142973572
1.70231912731011 1.09390548202348 0.573399154183109
1.25497346949104 1.19517763032166 1.72487630295244
0.366560648909845 0.116809614635414 -2.05046936149398
-0.776512483798043 -0.899565243995985 0.369009805287974
-1.15602139504620 -9.218751478760694E-002 0.574037534725985
-0.189541746988751 1.19721873674952 -1.03521715167761
0.560155882981405 0.367252702674307 1.31499355635507
0.431485901561587 0.409304366793644 0.949196359306135
-0.745752677202198 -1.92888542962396 1.84121128557597
-0.178241769086702 0.503398121570881 -0.507448369715097
0.872908846005887 1.91137390238725 2.28567343487554
-0.230021624535069 -2.397432259201890E-003 1.45548582977929
1.87125147459762 0.671457773908978 -1.42407638127899
-2.61430287048800 -1.23980092435366 -1.33962577961142
0.241118847553928 -0.259973358804134 1.16163319938448
-1.48196209744219 -0.374641774075073 -1.52844088270067
-0.179130824947371 -0.291676207912421 -0.491120241292886
8.403225309055934E-002 1.09003039503503 -4.857369709932079E-002
0.394010931364465 -0.557478190045689 -1.35667967720052
0.515039485662529 -2.15007665184740 -0.692512271017442
-0.352332414851352 -0.410594927338531 1.33452655564878
-1.55945251255359 -0.133636158398561 -0.384579717505028
0.275322463721637 -0.896616634233510 -0.661387014698331
3.86346374733557 0.678640725610961 1.33954419266916
0.560140784021137 1.68492571780837 -2.10010198841072
-2.83886458310529 2.60410908258388 -1.26586210559682
-0.913318960355409 0.619894889703467 0.770650077764461
0.104945608113827 0.406213911095318 0.584830065419923
1.92318911973750 0.328435412182947 1.41996183841506
-1.12484447055302 -0.771283239535199 0.143721677021526
-1.66749946201575 0.820505605646421 1.72826623735620
-1.11269733205315 -0.714775472323878 -1.80704251102745
0.251292084455383 5.075232625258052E-002 -0.724518340244988
0.643744150910454 -1.26882642466541 -0.161666382174640
0.430516436614587 0.774518801983321 0.594627301570756
-0.483941199353811 -0.503411172510532 -1.22411088115402
0.660712697762701 1.43284501367330 1.20412882188615
-0.594246553607691 0.410416233533699 0.268454893516239
-0.367460790581151 -9.023959845633898E-002 0.706369839503081
6.392374189717176E-002 0.941469846331998 0.225625076944072
0.412453046057036 -1.16805019150834 1.60389095266314
7.042016031840959E-002 1.13388456758087 -1.36019599042940
-0.211412930198713 -1.00486070968593 -1.41208923050935
1.07728172877349 -1.21468469865763 -0.407014277779322
-3.11175054548364 0.522561334892240 0.400873165572087
2.63362414122049 -1.36436618392571 3.39352425111514
9.530576431623261E-002 -0.355632256687676 0.248019184969817
0.977859849983375 0.126349499008020 1.50921979034101
1.63253430982053 -1.61029756746099 0.192292331051033
-0.553982737019775 0.762932201573131 -1.31273977775659
0.429078971127562 1.48043645924259 0.212412163453164
-0.325531757411312 -1.98826789867867 -0.940449534183259
-0.621117600176331 -0.697305304974844 0.685830473934915
-0.533718025065775 -0.662160513815520 -0.432107924372356
-0.480692323937707 0.703322628027988 0.511960298350945
1.02855229442771 -4.564977019060303E-002 0.580914125281644
-0.603332692640535 -0.513893615134565 -0.334671747959789
0.119118132534195 1.33392895574691 -0.317518918054722
-0.323718375529402 0.253082837122948 -0.153099884675407
-8.938525832223379E-002 -0.627694081746229 -0.581982279978428
-0.486502490669117 9.125215760568732E-002 -3.884827417385207E-002
1.98879060739886 -0.905020674571287 -2.208288887138161E-002
0.765338429326691 0.546284584525527 0.616518058657523
-1.09333006213056 0.457016044433410 -0.923462340922137
1.07426838768464 -0.472947127804553 0.221097011580752
0.393836984786298 0.313168973606621 0.179224882631710
-0.490560801427351 -0.252674941332402 2.711164383969868E-002
0.408988141606625 -0.407256917701381 -0.150479308937766
-0.124439785437782 -0.891528825113790 0.167042016166834
3.15608125589418 -1.02201102451859 0.314547587884449
-1.33414823757747 -8.517786675034242E-002 -0.206264031979657
-0.294375623830651 1.16067478738744 -0.292973505913930
-0.512846104177452 -9.849265743062775E-002 0.122836026298283
1.66312333737934 -0.630848709833010 0.231440834817233
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-20.0105071460073 3.24168512306511 -3.86058520553204
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.71154782023395 5.43202970892533 -0.961942231594995
**************************************************
Configuration num. 235
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.112322553030012
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.0105841435227 0.288493194956443 -0.179078732677584
-1.495654909013523E-012 9.73598974132840 -7.902606110420349E-002
-7.787984067083921E-014 1.455468776672605E-013 13.9726569943686
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.46853627298958 1.66017332641177 13.4667454836609
3.32394881425965 0.927050037691423 4.92833715248081
1.20977428172572 4.13351654413086 1.33333822691235
3.71171660904363 3.33221988603957 3.12564610173657
0.727024430522799 1.26352985888913 6.75423378038324
3.92159042244416 1.32705107929458 11.7668641329852
1.11771971264755 3.90726429615850 8.60471626235515
3.69517161710907 3.77629137365583 10.3628441611797
1.40915371107964 6.79033122335149 13.7550718725661
4.02427228022623 5.80955161692187 4.74559801544855
0.599722258332783 8.81635462294666 1.86574010920713
3.17090401138257 8.06995023605074 3.23081371040710
1.74530765898414 6.27549047937482 6.70249969312285
3.85025065826373 6.29980396295527 11.9631677576319
0.740191055974915 8.56527615045044 8.52735113964384
3.54239970186842 9.62853373956387 9.32683361209727
6.15992777442021 1.26293924343894 -5.061999945226697E-002
8.30624270545478 1.24836357109474 4.65260979344354
6.18978184689762 4.02355291630302 1.33386850866809
8.83638660519373 3.07886362947578 2.15296076497559
5.95397461463802 1.95309363396404 6.49546266117500
8.65398804063737 1.04005682555198 12.1619723242947
6.10787008137921 4.57311342786093 8.36957797479289
7.56986994692703 3.75350015238648 10.8682045572218
6.26776481762370 6.49002960445877 13.7479749147479
9.02348013258773 6.03790827847426 5.01728230562631
5.55724352459955 8.73728951077930 1.61810406195369
8.19833342000429 8.28055120001939 3.22548890801441
6.45088067178894 6.59760145671393 6.25096941956698
8.80894530588055 6.23409109440133 12.1802693559666
6.16896811769664 9.22868777864381 8.32257923125100
8.36492967279931 8.55644131224919 10.2181295407806
0.778657662793583 0.693571931919867 2.09274519929242
3.19018763185883 1.81050020298055 3.48734756152084
1.04254324656235 3.15538960798477 4.509435146093059E-002
3.51938032353120 4.22888763261516 4.52466242164942
5.19848313422153 3.42571151651354 2.53711789024437
2.65020911190095 3.93465121209599 2.00136526702060
2.07328938258059 0.973298306381963 5.95084601095972
9.63295402468657 1.62729607089781 5.40285686153365
0.117624361940343 0.114185007251115 7.78320199204147
4.51337869512617 2.52293509815726 11.0303266834716
0.713638066556972 2.70129102462628 7.67248113681118
3.31336911296033 4.79846701596346 11.5933595503515
4.82753242405971 4.48994352176293 9.31154788889047
2.39346588836529 3.37477248137606 9.46397965583291
2.37996747068859 1.80465251358970 12.0362071623965
9.93797179865171 1.34538695814172 13.1114781428368
1.23506885173371 5.71068468008651 0.957974043069666
3.70656625644434 6.62865361557716 3.51803410171191
1.01003361658529 8.39762251526336 0.329453312374193
3.60392822933498 9.09773502501894 4.46605434514458
4.00737087631757 8.51165319120064 1.93163118853411
1.57350256114419 8.13593074966710 2.97195233799119
3.10738289614725 6.41302114752076 5.94263941042914
0.451308615919899 6.23121489271371 5.74703180543130
1.78081078755892 5.12294779457557 7.79655477342420
3.41618096634152 7.02513110154448 10.5606953100159
1.54359741144987 7.68761005316673 7.44813347191894
4.00118325323076 9.65755703915277 10.8703388079004
4.62985650005131 8.76820118328100 8.39202977092944
1.98380689885304 8.97620326122958 9.42578671664766
2.94786237653874 6.82066556099820 13.2377684857414
0.280896464419070 6.39913329752688 12.5734328218717
5.79602427711732 0.562335733866556 1.40019755020360
8.11157402066801 2.06105568361147 3.31472938235526
6.38018998892937 2.87710547828168 0.149768163409801
8.53835259321408 4.44142251212412 4.85148091891875
0.163253164895157 3.63678405956853 2.56160878961682
7.54391865235082 4.19670796684318 2.18876730199374
6.99823480159212 1.71843362399591 5.36172604748192
4.46899724689205 1.45238520205154 5.90402490071691
6.28563580232489 0.964834724049403 7.83485745011868
8.17925384424387 2.32937352565486 11.2360341296072
5.92698865124400 3.38088917963296 7.20782283255007
8.43312056359154 4.79376265264813 11.7250236228250
0.130683666357523 4.46317516727308 9.82002193897624
7.39662703277786 4.22085277283963 9.32010190790216
7.41771342401242 0.586443627045733 13.2636331387604
4.83073232500308 1.01699873295224 13.0921968383371
5.72727314131746 5.43109006138897 0.735807324098594
8.85535789508984 6.73619417045808 3.49950640979590
5.88656770487531 7.93474186070862 0.227167487701667
8.31716300542853 9.37602897620059 4.41055093879344
9.11365440568680 8.69141784655486 2.01872141932213
6.67694012378324 8.27275287991149 2.75026124157990
8.05414681986324 6.78065202483993 6.10278728947374
5.62404571632739 5.61920265881699 5.24519018667065
6.31155018911468 6.04797719344291 7.79021175069519
8.19444753474212 7.15426931066505 11.0275682154344
5.61848026828405 7.98918775582556 5.99856165359681
9.20819758059357 9.56917960965248 11.1527702046807
9.44949267179984 8.15826101439225 9.02110502590672
6.96791878800241 9.17490113962165 9.76584274012257
7.95728696650268 6.40502945332729 13.6220428860328
5.44745756376642 6.40184653725135 12.2736822337646
7.23956097616759 8.40140092189423 7.67122330173432
4.69143019839640 8.16840752049577 5.53887520045485
8.76409923230716 2.45180600034778 0.835026689444803
7.53550831112848 4.17320912445331 3.95668399039414
3.34815128988139 1.10358275302452 8.57321350048737
2.77194089610909 7.64368016304521 10.3884401118077
1.50161299899720 1.19236236756222 2.39272322053902
2.52386529265063 0.892687283997847 9.241518815852676E-002
6.22122508788144 3.69976207029225 11.3610320328669
9.19818113078810 4.92838731657778 9.45590832426366
==================================================
Total energy (eV)
--------------------------------------------------
-775.743710060513
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.03360291001628 0.323561173051224 -1.87383132300332
0.104992636694762 0.740389259093770 0.275968747079815
0.164978923045410 -0.577318912463057 0.899906694444995
-1.97147621668366 1.15537576518673 0.267067845968482
-2.04510347065483 0.985831733090620 1.64686746211262
-1.01263051961792 -2.83546565173555 3.07121558635603
0.918162223575795 0.503228570243034 2.31986310135113
0.459130331637783 1.72617735298498 -1.59115046908014
-1.38683055201570 1.94407160072541 -0.946320501157319
1.69973052541950 -5.08851216116433 5.04102465768913
0.534878060571199 0.355428419594597 -0.934266487747922
-0.931210840382919 2.53499452079082 -0.339492421283007
-1.89686880472095 1.05797199417273 1.30451128621235
-0.884824443010071 0.323959404187903 -1.55754729192701
-1.05597000292798 0.178084079008091 -1.68062927691540
-1.41653586678466 -1.22713852822317 -2.07916566224688
-1.14663244542069 0.558200677870570 1.61648222885204
0.791826534754051 -0.909638198053806 -0.171825231201003
-0.407768761481948 -2.38674215566536 0.789016504207990
-2.86537462381438 -1.13075236023166 0.987629329474298
-1.75801830426723 -1.77404005405729 2.76422776821054
-0.311561815397960 0.790608951190478 0.904429308105949
-0.409862028197330 -1.90170051050600 -3.209551220678863E-002
-1.41272917301856 0.267808263965190 0.830633565303129
2.74166688264123 1.81029394191306 -4.71975769031451
-0.926444908819075 -0.791758241645675 -1.79187506032853
2.10574674070003 -0.232685829814829 -0.685994699321000
0.593306001193922 -2.03124716144005 1.32874799281887
-0.948629426126304 1.24626594816912 0.597941386617153
-2.15852419498938 1.35991022627480 1.16616883369177
2.44417699561000 -1.75197696878201 -0.939041532441894
1.26866440945078 -1.79178628971192 -0.448361823017580
-2.43112251989813 -0.595980121634070 -0.832541283373053
0.134137286549415 -0.858598298200114 1.23341043257974
0.560667768164896 0.505988980480840 0.247927868042063
0.619456479943134 0.149246093712329 -1.12412165431134
7.164362385971759E-002 0.413939539028942 -0.848664055568059
1.82920897315260 -0.829393285463374 0.834766007442009
0.122045645207956 -8.110481930697550E-002 -0.296611593863409
1.07951537564198 0.840370268419542 0.610546788540054
1.10961811360203 0.751196858422001 -0.324482954513485
1.15504119184588 2.75814572889734 -2.77394447572613
-0.656330057891818 -2.32373683418684 -2.12951189376667
0.645796196014462 -1.11424666195367 0.106824959025616
-1.99198556713573 -0.459517831773694 1.44158555781898
1.40476597340702 -0.464335797832441 1.24509040314621
-1.28847041528069 -0.286355446785976 1.01867009104538
1.05679686208867 0.331729735252838 -0.377035612289372
-0.728091714207280 -0.362446603268327 0.517367605304145
4.766974238986835E-002 0.592237839925073 -3.10482431652360
0.594803312574065 -2.57538225987542 -6.402435923060441E-002
-0.392151524013681 -0.566952684009116 -0.523687835065464
-0.471583679675063 0.196249724224260 -1.713281683939528E-003
1.02304611013552 -0.507833167721220 0.549416435550001
1.87156211884230 -0.126903121298255 -1.02697573620992
0.182910245279733 -1.48578273100304 -0.934656825763349
-0.113563041317939 -8.990723165562306E-002 -0.609216817149166
3.36196599315620 -2.59014261311013 1.13818294090811
-9.344466434099818E-002 -0.313773318356822 -0.270571973807553
0.191467145632369 0.703542784955828 8.806429478501099E-002
-1.30307990845387 0.101358876358017 1.36065631818354
1.79882847850987 0.995795935126111 1.73448346436623
-0.324725542135184 4.949685923760388E-002 8.160611050841178E-002
3.27545067604329 0.580947119107175 1.32885008987678
0.548932749489912 0.891803595064992 -0.180423473043692
1.96834311907647 1.37451698766694 -3.32305516532720
-0.304062069443400 0.911881150070038 0.760406552168790
-2.27120339048871 0.116547796697473 -2.05590480408909
1.21013662916979 0.872218279555931 -0.871888408753933
1.21412382610639 0.209972799271173 0.152115253057552
-1.22375967567368 0.444808134798046 0.826466816190621
1.87281403657496 0.990964212136937 0.226437871042235
-0.301294910490225 2.15728969589462 -1.61317216763964
1.08231972187963 -2.54245709221282 0.401202365657697
0.197258296936599 1.65990532451519 9.668006636402439E-002
0.622803461666284 -1.77239095784933 -0.175184873305080
0.126877825646265 -0.456736712287986 -1.27238840252267
1.11014757778064 -0.165369866675978 -0.620393484500999
2.80480874744480 -3.134218433852141E-002 -2.29069752139958
-1.50355696130155 0.128515455347605 -1.08254603726543
-1.65777017688826 -2.73592298151728 2.42094711463201
-1.20777261924260 1.45397416663818 1.25973680471656
-0.587682032675686 2.11632944757039 1.57423529365440
0.108642404651759 -0.641906572996337 4.953470779087264E-002
0.691341635237155 1.14690353222494 -2.10000435554312
-2.31883665412512 -0.366931478726946 -0.582848853807536
-0.788854093055777 -1.201369275605411E-002 -0.441938481659483
-1.28052021005542 -0.491371913536971 -1.40567873349548
-0.237894172874122 -3.697835628087390E-002 -0.475248805402253
-0.898457739179718 1.14349554631475 -0.830886599141519
-1.42867752064327 1.16497322699160 -0.892357230691768
-0.612779934610181 0.726425183722938 0.434239203728912
5.122210722050892E-002 0.212784642532097 0.285739150128493
-0.688579038074928 0.505917641067785 0.900891897137649
-1.40445998003580 -1.214266716601339E-002 -0.583626008259325
0.195355135545561 -0.509762864797084 0.783172112951123
-0.756140827603105 8.871276536071632E-002 -0.201770160115072
2.38573114905277 -0.412808945931581 1.24308219934697
0.176651621751518 -4.243434652661145E-002 0.158438890407474
3.66753887910934 1.53954687705439 2.47351767091160
9.461897404979581E-002 0.235638517781446 0.581866778832534
-2.85097521385116 2.42126373738588 -0.348690829446680
2.21137302386128 0.928410506303745 1.02673494618022
-9.350829772622452E-002 -0.365752003832642 1.32528345571460
-0.186769621824724 0.304938486277229 0.410944603646963
8.854542109156865E-002 8.166060261354113E-002 -0.357028384104198
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-17.9549653060404 21.1463864220498 -8.25126121946611
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.11237111301235 -10.9322311002209 -0.501311199761771
**************************************************
Configuration num. 236
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.112322553030012
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.0132087704128 0.240633458073726 -0.196334377169826
-1.487549544138287E-012 9.72247582530901 -6.993410127759553E-002
-7.810296045832593E-014 1.585773101596696E-013 13.9968010444274
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.47851517597091 1.63398779032936 13.5465024861862
3.36098674034895 0.887615091356819 4.95472094655173
1.25998557273292 4.08952192469521 1.37649306951460
3.70660661247379 3.32073537801038 3.20093629184201
0.715133124624466 1.33997190839238 6.76622096183742
3.85956745932883 1.38621997277855 11.7962982694215
1.11612477960346 3.88772971535915 8.69601300810982
3.83578341559898 3.80608854462290 10.3476556614742
1.42797240764468 6.83796219866893 13.7526226807701
4.06502386578023 5.72653782537267 4.78020455817607
0.585183352977939 8.83237446676830 1.82037993014926
3.10656334369948 8.15762090797852 3.26872877848279
1.72500486874192 6.26179443404153 6.67977736155646
3.76638134511233 6.21934455919606 11.9385061988821
0.763487159813937 8.59456851644881 8.57514885040511
3.50365169498266 9.49953348853365 9.37797031275508
6.16583005312448 1.28667043926136 -0.116237559163062
8.26868266715493 1.21843420315406 4.54405843168031
6.24815488122212 3.83706589061314 1.38057543733853
8.77838564401779 3.00150048026665 2.11905967385860
5.87426331429512 1.86279985535517 6.60002533176159
8.74034828067230 0.987469176266371 12.2639230364756
6.11546780971153 4.44867274761226 8.41014028417988
7.51030461397271 3.64107443639879 11.0203109012818
6.25451862169728 6.47575451824101 13.7097686238775
9.01100859650020 5.90255317239464 5.00734868484706
5.58017729546217 8.69452861612516 1.60002099208690
8.24656887857445 8.15460657675699 3.19960418663428
6.34954488978557 6.57224146382712 6.27645345855109
8.75109248664468 6.22510404859831 12.2430422702950
6.17675810932407 9.18891521206835 8.23642957094258
8.34806162446063 8.49386966210072 10.1388615386354
0.665649662018956 0.789036930972179 2.05696525081008
3.37321742883384 1.76396809243895 3.56508785979810
1.01705670467124 3.21061655018611 -2.514811662195286E-002
3.49780779946016 4.27029784331024 4.55434087536218
5.20187471752029 3.42214480664625 2.55554376539897
2.70178736153790 3.82620598580922 2.09865506379199
2.16931746177999 1.00414487449797 6.03642667429486
9.61788546586200 1.59159901675949 5.45311931320103
0.299174139251058 0.139078041544484 7.78708927464129
4.72350268871741 2.52824249566782 10.8822534069728
0.575812329221502 2.63565463962707 7.76007282665672
3.34897506637500 4.57403507300095 11.7159602750677
4.82339285767404 4.56116093461408 9.35958467282031
2.47360822383696 3.28853691116932 9.53326883791762
2.35663716197483 1.74229588867423 12.2225013833375
8.638301946181955E-003 0.936358447981051 13.3969155132159
1.21319136111877 5.76165596983348 0.976814275379132
3.56373558414140 6.62073659116520 3.52672681726142
1.04548876376432 8.33657185091303 0.297022452198086
3.53932540791209 9.07110259510336 4.46983157977855
3.96761401495398 8.49923446760867 1.94307680599332
1.45743461509001 8.17438374520871 3.09916526916352
3.12007195767369 6.52106894745158 5.85783857989136
0.416862339305446 6.22146060626458 5.74677572630401
1.73818943631498 5.08110178412581 7.77178182655524
3.43321149019654 6.94244135992190 10.5765786615661
1.52675559778409 7.63333139643418 7.56940303254843
3.98347444748298 9.67897186571295 10.9808908515616
4.65099497172574 8.57724992270697 8.77970620128927
2.00927566996409 8.86747951385470 9.69186629182710
2.98493423403689 6.76618943392056 13.2515171770221
0.439455303147848 6.32903653839768 12.5654752715325
5.79535417498055 0.534268899716250 1.29716861373868
8.15578366676756 2.04012110091576 3.17775764656814
6.44457497037536 2.91587819726127 0.140939121601393
8.74124751525951 4.39332112985048 4.87220145699339
8.726108848280399E-002 3.67372866051182 2.38531875287747
7.66184721236660 4.22279837106766 2.07887804850558
6.94552255686380 1.71120225053528 5.36792080463653
4.58489252110257 1.46994962019572 5.81873086587543
6.29887041229623 0.971599690302912 7.79211665925020
8.27703273916449 2.16669558335247 11.2751676180537
5.98882733989938 3.37775570205619 7.19594063831791
8.44243025951370 4.70064441103880 11.7637816179797
0.147433932015966 4.34085450420370 9.86276739857471
7.51443107229059 4.21723935088855 9.39130995821528
7.54515971474999 0.552103247833740 13.2254903226412
4.84554557200077 1.10539906783742 13.0505382796981
5.68902526656350 5.30118871050801 0.760931920400811
8.77913008235955 6.72909493928850 3.60101598850497
5.98040453844924 8.03487085167671 0.218931550886069
8.39684295165674 9.28158030049733 4.43364166316779
9.07000952777859 8.59745628801698 1.86018402173575
6.44043974156760 8.11336131189078 2.91999560339008
7.94237227753205 6.59199517261056 6.02909118147445
5.63319368819746 5.53795196356891 5.18108852099344
6.21261358841612 5.89919170368368 7.71709886221372
8.12913980850408 7.12799070118788 11.0502799112938
5.60313749903321 7.99863425935377 6.04537830410009
8.99047467020638 9.43157853268559 11.2609689985507
9.45624149533234 8.19654679679797 8.97374580738328
6.98250630712693 9.07866120920607 9.66719344709253
7.89550575343921 6.42001919818560 13.6065659674553
5.34850618322877 6.35856809752789 12.3748786215925
7.02715726959806 8.32680445831375 7.58152905274643
4.85768328068124 7.99437850201654 5.52671554985465
8.83105452445776 2.19089380347576 0.884145804121537
7.83124420865898 4.43760935670551 3.65220855716006
3.49436316337046 1.18071961786547 9.02600746787388
2.78823491367095 7.48702775002884 10.7010716863588
1.62686167496772 1.03670407020721 2.45337886859802
2.38547788806984 1.22228262948318 0.679579004383304
6.17070895245550 3.85711012849060 11.6884894088577
9.23301875160230 4.85085607514552 9.60444188353541
==================================================
Total energy (eV)
--------------------------------------------------
-774.221623670801
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.06215143373825 1.98952971132912 2.29793946201283
0.178367933162253 1.25137238898158 1.34556467704756
0.524511501392117 1.76635370978595 -2.41687439953325
0.687250109951479 0.462429630584561 0.719857570779113
8.064288508149754E-002 -0.273255221913389 1.01788350009131
2.60069730617680 -0.776830404117480 -0.757966687810305
2.53748628465607 -1.60037505002965 -2.188157564594659E-002
-2.38525664013251 -0.975847021435401 -5.481199875026659E-002
-0.131613800437563 -1.46141402467571 0.359077433232184
-0.777650972269707 1.11449891441502 0.153494418041548
0.285256424029690 -7.116217633967284E-002 0.139545212202756
-0.570036754642766 -2.71567986762309 -1.96435665266030
-0.247890731442958 1.74600263837830 1.18198304869259
1.05913556937327 -2.51027416582732 1.81576798861985
1.75244256904766 0.205643365576743 -5.515743524304045E-002
-0.601520446910928 0.483500743288590 2.79094537372147
1.90655255086033 -1.32572219143933 0.595359399333540
0.417875069036845 -0.353234706055277 3.53127481413614
-2.85444123605739 4.23245917160534 0.829722125269734
1.62517617615979 -3.577678952908245E-002 -2.79831048615149
2.39483928372647 2.55121202186528 -2.58388928535391
-0.189032505398191 -0.762941539772844 -1.01701324374584
1.52255822523517 9.533447359829685E-002 0.533173735538179
9.726627287564242E-002 -8.124875248763558E-002 -0.301137622800586
-0.842010746636238 0.279140443939344 1.13339945915108
0.140460834974394 3.35539102485638 0.406639636737445
-0.378223375699683 4.922722640154117E-002 1.68919972502701
-2.99250275992087 1.66956267119105 0.113596772799505
1.05356210230611 -0.914280401869427 -0.745367001748125
1.88207531389018 9.974870512420253E-002 -1.43435947111331
-1.46207198963752 -1.74427873681900 2.76704706893240
1.47081888356304 -1.80518159548454 1.99710110389411
2.72088724895797 -0.544802087839174 1.62011096315987
-0.810806721640130 -0.399843632284582 0.270618859913644
1.01367467867120 0.167785445010216 0.974884944015568
-0.158982567828151 -2.89529769576425 -1.16734031463074
4.851620028816529E-002 -0.317403535714629 0.177541820085569
-1.34494561062139 0.227060429171011 -1.33464480644824
-1.22164487722677 0.550225962844836 9.797555489882759E-002
-1.43921688692024 0.323460707382408 -2.05705920440476
0.294964236302495 0.615923784687186 1.932594985025021E-002
-2.11985293825974 -1.27912083370468 0.452560656904151
0.667382422225786 0.814631792701977 -0.346645138933084
1.01326752210573 1.86451401281865 -0.210076341427107
0.281636960338867 0.540993861988103 -0.375678002076787
0.147236450828257 0.705793746243700 -0.153472482654188
0.170515937147815 6.271561435079867E-002 -1.11609173128240
1.37190071551012 0.321862773556793 -0.415114104233001
9.297796215643378E-002 -1.97124939380751 0.973297964589298
0.881884478875886 -0.152043426608984 -0.574350000352348
0.194096959121183 0.128191974880098 1.26575857671423
0.538877817989859 0.962694068217382 1.53026931484031
0.294840167522716 0.805936536208487 -0.487655571725314
0.764268136117543 0.826258617059802 -1.28250697974069
-0.288504095356695 -0.929303339502569 1.65438184501513
0.552535798685476 -0.915462417899357 -0.523918709260841
-4.690708705015510E-002 -0.682093458336706 -0.315724554447416
6.57597617003732 -5.57848434868420 -1.72468803353894
0.693590809438916 -1.25979599553998 -1.23808459702256
-0.514825109311576 0.334911453764728 -0.659614444777943
2.12772455775061 0.572476806615364 -2.67456816701234
-1.39471432722663 0.541584976366810 -1.27778345363239
-0.987053662590018 0.514924203673002 1.656739871612844E-002
-2.58709303789390 -0.142504380662379 -0.278343672473232
0.741214156399295 1.30464878590150 0.515089845691694
4.296627601525254E-002 -1.53475758919050 1.29791106661301
0.102619283711495 -2.67975304861816 -1.32659031206193
-2.40382227318067 -2.86753587442188 -3.50553432010311
0.521500371895471 0.155743885984285 1.24108473879385
0.117771150529451 0.433416074167065 1.63372812693567
0.829371762668441 -0.321596359835413 -9.709859848544941E-002
-1.65956412566679 -0.420212838650877 -0.132771446645904
-0.110357254264571 -1.42314569802739 2.08084530580701
-0.960941394745982 2.04428589645505 -0.867873799652301
-0.507245588496353 -0.157328840881540 0.199299713957761
1.37316240823848 0.756967855923183 1.03495292186511
-1.675344125520681E-002 0.371819562823651 0.274702129198126
-1.90469504695841 -1.05777027656523 0.184479618126790
-2.94087558212505 1.19225059096610 1.80266384029313
-0.943811458712340 0.523014202372690 -0.213191341824676
0.915930612992763 -3.702156825407482E-002 -6.549540956349058E-002
5.025806042767011E-002 -0.886244566671185 -0.156188367119769
0.194446880177222 -2.23397198675242 -0.819308678926335
-0.331139433283351 0.183196969980568 -1.65538377543967
-0.593544962352290 0.362671700807834 -2.945210061846983E-002
2.37792923465334 0.623157202607349 -0.861131177154712
-0.462781578305037 0.582107944637987 0.209100514664797
-0.481814969115109 0.855273005452822 -0.244804137574341
-0.275371602870993 0.196140141984589 0.931315428736653
-4.523734048727904E-002 0.100142123691879 -0.804294357598645
2.92270347063138 0.571880872683196 2.17881254952500
1.29920594540443 0.719719927012032 -9.062122097432501E-002
-1.08141278363226 -0.540359597999057 0.866769230427678
-1.30452593379130 1.07202475609551 -0.276650685307755
-0.313140786624105 -7.670209171364493E-002 0.108055139559626
8.358365190407047E-002 -0.409116873930975 -0.872631176917629
1.12553816354976 -1.05766062012101 -1.18066077175241
-3.41043175157577 0.389297398839246 -2.24536696047683
-0.317284525310157 0.585066047288147 0.181127315854506
1.98207955305959 -6.629024395318700E-002 1.87962432382416
-0.287230202771699 -7.287312873069970E-002 -0.904818621895646
-7.29373502697644 6.27205077986787 0.559692351554562
-2.66880551125302 -0.509044796395137 -1.02635567323795
-0.149984242553996 -0.259420083516552 -0.955150854857986
0.902856287244079 -0.448819160531342 -0.528707251393044
-0.347204668930692 2.086658306576129E-003 -0.433731281204680
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-29.5240857863688 11.8944099745010 -3.84274552652899
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.04933582726987 2.06181668331986 2.89485953185659
**************************************************
Configuration num. 237
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.112322553030012
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.0125100275459 0.187378969625431 -0.201511464854304
-1.486740691972589E-012 9.71424979339799 -4.966877576459213E-002
-7.841798357711457E-014 1.444616726211630E-013 14.0167634137736
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.47517085662040 1.71560358621124 13.6252704889112
3.32427590653843 0.928536623552452 4.99938889231719
1.32647225910349 4.14783313492828 1.30368377059938
3.77971518445377 3.24714384443961 3.11577246316957
0.643340651075772 1.36629200576303 6.78846301560403
3.95792925245708 1.42892721050337 11.7918995578754
1.19516613711039 3.84701020378067 8.73095914079707
3.80432831366836 3.79735277717060 10.3003791115505
1.34999256874953 6.79245657951709 13.8261212275783
4.02839635435322 5.67547826873931 4.79351930794112
0.592772547699380 8.89827118383329 1.83394601900594
3.11878396270521 8.01566607714420 3.17943228759925
1.73168022845311 6.26134479760179 6.67150306532939
3.82907822951021 6.13471745121366 12.0329606611032
0.883738085338005 8.59730632992704 8.62168834911965
3.49982680853700 9.40313647804513 9.52044050512574
6.16708843902604 1.25599677557837 13.8819262783659
8.22728759065669 1.14070829847570 4.65852642995498
6.29461301302573 3.88958157030503 1.36195060450139
8.78628866108449 2.90655353943036 1.92689657687422
5.95836231951845 1.92186301342656 6.62787040962879
8.75599773078797 0.942480891904272 12.2552848092221
6.20050249037562 4.45502159052561 8.52337640367883
7.58657643683601 3.60133003436458 11.0470393988821
6.24664043409467 6.42258033155494 13.6817567189342
9.00026929814745 5.87449209953240 4.99765728275066
5.55551762868216 8.68164204058630 1.61430501583863
8.06796149125745 8.11279012124510 3.12623347957078
6.29265127238072 6.51679897031225 6.24866895560711
8.75575151959756 6.19477243191508 12.1863238957631
6.17417256350825 8.97126705743184 8.38479623056529
8.42975905686246 8.40776110434467 10.2058578365607
0.614779728581092 0.829678356962640 2.11585557687717
3.31149272123736 1.67375535483620 3.55676615075690
1.05523326327748 3.25874173953080 -5.510690891444413E-004
3.54105308778358 4.19087477972565 4.50485745495598
5.23172405098668 3.43786353665785 2.52838231085959
2.64477865480531 3.65235584916820 2.14175447326715
1.97685096926746 1.03030861300406 6.00646648158417
9.55642057976870 1.57193454969125 5.39953723887211
0.287268521377977 0.169051731798279 7.85543237363113
4.55700126851615 2.39644489528255 10.7049709637849
0.562914273868390 2.70693191878257 7.69593497659229
3.48813425316125 4.51831746436143 11.7712026334943
4.82081079127565 4.70450332266614 9.44112075869180
2.64299431746194 3.28379467716826 9.35001124632541
2.38684686708073 1.71739668407816 12.2660842676252
5.655534551030369E-002 0.927195493869949 13.4410613145235
1.27886330334373 5.68091077167591 0.987418375266185
3.58846947269083 6.53962408878033 3.49600461285087
1.09257502001660 8.21369983604698 0.426365762137518
3.55733865160749 9.01193069253491 4.46262798100545
3.94416665786012 8.67589898667174 1.88095226052718
1.53755400646473 8.27285096822567 2.98445153096516
3.24482701404755 6.50662811850284 5.95346695222067
0.470508884607379 6.15095945856603 5.67102748170002
1.68562961622345 5.03496201232491 7.73334757826860
3.53191750420225 6.85285925446333 10.5640703590013
1.50136792797337 7.60902935609782 7.54991145661377
3.88838747433458 9.76402534156610 10.9395928371768
4.66071693685330 8.46902580990727 8.79924275913813
1.98548974910871 8.86690774510060 9.75247290316422
2.92947994990482 6.72269794132718 13.2362797701664
0.366085589435043 6.36848056362697 12.5553677877561
5.81211521272322 0.597859692022840 1.34643693548329
8.28823074233645 1.88921149442472 3.17232413680936
6.43986033716463 2.83811096750343 0.108733985196119
8.73535835658915 4.25912093100991 4.84532926622007
0.141382864668327 3.68315509702754 2.36248695146180
7.66442030825139 4.17397698844766 2.02820521972133
7.05971521503132 1.75172423179569 5.50529939895468
4.58666329100636 1.51645826703148 5.86125656825129
6.21499271648118 0.879557922495585 7.92059567304598
8.36888173664241 2.20907672092878 11.3526730113779
5.93783015253231 3.37936845577020 7.34497674622743
8.51538535196983 4.65707173064765 11.7580067776965
0.164494825548506 4.35766958888812 9.89986458857775
7.41580706409338 3.99046683300003 9.48536719767424
7.49049201031006 0.604363662258557 13.2287361950588
4.82943507064541 1.23350289807243 13.0740064991617
5.75882289646396 5.34191413420251 0.788426370330304
8.68764653625241 6.73998008430973 3.63811714523529
6.04728084817565 7.96683370881432 0.182262953872715
8.40810074813671 9.20918192908831 4.34254055126280
9.04587155549087 8.60197726717064 1.74101881858297
6.47998419770790 8.06519034518699 2.96415860211841
7.85388544878921 6.36689730583925 6.05712818618219
5.57806046580633 5.50411135336150 5.05860375715927
6.20363152180333 5.85777118175227 7.74841695585741
8.00582273262090 7.12306313852565 11.0120288048766
5.68833384025154 8.08826462574996 6.01505568219299
9.04552207871662 9.35572202121545 11.4123130332902
9.56322002421207 8.09766846767165 9.06696282925347
7.06529207672669 9.16334845670217 9.75594960401297
7.90971299798965 6.51426989768586 13.5537835154472
5.39417361583553 6.25863525682295 12.3824201989088
7.05431702310608 8.08444741480329 7.43912452626987
4.85287365998561 8.48126542912669 5.68812637232663
8.66831395278678 2.20742989647707 0.680718292103524
9.25892099109747 4.14246266203182 4.01978628504560
3.32586784478688 0.754994369765422 8.54196862088175
2.74563124672693 7.23363253146920 10.5192128815582
1.33656943468612 1.01132297447879 2.63649763241752
2.40519161579986 1.10474660639037 0.546912081045387
6.37172504419368 3.65274444633446 11.7350053813174
9.28363059518647 4.33585204411823 9.36989302953449
==================================================
Total energy (eV)
--------------------------------------------------
-777.026029743440
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.220625971636479 -1.303594879063605E-002 -0.641795497540055
-0.101421973720533 -1.28649481637797 1.12069723253382
-0.338392149104078 -2.41719253013689 2.13535174283469
-0.887477646149922 -0.695579825657642 3.10314674805078
-1.76452205655720 -0.611281394726458 0.650537329451273
-2.79262959464639 -1.04058339267568 0.485825767957851
1.36151529332332 -0.754052641545744 -1.28581220576168
1.14629744693049 0.393770699842328 1.03117715441047
1.36427221196770 -1.47242869714178 -2.13374216381320
-1.09460710532722 9.850607640541134E-002 -0.160150516516972
-2.06330522160739 -0.524914469183184 -0.334948834309881
0.902492645379443 2.75372339925006 0.431530346951969
0.637445644987914 0.700527923017239 1.16449683526736
-1.07302596137964 -0.679020562852627 -1.60127577844128
-2.13973963586666 0.278944144332282 -1.01393992413740
8.479537203923593E-002 -0.377262075144744 -4.68076775399920
1.36941385518389 -0.383042294160872 2.11600410927310
1.84596917302192 -0.722614136439138 -2.81144077764916
-2.71830220259223 0.671182168669875 -1.02786999339678
6.883499997297421E-002 0.459513398070042 2.40736461391827
-0.629731725932250 -1.53579402012530 2.37867450755612
4.314381667299546E-002 0.702740081554868 1.83415816382204
-2.88370542850962 0.340806770721445 -0.184665622603117
0.452726308934872 -1.16526816985808 0.870268170478612
2.00033465961707 1.28222235386374 2.52427153676955
-1.30296999971220 1.02245025373335 0.310498111891230
1.28425653861171 0.762523220359239 -0.765897838242308
3.26320270835693 2.19732004525651 -0.197776683221452
-1.38808808445240 0.218624626402664 -0.640336523528895
-1.454738525684501E-002 0.884726447214413 -0.710373435409332
1.12197955087777 1.00169313911421 -1.08670404557184
0.549112556057568 1.80852074608688 0.224874848910567
-2.81398671846881 -1.69541231700344 -2.40533891592388
0.211740678997662 1.36847956715657 -0.150836946018229
0.535776527950037 -0.211803264957064 -0.807922795196960
-0.428374953928873 -2.21937188205287 -1.09198665870330
0.683244331306587 -0.332961439122639 -0.527863471334843
-1.50203167211256 1.27963350767816 -2.69607391128634
3.28888272105247 -0.117417490485483 -1.92443270521153
1.33459689016664 0.389893805502871 1.19335862660901
0.556980618130394 0.165503751814388 0.186829459761490
0.601132876432161 1.47074135644098 -0.590119937074615
0.419280910273296 0.915438065504909 0.772005207045640
-2.947575949328216E-002 0.407576781096812 -0.663639806652238
1.42064614576958 -0.572882997928569 -0.345627894820545
-2.72920564275044 0.297021340953326 -0.430373216829969
0.624376931142158 0.371917166089041 -0.688551149782350
6.502505698462670E-003 0.445243863780397 -0.758604497830014
-1.957702519077833E-002 1.31179275655878 8.138333734836004E-002
0.233981990567499 -0.196117808089455 -1.19540096888515
-4.742463733554374E-002 1.70857802889331 0.374630725733155
-0.316649088706583 1.26168285344210 0.933734856901180
-0.142269897556357 -1.45171601404941 0.796603511603731
0.347414563463237 -0.538890585873611 0.342439953286551
-1.95663150502868 -1.16959667763174 1.34061585889971
0.254340106760758 -0.455768085149851 -0.555590885024714
0.207643346085741 0.306015741557080 -0.375605090345488
6.12862950061531 -3.35718979548256 1.73434743928351
0.814145476095749 -0.750927757616071 -0.992142864023546
1.60560588533020 -2.259305464507220E-003 3.72541590701606
0.447399862787443 0.283888208449689 -0.415115563533143
-0.634850707241305 -0.590095996744127 0.223870787683599
-1.31642450328642 0.262189876874862 0.575042755679521
-0.821305397833756 8.764365614091986E-002 0.782749596360277
0.597596250571647 -1.14320365217089 -1.723046475489933E-002
0.271631607560109 0.459919670205656 -0.497762122223553
-0.227219816179251 0.991434959272811 0.853434919308583
1.00370302204042 1.28171630311508 -0.453760546550147
-0.867772910483419 -0.600139121528656 0.177973384527705
2.62080155825684 -0.717830477198613 0.560470555726257
-0.742731741913948 0.181879787560284 3.757351299915859E-002
-1.09820880126414 -0.311253182630400 -0.234094810915141
-0.517240097264299 -0.590019110510456 -1.08177079255098
1.160565351645366E-002 0.165850552094469 -0.995117729132900
5.746111314279367E-002 -0.674359798887012 -0.585312792645599
1.33451855610698 1.64364541042050 1.03276397003143
0.843131187102965 -0.513040762292469 -0.999198512575806
0.587309833851765 7.391994784408396E-002 -0.949987990473208
-0.591520600221528 0.178618189868545 0.119972288803611
-0.436889766252964 -0.524156469473831 6.122239595137310E-002
8.050929127932387E-003 -0.215088160622870 -0.327063814711010
0.379275608046571 -1.26639987724455 -0.142547158099714
-1.40169352284696 0.366624446826911 2.01965795942851
-1.00394323194318 0.910521769452438 -0.278942796407623
-1.45733571339506 -0.592241130738052 1.90616613229034
-2.32959553519830 0.894457000803624 -2.82257374986922
1.95619378297061 0.361255321600678 -0.524570817889135
1.84234171848547 1.66521475645640 1.73413036957567
-0.101588431121871 0.806139032449224 -0.103609171261134
0.499273151097934 -2.72758247289893 1.06815530216894
0.483989553373154 -1.28311813078148 8.955294319387611E-002
0.897707149959643 -1.58674041959871 -2.15356868385461
-0.473689510472377 4.738665781751239E-002 0.720513074305662
0.256795711916914 -0.431055609749596 -0.113691342547344
-0.343817525490805 -1.14966889042831 -0.564513692176415
-0.305938187293512 -0.274710013398685 -1.70329138278442
-0.228124493938853 1.11886016487006 1.94741149255688
-0.287886562997903 -0.845442092519343 -0.557015507865904
0.239551138939080 -1.076737209598576E-002 -0.223360684415724
5.529933511245230E-002 -0.973801728058919 -0.103354077582365
9.788861160851509E-003 0.141563292924050 0.352129070370858
-6.43716856727754 3.07730891536891 -0.477375894946986
3.44106869378434 1.45416181958532 2.43455257177974
7.050347227296535E-003 -7.834281895705172E-002 0.321471788637601
-1.41996763349035 -0.116585090410989 0.393056371035815
-0.589975068402339 0.221206250616375 0.108747556288038
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
0.239269943886631 -4.74905442315924 -15.2712927537443
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.62396949242404 5.77013489686025 28.4379589181415
**************************************************
Configuration num. 238
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.112322553030012
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.0015475949162 0.150741371233716 -0.214127673498080
-1.478306325719345E-012 9.71307751617027 -1.780630818708099E-002
-7.919951761474057E-014 1.605729390085395E-013 14.0335778031002
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.50926508403558 1.69186275156643 13.5719236581387
3.32900662929349 0.883139007940109 5.17502061636137
1.37021926468127 4.10495887282838 1.30340311971090
3.78148931518213 3.13491028046017 3.19746454962638
0.608353487371572 1.36113426542704 6.87332890011113
3.91642885156705 1.42630050270572 11.8495600461323
1.17719610776562 3.85432823152869 8.70501247127011
3.77085574327433 3.82723259498306 10.3208580543284
1.37933783436130 6.79965863296420 13.8098965811853
3.88352710452739 5.68817553545633 4.80389279899130
0.475165695725564 8.88267340074637 1.87310831773071
3.19784144292155 8.10259667595182 3.10096306005987
1.73463709309452 6.27643124759170 6.73517797109413
3.87639048166934 6.07143200446147 12.1168384875854
0.847742779629005 8.54126451920958 8.58639411134187
3.44331618391535 9.32146723207892 9.41045775272786
6.26631728187221 1.19571160207301 -7.761885743159570E-002
8.27324964246202 1.12885440831876 4.60403351487932
6.27703699383423 3.94461108116690 1.33464371314819
8.80865552273966 2.84962202067880 1.90395435336546
5.99535613382709 1.88562155051911 6.79134966029190
8.80824404453274 0.893968624485624 12.2517389625642
6.09071985581638 4.50277975983433 8.55427549893925
7.62234981095193 3.59581190712507 11.1559168369612
6.30111913129470 6.52415879289036 13.8315532901936
8.95470864916502 5.91588929400244 4.98777557186808
5.65009735935868 8.70110750948772 1.59233694466749
8.15126483097083 8.17106892647532 3.11399595804020
6.28931634727045 6.55011888653151 6.19682302592796
8.71588496081588 6.22277081962322 12.1518257918254
6.20764068985570 8.92579969273013 8.51565760742529
8.48997645746001 8.38377313966449 10.2668370477465
0.604802165232724 0.798149244270802 2.06986983450196
3.26923421587802 1.66677359407647 3.64394108502250
1.10103405155372 3.26061309447760 13.9137163666150
3.42977218376698 4.10443669408659 4.45665200011484
5.25198376186979 3.30899199102004 2.43923443157761
2.66366845409184 3.61318890768101 2.08590367415041
2.00034660768910 1.02060464302733 5.91755015400377
9.53194157037736 1.60985175490512 5.49932257667664
0.354511724636327 0.164997350385760 7.87033087292709
4.59126931542743 2.49440785441758 10.7954430600344
0.575988216054577 2.77617866977350 7.67646237584528
3.54136102499520 4.48883851698019 11.7658216281503
4.87788167456998 4.70827323193521 9.52721418596698
2.61964795406938 3.23219759547194 9.30350382882131
2.38942987511717 1.70738990144798 12.1828895572955
1.406872152764138E-002 1.05727336019275 13.4646560726975
1.35854262576974 5.70395011254696 1.04154667654428
3.57049416899851 6.47591001743008 3.39778858694869
1.08348681257025 8.23816854486451 0.484828710012852
3.64283128940963 8.97108759701048 4.54314024725633
3.97953018184260 8.69212015080691 1.82981161509585
1.62160596353123 8.36305551294633 3.03401123442802
3.21087855357219 6.38184835839959 6.09507763807552
0.591249155758420 6.23591597139496 5.58731738475382
1.67540020692905 5.07949399117273 7.75932438020279
3.55283546395520 6.80667833422288 10.6903559871189
1.59092095679342 7.62569388256055 7.54518156740599
3.90404003549263 9.68960761060234 11.0222045965857
4.67720879094149 8.40592416950387 8.78827663105065
1.93105309072708 8.79640280477421 9.75653418320958
2.85581606892800 6.61224124375945 13.2888146242742
0.241612669880101 6.46851086630802 12.7134821479896
5.83800224789173 0.541650056616026 1.33169276891770
8.35729386015838 1.79473817957986 3.12652667660429
6.57121083269441 2.82444160668358 0.192221637074545
8.93147045016303 4.30002129837851 4.85647337146289
0.165332586530066 3.70229945700742 2.39288727535459
7.80683658371674 4.08968309404186 1.96962902751342
7.03778162735335 1.73455826386209 5.51876023063181
4.52152005287162 1.51144430435918 6.01262138087800
6.00768751157764 0.816994321642424 8.00229705661552
8.52103335743464 2.20374290025947 11.2439705915801
5.92702094828692 3.41867124051306 7.31700780922574
8.69034045716974 4.69490285881037 11.8325456286110
0.191787940233245 4.47920869693466 9.84353423571169
7.39066356693989 3.94392302278892 9.49901675000719
7.47236245889823 0.620485481351339 13.1381984073744
4.82266964577171 1.28733011151586 13.1608844375035
5.75359346467207 5.32905239724258 0.727646470612713
8.44730515765922 6.69976599287741 3.64321100825288
5.90502555360055 7.97287697626492 0.168647727418002
8.31049072584828 9.22140178840387 4.26129459350370
8.91872926201784 8.69860838477660 1.87925660612193
6.50978223998042 8.13774375732292 2.76256222681952
7.88718871336021 6.33025221667963 6.09499744493558
5.53858823812466 5.59824050597365 5.07453511514538
6.17218933369080 5.94916716443498 7.72766807951823
7.99923009678623 7.00004235737109 10.9908658235221
5.83374165494283 8.10618308153311 6.04013499790368
9.22739722863094 9.23325242842746 11.4032620581655
9.49891133724891 8.12401770458526 9.07205107814142
7.15827428707598 9.05600167922441 9.86904107554628
7.93604659916013 6.47555908904359 13.6036589363353
5.49995328394959 6.27002143495256 12.3404642988537
7.14575289792934 8.14351102688641 7.78002715926965
5.18170636985402 8.38721327157707 5.28851210114740
8.98436082029249 2.13363486662576 0.600030516610495
9.56758735076366 3.72137120447774 4.28178471762769
3.31773173000855 0.795228185454626 8.47938540507457
2.69447555477174 6.96005719668074 10.5101302302677
1.40787781905052 1.19532320543150 2.50562955638564
2.49611732963033 1.07714172783120 0.371147548265629
6.27949159141855 3.58775420232991 11.8443545477765
9.15105908605112 4.69421126509003 9.71155110055200
==================================================
Total energy (eV)
--------------------------------------------------
-776.949025759906
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.157094527521418E-002 1.49107237097334 -0.615277751920662
2.84990467624500 -1.38742421110365 -3.78471751906692
-1.50005775947582 -0.619963757948436 0.191392985973452
-0.788033769239638 1.10035206221034 -1.34164433253637
1.83202023075032 0.799765821766365 -1.76659717238668
1.33920439602975 -1.99276557344089 -1.85062342925322
0.618082383097561 0.759677835744998 0.126314931644204
0.899944339877828 -1.36656001618638 -0.768035469594861
-1.46136243312402 -1.10773247191888 1.98369826874758
1.37617766759881 -1.76856172806022 -1.19174670888646
3.41549287475734 -4.057811777105960E-002 0.505230566510841
0.392294450735932 -0.219618259236529 3.06333656752913
-0.977799699930763 -0.341412346171271 -1.05586519270214
0.244400052739289 0.300965494782464 -0.873640430283295
-1.23248939659920 8.843273299707766E-002 0.785624109100225
1.78391588696753 1.45530466820233 2.03470739503799
-2.65426402515152 3.35434060156525 9.414569300575158E-002
-0.465779904880069 0.741033550105791 0.340433071237355
1.15502666845841 -1.47817423803339 1.28454406810194
1.96720881986907 -0.486742268950569 0.431851416047744
-1.66156026851143 -0.962753493652699 -1.82714295312066
-0.171025922426488 0.322617140863144 -1.79337975123354
1.86342601656402 0.511446056015767 -2.08921911657186
0.258892191520178 -8.249923207494378E-002 -0.237409260611668
0.953741141911975 -2.45048583011344 -3.66238159541789
2.59433163513211 -0.429445373123856 -0.265919117251265
-3.28759804897483 0.606448168866573 -0.953035185459224
-3.23322943854920 -1.78890100642016 1.74603583588032
0.119849774353823 -1.11829351310530 0.725337242932610
0.504034973531660 0.524480441874570 2.97554106823034
-0.116182514067171 1.78139946002087 -0.159609513519533
0.410029629025856 -1.22345396751546 1.01732416859805
0.674466588898522 0.319596727128907 0.172550111958289
0.332535165909858 -0.789453602331047 0.933489074821306
0.952181358804196 0.533265025314734 1.19026986714466
0.881839726286599 1.48527099433631 1.05294167055498
-1.00129520018150 9.397209130721418E-002 0.852983297158263
1.41197645603089 -0.359905927807753 -0.461485796106047
-3.76676440643734 0.518248802580061 2.76234917082246
-0.278507156908563 -0.472211012793221 -0.574092203921178
-0.244663478229964 1.877080998891029E-002 0.399023065231617
-0.386232287839753 -0.856425755778991 0.191259165865860
-5.088574931165674E-002 -1.14862871695575 -0.249681824489564
-0.941188026143307 1.07789608256515 1.08392930911037
-1.52109621533854 -7.092664506090766E-002 0.592993148668331
-1.13510070634459 1.24503006703564 0.802625210711739
-1.71321262798948 0.649342915263732 0.170433186054522
0.708239956699021 -0.816594405437141 -0.633349091810102
-0.444730730019233 0.223915583064146 -0.541151063145308
-0.198032545810922 1.90162287547953 -2.741828524044818E-002
-0.525359564990043 0.514937693056569 1.550989077078523E-002
-5.658094812988811E-002 0.783860471509334 -8.222036862741183E-002
1.33277065355063 -0.835939047994300 -1.071989324565599E-002
-2.30377162999181 -2.989953018555849E-002 -1.10728417008541
0.345508781447797 -0.589935411748659 -0.586296220277522
-2.13275346188043 -0.460777817548614 -0.643581815425482
3.510225933264139E-002 -0.766231900275056 0.622520429607132
4.85633272926440 -0.760725680674016 1.35080743721688
1.021973452014793E-002 0.747079427251217 6.640564577817379E-002
0.178673044618787 0.446100374503346 -1.34219342255058
-0.226611999867114 0.201376268515576 0.170649375257075
0.109005702083203 -0.329250701931895 -0.126399704202756
2.12912706359094 0.138738530918286 -1.25153782450654
0.806533854089209 0.416018680292914 -0.427240571808289
1.44916839120557 0.954534310767821 9.341045676739825E-003
0.154465137309868 0.809505187557476 -0.301281665191473
-0.488231587384581 -1.02301049671548 -0.450204867592907
1.19125244603539 -1.16272519392019 -1.11374959212916
1.511043863743951E-002 -1.07692477790729 -0.429767430708120
-3.01221356038256 1.33575240038211 -0.284361677751603
-3.922455773869019E-002 -0.788140188482647 0.187192759740967
1.25758077254297 0.416536747568249 0.736943239082834
1.08658391035116 -0.820216642824026 0.307275170860867
-0.450838040192327 -0.894187514901252 0.524314205858991
0.107994132184583 -0.386536259757476 0.546131454042539
-1.24762835875415 -2.91289429009307 -0.957666419708009
-1.38749590282278 -0.224555176221752 -0.164854349642971
-0.189973766906994 0.682398537469664 0.515410063350664
0.924196568543805 -1.03563409879117 -0.564575614707294
0.782769072176095 -0.463121158996315 0.319985659365381
-0.320871111806453 0.465378925584450 0.581500598488942
1.00698620657688 -0.409217773474385 -0.445644768362253
-0.642852991911151 1.94621448350890 1.15673955969613
0.163421882044248 2.28708176831747 2.63167931290864
1.69460889443805 0.140393303523068 -2.72746122301446
1.37618962285103 -0.776286505682773 1.09511446611416
0.909313689046315 0.432138075911806 1.726792060852611E-002
-1.14383356649192 0.691663867709136 0.164111228529901
-0.535945876923309 -0.955019957420650 1.01931129226821
0.115482844818713 0.565339177599952 -1.39779930778293
-1.08046325007647 0.466870090808642 -1.40887120655480
0.245464634501773 2.06760623180588 1.31479159276480
0.908867352949235 -0.785327851160485 -1.01596561269776
-2.97683757118423 1.77223275481039 -0.752487867233086
-1.05606262804561 -0.135140145675163 -0.261199026927649
-0.522001327666720 -3.210759153860143E-002 1.53418235496692
0.249131306575759 -0.226202997928510 -0.427019426544116
0.609254731447575 -0.485887596808292 1.25128973311097
-0.609368149015523 0.640632277045091 1.09373158978922
-1.28907909741077 1.97164339696289 1.34206620925800
-9.543333310916044E-002 -0.617109519050967 0.579641758777737
-5.29689077488985 1.10999595360574 -1.10077005913744
-0.439403457792249 -0.671642286813326 -0.237413236733525
8.488054595873383E-002 -0.432482209648245 0.917681675969892
0.995568365571813 6.636739026272722E-003 -0.314290095275434
2.66507642884110 -0.461976100107796 -0.921171385192773
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-21.2730491144152 -4.03860743107291 -22.3406293289800
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.73197781209566 -4.76448141885520 -0.920360267448795
**************************************************
Configuration num. 239
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.112322553030012
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.98919766125552 0.110764396315960 -0.216485797553234
-1.473414559479012E-012 9.71741888897876 1.303662999719352E-002
-8.028671309069762E-014 1.784049432776222E-013 14.0395777514823
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.48422567138555 1.73484703857287 13.6244867947747
3.36275428072763 0.868151273154709 5.17880218161055
1.34942945256333 4.10858320495687 1.33349391596712
3.77477012561868 3.13981344899894 3.20619471091837
0.626928133120477 1.31878365246987 6.90924570103736
3.89974526727367 1.29272333047181 11.8142301664885
1.09328380646973 3.83382375089326 8.70869150216266
3.69425582471092 3.69762484615609 10.3452554956654
1.36031671986712 6.78348206967915 13.8521642356485
3.83947074095151 5.65397730373550 4.75014498656921
0.536035321946432 8.80418829918928 1.87511896888296
3.18626679516375 8.14741130044294 3.25790474620564
1.71459627168919 6.23210662189003 6.69549337540885
3.90092016220525 5.96216939531659 12.1584635799150
0.784234412830786 8.47291272064861 8.62729322317123
3.44271407461518 9.32055423646411 9.52224907239631
6.28511548611982 1.25011530890830 13.8532252210726
8.29929190585580 1.18793887024345 4.62714246106916
6.28884387831550 3.88914355973192 1.30526202887207
8.83655267076828 2.80104250322713 2.01293514433952
5.91879959595234 1.80789184932849 6.75420719550554
8.88211387517523 0.882882595051610 12.2008439916097
6.02520023522003 4.47117258828328 8.50868923076751
7.59243358835041 3.51957620764138 11.0658240749576
6.25526034815953 6.49750596163982 13.7576480621241
9.02745942568829 5.92937542397176 5.02198559151079
5.58761222933747 8.72131403659850 1.59172658066113
8.09962381138748 8.22378644574380 3.22841233050015
6.28489427983992 6.50516066490366 6.24240254777762
8.73511758947198 6.18702925435605 12.2751804150737
6.27803883669484 9.04386256390785 8.56981103543677
8.49779464874106 8.33906185855988 10.3957599665241
0.685627553227609 0.753111669198983 1.93399872910291
3.32674335352660 1.66033087197705 3.81561588234959
1.25221688864145 3.34122205526150 13.9367527091715
3.39039417302455 4.20055688064922 4.50383890379009
5.13983897251560 3.22715998122508 2.46674090701794
2.76545630020439 3.51880382284730 2.00981955435181
2.00563202480542 1.11033839499419 6.09648981903761
9.53331701133285 1.60027730936293 5.57489389641530
0.315581371583959 0.126140141512325 7.90112985232143
4.56520708917096 2.48460701301636 10.9494240139423
0.431780022870541 2.65957912682791 7.87252608934999
3.38600940786986 4.45569504594230 11.7876541895669
4.82721165496702 4.71272554438922 9.60163480446249
2.42072982730686 3.26244879464975 9.44012413345955
2.36204687738821 1.67585084083783 12.2094467107928
2.446331149273456E-002 1.05795858709409 13.4921156678122
1.25819343689889 5.71758836304060 1.09613474349142
3.50314863487973 6.58022640829429 3.43169322360228
0.941644784776624 8.15240125779066 0.514767641886715
3.57159844836203 9.03714013842712 4.64115613124473
4.03908461261314 8.63628036667888 1.88667173690722
1.59083680875463 8.39384410783553 3.03163287665957
3.21592550640133 6.18478947039019 6.08924678326365
0.484578350623923 6.34486718438147 5.55809870887731
1.65941821883287 4.99913998087528 7.73606177887388
3.48109230280997 6.81998943137253 10.8952617421790
1.67846445777119 7.60961187177989 7.54898118362103
3.93216295481316 9.67138136571655 11.0124941360535
4.73597191420587 8.44530886995939 8.92205978118406
1.86384065151029 8.82645404009419 9.72584158165875
2.94474688810599 6.60042711781581 13.3826093628812
0.221724203034707 6.68008507821556 12.6585595442622
6.00174647113005 0.598960448354564 1.29406425782748
8.42544185582553 1.78540638301347 3.10994884079001
6.60992566276274 2.80832345251493 0.171771608915911
9.07714576973118 4.27169079738051 4.95921022519495
0.219226788094245 3.63813294696729 2.46035123208961
7.71231579437730 4.08753859271139 1.94045255409076
7.05228072172418 1.69814790452927 5.56703249760250
4.52647714573887 1.53591454129973 6.09582932090659
6.08259418539384 0.815455149063424 8.06507848211057
8.45841317039837 2.07973385391509 11.1832893903835
5.77766537474822 3.38429450203271 7.29821532770939
8.69731510661320 4.58042320835757 11.8514956151038
0.238806174032430 4.43688824776523 9.86958411924042
7.32456529305475 4.02635419406647 9.45615124520034
7.53566397289787 0.464397120072768 13.1553767898398
4.78868766691133 1.29755037955120 13.1518396597729
5.77558752462524 5.39107466402649 0.809468605893294
8.50256751408392 6.63893721802566 3.57369739664922
5.76980683595438 7.97186326177516 0.175348887417989
8.35713170385192 9.22753648212228 4.52993988780805
8.92791975527728 8.66713582180502 1.86560306708390
6.58245876825093 8.20001017284202 2.72652934718147
7.96186262761908 6.43108464787937 6.20952444750883
5.41959804538108 5.81397981380376 5.07532048222024
5.95848845074686 5.86961421292655 7.68454852415003
8.03757421267958 6.96465664268161 11.0567927307354
5.93416059786728 8.13739368389875 6.04045235958382
9.36588355215549 9.24754434990176 11.4649658478800
9.40560776067753 7.98749613650860 9.06451670064875
7.04777421838035 9.02328019616639 10.0373901674180
7.90321209438038 6.51378797432794 13.6408519862288
5.44444354922638 6.21072501056184 12.4051254139198
7.26116417422013 8.14614208404931 7.81013113797063
5.03806672777749 8.22833752118168 5.52724789708237
8.83089660313842 2.01703889530263 0.774392235435404
9.89646818553484 4.11269267508679 4.41024908177473
3.32030269422743 0.828238566893621 8.65521993079518
2.59003159485378 7.33017676842017 10.7382246757564
1.51569325594909 0.948031161325945 2.37713472321327
2.56542648275694 1.02331038168552 0.423424528644791
6.48357117775068 3.51734365963446 12.0659459315975
9.31306723697261 4.59866180510084 9.43511351358370
==================================================
Total energy (eV)
--------------------------------------------------
-777.633022037695
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.65844283295873 -0.125947732410092 -0.117281088197422
-0.776198321697210 -4.198767585681773E-002 2.03051459210682
0.846826745085658 -0.886942990403169 1.22431263657612
-2.91161631126391 0.495686987064708 0.880239366088296
0.392692067623203 1.40541879731280 0.661032218223434
-0.590134515843358 1.22670216621019 1.67890015534842
2.10898299536525 -0.255052291520014 -1.09169416392000
1.02800148858750 1.89186051546833 0.190551131930698
1.14438763425730 -1.66305268456189 -6.044972123562160E-002
2.15977157601797 2.01774327819898 -0.757606297925399
-0.991429431812755 2.02149719538252 1.07114922809847
3.004146685880996E-002 1.20989583220382 -0.737163831852958
-0.723136407536127 0.233584219086855 0.549186306993507
-3.24604952103577 0.492230388405775 0.268882122460653
-1.02722994376663 -0.195050066028300 -1.58427134369382
1.30331947679385 7.423964780910303E-002 -1.17962147947873
-1.12696916673334 -0.457133579323472 0.723725418004711
-2.820160360217755E-002 -0.689538476540121 1.07020860629987
-2.39992742253068 0.487794888667392 1.49425228861884
0.540139278500737 3.20149023910045 -2.41676000833228
1.74233143828605 1.07675317578410 0.963836761536581
-2.25008439907122 -0.554579180601586 0.453162627034814
-0.908932397034094 -0.105405911709046 0.104141686461334
1.70421668057239 0.887950716259666 1.06826276992924
0.769043268969062 0.586655298724350 1.00949318663970
-3.32769431805047 0.149718537991244 -0.821791197199514
1.56751066568436 2.20148520856629 -1.56032647050474
1.20318453264941 -1.00007369609217 0.264206172907294
1.47945897050545 1.49725570782168 0.160018434178054
-0.315709218403256 -1.98046526532881 -0.372251521240487
-2.575694962906897E-002 -3.15881383150791 0.983278057364326
-0.680903336405525 0.929838784656822 -0.755919636054032
-0.272185327451715 -0.513383022791277 2.172415527170955E-002
0.198202738567524 1.80043758306874 -2.13468581599887
-0.311334292986146 -0.183079666340625 0.413259737495483
9.638671666118362E-002 -3.94572429699566 -1.94567518104529
3.73975181128922 1.03914182631371 -1.47951725174264
-1.62893628201420 0.945267959546129 -0.769440237636718
1.45565345674339 -0.447727595895674 -0.621000984325548
-0.739549428186485 -3.670071975299008E-002 -1.60512832263453
-0.279948465440722 -0.831768910115948 0.295145005746562
0.135720286620568 -0.769136637630911 -1.50546952199793
6.048740291413586E-002 -1.08565996592728 -1.07560309437716
-6.836582288115969E-002 0.281843477727421 7.291580826700365E-002
-1.18142210784114 -1.66443941662156 -0.118205112411961
1.53080386985272 -0.163439629903976 0.809039040700282
-0.633568799985461 -2.589313365028148E-002 -0.244021627562295
0.799326433725622 0.364867961240884 -0.383464634747050
-0.304507687207188 -0.439089899954095 -0.492696072513445
2.224012380457694E-002 -0.149311570707559 0.617609838307677
0.959133996819971 0.465734764468229 -1.45445910620518
0.111470516951278 -0.653289240356995 -9.372253880691191E-003
-2.53259749901344 -0.396007350192238 2.61111569414615
0.627868198508118 -0.714001744969965 0.703339361944821
-1.77698666947491 0.963380937810026 1.00118636137032
3.30152046640789 0.378590225830292 1.28693637203546
-0.503020781824715 0.332954885060132 -0.983127393691352
-2.39023471356674 2.48422242805631 -2.44485378856177
-1.04347904295225 0.186773164078122 0.298332062621518
0.159772664498783 -1.11710712197133 0.186243354900891
-0.344078056713008 0.612490021883008 -0.592101067236385
2.03714426847910 -0.306785836637136 1.62372305405125
-0.880316914889149 -6.967670876508270E-002 0.120290130722017
1.85296065234179 -0.802600308360651 0.653622090574784
-0.112256041621167 -1.17985734424452 3.987668673669990E-002
-1.00360212574907 -1.65973942428800 3.56046347234532
-0.667319341477250 -0.180460036706006 -1.18481758727039
0.706329477313514 0.952123358052944 -0.683399962739346
-0.168720807358624 -0.529530408332986 -0.415177792035520
1.80657298574525 -0.729246689982108 1.41354549398134
-0.568132377860148 -0.245496155728626 -9.903929688316317E-002
-1.97989896417245 -1.32473273086910 -1.18935385875143
0.443590331796652 2.39745832957429 -1.54454665337455
-0.555096072018991 0.722752799645669 -0.550422170526822
0.657344975534654 -1.18659666845506 0.365272659572727
-1.10576132687556 0.235360218836826 -0.234254663205325
-5.886146280817201E-002 0.666360742921838 1.31288563376012
0.436327440057319 -0.371834081296961 0.952167556838472
0.123395859104625 1.02714503883177 -0.947591592059301
1.38655528330963 -0.867357261282155 0.404870802677605
-7.717739626786677E-002 -1.52329428229575 0.489334087422566
0.423884832510989 0.664444677415025 1.26522599000223
0.341242496816748 -0.458681508927616 -7.477802835484094E-002
-0.383142101356920 0.561220123008140 -1.13025004122714
0.489616475306481 -0.360765463431740 1.06755226205637
-1.07164102865128 -0.366578009318934 0.798181764976590
-0.290655146613868 -0.896298657683164 -1.24349334348092
0.769358405126525 -0.871087609837801 -0.855805723529214
0.445293277058609 -1.252835449996146E-002 0.698616363561378
-0.126692097540675 -0.573406057840840 -9.374962788977141E-002
-2.08657568178107 -0.480393422828120 -0.864781081315833
-0.526983258638624 -5.924867396662054E-002 -1.11182518391663
0.584174322940101 -0.145603944009350 0.239139226878963
0.822963451544534 0.693278793356719 -4.275988560513316E-002
-0.948132710318182 -0.491409350376870 -0.170731309919645
1.06373360122150 -0.637397399312569 -0.405980861320166
-0.835315449592294 0.856546354108782 0.513707869001147
1.72435869717564 6.041168597468343E-002 0.999766245107739
-4.295602266328698E-003 0.629287856933693 0.244879085240187
-0.716581463479974 -0.431913263106206 0.287315714112178
-7.204602217028244E-002 -0.310993011672209 0.172073640404195
2.03825170635425 -1.44928550600904 0.742451597187767
0.629578835361452 0.442205811557829 0.351016045487229
-1.12744263864003 0.582505496861321 -0.229108665874074
4.867005165292734E-002 -8.800442016682403E-002 -1.04085649329477
-2.01475735534864 0.396725023214032 -7.342564971450731E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-24.9558826473472 -5.75428618719071 -15.8163957330569
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
12.0165703979669 -1.42756099994765 18.4870504439462
**************************************************
Configuration num. 240
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.109874427200316
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.98781223134568 6.707508948433312E-002 -0.217110169608626
-1.473711731999591E-012 9.71974664459854 3.322835079749344E-002
-7.914309125079118E-014 1.734626925306180E-013 14.0386467012720
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.49876779558176 1.75456832673773 13.5852157021467
3.35775930083041 0.856446923781551 5.18022803482501
1.45302873717064 4.06174145241134 1.37875186979934
3.75455838694229 3.12424151790271 3.17611302626527
0.647008423321044 1.34274285543190 6.96754507734345
3.94330664818132 1.28325926993879 11.8562645593246
1.13591536931462 3.84493088241113 8.73239495745203
3.73304831903004 3.70773971171370 10.4025036404442
1.39190478302066 6.70959111873108 13.9665520268993
3.87582698368588 5.64129639023026 4.75960931300111
0.565728823220325 8.88017785556824 1.86297072056255
3.14832310428963 8.13585712713522 3.34690809261073
1.67020116431614 6.16322438807473 6.70857219404953
3.68522799019597 5.93650272286494 12.1187306738264
0.762988244786951 8.41942086582245 8.63697691092457
3.45171564827773 9.29330925246417 9.53725900520905
6.26838116730156 1.20847828686332 13.8430769809530
8.23860366929133 1.17142700755815 4.70285061180513
6.26423484255089 3.87678418938670 1.33887522351891
8.88427635778725 2.87729122980325 1.98670301247399
5.84485532857617 1.80912389742132 6.75671785617354
8.89816125917734 0.882093328772077 12.1903604245350
5.97578700159559 4.32531129234397 8.56757973615735
7.71797048122632 3.51852909920624 11.0678657756400
6.18407926091592 6.38989783287135 13.7551660501647
9.07733378717070 5.92110807008089 4.96438954816269
5.59533034595386 8.77628912695101 1.54275483355044
8.19482536008736 8.11458373258401 3.34144717451088
6.34816822735358 6.47973108023093 6.27307525894622
8.77274435435158 6.14949209961439 12.3325775030810
6.25494464872768 9.06484908398479 8.68142114470747
8.46631366726507 8.30659497627011 10.3757816247675
0.793617613333066 0.804603680383607 1.85900535648429
3.31491517570882 1.62999716418269 3.73355199272722
1.20839079075622 3.32584416715776 14.0144853728251
3.34789597160131 4.10494253797812 4.39777942741926
5.25633996851037 3.27174543159504 2.48735889677732
2.73161201106277 3.57124387742810 2.06330492285158
2.03835457920692 1.16573807495249 6.19677781272304
9.59634392395940 1.57591922805505 5.46651473831547
0.182823237118749 0.100357524747555 7.99126420408983
4.51018190346690 2.42000998013934 10.9716029351306
0.306701420536173 2.56648640030202 8.01281487761495
3.19219916884379 4.37827840869300 11.8411099904585
4.71506896244838 4.57644205247106 9.48671275601449
2.38996795152634 3.34031832721396 9.65766016322192
2.37382685222716 1.56535312458947 12.2718039459042
9.742177813607530E-002 1.00944640881332 13.4312720602644
1.20019158843515 5.61386930303278 1.05549945848641
3.32203224943046 6.60616844231650 3.62337436623565
0.820889526994062 8.11790474058581 0.469044086914449
3.64359804921597 9.03249696437875 4.71287461428714
4.06045139762651 8.43385704587873 2.07841459169926
1.53890082281424 8.25089978799572 3.02821820349058
3.16835752241276 6.15664646446128 6.07150121104504
0.589735890638064 6.46538520968535 5.48505438891771
1.70004770098878 4.85063049021077 7.62685124467976
3.40282774977593 6.95800066425340 10.7942699565031
1.60292637229065 7.54093461460980 7.56126795406463
3.98644714165856 9.67660501595620 11.0154869016025
4.73396962354860 8.49636025783950 8.93312213233423
1.94445557892283 8.68714120569274 9.80185598185765
2.93291625530896 6.55437027934179 13.4786535061097
0.445044134371609 6.60517253392913 12.6425424954910
6.04428917659956 0.606341485629763 1.33118650253362
8.28698402636303 1.76268874403009 3.17065186228629
6.49228970463475 2.77714594918447 8.941267107297669E-002
9.18144935879005 4.29857550015376 4.91932363547234
0.357088269255295 3.55504199594065 2.50161622515996
7.78936954028961 4.07635962463509 1.98904547726718
6.98310821150907 1.72232740115345 5.64504800236964
4.42109673088110 1.54520369256431 6.08277916319865
6.17857839960784 0.869816676729738 8.05237537711407
8.41757752697850 2.01887451152818 11.1123969972649
5.71565275611758 3.25200555022811 7.41907664704139
8.70177831924021 4.57576484286805 11.8586048930385
0.171737638961456 4.49843413692377 9.83325776546719
7.30550086322890 4.06728366829258 9.50978802898603
7.65163135663457 0.449880332039874 13.2476653017200
4.83889317113090 1.24123537835047 13.2136168632642
5.86069490837105 5.30842835525845 0.840185548661969
8.60692345024262 6.63973006350628 3.59155134946811
5.80703465057382 7.91032582068520 0.191618197560210
8.34520552977731 9.15465514372631 4.67910602739929
9.05823034145219 8.63333714865908 2.07378095831061
6.56838592539551 8.21492057791979 2.75829044347704
7.93261720815021 6.40024327435992 6.06828878371244
5.48915899468892 5.75538861289763 5.01905541882636
5.84660665739427 5.80600349746282 7.69750100253074
8.05845318009294 6.97158221607521 11.1173540502709
6.02195473227366 8.06913351087213 5.95170951875540
9.31334930680088 9.26088195592820 11.4426972185397
9.48290413720538 7.84471142073331 9.16067824193353
7.10984626589962 9.09481689693574 10.0314815241703
7.77730517831357 6.51624145730231 13.6201417625013
5.30166280677305 6.06646241691107 12.4196902322772
6.93003786198470 8.28447593833594 7.71551261835858
5.25109798893352 8.47874947519873 6.12885519437198
8.89640032216996 2.44924693632667 0.568967430474318
2.537911706182710E-002 3.85214769099359 4.71155186119471
3.16395066669475 0.764212814853761 8.72160854413011
2.51244125244221 7.31768179992105 10.9628253381069
1.52197510702520 1.20391962882643 2.52375336417630
2.48480594231365 1.27949373429220 0.567646974273230
6.46215404378837 3.28785485599311 11.7735741526349
9.19937775639423 4.84323408942021 9.59011742614960
==================================================
Total energy (eV)
--------------------------------------------------
-776.681241494476
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.77413318569976 0.623141253520065 2.21754332857301
-2.47264454549207 -0.456341168136165 -0.456515001240691
-3.27800948620047 8.820864995095225E-002 -0.412557507509491
1.02728577960745 -0.257338939480230 0.112414667380745
-2.49007712284591 -0.536238285156527 -4.419288181333097E-002
-1.82193377898138 -1.71931913120447 2.26319855168714
-1.04576756398693 -1.90984520001410 0.608465446385615
-0.824413000762108 0.317343628966202 1.61128721992534
-7.749043079212815E-002 0.695132402172435 -1.10557440427633
1.28519653067217 -1.19135909680135 7.799917464961725E-002
0.670087516096776 0.383409548548669 1.21583426333453
-0.783515188211101 1.54149642540769 0.649576845290654
0.910190998125822 1.44216985158141 -0.989243358274658
-3.249531904950836E-002 1.45956792609464 2.236617859467395E-002
1.17602586075625 1.18460637962232 0.520638028661756
-0.218813226123513 -0.125864633347833 0.694450198907879
2.77814909950708 -0.442420158833512 1.85936690240517
0.235727908940338 -1.57803950110608 -0.239306210935436
2.08531345542703 -2.45703572985397 0.837030573458039
-0.176684843439871 -0.812659164912505 0.913833491189946
0.940742096212977 -0.771253810327126 0.985616667161980
-2.27840044122110 -1.07755602158032 0.211060299151778
0.891651759805414 2.72989747026147 -1.70101879392524
-0.470685654609259 -0.317061279759068 1.802741682473030E-002
-0.928307241714142 1.93324712003515 -0.235097389756342
-0.202633466599345 0.131468315490314 0.472858503963870
0.854143928424470 -1.51548460465798 2.30602206479304
-3.46235880021815 4.31655481661204 -0.995425367071871
-2.08836767802745 -2.856877628661929E-003 -0.619358454443499
1.18659655588694 0.629114320553507 -0.157617077623979
-1.03655529101510 0.392994058357482 -0.715978545117919
1.78908751626319 1.20193931176598 0.499883168384725
1.52470759786044 0.830766931999469 2.26085912379579
-1.505923835859223E-002 0.567345762736099 -0.666593284948393
-6.975517322911648E-002 -0.627575940916618 -1.17459413720548
1.32998764836502 1.07386257149705 0.877009164241270
-0.956305818946850 -2.414620679942805E-002 0.629298081541630
2.45439179610349 -0.318237945220355 -0.597979476226228
1.38731040325105 -0.744644249051157 -0.993648297312373
0.759571830963392 2.900731651487683E-002 1.02124781695735
0.977135552340084 -4.865457587431789E-002 -1.14416724844102
1.28588087787677 1.75228937525913 -2.22062804282316
1.90019155011083 1.29730340244541 -9.267669583357725E-002
1.13326618803541 1.75129241507827 -0.520659095322512
-1.07501116412745 -5.827089606700119E-002 1.29275111166844
-1.03277533859329 -0.594816335014739 -1.63709738111261
0.981107633053664 6.427510541046486E-002 -1.81312183144798
0.430284608446711 0.620221095644164 -0.132702172676640
-0.163959738965885 -0.354261766930612 1.33983513969446
0.462320216854953 -1.67193238634210 -0.475163022771342
0.982688178614684 0.876128025045801 0.187802052700574
-1.07784366814221 5.981337850445134E-002 -8.704058174466059E-002
0.844675101559541 1.49562390974366 -1.22647327197728
0.982806933653555 0.682204656606271 0.186608170152703
-1.03396628432132 0.216589224374935 1.58537632446767
-0.103361259772266 -1.09321980942555 1.03264915198836
-0.574624648481549 0.102692803987204 -0.570034237644490
0.226352185859163 -1.94070165743512 1.80926708468982
-0.713017467121455 -9.300885478508665E-002 0.452939470993405
0.321553510366733 -0.368780206631226 0.697648608200834
0.103771798718023 -8.909516261350504E-002 -0.876144532463739
-0.822634297467064 -1.284024414897837E-002 -1.03789220098904
0.400258545995534 -8.117104540565889E-002 -0.864471654547915
-3.02596934596612 -1.94750310427415 -0.345977436139584
-0.605316946906458 -0.574100699209225 -0.796919658525269
0.714592155823807 0.910628933535230 -0.414111100175423
0.133997155617659 2.26349347034706 0.997805761035614
0.877623837772349 -0.326839902767453 -0.399436488035700
-1.12236058086975 -0.342938927806418 0.450208585728416
-1.63047970559423 0.250221969446322 -8.920848584229105E-002
1.01102490252847 -0.507706515324508 -1.45302735927314
1.48082967022905 -5.191394072326948E-002 0.762060853873210
-0.298708040342265 -8.446567089814519E-002 -0.283877796105474
0.532599586262811 0.651256241734585 7.624054229155923E-002
0.216102969393125 0.556706776125582 1.656781250260931E-002
-0.360711709868598 0.152670803997882 0.292430404637834
-1.38854814353739 0.904862683363364 0.248869724196084
0.482455176151299 -0.256974111285616 0.405809196198676
-1.56779353569966 1.52841637023862 -0.725917575453803
-1.90345558740615 -1.25627705533308 -1.93434456709107
-1.33877815233401 0.478949441372179 0.143133474862818
0.494845765761062 -2.22872838943648 0.509952095002262
-0.568719933728370 8.282762166236192E-003 -0.159155050740406
-0.467494542837404 0.916000030042467 -1.44006830250921
-0.592958782190390 0.165595294939992 -8.314076121430117E-002
1.45253251734622 -0.320233944431363 0.587195189819069
1.55309118729098 -1.05201231671809 -0.223819731257565
9.324477996838330E-002 -0.635658389375223 0.192102349714937
1.58484004276632 -0.710980411153173 0.197525914973387
-7.781265468911890E-002 -1.34775009055098 0.417773188369880
4.38550332972986 -2.73332457299504 -0.845900234609172
-0.389948330980287 -0.803199363603406 -1.53202856776207
-0.902260470269353 -0.343122725951302 0.298723682432654
0.263366620107201 0.325777285698814 0.608635273096874
2.31319813895569 -1.15482041726513 -1.30182709796242
0.105118167733851 -0.479024647386471 -2.208847804299151E-002
0.797547424528113 -0.548320223075890 9.728000514854362E-002
-4.75490036978210 1.95791454923713 0.806287507982611
1.049002422450316E-002 -0.432903860706782 0.726843124223547
-1.24724683966118 0.551305363464380 0.442599154380963
0.141180478403389 0.417274696979926 -0.456572531188407
-0.373138723776393 0.303234383769001 -0.450323977744981
-1.97523700244622 -1.47890775354284 -1.84746965595501
-0.218430485419818 -4.940793800210502E-002 -0.480827624461913
-1.906067595235927E-002 0.461267508781839 -1.850144740338653E-002
1.39288265099175 -0.348770298550567 -0.626948841202435
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-20.7620484112153 9.58910004650581 -16.8850120840725
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.120806885302022 -8.28113174914832 9.63309492036339
**************************************************
Configuration num. 241
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.109874427200316
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.98897372242126 2.411844722448514E-002 -0.209913398405780
-1.474565616106652E-012 9.72612355262176 4.452108159253178E-002
-7.654173158849063E-014 1.709274703861900E-013 14.0300076464509
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.50953754769510 1.78883678448423 13.6517451705217
3.28490452821247 0.876993607976366 5.13970787147028
1.37447579612411 4.05517789539444 1.41431146142511
3.83616203193095 3.09014254601037 3.18685264236353
0.657372749567212 1.38047503227855 6.95665222500511
3.97849168371070 1.25022255066618 11.9628801704141
1.14212111912261 3.81652809254949 8.74097861021552
3.76528145510971 3.68775049100554 10.5292750164426
1.41630681159520 6.68498510795336 14.0184424454633
3.98614995546204 5.59394756280291 4.92552591604005
0.576072904982800 9.00341508301804 1.90354872213592
3.10769937570167 8.09759695946457 3.43142217799249
1.62588456778305 6.15815254431326 6.73319496461437
3.58376152193967 6.03919898632250 12.1226965670218
0.765084869773572 8.48804263095138 8.65617454302978
3.46837981714765 9.22482034469327 9.58702064943671
6.35020253016747 1.22341631296806 -7.374090149886331E-002
8.22912371392047 1.08673140892554 4.72977255883682
6.34525020256593 3.82306420598934 1.41415268249223
8.86346485252103 2.85548757798977 2.04133490811353
5.84934029104215 1.74282614414669 6.78575770193421
8.80387212241708 0.843246303758401 12.1883323567738
5.97304254760314 4.38962363701321 8.57984608875431
7.71648134494340 3.47248848290420 11.1102432411384
6.13014500626627 6.38371680159108 13.6774138760966
9.09127885305158 5.87954227924450 4.99062773389532
5.62026846472266 8.71539380835232 1.60752639100472
8.13148672417239 8.15039977266189 3.35922794306415
6.24608877900359 6.55381609687867 6.31556978809000
8.79567636942578 6.07770859931174 12.3343987174102
6.26379413236478 9.00211278789083 8.71813018730914
8.51527780555044 8.34756173750769 10.4227433168439
0.770939348612168 0.860600684843368 1.95472785675338
3.28259482233300 1.58949961909511 3.65495417587671
1.10442830907370 3.38523198726739 13.9913558937918
3.55425446624135 4.11166315611928 4.41205947308564
5.41124415141901 3.22312294080790 2.59420954722485
2.80160792844740 3.53901304648174 1.95973262707989
2.03689039218102 1.03765936739955 6.17776461924788
9.73902609399512 1.56164814739529 5.43000032933082
0.215203824961215 0.127883377660591 7.90823705537535
4.63147511513188 2.42667985485150 10.9692522315100
0.425162615497991 2.69592003350259 7.90919465319972
3.17458346462803 4.49365885861735 11.8617988593722
4.70789992324027 4.58639478339931 9.63961364284815
2.35107198948845 3.34624253916901 9.65997596393498
2.37017535240814 1.54865668484232 12.1915457317337
0.117732831050307 1.02736294913443 13.4189090287733
1.18352220924483 5.60088825008334 1.19244848155259
3.22173492749289 6.49927835245138 3.76331065981472
0.820298080185650 8.13944487990619 0.502732239034647
3.53294651030666 9.03834194315422 4.77589479315300
4.12689105259218 8.38008446092866 2.18774820915354
1.60087420628043 8.22901900917378 2.87322509439969
3.13000737987026 6.18297664482683 6.17058474185809
0.630928639589340 6.39713344806010 5.53196394655000
1.69805498488456 4.68916918259694 7.41842827627951
3.30806754952324 6.91421428072654 10.8346716795367
1.43030895470381 7.47685622813989 7.56978573270689
4.04472282675991 9.64192086243702 11.0429280520940
4.68067508873607 8.46743776348407 8.78960970933580
1.90561194407179 8.65623447764144 9.78544066604504
2.97162363508771 6.51296624234205 13.5716043147869
0.388322943932300 6.31620477214662 12.6843494459982
6.00077225909229 0.529583894083770 1.37336035753543
8.25974635868434 1.83057860765813 3.20941652296593
6.36507345753424 2.83269129024148 0.125471394511416
9.15424745556982 4.24876093981182 4.99068517328360
0.350517468666753 3.32684839220583 2.60669080978972
7.80180767642464 4.06141064505069 2.07148479655726
6.91337397564556 1.65118781391765 5.52133734165843
4.42940072934048 1.60276590716069 6.01030942385585
6.15161446757828 0.752243007850933 7.96330555835333
8.41966909327743 1.97594132124242 11.0526226616199
5.63867016157675 3.24987140553966 7.44251392571479
8.66951008796602 4.50565143935456 11.9864984674982
0.170596759854665 4.63187811257507 9.83773072745936
7.35520923605218 3.98057834870103 9.57362808291949
7.58814264277366 0.587486807580884 13.2976477497470
4.89009121839893 1.04578112800994 13.2359794304904
5.89406016016507 5.29242985003069 0.883603839978933
8.66311576156273 6.56843034328429 3.60476757506996
5.72833625599215 7.89154294420093 0.225784357173720
8.33933563843070 9.22756615431202 4.57353144368380
9.05516681396175 8.64775811374741 2.19286743732784
6.66508085339254 8.15177467011467 2.73918063061645
7.91481661858817 6.30067639819227 6.05022202164722
5.57383709062766 5.59134043270681 5.12285484751841
6.01690434742932 5.74160995475004 7.66920857901251
8.09653046017337 6.90442769542368 11.1056426818961
5.93591880575912 8.16084363865634 5.99954818159690
9.22656020972264 9.26655433616933 11.5030508318352
9.47763460802909 7.92767640415361 9.23187718924828
7.18791229919040 9.21668878680140 10.0186227466844
7.84653764118407 6.49046275097746 13.5692639370278
5.25187494078328 5.95184071207614 12.3208672295370
6.88638967310807 7.99313879614104 7.89963435140957
4.79856602199790 8.21691087013453 5.85067032944396
8.87711109784173 2.21566503385519 0.791518901983154
9.72730897886068 3.72572728848560 4.50559142435709
3.20234929931477 0.633671336031117 8.54710889074489
2.33011828871061 7.24873273044285 10.6242933816289
1.56155978100395 0.970174988779343 2.71071853641764
2.41206642960192 1.25738251450365 0.543056135707623
6.45908009388216 3.28432913752428 11.8821016921460
9.30966472061195 4.78170413440867 9.23043875555423
==================================================
Total energy (eV)
--------------------------------------------------
-776.588096727308
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.144341580168330 1.21763745001209 -2.20224328296858
0.101397357270199 0.685473500695971 1.29481708309947
-0.429022861518008 -2.45698064060780 1.79556408465482
-8.576325002951310E-002 1.16540268556982 -1.61670345510293
-0.747226763260315 1.188994210265787E-002 -0.360611299481891
-0.994634818210689 -0.433137830093815 -1.96620044543692
0.762301820980276 2.42605060081676 0.363630711854265
-3.55458160111624 0.469544896196693 -4.523774058357164E-002
-2.36637830112270 0.336810381397846 -0.461916361314430
-2.40682909680156 -2.627502125843630E-002 -1.35816769992201
-1.68694370976928 -3.23795520549950 -0.474653077798332
0.805611430294219 -1.20777508333429 -0.328718019380638
1.43310620787232 -1.39938543124166 -1.601403392143047E-002
1.83854792881394 -1.05513356256476 1.24313961547384
-0.357455789221846 2.949332737476198E-002 -1.24356088936884
-0.199412460413892 1.44807205922935 -0.728486304932731
-3.52556526304707 1.17384900292605 1.85497535591313
1.91272750417733 2.87393531742736 -1.00970862780435
-0.311989584847640 1.30066506925985 6.053954569663055E-002
-0.885940710274342 -1.57125253864063 2.35695415472727
-0.315636070635086 1.90399865658636 -1.77695160104094
0.555367203989249 2.20087904140552 2.18236837647330
0.209202549016230 -0.677603035987976 0.731394092467561
-0.506888053778803 0.402912540167771 0.618774058577061
1.09057281511213 0.126902093377036 1.21073239085923
-0.256476326543201 -0.796797002131258 0.401357480227420
-1.389205636233421E-002 -1.78576910744320 1.59362359363310
0.400785789657413 -1.64603355856174 0.202485614047677
3.46577024493204 -0.731969849875874 -2.03908803034042
-0.494255304274552 -0.167587367017882 -0.891121449844832
-1.47902018452891 -0.125710702007463 -1.37180813702091
-1.49830813708231 -1.84469607108850 0.630801906672410
2.82851590982413 0.800689300557688 2.74872635707099
-9.029558846702469E-002 0.552292195786951 -0.228449655288211
0.460066786650324 -1.31751047212297 -0.481790976881842
0.373286009086989 -0.788094149604635 0.422240005186293
-2.50909079166689 -0.498059724373490 1.07799052953292
1.49102938725997 -7.611731434168557E-002 0.495854314241648
0.838563416783040 -0.110671542472091 -0.303320697256272
-3.13949434928539 -0.582790876319967 -0.867395191586050
0.573198990119327 -0.344843501712614 0.104238949820266
-0.503454421614498 -1.33811552841425 0.758222942256688
-0.625067265406569 -2.62616961328314 -0.808114318134877
0.268837327721713 -0.650146374839513 -0.640789954304091
1.80191218910592 0.828578911818530 -1.73566599494579
2.26994520845243 -0.519505344798177 0.841079722853555
0.398543391810304 0.567407516575873 1.10718867474251
-1.43311423739534 0.144054057554368 -1.06374349343423
-0.225599220325258 1.58233250277244 0.142423669018932
1.26138553482703 0.884932030822358 -0.169987259449507
0.798682523277935 0.131166248559981 -0.404063113658585
-0.568331912934869 -0.894238763757650 -0.389071957541166
-5.227779311127273E-002 0.978966856200789 0.151540830208966
0.883733991595293 0.671094758329052 1.52667465354209
2.07110531693720 6.214657495222068E-002 0.219861088740809
-2.00171064539591 -0.430571157378073 -1.12636124478072
-1.03180976955881 0.556312151290763 1.54913355948585
-2.50980681153366 1.40419057473551 -1.12504315479081
-0.579312825610456 1.54949000998520 2.06019235401013
3.713841940836047E-003 0.224056999298566 0.495496236008822
0.739006992952546 -0.305592018793162 0.666349337392424
0.928970832087566 0.221268795502417 0.405634778928474
-0.583851429571990 0.642975912503679 -0.477172313964734
1.83088055331888 0.823530941418035 1.74713117565125
0.299730051914333 0.609802663796331 -0.356887449059993
0.338619088149896 -0.715719026740123 1.21955116483260
0.653160264412842 4.103268881538385E-002 0.282131258390686
-2.52773469782732 2.32372975006314 1.89255136375355
1.79757774335996 2.29036699503742 -0.878717666821732
-0.197755598753272 0.646435065617332 -0.486063771169353
0.592453090738940 -0.350936445177586 0.726330504117643
0.307287529184624 -0.865592146729154 -6.335603604773589E-002
0.574812943546318 -1.02426510977982 1.04296763992405
0.518918196269106 -2.532757678841994E-002 0.814172355361699
0.977867641777743 -0.309123568619193 0.580470586938361
-0.747337764743429 -1.29219473498931 -0.710965633619266
1.78718162795727 -0.706252085401261 -0.978540748816922
-1.32038297540056 0.732042841578792 -1.47353759105708
2.21060508219013 -0.732243676456285 -2.22119318428358
0.188788451694553 -0.467073264845700 -0.159664453358420
-0.596456953452997 0.585814534070595 -0.912092599856946
-0.775116568196243 1.91097011571225 -0.449646131010826
0.113091969292513 -0.981085475061152 -1.11562925407135
-0.507008463092298 -1.02359668778980 0.528884791277129
2.06284741947678 1.22892032653895 -2.27403874619014
-1.26329824470507 -0.250794328840869 0.129791258082332
-0.757961742986686 0.588819983163514 0.669476886097576
-3.788540185128614E-002 1.02339596641386 0.476991252352379
-0.116514189634282 -5.849924844175544E-002 1.96339455423209
0.307645869744485 0.966820815004770 -0.829696448766213
-4.56471212812629 -1.16929975529067 -0.296071277984024
1.05639463793674 -1.47149298559271 -0.574202436845955
0.267634272234792 -0.348089159601894 -0.953269178600513
-3.723294005510612E-002 -0.324930903614275 0.498274186193236
-2.03490197325764 -0.363973239981902 0.525962340304091
0.583161620455902 1.12347903386597 1.40778773611375
0.762788088094531 -3.242784844701235E-002 0.335398645084624
3.80082768369179 0.249910126956363 0.201807821907565
-0.258764087890036 -0.540498659083275 -1.08497360264411
2.24964475442180 -1.66194977064697 -1.74902196986722
5.192322909054510E-002 -0.272770668936008 0.820685046952304
2.18184501495598 -0.635728097609669 0.470698787156449
-2.28479275511398 0.328462252146826 -2.44226809291071
1.07061508108535 -0.491130798265486 0.830551012524327
0.451119578505936 0.277556016207502 -0.332825269373384
-1.78259137286768 0.473318275769443 -0.396665037399498
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-37.3745309845668 3.24086205402229 -24.4030594452923
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
10.2205519280560 0.272281326755178 7.79573814422798
**************************************************
Configuration num. 242
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.109874427200316
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.98312911002660 -5.981532577977673E-003 -0.198696503088063
-1.440478294433600E-012 9.73394096877884 4.003123531534796E-002
-7.266446850759133E-014 1.725494822017031E-013 14.0167450026480
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.56328263486614 1.74009510986265 13.6069474648753
3.18249678429889 0.837072300101981 5.17369312180157
1.40948506615773 4.08764166186545 1.49036420575033
3.90063625902657 3.09350106979327 3.18791594915264
0.594943387842210 1.35926658849785 6.89075794771729
3.96154278279891 1.21908830676841 11.9600610736635
1.15651800191636 3.86748474904397 8.81124962625429
3.70401328915310 3.68871167134458 10.5077128819066
1.31948324321387 6.71056460485540 1.353119078264917E-002
3.95453163281607 5.60959447311822 4.89075501624743
0.554880489171681 8.95092255518071 1.88629633634277
3.09841852564671 8.06324620804737 3.45853076487886
1.70568390716283 6.15175951194259 6.73564114191516
3.62878848498862 6.05768750622635 12.1395682601515
0.708625743315310 8.51647117741543 8.61642347205852
3.44499950580091 9.22993288343524 9.60424414198025
6.29888046425092 1.23873930213195 -3.051539073179181E-002
8.25234516674761 1.22208605357087 4.68803411685946
6.32442376357480 3.81953172017415 1.43569528094119
8.85194926264485 2.79714564562807 2.07382749716204
5.84673555874210 1.77484194612694 6.72566170133211
8.84078599677094 0.827126923303995 12.2064266513270
5.96877803039520 4.44503929209325 8.54983433117692
7.66053345855593 3.47125199030185 11.1747236613398
6.21041880228391 6.43760139235251 13.6776780193206
8.99705393020436 5.84522509498430 5.09607149574291
5.59688388826194 8.61499147407684 1.71790318377437
8.17219001197122 8.09371138188385 3.42027613405694
6.35249551806974 6.56714507901850 6.28021897066616
8.75837206702536 5.97438204180674 12.2081281400698
6.26303804877710 8.96684476232412 8.64134289888004
8.46810138793726 8.35590253275315 10.4281799863165
0.779115223635594 0.820760324424197 2.19185069938702
3.45517621886441 1.62175761159568 3.70987488900093
1.12406837178424 3.32958084841323 0.118056613677396
3.70197839920809 4.00627645374255 4.52161008670186
5.38087967717795 3.09442212315335 2.59779445434813
2.95822088430402 3.50894102306371 1.89552500794179
2.05725995205190 1.07077048440477 6.22311103838796
9.59311418710328 1.56141672245489 5.47295450699694
0.289753619844061 9.867975582497744E-002 7.77444498117457
4.55376196278922 2.36891190306613 11.0021024957484
0.475560683729465 2.59400745534270 7.93658949903443
3.18733374482488 4.54650674313577 11.8095412546658
4.82371388013208 4.55299574540958 9.67380200222468
2.50700568056306 3.30899503977383 9.60538847664572
2.32801032132905 1.67622595890044 12.2330896307306
0.147647807231070 1.04287012333828 13.4429955920704
1.07631816994252 5.71232494378198 1.29364922038829
3.26993617309113 6.53713624379254 3.70037870465804
0.921489512491065 8.24659660361449 0.419112576559031
3.30906918926018 8.94326834062723 4.82459679896099
4.11452927807929 8.57801814499010 2.25061901221690
1.64739189314781 8.24749610333185 2.80660064089300
3.18603594182657 6.25436374674475 6.19998591796306
0.540331364781179 6.29915650811748 5.52486570299521
1.63444285825199 4.73054924863280 7.53995613216329
3.25372812524013 7.04513509904080 10.7973324644159
1.35618457553315 7.45890830134267 7.55335075715829
3.98288877862488 9.64930958422775 11.0767018674553
4.65801767741893 8.46719065929733 8.68517730029213
1.85368312648892 8.77484273428449 9.78865834229705
2.94414705847283 6.65387397892318 13.5644894205574
0.411346334403000 6.23963929079550 12.7914613143956
6.17177078330449 0.471700368208119 1.39836263833253
8.46509215224218 1.78513898400056 3.21483463018397
6.32752501573575 2.92428327961507 8.198603869869636E-002
9.10695014574335 4.20746132885515 4.98477612091328
0.435374661269437 3.18335929818291 2.47651443309037
7.85940393449071 4.13884051153909 2.12458757839639
6.95815491625135 1.60644102809729 5.46433415996484
4.45016270825740 1.42952184653312 5.99495495531582
6.25973393343282 0.720848036398078 7.92137175531549
8.55727413356281 2.03342169078895 11.1570274909482
5.73322168440523 3.28176869888585 7.42212163496284
8.58794897232448 4.39776847132392 12.1169743404136
0.196105570775641 4.66360069556194 9.75985423544527
7.31211070927917 3.97394824188837 9.64145874238112
7.47827557795398 0.564042821739466 13.1779208924409
4.88010089749349 0.942762907167368 13.2183284336023
5.88852090301719 5.26970821331165 0.745099224698015
8.70249895085614 6.61144110398025 3.68211810787508
5.58633675196361 7.82712637344290 0.222769147159086
8.27237073473395 9.26385878340593 4.46901758905116
8.94585144993752 8.67118823066559 2.06398290392331
6.67292913909803 8.05738845686049 2.73960192477626
7.92530014284813 6.38839101446026 6.04695139880896
5.52123704034783 5.75934872514819 5.13319693684981
6.12086170341787 5.82746026884336 7.70482784400639
8.15863658162351 6.86360420145544 11.0726471083684
5.76495267489118 8.17494019031182 6.17784933381215
9.39713881554098 9.14356970687643 11.5462299023400
9.45878093230093 7.86512339393829 9.27061729453376
7.20089066592667 9.30106390628091 10.0271881246126
7.79907310371260 6.47412270245062 13.4811246627764
5.27985966288428 5.99745956453967 12.3973835178957
7.09922950591323 8.00164036516263 7.99766873055433
5.31259022197905 8.55848118885055 5.26507420345397
8.58996458646821 2.21282588648731 0.728678910874691
9.82066510142383 3.58499531638052 4.50762677910143
3.25250700346339 0.757036309515261 8.84620487317681
2.21574678504595 7.22500303075458 10.7005557887023
1.22400607037326 1.36302485195372 2.67808869098608
2.54637855404515 1.17408643441710 0.608522896057121
6.51972997042474 3.24975886017726 12.0627717558821
9.14625540667477 4.57096222441077 9.50289620548438
==================================================
Total energy (eV)
--------------------------------------------------
-775.353086461833
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.130864341542214 2.07833918194316 3.03533080758106
3.10902393139027 -5.938891171911762E-002 -1.76473750339966
1.07453557487626 -0.681719678028536 -6.982102514774759E-002
-1.44438587864943 -6.136262645216463E-002 -0.748527820465775
0.976283354874706 1.50740503933079 0.761545778210214
-1.69690614474056 3.858667844449645E-002 -0.423972015956347
1.14752234501163 -2.87280527131994 -2.14745276026593
2.48445761516950 0.399924214845650 1.69183413527103
1.32500853649902 0.684190065774369 -0.126263586955510
-1.66341299861842 -0.370142266635169 -0.487645556628588
-0.919318868305845 0.412178822092408 2.035976060768053E-002
-0.411232488841370 2.61985093206525 -2.19065671236658
-2.58571811490624 -0.756886483721104 -0.544198794204928
0.917343509043937 2.09086426960650 0.825106104616013
0.885087190384237 -1.03482893063895 0.623814373573120
0.575449754371795 0.354060433486005 -0.184421896241785
-1.68520685854639 0.651701033211583 0.745533966649846
0.700838176165938 -2.93687420676486 -1.48471427880920
0.726234135001676 2.68700807415598 -0.164633854878846
-0.538688666610020 0.852150966685759 -1.74778099556314
0.524634979678975 -0.626484743706886 -7.214395019987534E-002
0.662442714557139 -0.810856572402652 1.62100133731846
1.21914845818103 -1.08948445748532 1.31077820872292
-0.726526932429110 -2.16607346874519 0.343935423382669
-1.43477051271920 -0.473876489577269 0.990917711267353
3.60354815980042 -2.32811081992016 -3.66461650076641
1.77163723394770 1.25475226018524 -3.04468650217454
-0.373567129976534 0.902657769181647 -3.97171488061383
-1.67168032716394 1.62035868682213 -8.436818953815756E-002
1.76281361685068 1.00231200084484 3.84151628363468
-1.18308614345893 1.19683182016005 4.487251134584695E-002
0.637590605786704 -0.612900543540880 1.58688088854118
-5.46171360294340 -6.95023650314629 -6.22773663080841
-1.34562103156285 -1.09044334472735 0.752579891759885
0.757829660908181 -1.42042243313234 -2.30690418425353
-0.120705088383948 1.88947075476766 0.458838352434320
1.44205933327566 0.914091731923377 -0.626882467538978
-0.959154017776591 1.45995029193347 0.817847086608226
-1.83642923766875 0.607003727860325 0.387853942436007
0.245397893854172 0.246271547068596 3.121175527279506E-002
-0.938087640235995 -1.60058705686999 0.841754323067164
-0.320848085644439 1.33176704213974 -0.454387153257101
0.504518843466024 0.621009639503275 0.852615139158304
-0.136606201995568 -0.598792146984804 -0.465085730844883
-0.582454774545029 0.325857763144383 -0.513491685090521
-3.14445881669783 -0.208587411938736 -2.07329663973392
2.90301072267651 -0.409545145239989 -1.84397498107778
-2.16315847963049 -0.324953661169924 -0.798511439607324
0.653481937634578 -1.65685514620939 0.807042238918916
1.47289255878628 -3.04065681760626 0.826099232367150
-0.335064300628499 0.497188353858465 0.584694043808230
3.112061917883450E-002 1.08417239438242 0.276715579381194
-1.28935687298876 -6.769951639962875E-002 1.47418604201672
0.296053318270505 -0.653210662599737 1.65777568878156
1.69357860676583 -0.903167374432186 -0.927683254739446
2.10538172861499 -0.131253371819345 1.56823283671125
0.371927144995669 1.57500141543965 -0.550426842912941
-1.94103349485503 -0.959732444417109 1.06087349865371
-0.331779300451743 1.32988356805031 1.76882084807179
8.476703458838412E-002 -1.10637782864577 -8.703611651937481E-003
0.337347160287919 0.423179343710951 1.67912177197272
-0.239575097710483 -0.207836978806730 -1.14657292897730
-1.19143985100411 -0.706904310487987 -1.01608459523676
-2.03669120296087 -0.201525313703257 -1.19859130892007
-0.881095958231092 -0.935066968873251 0.177846058888708
-0.930309937077136 -0.408697583347039 0.992922398676802
0.315837500410110 -2.45927684866652 0.617892486790450
0.668722856186312 -1.48783605041749 -0.889930938676107
0.298227293008944 2.40454490221929 1.40718694996868
-1.27050030563309 -1.30648902728394 -0.668380630584137
-2.20678366969874 1.13302698980167 2.03576589981432
0.883042275538907 -0.240009989144571 0.753394743738749
-2.384071899037411E-002 0.837738558847800 -0.761569356021064
-0.230624194965214 0.384511525259038 -0.275941562457669
0.470419938170930 -0.722981977528399 -0.321569639113673
0.475524898136301 5.018636553561762E-002 -0.972969512697786
-3.16888586690782 0.514949954927975 1.08236485946472
-0.218598780958770 0.896226084055539 -1.53006168047592
2.51638466051453 1.241275074341619E-002 -2.04080578157546
-5.226616584132030E-003 0.149347213367918 0.521864178203802
-0.200569993508235 -1.34775893434655 2.05172858827563
-0.442368822104981 -0.177401473751935 0.173129135928996
0.509392985894343 0.988762064105690 1.46888269977906
-7.974954312428163E-002 1.68517733883369 2.21368717174372
2.06917356934076 -0.221859086174541 -0.331314634984126
-9.318220275653674E-002 -1.21622654157328 1.75490395582170
-1.58915995370634 0.890603379790883 2.40313648424420
0.927208596062215 -3.074735206896517E-002 -0.287969817090490
-9.553960900581988E-002 -0.365095478357531 1.08297556784921
-0.900581703703804 1.22909420723593 -2.30249936551722
-0.233318016902805 -0.424409804918841 -2.51561338841312
-1.79143056557207 1.09434440079410 -0.397080923530060
0.602315962823187 0.428047720009481 -2.01386070798349
-0.775648432953226 -1.18135047812048 -0.437392291050146
1.07187726639477 -0.142975093496483 -0.528293275812763
-0.698868009177688 0.691614924691820 -0.840075468170023
0.459083161384294 -0.490900376794044 -0.160954971762329
1.37514203468302 -1.67736191982346 3.03913119043812
0.324776318228801 2.155358109082748E-002 0.546225445964320
-1.99278857226414 2.50994322654449 1.41444620207005
3.863722192387403E-002 0.262391795675079 -0.403331433957479
2.64011087381141 -0.337950736348547 0.356566409960011
4.98107044645724 5.15041972782380 4.92205988076010
-0.657585371522063 0.151695918735741 -0.533702983370005
-0.210259742727328 8.043562823683334E-002 -0.788008789189132
1.93724277435496 0.119608597251294 -0.223615579143340
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-28.4818440922160 -22.7300734038583 -16.0615841666912
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
24.4151005748359 2.63036791525355 -3.19140825069970
**************************************************
Configuration num. 243
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.109874427200316
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.98062043433923 -2.085598269960892E-002 -0.172006370464483
-1.638933194127786E-012 9.72981984032282 3.860146697466648E-002
-6.878995664363946E-014 1.759585648790037E-013 14.0061204181938
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.56717858352200 1.70364056174161 13.6219723864823
3.13265874161540 0.820074620519735 5.16819685219305
1.46141807332851 4.03034552995063 1.43547598124186
3.87864752452980 3.14418343346472 3.17318474318270
0.574285158957721 1.41330963416240 6.93029780649714
3.92824250515637 1.19700076646428 11.9789208191657
1.17514502196261 3.78815834039270 8.79722665027020
3.72489801195177 3.72241688921525 10.5916193072343
1.26878626834577 6.81648448852376 13.9532058817612
3.94503390955979 5.56681937099958 4.89782179407083
0.613389866560656 8.92087047648398 1.89235631935681
3.08726164618526 8.09890927755293 3.43457724552842
1.66865343617332 6.13732281342809 6.79625766418214
3.75769582038728 6.19910113036595 12.1980866512965
0.692640567268757 8.45996809031552 8.61919284994343
3.46366153241311 9.32286681215684 9.61643577504703
6.26497666310682 1.20459177264908 -1.980949987774880E-002
8.25407716804984 1.18297670816352 4.73015574755521
6.33393758783677 3.88481839133488 1.40717951173607
8.79477062677025 2.80064362527919 2.16470035772871
5.80848092640946 1.72431694146334 6.68502042549471
8.88698623842282 0.741349500919484 12.2312603255799
6.06287688208952 4.35906132513291 8.60110161689296
7.51278681635983 3.40480732343577 11.2236601065785
6.21432451404177 6.41199605112931 13.7600725552553
9.03182337357549 5.82904320224725 5.11153241732989
5.66757733536027 8.59905405799885 1.68215871004319
8.16362363288659 8.17273168302315 3.31123005114747
6.33205970412810 6.56834015931709 6.29120195977312
8.73903220795589 5.98459048418813 12.2809352732136
6.22402087275470 8.98887274553455 8.63663940296160
8.52443954609504 8.34492272911288 10.4347533723180
0.770172824502345 0.731301413328959 2.33078282534262
3.35970998422434 1.57619547065944 3.60421666035299
1.18482050766914 3.29322149825536 4.592813868603685E-002
3.72374398443737 4.05042532222309 4.52040286169542
5.42340743365966 3.14937440385769 2.48320655226812
2.95252464865373 3.63504775012918 1.91794914758952
2.00876049093731 1.25459660144970 6.20580618450588
9.50548981859014 1.72159095805980 5.50242933531690
0.234154371467071 9.69632951571005 7.72240396726399
4.50248133182157 2.36854267119832 11.0708200456271
0.485968979001032 2.57750675134418 8.02407404209205
3.28931141820250 4.63774149286114 11.8226983393488
4.79609795100044 4.52096470352680 9.62486564206347
2.52124031979552 3.22275951366687 9.60680430698302
2.33215709471292 1.59557625799177 12.1911252247409
0.156660534435922 1.01104477720707 13.3598520647840
1.15723624886809 5.67088443432425 1.30781918558021
3.41411546726114 6.39172601312166 3.61856277825970
0.979104036592536 8.34569185142511 0.444207072273103
3.11809944471316 9.00265479708511 4.89110957853691
4.16029153889285 8.53408373301971 2.32938330860991
1.58682405719745 8.04471181379892 2.92170832878193
3.14467825291425 6.23565151692900 6.14785462397492
0.568413320646437 6.16051461430726 5.67645070756855
1.64404286852969 4.83434496577372 7.60870052330228
3.40691940173691 6.98254480538228 10.8753366035679
1.43409334364943 7.46796588898338 7.60492170549611
4.01140008099006 9.58779702957690 11.1618972066628
4.67181559529891 8.50797940109908 8.82449087788347
1.88852186838583 8.84103200113530 9.71700260914024
2.84343683064258 6.72922308525791 13.4434538811511
0.325199898437625 6.22885478105722 12.8267425567021
6.27396304565704 0.336354557992229 1.38835052016137
8.49888227797051 1.63113771966287 3.19126769905690
6.34442809325397 2.80301188985722 0.134972581702202
8.97727231409763 4.17801466586461 5.02137390295571
0.349810388029041 3.40289752156069 2.46020266308037
7.76329711873805 4.06646154728785 2.11377636904166
6.93059270458202 1.65341246597347 5.54928835128348
4.48073985295666 1.19339629153049 6.12158358426804
6.36224414949523 0.728141346018666 7.90297354445954
8.44142530728802 2.02573547944001 11.1921052587103
5.78523590273446 3.26112410141194 7.39927983943437
8.57987074586140 4.36916674251176 12.0642013444755
0.187725401793389 4.59768123409142 9.91086962296016
7.36058550736715 4.06256885785850 9.61628801658837
7.50035559678903 0.515452737041179 12.9879687745471
4.80331487032466 1.00200931742404 13.2895250949204
5.84613718317866 5.33077238842861 0.847603263443448
8.62966691295185 6.57859601740731 3.70018372006197
5.55164551146158 7.86794610566699 0.238097179846938
8.20780805983188 9.25842488538475 4.58861173509859
9.04294308638440 8.67635227017738 1.98879699403526
6.61685276701148 7.88839337190721 2.84231806121358
8.00025614684732 6.42048236827208 6.25239576618467
5.55770064980970 5.90640905059876 4.99732715973628
6.05764727391087 5.73562848250990 7.79365990777040
8.21084582132331 6.84813330729207 10.9790111096945
5.75528890623828 8.02711203971438 6.29051457529305
9.43043299563345 9.08503675712461 11.6369822738982
9.53043712446952 7.85496965113590 9.29418756855294
7.11231945804606 9.17683729579168 10.0950085847480
7.77939081779613 6.49093639917504 13.4715457402193
5.31343580608417 6.23184425441456 12.4640545480460
7.14360612770573 7.93155822300362 8.05763820468389
5.36786537513154 8.33329024137834 5.46360446707983
8.76534932061829 2.18578992624430 0.893787606042069
9.89865302800216 3.97250919551300 4.88721484862114
3.48294643140863 0.985294808305175 9.08402420582488
2.60616172157657 7.63960682432183 10.8953931596860
1.79246789997026 0.918837370842828 2.24306759085275
2.40037337125223 0.854203461354435 0.379599501076875
6.17546160731450 3.73195801217559 11.7372805475800
9.29027394766994 4.60544764796343 9.34400256529677
==================================================
Total energy (eV)
--------------------------------------------------
-776.900732117658
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.09216904606153 2.10018044884247 -1.04623183067814
2.77486291014655 2.51364754882105 -0.268374535422459
-1.84342185100670 2.27852931446556 0.605588871806054
0.400599048553576 -1.15403575090281 -1.06970273074211
-1.47989689848569 -1.46319932741609 -0.717954895600313
-1.30328153553611 -0.140500912319150 -0.349403872770393
1.32750237326374 1.74087904695702 2.11990882318048
0.920501181494355 -8.695776976236540E-003 -2.02224682400902
2.09069373328053 -2.43758358611892 2.74126863339704
0.666284164289617 2.82904463308285 -6.245533173112744E-002
0.300436884444761 -0.911405307714167 1.60640556265715
0.534415327973943 -3.09142495687314 1.16254331204168
1.37009811773758 1.58964376379117 -0.663574593718447
-2.09031979608130 -1.44821295035694 0.415633381957924
3.31162168478296 0.759463324029469 -1.03400521139250
1.06093978722697 1.14884924059350 0.474344251800424
1.14815198311398 -1.81728109865579 -1.31663120233314
-1.47440229649445 -1.19218899370478 -0.944417143215215
5.639853546612947E-002 1.555147820001453E-002 -1.17242642399378
2.07918064757449 0.966257972447994 -0.730823619920758
2.90431716416355 1.49196127637148 3.38539926846946
-0.636028836944621 1.99792664910499 -0.698555642900747
-0.609651081384807 -0.672382073925364 0.759502034722781
1.76124747949822 1.25122951187668 -1.44631417742585
-0.834015355726005 2.50686050951472 0.276153232031114
-1.47783605350513 0.475340467650327 -0.672093443802509
-0.346114653614452 -1.07194376137021 0.887110683914922
0.534484997082200 -1.19480939513760 0.187223051093688
1.60365637968803 -4.01465455359567 2.22851189999632
4.261901686588832E-002 -0.736049028077674 -1.61832432649850
1.55783715780128 -0.244903614677227 0.321332219667397
-1.48987149556871 -0.456300504146063 1.59236768683295
3.44950069515184 0.726768056292884 -0.918944065678363
7.579786825934912E-002 0.719081963945715 1.69799593254227
1.08089057858036 -2.03840509645927 -1.53178619327742
-0.112014516491258 -2.20568390115695 -0.222256551636879
-2.94534506544590 -0.327981574085670 2.34549339232332
0.682176747658101 -9.529831715708269E-002 0.908782234996422
-0.488373366482043 0.495671851188513 -0.192321127198306
2.70419609537193 -0.460200108342270 2.74423700832394
-0.359909685625987 2.22927598740067 -0.929602346227731
0.506959194156230 1.07554982485756 -0.511828912607434
-0.442136672036273 -0.665710031853255 -0.266906483685619
0.102493357136126 0.553850193430747 1.04690073822550
-0.405528798369625 -0.445512368218199 0.325756962718224
-1.55061434345613 0.690739911371860 -0.536679283901017
1.10825583850351 0.180188258272426 8.671299881926078E-002
-0.690428727201543 0.544134942575009 0.703778555430572
0.599463271534292 0.540857812969363 -1.87782450232025
-0.439100819247984 2.86866464398282 -0.430562279174697
0.208625462368885 -0.694690439865331 -1.06194596843999
0.236401119213415 -2.26203778411392 -1.84532084417410
0.269780476151818 1.15829756639599 -0.141237163967369
-1.00099003655082 0.869639041923255 -0.423073010886052
0.880860094084003 -0.802890012659441 -0.160610950299519
-0.586133410785564 0.123161493651725 -1.55473876879883
-0.377838882771932 -3.12275018979106 2.26484188594768
-2.13351303691104 2.56706000744200 -1.64974367842878
-9.824911489346864E-002 0.669893196186074 0.986238247965248
-0.306927528924837 -1.39823273230108 -0.638170417432649
-0.478389534991505 0.232122068945685 0.376888057649706
0.514195299345807 -1.330554366330427E-002 -0.340956806086581
-0.535299766010515 0.132986934688614 0.209687617545147
-0.922857920137057 0.454388173917173 -0.851918661829969
-0.137176833135431 1.46133486775472 -0.568926254804858
-1.35490248428083 0.134291934696356 1.33715598943420
0.700404141438490 0.896656928825237 0.651384351902382
-1.18004096578771 1.26187030996874 -5.709856249612449E-002
3.769901442271837E-002 0.580477712625657 1.03740661691713
0.303676846687420 8.508647502470792E-002 0.167147094962575
0.700569912063531 0.188982042397688 -1.47042337130374
-3.45951388997614 -0.944608713447308 -2.13410438245023
-0.488219896438632 0.163727899465862 -0.321012243349105
-0.122032276552595 -0.798336420354209 0.366800680711278
1.107834467615551E-002 -1.72974734545784 -0.550778404129932
-0.725517867928631 0.757719082133551 -0.112657859968433
1.90363319841002 -1.18644537355344 -1.50672993105854
1.426421542698081E-002 -0.830991111198844 8.076811175475034E-002
-2.74326221527662 0.689349349812640 2.49570208180451
0.464460016535776 -0.377745893582727 1.03959687147346
-0.299123065048102 -1.60797275481753 1.26087557219747
0.154981061279977 1.75139843505331 0.295490958653496
1.21004299738408 -0.624097705815110 0.741037570466615
5.174682061661505E-002 -0.828828172441328 -0.718638541853655
-1.87956884635987 -1.07940620919614 1.30982863596181
-0.192790878304065 0.769508937412664 -0.656301590351130
-0.835722354376384 -0.121192930629335 -0.625445846867327
0.129349981688559 -0.906575923561302 0.869504612590104
0.456683166150305 2.19045819133461 -2.36219358516377
-0.211436966244368 -0.914277895865928 1.14669982969137
-0.429737228438771 2.40385304293931 0.357069353350519
-1.38101749975598 -0.292425066910352 -2.22431490923219
-1.47396269350618 -0.359763593801024 -0.319341797488913
0.900320186058088 -0.751506380949064 -0.395905895595955
0.145880575923943 0.163973842155518 0.998863294358443
0.875466592213676 -0.800450382750229 -1.03393989928925
-0.522139015431657 0.526868614857643 0.283240221035022
-0.290893902890345 0.195011428204468 -0.234102993134373
-0.311681452112064 -0.558671559382042 -1.08306115779449
0.969160215956726 -0.949665501900064 -0.271545701004831
-0.294166741843768 -0.182352076620276 -0.615068813632612
1.36477395390302 -1.69013533193405 7.408533395469482E-003
-2.14932037631478 0.230009463215905 0.590565757175346
0.694914862139650 -0.273669123194304 1.35365023467808
0.286590275919400 -0.748448473759719 0.277127150089457
-1.25474073238527 0.214438658745035 4.425392252121635E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-14.7391716281035 -10.2293170128240 -17.4527087398432
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
27.3059667207039 4.00605723977252 4.50783345514001
**************************************************
Configuration num. 244
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.109874427200316
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.97842465424467 -1.052105939452929E-002 -0.142167316923648
-1.926206081087770E-012 9.71308446469981 3.076518176600390E-002
-6.180918244534610E-014 1.843538623579663E-013 13.9972607042026
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.54424417329827 1.70990596599272 13.6433739839362
3.23976025479468 0.912126759956071 5.08262632698082
1.42453187833501 4.12807193017647 1.42158351175229
3.87263493895473 3.07783110210883 3.12776817448749
0.593167787297149 1.40687078714601 6.93452155606124
3.93024346291119 1.23971441343792 11.9975383588711
1.22208436150296 3.79054409999630 8.80306545891773
3.71252680568533 3.75385649512863 10.5062539205956
1.28621144117207 6.69779115827339 13.9424389418092
4.05407083376827 5.61479022228403 4.90506905805256
0.719469022517496 8.86759779843223 1.99779520128576
3.13517125163158 7.93323378587768 3.46693243217242
1.74196476968935 6.13175942593453 6.73527321823680
3.80725839670494 6.15449176269539 12.2400421847007
0.835559440229549 8.51613416135976 8.56023069964199
3.50545290695024 9.48307727905596 9.58432426289235
6.25145364903260 1.18028414381277 13.8917805778605
8.31871143189073 1.10128352102601 4.73664491155885
6.29518179462774 3.81768517824432 1.40673173005372
8.78832949529332 2.81913599257816 2.13870590734917
5.90925916984294 1.70382348137626 6.67317942222243
8.83199874832547 0.790680281743479 12.2259922398894
6.13013682111710 4.33530559418241 8.62778412668026
7.56409518463923 3.38381520669712 11.1798884662001
6.20297126703971 6.38968463488960 13.8859178718377
8.93218375325575 5.86527742726686 5.06453623811673
5.69201820376288 8.62904208544152 1.70773989770804
8.12401716532695 8.18760119510393 3.21938844760175
6.45003405069499 6.53326775682627 6.42609695667274
8.66333482595377 5.92420438665914 12.2786108774409
6.27609431678539 9.00322437715341 8.62933506934940
8.47257418870211 8.28438059878831 10.4803052995185
1.00878110467493 0.722111810277186 2.28996200734008
3.25566146214200 1.69636581604719 3.66379999012798
1.35517990954759 3.26935342490139 13.9478609080249
3.72097498129245 4.02836571277361 4.48942599203047
5.30939617350825 3.05534058575086 2.49299432621353
2.93911890806200 3.74043342958436 1.93471555702038
1.98589807554883 1.46225533454973 6.14392730118892
9.50140905767373 1.66146327103053 5.64728698529939
0.109540567242875 9.67108591101441 7.65083907324217
4.51273765126052 2.50749763305498 11.1231899354762
0.461445558542965 2.65713360608481 7.97946146450228
3.36474830924250 4.57922236902868 11.9049802964761
4.80930421771313 4.49071799693434 9.59424232520069
2.47385520916026 3.15726574143046 9.59074766669216
2.37156322029962 1.50705643604728 12.2102662776406
8.109218895248271E-002 1.06740040874812 13.3357280732420
1.27476297369487 5.68895046027203 1.13374493857122
3.47354091844835 6.34915772025488 3.50273867776839
1.05871696343365 8.22468470779718 0.513432813889799
3.04806695824609 8.92691622682482 4.76353340145206
4.15598863426325 8.62214626306042 2.37176200933449
1.57435497692518 7.93983198267863 2.94824585475833
3.20415456270110 6.20640576606101 6.10038512095729
0.576584641094551 6.17729368138619 5.64863607834037
1.75348101078020 4.86954674617676 7.69842814232041
3.50659175734211 7.06896749552037 10.8015193957536
1.44974991199135 7.33462184173689 7.70195603415834
4.00644057890484 9.58536142899785 11.1555049613561
4.70275006694532 8.58435946998011 8.96545573704592
1.96998869637583 8.82251756315434 9.60889187444508
2.87293843112720 6.70459062413036 13.3947307694037
0.239886706050477 6.34197652157721 12.7446690250943
6.25025139557471 0.413178279865216 1.37370823461409
8.38818461177123 1.66729967560886 3.22984246988786
6.54218801464409 2.77636923149862 0.202786555687215
8.86536456611720 4.25062055984645 4.97265664055932
0.208230608579691 3.62960022316748 2.47142403128048
7.69367933942286 4.09739643428037 2.12359532252221
6.91124923683213 1.62068466761646 5.36807088640020
4.48866519162877 1.08189579987294 6.18261092559723
6.38803279224279 0.763108727475267 7.86526896833497
8.36718282377691 1.90087817207240 11.1696051990962
5.88701120249592 3.16756110813852 7.43615033133101
8.51974395030863 4.40409935422206 11.9603010122305
0.257204058696398 4.43897709916827 9.85078684806768
7.35908061530859 4.03874710382955 9.66868711540112
7.41086446494177 0.517854636149297 13.0501384111475
4.73317334809124 0.937703057020017 13.4251555750383
5.67452733599853 5.25273736181061 0.921026094512330
8.39333756311873 6.73511685586955 3.82004209173852
5.68015191023470 7.77637705160479 0.367128982404363
8.23331498594600 9.16364093931429 4.53025926379350
9.04052376073516 8.65530050904852 1.99034497988599
6.52838297448872 7.97709818049337 2.84824654781607
8.06144137473229 6.40926741357643 6.36174943771332
5.66042277425703 5.84466117883027 5.09910376681617
6.00943698721105 5.80750171411739 7.78060435939857
8.23930018459693 6.76430693502352 10.9933191350491
5.76124039783897 8.07554609763248 6.31914843697872
9.33738079125514 9.20464768042651 11.5435892331355
9.49127856519078 7.87774874163132 9.19539086678727
7.09341102433554 9.05527030106867 10.1250154795834
7.88863563012668 6.45727525548388 13.6037580025571
5.48674685906226 6.26326292412740 12.3849641330867
6.96329515033836 7.92971853186057 8.12788035484762
5.54786160707764 8.28526942372823 5.43386632190593
8.70046684473634 2.07474394335466 0.873652697424509
9.54528433306029 3.67923608475537 4.59807995152471
3.51885547540941 1.04107223350152 8.53815576250275
2.52072732552783 7.30920339986609 10.6762993530764
1.64779012783540 1.06001473257672 3.07433077136707
2.42758971587151 0.917918684069295 0.746065983478529
6.31994332181877 3.14235421290959 11.8772217743527
9.25951540142609 4.65731977363606 9.64614934719376
==================================================
Total energy (eV)
--------------------------------------------------
-777.271179281564
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.56115163625887 -2.09103130780748 -0.105709186157016
-0.711822327443500 -2.02728791974721 3.88725506160979
0.219932909341762 -2.39585487105138 -0.584449278548147
-1.60476777873177 3.52225289010642 0.201668248884059
-0.437840170120033 -0.328278298652982 1.31828956035891
0.664982395606480 -0.590298627543050 -0.179688844774129
0.599445676357159 0.774974964541703 -1.43536178484610
-0.483582682295142 0.240359232967849 0.457967636229933
1.08835202306115 2.67373848504725 -2.33378296623480
0.354433063458803 -1.46413067699337 -2.63420801610417
-1.24185688323554 -0.499557149863770 -1.40274688622982
-0.528866807679864 0.887666217455915 -2.00718731758287
-1.07458712780058 -0.367909868695646 0.672794995943900
0.373517516665445 0.538163652221642 -4.03598934127874
-3.32026414736502 -1.37743209940446 -0.184666842205803
0.389429218703802 0.455323620610056 -0.534631394357153
-4.296648007553989E-002 3.948598493368502E-002 2.41064449188960
-1.56483737087268 -0.951123407261613 -0.396908736625072
-1.16675689758664 1.667509193984641E-002 0.584302448114079
-0.842650270130801 -0.232973664406700 -0.406045454863418
0.735168207647694 0.543842423349951 -0.177192568468815
-1.56264867237204 0.719010113364467 0.964443382394329
-2.27860374854255 0.631990095606658 -1.49804396478801
0.438256692114452 -1.99700344541547 -0.355856609793722
1.64706739574254 -0.973045119116098 -2.56821906362948
2.47730141921150 0.489217772105402 1.40014434887467
-3.03616747740395 1.88927098127547 0.225063272524562
-0.953520755719360 0.223544355374610 1.08435915062781
-1.39424175249262 0.734349756838145 -0.819670268832328
1.59742449559702 2.43323655011557 0.918855709814643
-1.49198922942789 1.09997777225605 1.77021695238302
1.72978562902081 -0.576745691675207 -1.62761218133836
0.970833991596920 1.17453985495599 2.32711544433029
-0.310340012139973 -1.46892171592025 0.356156488146178
-0.500978781686844 2.00690409700679 1.89828434277787
0.720391126808267 0.165564073154964 0.187647902656660
1.21241981621411 3.596840199053321E-002 -0.403081197270386
-0.751875152099525 -0.286259374549347 0.780796214635328
2.40149362345325 -1.15196871919138 -2.05199960116004
-0.741203476822096 -8.341737473725332E-002 -1.00061009920835
1.62665616595505 1.57784985617788 -0.411727120935903
0.297632553842760 -2.23963793091905 0.648266060793121
-0.335695786854687 -2.01494271780468 -0.879683835541396
7.387820250808497E-002 0.720848836768576 -0.750349758316433
0.459848770598298 0.176193576939816 -0.769703704656993
1.07544099746067 0.599534726422584 0.996545500039826
-1.20102466666296 0.669797955757839 1.18274527878974
0.496547294510231 0.873703867151837 1.20209189788603
-0.511546163653905 -1.53203372811114 1.86924855357994
0.970558909577709 0.198837147622287 1.72275231158432
-0.314900394819572 0.291430910970779 -8.332012914851020E-002
0.753318582927397 2.59164227125763 1.09569852253267
0.110408581210824 0.249658547268663 -0.202726998638290
0.768134894666867 -0.651959113001257 1.34540198406691
0.605389910235733 0.176976321253166 0.201146061155996
-1.89548134399805 -0.326881135468410 -1.89370944255499
9.466291839059857E-002 -1.48264584686668 0.484412792285998
-1.46572958619909 -1.38985474779312 1.56752204502878
0.441488702392830 1.31630011303055 -1.661123804655228E-002
-0.119421003022821 1.16852179032779 -0.389634318183158
1.19403637992802 0.191725726574638 -1.14528887390349
1.90020202421840 1.74077958304251 1.01079564509863
-1.23037587126294 0.194544758507648 1.19936967733797
0.755905753946822 -0.247699392972223 0.472929453114790
-0.230570957432540 8.031790624238175E-002 -0.288248720310287
0.630103119302020 1.26358178113449 -0.241182711513675
-0.494128834928576 -0.484079813149644 -0.815010784247846
-1.01353324747653 0.259019551487031 -5.596733942846423E-002
1.91456294776962 0.430359238358935 -0.344308702786330
1.08229815969000 -0.729938456971438 0.357317938648182
-0.683315060595450 0.223389914459443 0.796792450162879
-1.12771238441204 0.409650754702603 -1.97908056092753
0.748186328045037 -1.67335458131061 1.36619120711182
-0.165881954446677 2.31588987139433 -1.00940432955073
0.224769558313405 0.772172407319104 0.233560518248589
0.131767302700483 -1.39325681932413 0.450947659387961
-2.36921483655976 1.28214229020479 1.49645279548583
0.262497486652660 -0.186921065535650 -0.718823805325665
1.14817178554589 -0.284418048285394 -0.672109513317981
-0.723144728684032 0.695747100392666 -1.77140467881729
0.352633891976687 -0.717460653016159 7.615870701252025E-003
1.33700961084544 -1.61636466695881 -5.752793684794377E-002
-0.384500752641564 1.50827338392192 0.245289163040958
0.402746710700111 1.30766470246641 0.357629101574552
0.888515971304280 -0.133236210234810 -5.454693429576774E-002
2.29204961695569 -0.488975656432494 1.42004171554843
0.106165144015308 -0.461596321872121 -0.820481520055221
0.103184444289778 -0.254514055042124 0.589233394880017
0.439694685039334 -2.08321665653798 1.73387026631163
-0.942452874392501 0.278413800628721 -0.178816929336282
1.21185747479564 -1.24711756625920 1.92908795068118
-0.348053386261009 -2.46189476398532 -1.69313654187056
-0.207410564960460 1.13773275971208 0.759501301245829
-0.257847220763176 0.327952843422256 -0.783343208541321
-2.61576943135276 -0.685145814861378 1.05339495599460
-1.20141848915282 -0.743563577357919 1.06295797895797
1.27534614455855 -1.35394774127015 -0.897756381923441
-0.555818015285921 0.641055198373973 -1.98889009839105
0.356172258122525 0.299899130270743 0.180487022305036
0.389471644908407 0.226483582791194 4.941460425717368E-002
-0.387546036024425 -1.27213565597608 1.62357532450255
1.79089489689900 -0.579416302534355 0.386985906629619
-1.58111217794289 -1.15053651686947 -2.65034200315591
-0.995679066250129 1.20255497865124 -1.78177431604813
-1.021206233449476E-002 0.364332796342973 -0.119016227793722
1.53046072282681 -0.335610300624784 -0.356089365302999
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-27.8074660840389 0.588582007448009 -13.4592726015819
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.88067722112980 -1.21858257817182 3.88900515475427
**************************************************
Configuration num. 245
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.109825809634018
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.98022788064609 -1.848021016126870E-003 -0.117039613166257
-1.921790869825462E-012 9.68784048861425 1.166529124549416E-002
-6.670644853911679E-014 1.965837465738750E-013 13.9927221031728
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.58395934896798 1.73907267980608 13.6477800800784
3.20482244381948 0.892967838900101 5.22228920375499
1.45923626915843 4.10180698068277 1.40053442478454
3.81494995332296 3.20501720816386 3.17710894569077
0.678949576995365 1.39848464929555 6.88843447396114
3.93698784299069 1.21556066395235 12.0421389434684
1.25451225321487 3.76970503254852 8.72990031004660
3.78183055481558 3.70923198961682 10.4471149948823
1.35376975618088 6.65397455882423 13.9043117465372
4.13858137655056 5.55674465056544 4.85033898214561
0.650013102723022 8.75796645513955 1.95499573455259
3.12963521999994 7.99782088843924 3.42594693244356
1.66165797260815 6.06742343657208 6.71032851098939
3.79545241261947 6.09546220385659 12.0989832832385
0.753321610629652 8.52231401999781 8.51302441916274
3.54687578506918 9.50118232683113 9.56102036489883
6.23223726604812 1.16991777398921 5.667907157985951E-003
8.26520454310630 1.09496824197045 4.73399018805933
6.23830650456275 3.77166235509855 1.44969780146407
8.84758692620056 2.84734668920919 2.14012221954510
5.96242434602389 1.69766193760562 6.74398468604884
8.77160035144653 0.871926668373481 12.2675940128292
6.13755026838962 4.32914373941536 8.55192469102120
7.49918765553474 3.33088234534036 11.1603865937214
6.16271831315041 6.29586925014043 13.9213415729370
8.88496199850467 5.85561279654460 5.12878249135378
5.54362036024831 8.68015574492759 1.80204327980412
8.09362907602964 8.13839686597850 3.22661145962103
6.47293493981993 6.52565087730728 6.48659185180206
8.58585878952477 5.95852482941190 12.3356859493492
6.29211659672015 8.95195901574482 8.63304886297516
8.47523527933743 8.25364060773345 10.4144477539553
1.03754172655715 0.632503560346055 2.26552120957263
3.16633463503835 1.73038127578938 3.79404944369315
1.38239488460925 3.33647758629204 2.049140641295551E-002
3.83781204264621 4.01333001407335 4.52726477513252
5.24788534652188 2.83790753378611 2.50006011474613
2.83086725563395 3.86010374312206 2.12181262061495
2.04903026408377 1.46212583624858 6.04816157949287
9.46594137847551 1.57993900047713 5.70854434664277
0.251122661883652 1.164638174515934E-002 7.54070564743457
4.38868687967078 2.43823353083273 11.0824421172400
0.489504777439327 2.58531825305424 7.92325104885476
3.45989439381033 4.53566671682130 11.7865274478007
4.91070516871839 4.38369154645850 9.60100647473328
2.50835364200125 3.17626706688256 9.54449143387397
2.38632494838695 1.60999959002024 12.2810262811451
6.264212451200582E-002 1.21606257898077 13.3874181222776
1.19564264297126 5.68267013890945 1.22913715019373
3.58112402883266 6.41891812200374 3.56668575255131
0.981752701097775 8.16081742561796 0.518079794685426
3.08924454083012 9.09116578865848 4.67966079317626
4.11318602755545 8.70834028782546 2.37576451615456
1.66361186299375 7.85528408338352 2.93300893586164
3.19738752609863 6.17738207696543 6.11302272856805
0.440721638034440 6.18571960886852 5.55697418591350
1.92700564188541 4.82929148411272 7.72295672185407
3.45998538002662 6.96354195583414 10.8370124674705
1.40352342678932 7.33519693505231 7.74692992656653
4.01515584701588 1.932987533381152E-002 11.0659913068674
4.77349880279213 8.68740409649273 8.98693537556932
2.04733207732554 8.87524969476068 9.48900606333451
2.83125703061857 6.74995764349684 13.3057127256964
0.189701687140859 6.33214779193733 12.8216033547620
6.17604604532432 0.475490213277185 1.45212542961155
8.42220241406567 1.70715336312561 3.26133879532457
6.68673693745594 2.73928817991173 0.146549732117122
8.59119977477170 4.20881180259072 4.92893333982978
0.362084425010595 3.66378496624545 2.51470508240332
7.73172625840066 4.06235793981725 2.11544483546346
6.90272081730562 1.62607023375696 5.42367821235126
4.53793716041961 1.14493243051502 6.03936971401507
6.46273315910344 0.727505025367449 7.93117581803367
8.46835166639296 2.07779051269800 11.1073015288153
5.94588657493414 3.13398775513694 7.48514592312405
8.46322981192297 4.32621147407937 12.1490909455185
0.217642942850236 4.38462400394905 9.85032476394252
7.38098475868950 4.07615254725922 9.61347705812977
7.45975636078143 0.489197863258768 13.0710329397896
4.80287951078073 0.848142371608889 13.2912769899510
5.56458836652708 5.15213663279849 0.958079150467343
8.42239242621732 6.66070969249938 3.81130932372635
5.67985528894330 7.74310348273624 0.467219821154042
8.15871434455232 9.18037386971966 4.45132042898568
9.07825694632708 8.63529929364788 2.11740291908171
6.52586282090240 8.00501087976915 2.84089364362589
8.12342401286236 6.36892985451896 6.40775223349219
5.77146015839333 5.72463423266124 5.26309468734340
6.03333314035930 5.78588752432394 7.84771142438388
8.21521725047857 6.74535183091559 10.9379904571957
5.92975428194406 8.07263320411836 6.24702665267434
9.27891795838134 9.20021220683071 11.4122091625249
9.52678531007454 7.91340984286779 9.22373657024111
7.06075112892404 9.02737202978348 10.1066119012592
7.72562210182068 6.28125412255754 13.7352477649693
5.41127869248856 6.14284562167971 12.5105280057293
7.16903216875371 7.97974246589607 7.93758178046226
5.62732747013025 8.24758985312624 5.20593423159403
9.10305512531507 2.17117281871402 0.790981692186936
9.18458913666079 3.91278123511889 4.24556069307153
3.43317558736663 1.17690064261060 8.89939289647898
2.52367391970986 7.26721673694850 10.4238911442544
2.01616586325163 0.997805785364558 2.64417057921671
2.48105086471850 1.07684386326924 0.529475056448520
6.22145096856819 3.46403669899816 11.7044958434770
9.44547388544201 4.67949820286789 9.25236498628634
==================================================
Total energy (eV)
--------------------------------------------------
-776.996570768762
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.45272892655055 0.745548427240737 -0.241276350742033
2.44878621876137 0.232092028303232 -2.69175984368321
-1.85172762719162 1.15106545605265 1.15108317852992
-0.947065338462604 -3.76928336630690 0.225019372393905
-1.51438744537882 0.482434123864146 -1.61965877919526
-1.49658080927526 1.96920983581346 -1.70541414755376
-0.190440837801303 -0.365811331400229 1.17967413800194
-2.09213910421307 6.419215338915385E-002 -0.787437379771812
-1.70191855654275 1.22399466791113 1.03076145307117
0.108129660452994 1.90410717913907 1.93599999231203
2.76642429184290 0.434162468922580 1.00639668580061
0.225746517895449 0.261136846162806 1.40385348329092
0.147562947141467 1.73534002615511 0.158248886880837
-0.103386847460578 0.126645128690688 1.57178552374608
0.962193184151906 0.327336898416032 0.933579906807283
-0.988976213531948 1.83610247839094 -0.359961402540341
1.55539435273063 -0.423146445502637 -0.964965962231026
0.156838353440589 0.180073089839849 0.791579579377415
1.00657589273745 -1.88889030011944 0.462411415114353
1.89205696641850 -0.578805921693742 -0.569059698618111
-0.649055584467063 -0.983893657855971 -1.29774774815559
2.35286746957217 -0.311569084647725 -1.95414184900252
-0.122155883081352 -0.115580810620032 1.47803870152181
2.25864537505003 3.83377195051811 -1.16652765852617
-2.02854931352658 1.18332466180166 0.569784771245241
0.239438235691157 -2.00582207613724 -1.65818525391090
2.37596012542282 -0.136207535941657 -2.54016476280829
-1.00591371141695 -1.04036768609084 2.29501856651475
0.478724857588973 0.484833609844644 -0.139398168058804
1.72384864186152 -1.09405800665546 0.304520508937689
1.68116542040423 0.364830565845727 0.229318111088278
-0.369159887969526 -3.792455512994827E-002 -0.401300452193814
2.32069396579147 1.08394762739618 0.833182731045195
0.639575283917738 1.45265489438074 -1.78858605815046
0.157620455695058 -0.830080021698730 -0.941967226880798
0.600044840300227 1.16939378851159 1.50128070528603
0.989229175493289 1.97382614146752 -1.30408547213190
2.02399704341398 -0.259507749204124 0.177951781342144
-2.53508584107331 0.597006211314368 2.47596129402851
-0.406641467259988 -0.262854933018820 -1.15926905703726
0.503006110549121 -0.733099817521274 0.789177563356725
2.25049257677952 -2.73874867620213 1.33004925221906
0.484460239241527 0.751661996476294 0.718113665830090
-0.889177445969461 1.19241544253196 0.783288689566284
-2.172682305296522E-002 0.955369044978851 -1.08678182546461
0.683234988663086 0.492556218080914 0.779135125693123
0.162244843353821 -0.138942778521738 -0.612358071078611
-0.935512557668038 -0.475554398007527 -0.788145038010418
0.470784587601643 0.348861409922958 -1.15610806147239
1.28648720945477 0.538366015566913 0.712839830994253
0.324175080305120 -0.322998947267087 -1.46986616626913
0.204935501111304 -2.37618686112262 0.195349084880303
-1.92932812959743 0.591052333405762 9.917994523278892E-002
-2.83072085652279 0.307557875601337 -0.723485614922704
0.269146605146726 -0.558346231207105 -1.36839224276913
3.10172612155703 -0.651539441664396 1.21817383738017
-1.06331802939921 -0.105640591136655 -0.900486288760786
-2.42373902697948 1.64873811864835 -3.04026908036358
0.947448561348574 -2.63702594869723 -2.77776827148397
-0.122859416636656 -2.48453009835675 -0.282111200412184
-0.244233746380656 -1.64560831004246 -1.53457915362754
-0.557582421722374 0.106106358635119 0.323767344990169
1.18829696839201 -1.08703542224546 -0.465188936172774
-0.698267489114929 -0.348889462961278 -0.518246154808813
-0.461460707235283 -0.616933980767889 0.234537861352040
0.539505764647355 1.70061784112732 -1.35238726744925
-1.75540634891139 0.573916184280066 1.12770030648505
-0.192968755099347 2.08495463221093 1.08488480994564
-2.33380661693281 -1.35489404430706 0.638634542573740
-1.22476890738105 -0.378454372133695 -0.253835359834720
-0.144370505685648 0.221021802997115 0.313453147141918
1.74980365498638 0.738397610670860 1.61576119260509
4.150940048881777E-002 -0.242271539614852 3.841002645266970E-002
0.410445134257322 -2.86900195697674 1.07129233249441
-0.220821874069107 0.406045074969799 -0.714082930069966
-0.860325416937579 0.906376990688242 -0.743945668749511
1.95287408155787 -0.411055147276660 -0.144730904960491
0.325754363812705 -0.712491204155445 -4.780765557276301E-002
-1.85424833522570 0.393522536316039 1.26116561379570
1.23884408326655 0.515649667527702 1.75054707362497
0.248318816363512 -0.395284653045503 0.151001623224980
0.369284879566844 0.173718926174166 -0.593548312381578
-0.356412591506524 0.607913457180038 0.349466805140655
0.293294469094185 0.589870830880037 1.15748041360728
-0.397436004314391 -0.162415352792916 -1.30148559018078
0.726630054382093 -0.441025472209508 1.08604337360037
-2.22576486331020 0.546914016000751 1.50192643640471
-2.21902804862432 -0.835252118139350 -1.47299781566943
0.343353560560512 -0.144366803804027 0.444627543875570
-0.589690383240844 -0.720781670792037 1.76442889220993
-1.13985239816781 0.664344169364938 -3.49624870020970
5.971056769622515E-002 1.91272830254156 1.82889007368430
-0.975608971034568 0.287106724164446 6.754274677174984E-003
0.558259708681282 -0.409427734451947 -0.468639188979528
1.69589398579209 3.808039463563323E-002 -1.04957631300960
-1.47598557074933 -0.237350657969446 -1.09107636257020
-0.201068145037597 3.608184283857157E-002 0.457907494006648
1.06428936501486 -0.620732738794002 3.66516099567646
-0.654046609403223 0.512094476123568 1.25619501879359
0.907573550687493 -0.528836874449671 -0.631685827403027
0.125576273506682 -0.813425987090330 -2.594896418941016E-002
2.73699448986819 -0.850401097924006 1.43859283624297
-2.89595944304940 -1.28972472718970 -0.749914093034152
0.342252968316626 -0.421671929099520 0.928915856193804
-1.20477761015387 -0.568622915366520 0.607805152559270
-2.13703827089897 0.769052718416625 -0.372166419356649
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
3.15326616001072 17.5699394357551 13.5998839966689
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.64439439683603 1.25440964884303 -15.3361958543747
**************************************************
Configuration num. 246
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.109825809634018
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.98435049866016 6.276241738851276E-003 -0.107770733680133
-1.919946838033693E-012 9.67826675340290 -4.562974461976933E-003
-6.864193578684348E-014 2.004918464965121E-013 13.9928681459120
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.54207872287220 1.77798564889376 13.6941206350839
3.31222375787649 1.00404049505067 5.19993925762073
1.44141484238881 4.12426899461411 1.50838141952006
3.81340128146489 3.07569123016514 3.24991056523019
0.608068053826259 1.41410123209100 6.87003593884920
3.90674739399228 1.20313707927032 11.9838365477153
1.29046437481015 3.72612459950393 8.75346762115973
3.76835807168142 3.73388621380820 10.4171026719294
1.33664705734011 6.75308798158102 13.8362718684207
4.15022641073417 5.53571381581203 4.98045011070704
0.637614746441138 8.67630849843214 1.94500390035831
3.10791793850669 8.01561798501228 3.43446958366605
1.66640028511184 6.06012466706241 6.69662922282306
3.77445253416340 6.11962122889561 11.9903087100677
0.782953921190840 8.52244858575622 8.48243883973382
3.51157549837787 9.48717555767460 9.55407848219345
6.28271401475506 1.15794170302558 9.684952683875904E-002
8.28821248810997 1.07194160996845 4.74577307551298
6.23306298356855 3.70553739928390 1.48109841700560
8.93106365057354 2.85265361972215 2.07396534950736
5.96004027814306 1.73996635681474 6.74371681907091
8.78720495350988 0.908206757620777 12.3156611851594
6.17106345940697 4.36535581438848 8.55002017278230
7.66730796077699 3.44527171202562 11.0585160555867
6.10996784303150 6.25475508255595 13.9130413507522
8.88838373070070 5.82234215097912 5.10245748819903
5.61187738025022 8.67037194001291 1.77000824798770
8.00793868529819 8.08173785326530 3.34884447355107
6.43181682876737 6.43137887812414 6.45539682851187
8.59718606264832 6.00493803413919 12.3415113530201
6.26557812611484 8.88042317824018 8.55505066700176
8.43491312299696 8.29693782487626 10.4735674093362
0.905478161139636 0.595722227801290 2.31934434848770
3.24505270397412 1.72355324854904 3.73793948113099
1.38231517955969 3.38623716171915 9.616963877964628E-002
3.97527492034943 3.96514705090795 4.56502779705856
5.24227127367614 2.89182991400192 2.40679213183969
2.86248831787472 3.97052001049540 2.26747240883179
2.09667870442089 1.42006902380687 6.01996985453568
9.42461962215766 1.56237002467147 5.68069688343756
0.228730833620744 4.523839385705278E-002 7.59038720499419
4.48815409229592 2.45695092050818 11.1156400017274
0.697685147356217 2.61736003324109 7.80248195025558
3.40482792863082 4.53936349950930 11.7328036305656
4.88458388629805 4.41501472091873 9.54162690400620
2.51319675980953 3.16440754647042 9.66741846821399
2.39071054816336 1.68100795507996 12.3508978843042
1.228032030692887E-002 1.31555019634313 13.3508880475498
1.23198628450673 5.70462366105995 1.11512338521248
3.76652391754811 6.60504226941495 3.74944881644316
0.975449665092360 8.30130983756765 0.363536892188783
3.07779252147789 9.03764868875087 4.74735263984717
3.98429464100480 8.82166825859942 2.17878155018532
1.54743976300236 7.85354215129774 2.94435726084094
3.07610217758121 6.04456105216399 5.98195359103232
0.414270305718792 6.12240386348151 5.61430211604196
1.78720225358428 4.75526105263125 7.64836081648132
3.34238845122511 6.96312021890422 10.6798692067716
1.33430917131314 7.29090564293908 7.64880077989948
4.00270887941765 9.50874699837132 11.1484227554526
4.70247339682180 8.46307134414621 8.90591660704629
2.02459422408139 8.86543523460322 9.48096841525754
2.89553920591898 6.62249685096265 13.2888120631561
9.524869595558112E-002 6.44803614381526 12.7231086387412
6.08593319865322 0.467927862135796 1.54987019557502
8.48598473002842 1.73881693374908 3.21430966788423
6.63909979277953 2.77221570609528 0.253201360382776
8.59862302327623 4.23892259986636 5.07138920015435
0.312215843412620 3.60723948420799 2.65198502648215
7.74736299893622 4.00448663390489 2.14412340674310
6.98966780816563 1.69685366119730 5.54385317014210
4.44948539304955 1.39625270532213 6.29108603894207
6.39723185093006 0.670981760360590 7.96358999200852
8.51970134515705 2.03026851119070 11.1508861145576
5.84396994566968 3.19232625005984 7.45101729721851
8.35192919647805 4.39374756572322 12.0345551147611
0.183498938663466 4.38158855627054 9.74290520254936
7.52155727454663 3.98989414460862 9.46911955727170
7.47810342526161 0.479968916728930 13.1148462415516
4.93022226265038 0.836018251628385 13.1977475475014
5.58658384669531 5.03509549008687 0.839307021974882
8.32528989900357 6.59026454451659 3.81117693797447
5.72126340103450 7.76425229401658 0.400983663505743
8.06527717236411 9.21601620025779 4.54772244878156
9.03987133198661 8.58872181337671 2.06565676988702
6.46489028668984 7.90663463846859 2.89425842082207
8.06614118540488 6.37403226969521 6.40299937887095
5.74689077440832 5.53335859762154 5.19961313503085
6.12005518551691 5.72515792854276 7.83839237231137
8.10816622450413 6.83777579725832 11.0541369384953
6.01059852733985 7.98140967667419 6.09397925935389
9.29953036063054 9.26456030694859 11.4376051844475
9.48035567891754 7.92174991180104 9.25846393947534
7.08370355816422 9.05913746867232 10.0100901169672
7.71449487678342 6.25579723897543 13.6368814155838
5.40160818115783 5.98759835851276 12.4404079596181
6.98235697706931 7.76745400072020 8.02251714740692
5.64833313907694 8.14782602447448 5.23242944505820
8.80573431558325 2.01507242032539 0.836020288565652
9.34210288020350 3.67427788280216 4.84034496827045
3.59287560874781 1.19989300850852 9.07632455137540
2.59207068881286 7.23926175958318 10.9190883161518
1.73986652344289 0.826625330278914 2.54354905805755
2.55860230862882 1.08649341825915 0.776341653577714
6.25427943526934 2.76828431039494 11.4703097555821
9.19487992410048 4.57176165385323 9.56415883459150
==================================================
Total energy (eV)
--------------------------------------------------
-775.997840585707
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.309831115679311 -0.239132624156681 1.41825721587411
0.925835980592979 -2.98683730766498 -0.843849401992544
-0.189029085535631 1.34027276824647 1.29908906290667
1.52907636167151 3.27180120141370 -2.44204800602522
1.97376612417537 -1.57087701097078 -3.25512446485032
1.19148272010588 0.652952746499859 0.135887913819008
-1.00562715960467 1.33451011174421 1.49468696462638
1.40020531158866 -1.54256507653879 1.63944274751009
-0.903017045143756 -0.254511325376737 -0.183231798812508
0.480549350431887 -0.638888982082089 -3.30915789609293
-0.237915777570173 1.93808647717365 -1.22043925497713
0.352047390986978 2.17778842319664 -0.895967705299942
-2.17501033379561 -0.512499939254836 0.810412805876090
1.79890542211800 -1.69779855638977 1.59215671512704
-1.55246713845843 -1.67789656723419 2.32329418338125
2.28744493114424 -1.31635431792253 0.530846854076626
0.297925754559135 0.418609716301627 -3.00736279228297
-1.86729917310935 3.28796230912893 -2.56838882269304
2.45268680389771 1.30231809144507 0.453925006986926
-1.83325110953544 -1.28011932088275 1.18184962832991
0.293537883381456 -0.583559388202099 2.07489237288326
0.444255098771442 -0.605989674461218 -3.06245965833094
-0.376082211103334 -3.94305145149537 1.96220881958735
-3.84889357693553 -5.15206756770738 -1.52022882771113
-0.299103553093644 0.684421770698510 -1.67960671230816
-0.202047232783167 -0.430730713952994 1.52699212229625
-3.23382397701273 -2.25034863745537 -0.725365391447671
1.54190060585000 1.34123138363320 -1.28920725091228
1.47290272973220 0.382503290614187 -1.92437913426169
-0.654888812818343 -1.20498470644410 -0.969543478495987
-0.547487854126022 -0.158214231748706 2.41340879144717
0.965064654241197 0.646331862780928 -1.20132634728244
-4.78526270220904 -1.60965626255545 -1.49449639854662
-0.369661221031253 -2.34286507211802 0.256575697886041
-0.111554558072069 -1.23831941379331 -0.381339801613889
-0.222095923817499 0.878626404140131 0.870337954428789
-1.91020401743073 -0.152679403929113 1.80316418534203
8.162045107042362E-002 -0.678999977047158 -0.109436154225655
-5.33549600485934 0.559153876364382 2.75830175884729
2.09135450274885 0.717392217174170 0.675492726095851
0.372061997645489 -0.302350116019010 0.198160400297146
-0.216530300140291 -1.64857087047072 -4.192254792113723E-002
-0.928647798832679 0.237259539988261 1.37974476577136
-0.951418758747242 2.01724111479886 0.774861429966180
0.601676107130263 0.906974693904028 -0.718598795785281
-1.93626851676963 -1.135486186249900E-002 -1.64008817471781
0.690779586592130 -0.603331512661626 -0.824774470623904
1.76672845155480 0.139600927772699 1.20947528651602
-0.255549583223165 0.223454981561879 -0.194695861260307
0.895061885607454 -1.00287142528871 -6.186112194953484E-002
0.513615100446301 -1.00902071502787 0.533695866038721
1.07194880128480 0.832226688367483 0.189120097783719
0.174144965387178 -1.47615207435491 1.47128293650677
1.39299245394413 -1.15150065030709 1.15431142990280
8.925972422745473E-002 0.711443944181379 1.50631929273617
2.38585452716912 -0.282520702763346 -0.184053906711538
0.507969975875953 1.10200048864695 -0.821216427290134
10.3610251889967 -4.29396956872667 -2.72015973919784
0.711075676138617 0.146689100144450 -0.700858836570569
-1.14079357550235 6.102887548755005E-002 -0.939459897170563
-0.528190516930429 1.24495007175070 -0.697112456254081
-0.595903918505214 0.733616956767348 -0.303928651277090
-1.24636947664335 0.454348531441130 -0.173208261148494
3.53737184547962 0.151267635858858 1.31334652405990
1.28324580297975 1.55883418489112 -0.601530738149785
-0.191255617288123 -0.459471100442154 1.82348439476505
-0.682285565413025 -2.57696270102965 -1.45774455185239
-0.181056236089771 -0.222834037918041 -0.183073466411418
1.10740772719283 0.456650954942707 -1.42353106854774
-1.27607488844955 0.181870757829948 -0.469149404546915
3.999150011292871E-002 -0.322069915311585 -1.19183136988428
0.295647399046029 -0.798789889078959 -1.42954461522471
-0.186601393305512 1.72797512919663 -1.95517814655604
0.481845842822176 0.141840264380301 2.384456119225638E-002
0.649691267456231 0.410451958562708 0.131690401339440
2.13387816084866 3.67903689025891 2.06066464005349
0.215832673171972 6.255190211051184E-002 0.300779234194764
-0.452595615639037 0.596641894477645 -0.320224564594873
-1.54870072157374 0.449121395136192 2.08346032536670
0.125375661331282 0.949791973986304 1.32537374857540
-0.109548759053870 0.649466811511144 0.937621436513554
0.877087686561781 -2.603672249441087E-002 -0.298286601952387
-0.130995940838602 -2.733638784967761E-002 0.744832829441783
0.150738364689047 -2.90066986471229 -0.733263223541634
-2.42671245996565 -1.48644831957934 1.84820923857061
2.610674010520260E-002 0.402793713272404 0.436950346897966
-0.684301063880739 -1.073637733770041E-002 -0.338603992674423
0.495357511634343 1.18717887239192 1.72441722056801
-0.519271943459741 2.29482564109928 -0.387580079762135
-0.757704894525243 -0.623185907261138 0.349210413974136
-0.354319848000766 -5.498998187248517E-002 1.25283900277195
-0.338277688877128 0.417067712544686 1.10037469998218
1.04081153477997 0.879579179093810 -1.06708447350960
-0.186719126708991 -0.352579709469446 -0.323134449491944
-0.853813130876335 0.285272263024391 1.59333498691450
-1.47749015168754 1.10290826609406 -0.217714284630524
0.501933932726463 -0.204255581920224 -0.235307793861902
-0.596374932216726 0.106785870866690 -1.11212619683431
0.642811322673031 0.892485574474046 0.632089779095229
0.280084620644596 -0.375620119407357 -0.149719647638636
-0.153288168663809 -0.364804919846138 -0.428097823133486
-10.8714173481868 4.56004978007724 2.36289431343544
4.78377348224980 1.42061472772647 1.28249913458870
-1.45332935673453 0.818576198713594 -1.35862776651709
1.96785019358008 1.78292239449256 -0.432154222202084
0.839302419910949 -0.260334295137981 -0.786816676343334
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
5.34264314262584 35.1130215410008 6.38952091559457
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
9.12243373663902 9.97405688156373 -0.692955031395123
**************************************************
Configuration num. 247
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.109825809634018
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.0067582387949 -4.791176696468173E-003 -0.104881609450182
-1.920757753421561E-012 9.68164816572029 -2.090486050001355E-002
-6.414133918774219E-014 2.187149672462540E-013 13.9852625374258
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.60234924618771 1.78489654854303 13.8349686627109
3.34272586687908 0.923837162434267 5.32150372248508
1.43974511538043 4.21911895322589 1.64882669334429
3.88557338837506 3.15934770179788 3.29098649919254
0.637809991417595 1.30433700445779 6.86058842494673
3.88485812601070 1.15761979879728 11.9488643107607
1.22113469239378 3.67998609950106 8.82499155009000
3.77851268471420 3.64832185349653 10.4018758459194
1.34810513175852 6.77605536452803 13.7910270611240
4.07924102315944 5.63235115506967 4.89382463007287
0.596128047869267 8.54896301380050 1.92313775216713
3.16460389470034 8.09245965287458 3.48618864265289
1.48808215235890 6.03499859906211 6.68859031630383
3.76784925609550 6.08248219408912 12.0204163663448
0.615166362779595 8.43989059131294 8.51639129494212
3.56905821246445 9.38131833581111 9.52661016588942
6.28495558226888 1.11395877173826 -3.917665772905100E-002
8.26230274323759 1.13832751799484 4.78379419556098
6.25556319794193 3.68516001864323 1.50698918533794
8.83493496297420 2.89061816860942 2.15791913510171
5.91221488727389 1.73536418086153 6.77200114580108
8.84747566982307 0.889658822687281 12.3298106834255
6.15328274021455 4.23975119647575 8.60698287071704
7.77866048064546 3.38547184302075 10.9676436973283
6.11757617438557 6.33671758361977 13.8115522053313
8.86103881799809 5.81025290757240 5.12424949171610
5.44705850769884 8.65145200036668 1.74536489405880
7.97547045375782 8.08045755935468 3.26101459859239
6.45698476543529 6.38168308796904 6.49360163988262
8.71920992049895 6.12594984765168 12.3745138896704
6.23894526467049 8.85101155410950 8.45417345263341
8.32484856193970 8.29256054182648 10.3275834499489
0.865525138181243 0.417624640695248 2.19591404427276
3.39273297330472 1.65332004482062 3.82277975639721
1.29537894948451 3.31590269089159 0.298018314711094
4.05563092084597 4.01377706708526 4.65752295300309
5.39725972113650 2.92338224928722 2.60537335590220
2.92293322708064 3.99724289768468 2.29300789239641
2.02154251316637 1.30760801854432 5.96740629061020
9.53184487751092 1.72445253724120 5.65043587958480
2.933363007687209E-002 9.59093210107919 7.58442459777776
4.58827387573002 2.29341314682082 10.9824291057585
0.706895012704421 2.37141873766844 8.05691036174228
3.43953563894874 4.53089973740192 11.7038205486086
4.70799583893112 4.44331170442553 9.44011119436924
2.37673801266324 3.07560209249170 9.75450960438939
2.32241968519991 1.59907434382982 12.3628717043798
9.991331062926043E-002 1.24568691158907 13.3715849974463
1.21967764247380 5.72837491751864 1.07893799114739
3.86697920727055 6.70978875137819 3.73725610832327
0.903967230568082 8.21992246588961 0.345926522611203
3.14876151113627 9.09090403639960 4.73526921746840
3.90045502914671 8.81754704391109 2.19301840849259
1.64136129107374 7.71776552482131 3.01250986045913
2.96204987183715 6.06461167663770 6.03023562883703
0.438457807199804 5.99615391845862 5.42684317685040
1.65553731832524 4.76601313303545 7.71585468565505
3.26660401108461 6.70943533424884 10.6204194879741
1.14957751189307 7.30014447891843 7.61364212271723
3.81575656688390 9.39840216428206 11.1278738371282
4.66360330853023 8.50233657943284 8.70618075818052
1.96122481154649 8.98819601074115 9.36027731636945
2.91549332663482 6.61404868695907 13.2705026141669
0.236183818545425 6.63319762000786 12.5423557266463
6.04813959945283 0.412593134503237 1.50026360714440
8.28522089693902 1.80152429715719 3.25787481728170
6.52196036059728 2.71419553333679 0.184485576249243
8.55985007841813 4.22988594022033 5.14420039875052
0.293724805257118 3.60744436757429 2.60749047293881
7.69544043006133 4.10700300095852 2.12319982339099
6.91628880857841 1.62107653106909 5.51468301219488
4.43950596187318 1.25265134242560 6.46519448965019
6.60845520801387 0.609410806116450 7.78186466542169
8.69754430770759 2.10465880553005 11.1888139099928
5.84286676840627 3.05660965844717 7.57002022282545
8.40304336606248 4.49740006365893 12.0393064918762
0.116412765163768 4.38901145017634 9.82409578717617
7.61164763268461 3.96200508199851 9.43143026777116
7.53410932122708 0.429845284603895 13.1916122212298
4.76587004251894 0.903105530921436 13.2231946002384
5.77414923943526 5.16433648100087 0.820275666254428
8.39769064450682 6.58021026652958 3.77607274442398
5.57450976972619 7.77528795140359 0.352269353848497
8.18632044759758 9.16195798873675 4.52723915071852
8.94950209908108 8.34145226675027 1.90926469219475
6.44047064156934 7.91722462715020 2.84856839971219
8.14477008677104 6.45329328401326 6.46190768435094
5.66279204366136 5.68344839940885 5.29438057656772
6.17558662753826 5.70815557549045 7.89877618942661
7.92130626449264 6.95390397651577 11.1450741098482
5.83041794654771 7.95626069853381 6.32124962826990
9.17205298883571 9.26838226213842 11.3089302103887
9.38180993689661 7.84680360949302 9.21848097611610
6.90550145446102 8.92730042263609 9.97991934258695
7.85245233727674 6.47947548639409 13.6398206671863
5.32395209713762 6.05129917769428 12.4504002142899
7.18965773415678 7.86681076512281 7.89421093578072
5.51123926906333 8.27617292428712 5.54654884852114
8.62327325455900 2.08449980809919 0.937021017275801
9.22859522087204 3.53477125790714 5.23310533116580
3.82154572435948 1.05663023557425 8.84138137205420
2.43476030870973 7.24911658337914 10.6044198315594
1.59400722607151 0.716664148631167 2.76190221821041
2.47855103975058 1.18456400507099 0.801246895810234
6.42471478217167 3.06454534835611 11.5637883309865
9.23394854950671 4.76583925949398 9.31042961444011
==================================================
Total energy (eV)
--------------------------------------------------
-777.287652424060
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.43675144917332 -2.802611258524835E-002 -2.45119048961016
1.76364545746524 -0.475759680243799 -2.32746939819228
-8.809752397596729E-002 -0.220102213916409 -1.87231255242834
0.954405181545433 -1.33161141034462 0.330195915048548
-0.523192608562152 -0.989665471588008 1.06479958566233
-1.70638463149166 0.272095446706402 -1.21162659913557
-1.11740454272298 0.869237617800618 0.735799297078035
-1.54486724549400 -2.36033061390469 2.38021319002596
0.293900273291987 -1.25518102786652 -1.13828699668497
-3.783207135635573E-002 -0.440038991759566 2.19897153991677
-0.310988495061564 -1.41136893354749 0.595945395450705
-1.67282828451857 0.961270353336215 -1.95756988069131
0.315469776478716 -0.586032311502525 0.508073397049848
-0.220490057442693 -0.909998706635568 -0.643589156094169
1.34989896824828 1.31962515646466 1.49846006955696
-0.852262919284821 1.05156094674778 -1.41842355313247
-2.22630881857132 -0.443674101937617 1.19984549668729
-0.277519215530517 -0.288595314934974 -1.76345829109201
1.21616312398651 2.48203626880499 -2.73383238620310
-0.721661525468709 -1.278944987925224E-002 0.468680838846905
2.93013853785914 -3.60292903000226 0.740745914122767
1.47277230386054 -0.850176837838913 -2.44971423041075
-0.795996809694904 1.17310718452862 1.08092044047611
-0.445299918774102 1.41513573229133 2.69244568815406
2.64597459450117 1.37403606477494 -0.415830966637348
0.137619273125328 0.152208727762774 0.190129547972931
0.728467277809310 -1.52774073655025 -1.08500960654913
1.95665334215160 -0.226699487887360 0.114507908472594
1.33985123088036 2.88967654356960 -1.532452235348271E-002
-2.00848769918859 -1.31730716572156 -3.51584337254863
1.25652842188277 -8.560521361762932E-002 3.339006826970342E-002
-8.523029318747524E-002 -0.372554531319549 2.47137335870225
-0.105352165701125 1.67027813968274 0.661270546546363
0.546646501287309 1.49202316811171 -0.233232919774988
0.566450459194039 0.120960570704527 -0.132441895722923
-0.920311686379404 0.396878329953089 -0.489621142400445
-2.52236058389255 0.468092713338291 0.807579862568559
-0.111466567314216 -0.218511736286312 0.194615268067626
-4.34168824498243 0.643777609203003 2.65901898653915
-0.542260779032687 -0.413734150136818 -0.620201055087954
0.749237966331854 2.70160270046247 -2.06676867571432
-1.08957540754478 0.147554343351105 -0.240440035441963
-0.622153104895033 -0.682749687336484 -0.967130419772307
-0.291008044197805 -0.883861432825144 0.668037325856249
2.96605863673433 0.392216482209113 -1.77209305384327
1.40558683156915 0.753564103675969 0.171554745026702
1.84634444424241 -2.987126789093063E-003 4.252936790760420E-003
-6.214327686721133E-002 -0.364117084802878 0.797234923882018
-0.210581471723990 5.520947493673159E-002 0.123047713699891
0.968715255677644 -1.36902126115458 -0.454506070956782
0.759272364526276 0.530913805194618 1.14534886343325
0.829945072691744 -0.546703655784114 1.21303292173484
-5.393281467049649E-002 -0.568450809656242 0.884097316450191
-1.46483132994522 1.08617218755593 -1.00059043903394
1.46524617206164 -1.530571700491669E-002 -0.912550857805637
1.57209249437754 -8.438649068159919E-002 0.772194803943994
-0.228320649081584 0.273797764733406 -0.968436750852490
-0.647792767809199 1.49584061881941 -0.693731702687499
1.19586762520805 -2.01877738167872 -1.84722994313994
0.149235019958392 0.754838476929929 0.364683414785516
-2.862893433566293E-002 -0.454283104254504 -0.153401428372174
-0.521503014313087 -0.526806668676756 -0.368114491148387
-1.97461048816281 0.797854504109145 1.11783987462001
1.68965794168862 -0.992224030283634 1.03129858078878
0.922498155415771 1.86450699264729 -1.99852504222479
0.790504300895499 -0.270509897507280 1.55816399244412
-0.655667755601028 -0.190608010438192 0.491543753923678
-0.783311824716052 -0.283820910900381 -0.331184103237902
-0.792246917989590 -9.460402841698631E-002 0.752690484048840
0.871490276186869 -0.692101132935515 0.146743070783379
-0.710945190615723 0.670069094385330 -0.494792248444398
-1.28514584775203 -0.606069479584623 -1.83206394805507
-0.976692323041011 0.440471121634985 1.106547916473193E-002
0.216564273235167 -1.65360507259008 0.565961864051598
0.269453571590159 2.31190502346233 0.493554288881170
0.509223546473634 1.23910208651234 -0.277240261808283
-1.57240624551037 0.684499729342563 -1.20004891355757
-2.13699731175257 0.223926992617958 -1.13092125875925
-0.270660728925219 0.638096715343159 -9.864648297548302E-002
2.85907657700010 -2.282179713141009E-002 2.19837194591668
-0.571762401158518 -2.77182029315109 2.29179892319419
-5.336002876534713E-003 0.233590903668837 0.307282305114966
-0.173721828022379 0.351700955071422 0.904994068829299
0.285992497796833 0.535262369094606 -0.684330869163555
0.389611243560484 -6.630014955468692E-002 1.72770214676855
-1.41944334382382 0.619881823374333 -0.139857682617398
-1.67451875621880 -0.399707297034673 -1.15279095609965
7.185414032624088E-002 -0.406102174110213 -0.268960870894105
-0.114301191130953 -1.18227184434385 0.930085370039248
1.02986161822501 -1.18936622571196 0.586625833283143
1.71113486136454 -2.03421807237091 4.19375153426765
0.119370171389377 1.36587515037584 1.24426568398131
0.365021011604817 -0.335527288362555 -0.466792167922402
-0.773528370574215 0.961098631494005 -0.758248269219362
-3.15750046392239 2.630903937731459E-002 2.22937108456321
0.299767736756991 0.532814594902960 -1.07467988845387
-0.164662914172044 0.136117805410389 0.616226835377581
-1.74500555454814 1.32280482921437 -4.21911777576257
0.909088384321635 0.458080727457174 0.168292467332585
0.246752248018512 -3.157446443073404E-002 9.792720321582926E-002
-0.610396018917989 -0.834746876489142 0.826812472805603
0.817115031630413 -0.362137166151154 0.102730121526662
0.159050669192395 8.053120957848668E-002 1.948997454812888E-002
0.431790152669188 -0.436524304109779 0.470923929275327
0.642296452590631 0.305778972698474 -0.620104524809176
2.37475313326316 -1.00938510693099 0.828468960871674
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-33.1574582395619 6.69629826330868 -4.48483912469267
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.43825117615575 12.3211253987392 -7.52156621734214
**************************************************
Configuration num. 248
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.109825809634018
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.0180352474998 -1.008859926512822E-002 -0.118394569833206
-1.924351457788806E-012 9.69932935500447 -2.497967491731715E-002
-7.049826944716782E-014 2.148113933913798E-013 13.9790902278748
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.50924070727111 1.74684242731177 13.6757548020036
3.34094144656261 0.841874656326138 5.29689496993650
1.46136604619623 4.19865739587760 1.63557504635073
3.86875435259059 3.14245639955888 3.31143864118509
0.590292760214898 1.25662808957482 6.83687684729646
3.85363147490308 1.11224821371271 11.8805145394986
1.09139909120633 3.65640484530826 8.78903402541490
3.71785498508637 3.57076529095920 10.4036616954925
1.37353805078730 6.73081479478077 13.7774998161621
4.10885139656972 5.67755232465998 4.89150679180813
0.611065720191041 8.56826708802394 1.93927125431337
3.05851626696270 8.14984887675041 3.42516930594907
1.49296715464573 5.98840447982087 6.65567685794251
3.72149996964244 5.97893809353031 12.0339677034341
0.676812790588908 8.51075167169823 8.47142062408396
3.64459254800690 9.46227617835702 9.43348844158414
6.12632846988102 1.10780157226558 -6.683951068273167E-002
8.21311798219195 1.15622355744976 4.71098763362153
6.32299083313657 3.73577788324839 1.45624594382498
8.81604838399265 2.94761264510166 2.17466799745539
5.97251750847666 1.68390575189644 6.80714838853435
8.83707498776833 0.844586030389800 12.3281105395699
6.18516051147812 4.28255054509612 8.63315571186258
7.89120219824418 3.46527609542539 11.0336098240350
6.22231418472696 6.36942444815316 13.7966780667554
8.87092044619769 5.85088140883976 5.07806814929415
5.55170532793449 8.66487078977409 1.77437371534921
8.11745570248504 8.08996322906064 3.22160285370548
6.45764352946494 6.54290323156478 6.48047577882610
8.79057238259205 6.11529765778597 12.2827983589575
6.30216863766322 8.82843686606507 8.35460841464236
8.30955257672548 8.27509260923510 10.3955626532229
0.875821517572649 0.454315866025229 2.24825603453464
3.42601507724359 1.78399048893920 3.96324360567258
1.32393509397672 3.24927817733151 0.273406191383945
3.80061427227885 4.10131448567843 4.65673644412121
5.35466807521108 2.98968772431597 2.64158314395018
2.94324865964569 4.03900785758333 2.27026631052314
1.99186001787375 1.26160068852165 6.04716414237710
9.50734574458152 1.73185134940215 5.56762756215929
1.600271029543830E-002 9.63789847930870 7.51880872583542
4.53119695609587 2.25304227096674 10.9592888362505
0.693984545722981 2.20087598541595 8.11772964818258
3.51234488905904 4.41175740776414 11.7783858000956
4.76977511248563 4.30416448248806 9.45160094806540
2.36331733410972 3.17763051840547 9.75621915758531
2.41776057806138 1.63258935528904 12.3469251182470
7.728529625505906E-002 1.15011552257229 13.4261035212263
1.14493288486599 5.78432964006502 1.16390524233099
3.87479856135815 6.66034015406635 3.57990328043258
1.01275907911456 8.21301744838467 0.425984249406680
3.30153763030295 9.01900205306214 4.76927131857917
3.92360383680773 8.70296163509622 2.20145305326980
1.60732883662822 7.84215393337249 2.98481374129228
3.03707751695257 6.08556805596870 6.04724072582743
0.412943470332403 5.93992335473059 5.49454208053988
1.65070450140891 4.74162278160907 7.65255187081068
3.26937727457436 6.71378237366681 10.5133660160883
1.18404378718516 7.29868364852172 7.51724463531283
3.81116616389398 9.42406306379193 11.0705583806805
4.58260158618961 8.54227537233497 8.49256137109314
1.99855022699909 9.01799169829889 9.28365195307301
2.88766445909711 6.65458511324035 13.2527919595481
0.317287875385285 6.61231497305389 12.6101625517628
6.16759877093378 0.436269653706306 1.39761634939991
8.35963529468903 1.78051938008857 3.24671004530409
6.45881666330495 2.75915464859784 0.170786306699250
8.34363778434167 4.26068878412969 5.12934897297769
0.248783652020003 3.67885549953490 2.68631455397964
7.70532194367848 4.14443428021153 2.17637954990128
6.85923337979779 1.62548188069155 5.37691480101763
4.57688855033767 1.13777720380978 6.28077542440234
6.64334273750951 0.668667257787442 7.85063795958538
8.66907306760083 1.98603431960844 11.2038647336885
5.81279543780502 3.08012895621631 7.50486325967789
8.51541414178858 4.53469038608531 12.1129630172739
6.034916200243984E-002 4.43186367729207 9.73181503371879
7.56913037836013 3.92878310878739 9.47213381540066
7.48401675265727 0.487953238302926 13.2449932938345
4.75309205003370 0.814351603176621 13.1898506446830
5.81055683363318 5.16410690420603 0.946557500376110
8.43560154712008 6.59760948842107 3.77588196816321
5.56004142529684 7.77621219133415 0.351855767182627
8.30290875263218 9.22420918994069 4.40423404769895
9.07189078905867 8.25089420191897 1.91322258630104
6.53261729192074 7.89316281742905 2.83078442458849
8.05217728313163 6.53461395454888 6.38837856021534
5.72081043874937 5.75222714356698 5.29834566703959
6.23527469505068 5.73927998422651 8.00934564142545
8.10024443030429 6.82043481492870 11.0894524334433
5.76200394645200 8.03000507384338 6.26162521727529
9.22539920494162 9.34297973239995 11.2948594280548
9.33667050131773 7.90518620668549 9.22110985954983
6.82838099743429 9.03975111160530 10.0183283380456
7.78545205646776 6.43296511216461 13.6713114278655
5.37794838732422 6.09798180647205 12.4174663171821
7.18109062623163 7.84463927224932 8.03404255872474
5.36073536989515 8.24163398205179 5.33703630979658
9.01724901816400 2.61669193159469 0.819348067287443
9.06194850970818 3.68964308799701 4.95469255305396
3.85442689925745 1.25770030521452 8.94978209943908
2.90811334864031 7.47705699190593 10.6142861329493
1.58463900175186 0.841039417232582 2.76350875859661
2.34179147977666 0.870357471050744 0.632178256361705
6.60938916842413 3.33520924214870 11.6577028500642
9.28615281139178 4.79597133553564 9.19167079377137
==================================================
Total energy (eV)
--------------------------------------------------
-776.982289498916
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.11456863502912 -0.734416242730323 1.57380732765419
0.318383972219324 1.59819483644504 0.306294307092604
-1.60476955779869 -5.379319997197476E-002 -0.695867690273654
1.33578325235777 3.04398755217601 -3.040346347794187E-002
-1.20624540627939 0.804940861873551 -1.09718568872904
0.658062743163727 0.659588564473496 0.767101531168249
2.63162660426692 -0.677292274957968 -1.02437183851925
2.36526300857725 -5.489741112803839E-003 1.52434795543236
0.177702637459707 0.851082656839602 2.95681653926359
-0.247817015201449 -5.280016913435410E-002 -0.180535299437125
0.951146425362323 1.33180177607822 -0.824720858935608
3.75406159670341 -2.93397607793056 0.401404853708749
2.86263207961893 0.518815858042819 0.780615158510614
2.07446665529486 1.52650871778747 -1.91193485644249
-0.899645912550918 -1.62154254738384 0.700450383562575
-1.83935802695195 1.53337046956830 -1.23459513540565
2.39571975859242 1.68565695210970 0.450022838968406
1.33489232482308 -0.360746508151903 -0.252112421726884
-1.75131910401412 0.550839393424878 0.833744666648708
0.941392114086338 0.445690983366728 1.48424269704948
1.46555204387082 -0.610446902784695 -1.86233581712573
-0.660286649455647 -0.439185011446289 0.341441096811592
-1.70501942201785 -1.65756162912746 -0.317530197576860
-0.153299800677400 -1.24335027571468 1.23563648853598
-3.24992350548347 -0.722738343599662 1.43502593182310
-1.79990875410647 -1.81241344816463 2.28707357254057
-1.01065031025245 -1.16848651362942 -2.03536212638712
-0.735534366030643 -0.324463124965044 0.506002914263514
-0.607481413544436 -1.18255902734666 1.99490652329006
-0.881767197186424 -1.14637367557234 3.69063990567823
-2.96784255832022 3.17411995542736 2.68179868396656
-0.511499152100515 2.36116984216173 0.374587822088555
-1.16977165453658 0.404271101319326 4.242340450130345E-002
-0.960724039218341 -2.22714719486090 -0.379016165173578
0.424890077530515 1.09475961177898 0.506714233344784
0.569984919071123 -4.115327340349472E-002 -0.680243373244779
-0.203644718413235 0.771612270724735 -0.935034315002896
-0.413108440188963 -1.00709894203745 -5.091932714507542E-002
-0.175293088151702 -0.565960588910606 0.312411261251148
0.233047699340091 -0.722411768501549 0.644107991017061
9.514546037181960E-002 -0.733300001391172 -0.476593690521057
-9.028854600065690E-002 -0.203498433237709 -7.737465916915878E-002
-0.187545370828757 2.44723158496320 0.746629607178393
-0.824924155587722 0.182752573814486 0.403678301351937
0.797896040788616 0.388040325665347 -0.132000530901999
-2.75559035830229 0.237864456793046 -1.66949140901516
-0.661800600950457 0.452338235892599 -0.718016639460092
-1.89524981222164 -0.682988551402328 -0.517739714004821
0.509504931113441 -1.51834034724043 -0.690276630109019
-0.645456130501445 0.456866513816149 1.34732650365676
0.824278602020985 -0.349000886539770 -0.579180527120541
-0.167093360076292 -0.495605165956801 0.209187780802248
2.01359060115705 1.54310268695357 -0.916380448136731
-2.27751693982497 -0.693880186335593 0.580334512182382
-0.520645555505049 0.624214225622057 7.990597022948577E-002
0.443254205940532 -0.374290788112412 -0.892366952239733
-1.06202472401100 -1.87330125664896 0.770821681487950
4.69952576088594 -9.70459891731038 1.34320078076620
-0.232986621434372 0.585041220715752 0.443539662851352
-2.700115339090113E-003 -1.01348363071592 -1.08565416953560
2.31135881377693 7.461993728605791E-002 0.305313618143458
0.504152286839907 0.254438503446116 -6.430462952180388E-002
4.296774081425861E-003 -0.325637645299929 -0.185628841296340
-1.60907828330230 -1.25834812113671 -1.28614874280386
-1.01347409708916 -0.950796394124455 1.47046044052834
0.453051222639204 1.09268000772534 -1.54433029484607
-0.610533486189786 -1.87763773211767 -0.249990746310932
-0.847024927903937 2.60592513825582 0.228872611150442
1.12282169545687 0.401369246249903 -0.221498618261190
0.576148350063502 -0.742490586935949 0.334396211143459
-1.14794864902926 0.300313070777352 1.48335017143383
-1.59857496335241 -0.644969925600881 -0.430675112565079
1.878899128612696E-002 -1.50241989475753 0.363152604498175
-0.730115343952401 2.73632373916557 -0.671035269178294
0.924706364398426 2.24558596528331 0.891660377087185
1.26230250571722 -0.293297155077172 -0.763457887890479
-0.497971489582833 5.543745308228493E-002 0.620708755170364
-0.405885933092039 0.137062888708822 -0.323175654015116
0.938471412516106 0.516749212741185 -1.42975332336251
-0.176424697512231 8.625478036991012E-002 4.399702898915438E-002
-0.571216448937799 1.49367711966409 -1.22496257585011
0.207411567762031 0.883709759779430 -1.01981925362219
0.381321724337838 0.507851342731973 1.28882334587594
-8.509379754142494E-003 -0.298826476104228 -0.201835944185990
-1.14000382535896 0.188010770665644 0.825343220825168
-0.131035070215702 1.21808750733805 0.131364404618854
1.35980215143244 -0.169467297502672 -1.28855445596310
-1.20405501614620 -0.778305786842512 -0.455857188047375
0.288144495772938 1.81867728636462 -2.43595500066024
-1.19186471176956 1.56102442581418 -1.83453449064284
-0.215923076410348 0.996295496853077 -1.13802340944911
-0.819136830235748 -1.91830215548102 0.227009135860736
2.33770034739989 0.565801066199517 -1.95802933749637
1.45287620887906 -1.70904513583536 -1.01761620413728
3.20972443073223 6.762830466115610E-002 -1.77381524337544
-1.29110204763796 2.412775726879231E-002 -0.545888554813974
1.43022720637553 -1.77319096178289 -0.882268688293873
0.737901453807168 -0.513746119264239 2.07549360172196
-0.164268428607251 -0.975947721265901 -0.888105727904656
1.69119326908140 -1.70427227341947 -0.255801901918400
-0.495233482809965 -1.81936604093684 0.409990953218359
-4.22931531832876 8.48263743740209 1.19276660906192
0.448395409507149 7.751370801724067E-002 0.255631676590013
-0.415847475269188 0.772036660960707 -0.451904463239998
-0.845551657829922 -0.315654172699398 -1.608463987413266E-002
-0.226232922593523 0.104788471761034 -6.893674826609526E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-24.7968887098149 9.48683496420884 -18.1609818140620
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.19520301254949 11.9343654617387 6.18934126013670
**************************************************
Configuration num. 249
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.109825809634018
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.97098557519626 -6.365099169900754E-002 -0.142719906953674
-2.105823791867621E-012 9.74072763450242 -5.934579076677545E-002
-9.486489616381349E-014 1.914874032865883E-013 13.9780809354146
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.57642706069566 1.65945244838078 13.7267113242085
3.28394429943929 0.915643536421540 5.18761118017888
1.46098214301666 4.22495239106572 1.55475598688549
3.82076533010216 3.30206005389489 3.36857100210345
0.549904878953642 1.31394274018550 6.72180756881077
3.87207920623290 1.05658263007036 11.8296835055384
1.22842461549667 3.65795657907977 8.66814774510250
3.85748380223672 3.50853955273854 10.4430162725307
1.41406180609089 6.75052679470556 13.9077551210530
4.13372832365624 5.74857688913850 4.92139902606722
0.760720085026000 8.90698696871525 1.96167020974317
3.15485898362826 8.10291026081110 3.40464165815757
1.64676855963175 5.99963720707988 6.59123846257244
3.60845598109422 5.88023040632265 11.8633793552108
0.630114040123188 8.45862362938508 8.31242704895865
3.36172593171463 9.63145642704761 9.28804228214522
6.18927768871623 1.08810296463556 -8.971049980609702E-002
8.23289463272786 1.27908236401883 4.65148442868847
6.16543195201834 3.78749007945811 1.40394058186848
8.92376552950066 2.98405477749600 2.15602914229573
5.91158648647870 1.72001566687680 6.75172110397314
8.84228775114324 0.888468352510924 12.2747229006288
6.07418752305545 4.34563890014289 8.60522259554616
7.65301423091840 3.46488338710142 11.2281498261151
6.07269292144478 6.29646249181607 13.8076562254412
8.84443169004824 5.80174282641355 5.13979012576012
5.73345760367487 8.64922388933594 1.72572198676351
8.22024042550469 8.16486197383978 3.27988460835659
6.47144220480092 6.75470912506125 6.54829401782343
8.68320937021351 6.10421242176446 12.3735599421145
6.17317770581922 9.09845524821805 8.76322326351877
8.38940526171115 8.35294058200074 10.3597551642909
0.785746508426978 0.765261714550351 2.41405803134115
3.17663187581392 1.82292969364976 3.81007701820599
1.26088465960032 3.26406570240993 0.164291629473857
3.89207644128753 4.17321056097685 4.69475555676482
5.30561434906045 3.03424759626999 2.62835369184885
2.92793123980747 4.04695652508701 2.22731125397442
2.00943052816905 1.21888689545443 6.02866751931475
9.56220885854468 1.80281456908829 5.39028822872350
0.214847825104115 9.56496067736388 7.15028512423870
4.57437346185911 2.09917769984842 10.8327481794934
0.629551998870650 2.38951632555632 7.94378501400718
3.39069885320773 4.23588372733268 11.8664577504145
4.78923141648049 4.31006327902246 9.44807732427828
2.51015610687726 3.14363662653503 9.58195715854302
2.46248607411148 1.64267142568713 12.3125087739463
9.571138621212244E-002 1.05694825503020 13.4093484914497
1.33464083411976 5.83210167978695 1.22044426145476
3.79121809380124 6.62504774799946 3.57519717252990
1.31485368205255 8.20895215501542 0.619646325876034
3.17434474131087 9.00472694466812 4.75923928294083
4.09005449547850 8.80305725734804 2.25494989494800
1.57155169202414 8.10288711916116 3.06344306431596
3.16856866801651 6.26163014854792 6.05466561562766
0.550745738658175 5.76738097059641 5.46507598467342
1.66790017461148 4.57775748465876 7.42095026863647
3.36851306019858 6.56197766471270 10.3867920369869
1.32218898963221 7.25296691362028 7.57284856537307
3.69063801230969 9.46456452672315 10.8725801461306
4.60123771776049 8.65121643004793 8.81912957606570
1.81060105514095 9.21875180511234 9.15093573563575
2.80908423901194 6.51635162180794 13.0622119858961
0.213995896979804 6.53060918846670 12.8667225139216
6.10719424991217 0.454537835332506 1.43553767527370
8.30735466170938 1.90896201041161 3.19961203856373
6.30388201068580 2.71083333396374 0.207494549482440
8.50006713925517 4.20029655307487 5.05074079204965
0.315061188544257 3.92174079235667 2.68088428207628
7.68942295298380 4.09125616239783 1.95535958597277
6.95696358335272 1.60989411461568 5.62132284235765
4.47526229978923 1.27862056001164 6.12651146370735
6.33420167715125 0.766673544241039 7.96222154343071
8.63558512559765 2.12962027089562 11.2735044325036
5.88559171959557 3.31133394199967 7.28236806346998
8.44893803702591 4.64652687623482 11.9213040685762
0.371733969840584 4.42630598914695 9.82877874645754
7.37959700623459 3.75849660707052 9.54310405796182
7.38553735033030 0.610866554975256 12.9985410492864
4.88807341102590 0.783855907276589 13.1016160440316
5.48759196518832 5.12099993815583 0.765596550302971
8.54844256061830 6.55103287872150 3.66145512688892
5.75104590892280 7.84167553963754 0.302946315593349
8.22626437499108 9.43982320358446 4.34882239223641
9.09463049852131 8.57209417021522 1.98102936941232
6.65433906135121 7.95362745200134 2.74896895673082
8.10118910907959 6.86173700920443 6.24669366566058
5.70556890237719 5.84441658747383 5.39837439603480
6.40605710654060 5.74807649139255 7.89679564738574
8.18543466031133 6.89148493399986 11.0485762321928
5.95748898663635 8.30488762762965 6.29627316563981
9.26308972541890 9.29785478664813 11.3495989257479
9.33818444563182 7.97400749143739 9.03934433921926
6.96666450160389 9.13434597191336 10.1840454352718
7.69553303626829 6.44479653860200 13.6250565425099
5.18675118260995 6.21244620538954 12.3972664236801
6.84848414434996 7.84289401546166 8.30049325915882
5.71967913568261 8.30454527670209 5.33547842575263
9.28115263757168 2.39541355171970 0.878819116586591
9.18149239235924 3.81151601231627 5.61240838273729
3.42368133648981 1.19093077252809 8.74229227970333
2.76313977435382 7.25025638334008 10.1740003669448
1.54662428662421 1.02806551625529 3.11623405731751
2.39884298098992 0.914230689671581 0.732008568431911
6.31804952261557 3.12624633706962 11.8954650870732
9.34486164730188 4.45434736914178 9.41080929412715
==================================================
Total energy (eV)
--------------------------------------------------
-778.174991379510
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.479457375611313 1.31218550787028 -0.504014438773114
-0.609338721379480 -1.88282759898325 -1.46916444573687
-0.115031725980403 -0.215744397546882 -0.780661923336441
0.811511849581709 -1.69895281849798 -2.09420192628431
1.19610957633334 0.284119818799664 3.823045539136549E-002
0.906514088615515 -1.28525175611683 1.67446571365176
1.94343884735793 0.619066734937602 1.80510371113252
-2.77283413702075 -1.10743691466185 0.180752991052635
1.03531944922686 0.673091344660321 -0.861532195235212
1.51010864525322 5.127174383835715E-002 -0.591591811045831
-2.14300175796912 0.112233841022942 0.186375209123936
0.601313336918868 0.856695616827328 -0.530849485022535
0.877984594873187 -0.642716860654556 1.80863514127654
2.27577010386646 0.711879577148536 0.133281371845738
0.226331969454647 2.14245087386933 -0.911705663065936
0.535172395104042 -0.542980592093235 -2.561762753819494E-002
0.343755263568704 1.58855141007890 2.86431250217902
-0.954024499493042 0.224507127109473 0.488483157194304
0.654448423915831 -1.20518362518315 1.34149968920736
-0.805773045050971 0.950130907058802 -7.057005835555991E-002
-1.41810867161326 2.13138009670647 1.59700700675103
-1.22456589641941 -1.29002373997649 -0.869381652618709
3.69281914188684 -2.18539134416189 -2.70888716672924
-1.20436046227210 -1.63132215106502 -1.93724896415878
-1.11531567044439 2.14747908549024 -1.84120402982542
0.758588578688192 1.72055226068895 -1.40229608999604
-4.12535527206434 1.52710286151738 -2.25472703236060
-0.523100357181961 -0.874627472909043 -0.131995819348489
0.849371594869740 -1.38244600423726 0.895746857234715
-0.924241810571097 2.32609061402162 9.186932783402910E-002
-0.532167295516811 -0.403524441540148 -1.65314166942949
1.23466614370014 -0.826937994015401 0.528331975943602
2.41876879123536 0.712714232515785 1.64118454877480
0.478140540299638 0.325308473031822 -0.290961890438621
1.00356576494928 0.317596233561650 1.31282302197469
-5.766216896698179E-002 -4.624127770652769E-002 0.281247846522394
-1.01684227762155 1.30549816555660 0.203379616948718
-0.137044403255131 -0.612673512366543 0.135247534237248
-1.68462959521975 0.593677959866074 1.07988186296475
0.505582321557707 -0.191540579841780 1.10370045372894
-0.921822221223683 -0.507111287313395 0.571071303577441
0.543449454115525 1.04684000011865 -0.511309079962103
-1.46727676233887 -1.83832826602066 -0.633934490422873
0.914741479813235 0.990812974671759 -1.45343614381220
-1.41009781061614 1.11392025581047 1.43225971232928
0.160415537361649 0.390047212323179 -0.264165585340892
-1.10121243680431 8.376106542055232E-002 1.01201467913788
1.11677307476650 0.210907408161863 1.16503548411705
-7.094032893853679E-003 -2.17338495728253 0.469519555375020
0.279327161210432 -0.772394261042512 0.706328447049606
-1.688214708493400E-002 1.41508998375226 -1.39674493249520
1.09761269858446 1.69521461973348 0.575656187925404
1.34953345759167 -0.419162325599462 -0.202319356687418
0.789853586991945 -0.953682444103613 1.24352412593480
-1.47383248543437 0.440997685505178 1.30017588165361
-1.62815839146875 0.927846605112828 -0.644167916346677
0.372188102870074 1.28182389939833 -0.372192856319473
1.07228035744164 -2.07962351300009 0.933042699492611
0.299498666105194 -1.48581875716164 -0.607283823343354
-0.442018512014291 0.469406067464536 1.40553136890762
-1.390272411163903E-002 0.329903969105478 -0.854754886502240
-0.467754875222911 -1.10120216795823 0.136821819293353
-2.34061517575881 1.04606102497053 1.79272459783276
0.361067668206497 -3.127093432380765E-002 -7.523060755658552E-002
0.482904462640056 -0.237042382739809 -0.611926468427549
-9.849635206933002E-002 0.692978410736119 -0.639829132185856
-1.980745076260241E-002 -0.585582177407886 -0.525816297950569
-0.951095122791200 1.27692162880028 0.235726343741447
-0.329732732729899 -0.638087767016137 -6.624270354543809E-004
-0.331134972054865 -5.547457311912019E-002 -0.282978864243634
2.33518697292799 -0.191627672695112 -2.85281242180549
1.72785264288598 0.387527663707799 0.806681573585203
0.293021979141473 -1.33068537629193 1.95223303115335
-0.286604886311665 0.997007856974182 -0.230177159995649
-5.712552992306852E-002 -0.853534129456829 0.754638802413341
0.212811696530686 -2.60334426854859 1.934242898719520E-002
-2.81305854536931 0.158423035353299 -1.29199242309924
-0.506754365407674 0.776833653859483 0.826629878425401
2.60898059414794 -0.496386383985007 -0.738295343302552
-3.15645483805080 -0.449072311222376 -1.88698955046730
0.355532898419428 -0.101288721897126 0.866192461295412
0.336018436118412 1.21953206465342 1.47377506516277
-0.463210903778060 -0.453204147526963 0.934702491986115
7.730355711630416E-002 -2.80869259260905 -0.362765698675688
0.865629859939692 -0.361369295218549 -0.312987955463907
1.80731638067059 -0.616078631928427 2.56330368073083
0.651368290902566 -1.95993409828554 -0.945588249132752
-0.353089302443849 0.691339500004301 -0.271837575571203
-0.251378475631928 1.37666776315717 -0.325959120285631
-0.254402706124551 1.06039320962294 -0.480544881550159
-0.601165331465470 -0.584086228442410 -0.772752276788215
-0.172235406674156 0.206409529304849 -0.121698266961185
-1.15882088241445 0.431358216205405 0.887319961639878
6.151992504269187E-002 0.459639585726926 -0.117531569007848
-0.232127328882391 -0.872684881431590 6.524578740166397E-002
0.189566195156133 -0.812533890515957 -0.507614724703216
7.585110727603905E-002 0.558155890207020 -0.277703030374251
-0.141874890031400 0.497083126229460 0.479925995423040
-0.598923233193084 -0.281193034103301 -7.006110754777439E-003
0.354574365489759 -0.943325976528508 0.143567793336662
0.256850897986525 0.375349733245240 -0.311460391673919
-1.03218850203676 1.01290806465397 6.315780627555428E-002
-1.76190334598270 -0.469265833340489 -2.21632261606907
-0.178881265104067 0.289844939953238 -0.364167770192399
1.06814548762735 0.604723361806191 -0.527261686360679
1.91659396693292 -4.937834735883261E-002 0.700543500259158
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-13.7910381878687 -4.47965111987258 -9.46177084852754
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.80026157401241 2.01024709365876 -0.308072353328599
**************************************************
Configuration num. 250
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.107613278326496
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.95992468667053 -5.591908335566012E-002 -0.124297767079643
-2.111832481480368E-012 9.75703758779858 -6.643606279023023E-002
-9.518002655806903E-014 1.829675493831523E-013 13.9833183731665
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.59909486642115 1.79190574218921 13.7579857008790
3.24834568208878 0.898838000741762 5.18807106710990
1.58033243879706 4.18867903279655 1.60467449827627
3.88374185112960 3.23436477670713 3.44218869866723
0.602849476406853 1.22171179873132 6.72278472348236
3.84389083354701 1.11302396162820 11.8718042295765
1.26664371302691 3.66295125119053 8.65308943739018
3.72859715044518 3.48089250568840 10.3735259613118
1.43884487805626 6.70664030554961 -5.302625815112447E-002
4.22164578223891 5.68222768423001 5.00011201089521
0.629416337880424 8.91476554692461 1.93785801823107
3.19817384892987 8.06027702382763 3.43272855735424
1.66447436134265 6.06803484662204 6.65976800091049
3.69900185424943 5.85872051724427 11.9379171836879
0.593331921816505 8.53772388203668 8.37948702189901
3.25288009975568 9.58596801559985 9.36778584949947
6.22817490193520 1.15189732469620 -3.293970706205179E-002
8.31063301499550 1.20750609041544 4.69788930572952
6.13932545665473 3.86455120177548 1.43595312188287
8.86220157195936 3.01891912984039 2.19071165572284
5.90314641595244 1.85876986716491 6.72863659014847
8.89444611367235 0.860411805862996 12.2492622212674
6.17402832119326 4.34272958984988 8.57100196713015
7.58291606203661 3.41209066658205 11.1692943164066
6.02916971983776 6.43700519929168 13.7833466378963
9.01416231446428 6.01285671574635 5.14214497650012
5.66824707068924 8.66591219777292 1.72939046495947
8.17035456582565 8.17195893399902 3.33478110518491
6.57028453176517 6.76455144352393 6.59263252453859
8.62887918756636 6.08716261088548 12.3577093505288
6.13056428884739 9.01108073867292 8.70490962663379
8.41884386393780 8.37200958534013 10.3870750930986
0.696238781902734 0.712980400201643 2.32916982606298
3.31858021731125 1.71589390164202 3.70027767498231
1.52214941844167 3.34245416083319 0.305611243107181
3.79114302848672 4.11631175900047 4.74805639616187
5.21577745116622 3.15830159684845 2.57688683522043
3.00609645638730 3.99909047308734 2.22292683212151
2.12451490212513 1.31133656642509 6.14696112186222
9.66047322287176 1.82288192574532 5.46593343825126
0.161501592978457 9.55476074700023 7.10248141446006
4.46809863353104 2.03418275554838 10.6841786541988
0.544278529716087 2.42653043921642 7.90138044230611
3.42045977898740 4.17896759138006 11.8163655690682
4.75114858323279 4.37887049268713 9.49557015752128
2.41536037051919 2.97842664824321 9.58762566219415
2.51499138417024 1.73929901274885 12.3454114227326
5.209813556224378E-002 1.17713709841852 13.6115048923798
1.37640370285489 5.78916683801897 1.27653171221630
3.87101827078378 6.58320586142677 3.60007091138547
1.23908070494094 8.32161448298795 0.535481674373904
3.33828987996074 9.01225206521704 4.93725231083809
4.20598619174037 8.75987130236454 2.34476365246003
1.56472854122902 8.07567798264823 3.05788115193936
3.15738023012410 6.24403059654529 6.08056138260508
0.640649388938801 5.85740454393524 5.35132473359291
1.59629161709760 4.66942834026279 7.51552798016541
3.38610271409481 6.31195837367052 10.3908714414611
1.36562098252217 7.30455858401130 7.63674947309236
3.67723341982075 9.49463973189393 10.9442972496049
4.49620018228591 8.63074789219978 8.73150948450102
1.68781001953887 9.17567440295323 9.40626148141313
2.79828506177960 6.50611171578647 13.1256442336917
0.237456951087398 6.40922223139914 12.8374270025783
6.29378874051550 0.341092220480388 1.35373580512332
8.19661330045933 2.02812303279013 3.33043999847782
6.32365110573285 2.72030064096462 0.293299134638530
8.33627146906033 4.49821170468740 5.15809215056371
0.356518092612554 3.78896479144135 2.64300932004135
7.65327847766264 4.17272153914310 1.92349228375727
7.01069831307699 1.69995572172405 5.48718747246965
4.57266029031824 1.28933465795243 6.07935415133654
6.23040696635342 0.895309513701633 8.10962600875446
8.66556223228027 2.12899777759739 11.2969615030023
5.88052754787114 3.38029342924774 7.20078608975510
8.45467406446589 4.44430931559377 12.1128005789661
0.318115401992013 4.48850559697582 9.75422790963301
7.41473046110439 3.84976498872069 9.58508059959347
7.54177942646013 0.474609472459660 13.0489521760580
4.89313556247265 0.765851524446965 13.0305657342995
5.46120683695834 5.24760515794464 0.896053583732842
8.62650217067908 6.79706190243031 3.89961186124209
5.73071167027742 7.83406266565244 0.348389481386995
8.39389900265707 9.26728540802338 4.59319286598887
9.03707049990065 8.54017354683206 1.94242783328538
6.64668375469421 7.91776606332677 2.78047111780740
8.17933564816984 6.82970078381963 6.27877226302784
5.74850491119416 5.98901341749035 5.31458364546547
6.41168617590761 5.87864157884723 7.97864326695713
8.27973154736338 7.00334388343281 11.0353143631405
6.05967526155113 8.34895481449472 6.29197452022281
9.30613855925104 9.25389813787170 11.3466029489078
9.27421862345538 8.05839731506955 9.03089313924577
7.01271235334614 9.28138890195668 10.2196215564615
7.66607748626373 6.38295023054457 13.6892938546154
5.21863908719565 6.15981205873656 12.4751101158968
6.90822169965089 7.82829800964492 8.29569348937600
5.08022630850527 8.65785223978158 6.19921711329707
8.84752620875316 2.18661037671657 0.897944970637509
9.00208327428475 3.83093149737892 5.31922812486718
3.20731518073340 1.02746852719387 8.63537209664686
2.64753708657870 6.98163587868818 10.4610066326161
1.47463016572142 1.08167562114074 2.55488966215610
2.60709355355310 1.19698820381015 0.721145199332176
6.32745200487736 3.34821570781616 11.9593732990835
9.26778173714137 4.48954557665421 9.59681675811291
==================================================
Total energy (eV)
--------------------------------------------------
-776.499246730145
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.615822494774868 -0.164832776428654 -0.387489189178996
3.50121131309471 -0.812318527927852 -1.44818606069164
-1.36606478233457 2.21022542809196 1.63980698245472
-1.42734668026461 -0.140357105015986 -3.47614748038633
1.34515570197201 4.20839599719170 1.38016198100579
2.77414894389180 -1.89633571720812 -1.25289046051710
-2.47577202259861 -1.04298452479398 2.48434705583943
0.751012847232187 -1.01974328254049 0.320857612698355
-2.02289113403696 1.99515904928596 0.564346335509563
-1.38561319810384 1.18811500982726 -1.59232438937512
1.52738758765341 -2.51569833354617 -0.349399822670930
-0.435214303727012 0.712905452716147 1.32817622924799
-0.176320706446930 -1.35906609474438 -0.110328203359536
0.158480482630818 -1.70575484886211 0.425867969555440
1.47806018866780 0.435602807041405 -2.04361786284831
1.89890283294070 -0.446758290181838 -3.583547519315858E-002
1.06961052936572 -1.63183836148905 -2.37849969412900
0.241395574741638 -0.543567833679820 0.651344227552453
0.103659010915388 0.435783602644552 0.214887800637265
-1.50116219741293 -0.174147063830285 -0.963822082404402
2.18540305362047 -3.08005976677677 0.640040395210647
0.162320527523866 -1.04587700640171 1.18131566194625
-1.80261430948210 -0.102671526207336 -0.303681511751019
1.35354042645904 -0.684582258314028 1.49373290033352
1.20811047871602 -3.51083893451089 2.04443006264157
-1.01118825157430 -3.07747047837465 2.30851320302106
1.22727584894428 -9.681778423114556E-002 -0.467194320655170
-0.541756428328732 2.02698462574951 -1.42546917899599
-0.212993056759982 0.190519337211514 -1.59914397838957
0.137835605663835 -1.05654342048532 0.865814680330904
2.345564360157677E-002 3.04969341888311 0.473576324997216
-1.22560108068908 3.45454465180954 -1.88705573718009
-4.03836627430113 -0.618255416329129 -1.01961187026089
-0.412265582085787 -0.565054323808563 1.48486775809485
-0.773061777513005 -1.64705093389246 -2.87864449148735
0.803554162293439 0.824666511437643 1.21463516359582
1.60109935339072 -5.406311904000020E-002 0.538326248456907
0.992873450861419 -0.880043507909181 2.25080247869989
-2.51034855349103 0.345521394582096 1.28509613842142
-1.67763662634488 -0.685988943276533 -1.55999595961507
-8.508987887671475E-002 -2.13724138863561 1.81768017724918
0.411374601592933 1.37803636651385 0.182465338734386
-0.322955182964199 -1.89202546868754 -0.450514805393084
0.616938848329374 2.08149457697543 0.248142335784303
2.05010966304110 -8.830157349940650E-002 -1.43526131583834
-0.124377409844133 1.16892354944070 -0.775093883691376
-3.81630781367101 0.824798426854766 1.90597923637472
1.36029654382894 0.312955537905549 -1.60611728283783
-4.335814473951681E-002 -0.466637301601120 -0.329851672906847
-0.422225718564906 -0.439486679906607 1.25038328313370
0.229719925712380 -1.31613590581211 -1.08009558488279
-0.314018167779740 -0.525251441008595 -2.31996588734521
-1.66943883383986 0.468950730669299 0.243488017293729
1.57800663252312 0.602123819689347 0.446809135252786
0.396426511705078 8.740224062974208E-002 0.538878447581575
1.54106351435526 0.885654659225606 1.70556387377917
1.35142686442420 2.23019825512525 -2.11476599530428
-1.25879201412227 1.67830457523188 0.867991306418698
-0.513793829739294 0.204915400514139 7.609780361352426E-002
-0.726986017506400 -0.232887473458489 0.464049325343118
0.442396365148022 0.376143232485734 -9.032175893423793E-004
-0.854079090136327 -1.00908694359647 -0.590682871813334
0.518539500570812 0.198795622081274 -0.573424239181405
4.360312967422512E-002 0.167681692762972 0.569622889794449
-0.729289349723973 0.147447121445108 0.884135149857896
0.870707830716744 0.159858533874996 -0.948538355423161
-0.336974225998072 -0.106994470170828 -0.873765138390457
-9.113698503379550E-002 1.00549537381941 -0.192844413712501
-0.586271073108125 -0.457952524546773 4.914440335210765E-003
1.21114875258944 -0.315476666788090 0.699920466493172
-1.06510969780689 -4.838200029190248E-002 1.72277571712199
-1.10036937025967 -2.014931112813022E-002 -0.837149723307853
5.251073119268496E-002 -1.08765349300316 -0.651884128538426
-0.968041080115355 0.808278043893814 -0.954670170668697
0.446668371175353 1.86748316978292 2.01516128812859
-0.129414812837883 1.97672224195144 -0.905887711508237
-1.15703787121065 -0.342281350600804 -0.453278449513047
-0.649664375035312 0.454847150729620 -0.772267869662630
-1.92140295801911 1.39382045897661 1.32859425275828
1.15785396883988 0.543357065906833 1.61911104578870
0.876557280414873 0.375831460360199 -0.755979466571978
0.189967382509889 0.107226905211724 -3.21248073712196
-1.54805339310471 2.64794550058326 1.02389755849637
-0.277808681752187 1.34857506221317 -1.76322573356472
-1.41664753391182 -0.587693466085159 1.41215040682758
0.461891287667375 0.704819661390037 0.849092807247655
-0.370577732701371 0.133441724274494 1.29129928385881
0.961777474042454 -0.190919000066226 1.56862788169438
-0.413830894537994 -1.30813861099850 0.143244147362938
-1.11591456972656 -4.83880211624159 2.47330422065048
-1.75878053138710 3.912044419030301E-002 0.452795923815367
1.51966007719607 2.24840746583375 1.50411001139223
-1.52449702448416 -0.219789941168134 0.369075574042513
-0.460281887679679 -1.46366060580239 -2.16980467118951
0.344377082385294 -0.157358950699999 -1.64010092723379
-0.883896446291434 -0.540440696031427 -2.85162858423206
0.126750214556059 0.553610208973601 0.398372490283860
1.76497738939424 -1.09884530237388 -8.841976883619471E-002
0.298776457930325 0.754024720835600 1.00768760813585
0.570848544341468 -0.961888262434694 0.184997913785801
0.273666017273232 0.348359546318906 -0.171027806313781
0.664103618164439 -0.444528333403698 -0.491468379373572
4.89272066099079 2.38539268761652 1.48370430154755
-0.712583455827607 -0.273128540970959 -0.196123245512214
6.309151537605480E-002 -0.390912661595861 -0.744706294577249
1.91047483596528 -0.235050546240084 -0.445840397651687
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-23.4095606084981 -12.8030373830603 -25.3724426921846
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.1903736836203 0.443264366814624 -0.327569205295625
**************************************************
Configuration num. 251
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.107613278326496
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.94567309039240 -4.756223474996019E-002 -0.103083474894037
-2.117850167249789E-012 9.77517501103830 -8.154613857502739E-002
-9.516906432385288E-014 1.864906772241386E-013 13.9866993971633
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.61373949247081 1.83519861560255 13.8816458235340
3.28734206355903 0.927277475420660 5.15589246138156
1.57345767492953 4.25846298392967 1.66903293969315
3.90018412529004 3.28619419482793 3.44751146572563
0.634113994262653 1.31152866731579 6.73645808184360
3.89198213927876 1.12737513746409 11.8796355029621
1.12278575667189 3.65616262515350 8.67061288571731
3.71588505282112 3.49115293774871 10.3171784348900
1.38970394887776 6.75132178635020 13.9121872792470
4.18580734510818 5.70087628599715 5.03195594293109
0.610303221587049 8.78099798707527 1.85148588272423
3.22384649699014 8.15201302782848 3.52578631103188
1.65795072498365 6.09162930772835 6.69379160323278
3.80329952174908 5.86241051005063 11.9572208736513
0.650118447762543 8.60903406396968 8.34676393468323
3.26652368709690 9.59725011661109 9.33335890660086
6.23962045308815 1.16480909283275 -6.348039305454441E-002
8.23031877460223 1.19111628865319 4.86881289386786
6.14007211472784 3.88878144562330 1.44687649525967
8.80888930575172 3.11241667916305 2.12371078699247
5.85190088847412 1.79755634108247 6.81841792202022
8.94515545079360 0.850079149153775 12.4428036487075
6.16742643051844 4.37490123535580 8.53402771377866
7.64294664494555 3.35509831194264 11.1595116480939
6.07251258126053 6.39974798177589 13.8662329506259
8.95828148694987 6.04801361368250 5.21433366912536
5.63740715970633 8.69473867585024 1.72713461740739
8.05702163312364 8.20603645901339 3.36094149301032
6.48616938828188 6.78339091704922 6.65412492092314
8.65163808276443 6.05701308144181 12.3640212345823
6.11145373607614 9.18137519132734 8.68458117219686
8.42773970214087 8.47506640734644 10.3911740246947
0.782175198467015 0.711919244987918 2.24909866508647
3.38949057734933 1.71172793983906 3.69888680395830
1.69445736789531 3.45411025740195 0.235699471985801
3.84456451791175 4.08724632775987 4.88194197728761
5.31294427032129 3.19103410382616 2.67110606011133
3.00369223518203 3.87125302636915 2.27602604390725
2.13468187415929 1.33154659531251 6.15193268278695
9.58672280533744 1.73381094934515 5.46507392595921
0.155407099556749 9.53521905635424 7.21628351986649
4.41345342698686 2.08447015650998 10.6824788332719
0.514598067164819 2.36679193867928 7.95108223443649
3.53436055102985 4.22790864223910 11.8012640879219
4.82466774037657 4.33833859527337 9.52699787768807
2.41976008593862 3.13696900446765 9.40792874031744
2.48223400516248 1.75036245530067 12.4418493086194
0.169890389457632 1.15849406375007 13.5875752195164
1.46171834991635 5.80402302578415 1.30850549489733
3.76612073035892 6.54879331533385 3.72057817907084
1.29986283797792 8.25593770636574 0.480066073470681
3.37411035039718 9.08469406135123 4.81933196531746
4.20519048732333 8.85382138866295 2.38286911472787
1.63069680054982 8.16707994004440 2.97280318601243
3.17118392007315 6.23809138364705 6.16099421378695
0.651334357272683 5.94299773902631 5.48492081369100
1.73047880280374 4.63567005979476 7.41847350704016
3.34221390382921 6.34288446642899 10.4108401282027
1.48496066484264 7.37366141384818 7.59204065852981
3.60346559321560 9.56890605877772 11.0068647059702
4.52137368473937 8.77373922448627 8.75736052549272
1.65547292630850 9.22421025702328 9.44449934307528
2.76898687759253 6.52719373107440 13.0564879304083
0.217120287998103 6.53526779267653 12.9118911239585
6.17298552258206 0.412434399084505 1.42167003968911
8.32342172888956 1.99416903131024 3.33106537857359
6.29506781395121 2.75596429441940 0.279972954123843
8.31798626894799 4.56968910369298 5.08544893637608
0.372778751612771 3.77115352599019 2.67226304849921
7.73884114920585 4.29728092931864 1.88969686951790
6.96210871693424 1.62780263050875 5.63542078995223
4.55976023218330 1.36026903510631 6.07789509015043
6.16157330610657 0.871605379064792 8.16798027176027
8.74367105711462 2.12549845977846 11.3695706351168
5.91993577527917 3.40057894255049 7.27913970998314
8.31018853978651 4.49244624951703 12.1113896511204
0.195598343356603 4.42249650780988 9.68887090181616
7.42082470328360 4.00975909145631 9.57070571257180
7.60892897706712 0.510829226332123 13.1869367801906
4.90518949891017 0.867398452500743 13.0520062773707
5.54482648511824 5.31095887949177 0.941262156183991
8.68986199402399 6.88096981489950 3.87531942459145
5.55114577702424 7.92041604354044 0.225616388076138
8.38557397366852 9.37379401009632 4.60574549792685
8.97929308271930 8.54373491611904 1.94577930723430
6.50682080117423 8.06467116678935 2.95830022223039
8.09985045709545 6.80154562713604 6.43859272224713
5.70027070963686 6.05763036858852 5.35096888089745
6.36407405585036 5.80987482473350 7.92176417577290
8.30149970619643 6.92653541706992 11.0356246826405
5.90439421063417 8.30002706406344 6.36793300494919
9.40745328036705 9.38913103753777 11.4660968342433
9.23863272770769 8.03823589630381 9.04459253168328
6.96299653484563 9.27988569622117 10.1338850683778
7.63839770275548 6.33304334807123 13.6082059952113
5.40611966631850 6.16311779980782 12.3332977222779
7.08237143035251 8.06806057843558 8.15498860935246
5.17581376698387 8.22849898433182 5.87384912401323
9.10313325004917 2.34177642478773 0.969301316008016
8.81755925933548 3.69641735747881 4.89825997850390
3.48781622015481 1.08774617563567 8.65827063345716
2.75026293640499 7.09236443339096 10.2679881492812
1.78482043896193 0.893701642278680 2.62198245645600
2.37861629459858 1.14543204262472 0.821173606683111
6.33733821132923 2.79784815571109 11.5326600385959
9.30837329839420 4.75488317288022 9.45203531836322
==================================================
Total energy (eV)
--------------------------------------------------
-776.888228221473
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.00448697918207 1.30190620815916 -2.89259433081009
2.05241397755088 0.298953301314617 -0.127290574911768
-0.382544465809241 -1.15814895904772 -0.653868116970090
-0.192320790807775 -1.04068964099064 -3.517715953115447E-002
-0.602751472110970 -0.913215845577402 1.20982111745971
-2.17208300015893 0.897723747173155 -6.639414774112062E-002
1.39147141792284 1.74277968104758 -2.36864102308762
0.191790379806573 0.910961388305120 0.874632628293082
2.97119295991156 -1.06379194554796 0.944188064177697
-1.32078911962377 -0.216374388856852 0.571379596892600
1.64509915470636 2.66411544034359 1.19261000906534
-0.775424350127419 -2.04374613830723 -2.77799690781699
1.88375328687631 -2.04689834674494 0.954375524579947
-0.891714064224692 0.110720699290686 -1.04242542539850
-0.282079839445179 -3.60217736860527 1.50011797621264
0.324614556577486 1.60007580659308 2.49838981878336
0.748545486887777 -1.23192836820409 0.590785436688858
0.753339990647706 0.584985199507915 -5.11812124516337
1.73214173768853 -0.283703207666228 0.745375453220794
1.13513896821808 -1.89894926551295 2.90860378686343
2.11440417838095 1.03765559048578 1.42443091396818
0.743660145382810 2.03345638213052 -2.37100738142075
-1.29489420792329 -1.32350183966974 2.98496087292392
0.580299995726419 -0.403939511228328 -1.08480219504925
-1.38726815866776 1.04970534004696 -2.70914431688597
5.613527850667661E-002 -0.914479791006897 0.891226916778537
0.158456549918408 0.615198533032194 -1.88876566938361
1.95028803637519 3.19866415277251 -0.419358421401511
0.667280971329479 -0.539149251280163 -1.20898889854886
-0.481456466699182 0.352338510651108 -0.230820425774576
1.07523941413812 -2.41144120501472 0.550271511091176
0.342151983488550 -0.386400222597496 1.63804752735263
2.90861643303468 -0.980620396033079 0.967986779873833
-0.333026340214452 3.600730694292838E-002 1.14367964250125
-1.51199144528255 -0.640592279164749 0.128851184488437
0.685585665088924 5.362730868363894E-002 -1.24603420730916
1.12985257160077 0.646799024262945 0.126911629263463
-0.331074401169822 0.760356687784611 0.713508085624932
-1.42996418643625 -0.173847104395658 0.222144586522415
1.35229325198680 0.545441857256484 1.18166790526415
-2.403912902005638E-002 4.34981072955718 -3.01781234427755
0.598967286016789 -3.743046895070206E-002 0.138321595355030
-0.879444159566151 -1.18334089543894 -0.385592409686803
0.129187346399783 0.674980619547856 -0.423202746265190
1.32679522762548 0.328937051608489 -1.60578904094197
1.19445081366493 -6.155200034729313E-002 1.46002580864968
-0.215375590119745 -0.355823781139148 0.777963466885202
0.681494760722631 0.540195393164630 0.627348156122234
-0.525798879129299 1.50717139261849 -1.16915941102120
-0.858372868616090 2.21718373497852 -1.12507828114605
-0.654689693216729 0.961823839083821 -9.793550631936479E-002
-0.206398520102412 0.534089192234861 0.949829338806709
-2.24742880036073 -0.581671363888267 0.811362363003691
1.76455666922186 -0.454277302555493 1.66741478810005
0.917170833297475 0.470650700624820 1.431454530763533E-002
-2.18194337731933 0.833313885396021 -1.03828393472864
-1.35366491523428 -0.549724728610065 1.53760107821205
0.488961710694345 5.134744505218062E-002 0.883462208126529
-1.34834197883062 1.78857771500274 1.82863783260890
-0.606389747110149 -1.73791621802427 -2.03443066181459
0.859402892836463 -1.52689411393067 -0.346411037314386
1.15180071250994 -0.274270749454354 -0.594012561169546
0.428289818004284 -8.005908344048700E-002 0.268184962163045
-2.44748316745767 -1.32001316241067 -1.24207068888141
-4.050516330400816E-002 0.157245390009876 -0.734977566783390
-0.333670962285885 0.528355480973697 0.451236614095076
2.734476837251139E-002 0.240699091913331 -0.318596619679151
0.680421704629986 -2.07341811912127 -0.200312318396537
-0.630304468221486 0.263428475832663 -0.354814307157924
-1.92651017647532 -0.248139539378401 -7.721033969181276E-002
-1.32445014230450 0.504019932479619 1.50489036992808
-1.75085309954775 -0.601607057318505 -0.880135451946688
0.337400141853216 2.17369304697449 -1.80274337624305
-0.475494189926010 -0.147505169608128 0.103585790133133
-2.989473486389577E-002 -2.09829222274252 -0.666035226871499
0.384538246158797 0.311500277023236 -0.415075664567729
1.76048711939513 -0.371926833095961 1.20114285133197
0.296061435289201 -0.632571280860487 0.597177100082101
-3.36503291581445 0.694012199638112 1.77098689062327
1.81229541001368 -0.115850792770661 1.53074586175410
-0.431817965758343 -0.561717831689230 0.438195928976758
0.416899649943726 -1.26031465725446 2.758490628432369E-002
0.587076923751568 -0.310429187749092 2.38324094538630
-0.987350646489202 -1.97236713131450 -2.17454995218823
-1.48398980722608 -0.674552891523932 1.19387066668165
0.409684421153060 -7.587199103577889E-002 -0.372084364181571
1.31885174504135 -0.367095728109277 -1.24953264334880
1.17416919843397 -0.250462462497083 0.969109773578742
-0.527572545134274 1.38412541284547 0.277708628258373
-0.463393468315527 1.02868052135245 0.117200946770707
4.40278408992086 0.631014769847058 3.50357842289017
-1.20580119015829 -2.35908683109219 -2.23817634429256
1.02135896527345 0.888179364236972 -0.433694728946382
1.00560504742637 -0.815031927258793 0.218007586838723
0.963337490182058 0.693695891839146 0.747873162606318
-1.25278655717926 -0.397477316009713 0.802771108455399
-0.928704624088335 0.959376339553002 0.453114066528877
-5.30370482173862 5.053447347375295E-002 -3.57840162466960
-0.341908783586454 -0.296531995498103 -0.810750018668016
-0.712207851604650 2.06933138975497 0.389035747654652
-0.785217377578468 -0.357416120034891 0.187484017154403
-5.334291261376934E-002 0.159090204816358 0.377770864728494
-3.14957809429756 -0.453928289368881 -1.15904932172952
1.15751478848131 -0.911610116791510 1.02672591364290
0.109058495029794 0.396093011936157 0.187809097596532
-2.54967453793518 0.948989602684355 -0.593161115026279
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-6.66680444462028 -12.0869684318887 -25.6898197722396
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.39324235042388 8.31676959901117 14.3290703983874
**************************************************
Configuration num. 252
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.107613278326496
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.93601263729636 -5.131841090129331E-002 -7.273779933405354E-002
-2.118585745031722E-012 9.79640198119377 -0.102779298540776
-9.549623533721599E-014 1.735234744432871E-013 13.9860375712019
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.76784177827992 1.91454265765527 13.8512752222954
3.34872875496345 0.964056401244609 5.17174134960155
1.59768332380028 4.31792005049294 1.69949609267644
3.94352664122179 3.24684306957860 3.48269139483477
0.658009370756180 1.28665677754754 6.78192310285920
3.88650663241870 1.13497635352222 11.8524727780704
1.07128824289988 3.66709491854188 8.58347289836094
3.71254944114788 3.57651617070776 10.2185979088928
1.43206962714022 6.80996139743976 13.8635279711537
4.15695268288807 5.73835662036846 5.05137362078680
0.689416685257919 8.94018116939089 1.99336444220729
3.17978819468042 8.14345803746370 3.55046592600223
1.74799073385552 6.05281879173319 6.74412815163518
3.81164816497772 5.86204842793825 11.9954587189594
0.621953729719346 8.59724492503230 8.35258687118804
3.33285886223393 9.70727874291016 9.39485528029401
6.25380206237329 1.08431242053537 1.459539996566861E-002
8.24352737478699 1.29146095399721 4.71033956414980
6.21069149818548 3.86925392310833 1.46717336915235
8.81974075586957 3.15404813412711 2.15721891493220
5.86264762603228 1.79260156584514 6.84783931597918
9.07323953907317 0.921006763298270 12.4356546509524
6.14320171359754 4.36270351087524 8.59404244321057
7.64311072754408 3.29443764753867 11.0627605600957
6.11077708473488 6.45544339853280 13.7978394809625
8.92533363393461 6.04976482446862 5.24420967147107
5.58439940539939 8.73209973788727 1.74707513245439
8.10297135506967 8.26744117997266 3.39737695454363
6.47460042787029 6.81077673233407 6.66629273760172
8.59183021413020 5.99448207187597 12.3600429841693
6.16362698143402 9.10321872847574 8.63800092934970
8.41303510593269 8.50700496309729 10.5177136509063
0.905876633276445 0.678337145429502 2.37352193233673
3.22994891446398 1.78208766289593 3.82852231303375
1.47453737299072 3.43676836299933 0.310144957959110
4.00749697002378 4.11887097671593 4.93027630564333
5.46112524124429 3.29882547112583 2.82716773326017
2.98220691716633 3.77198997737340 2.35330762939583
2.11821925983091 1.36714299434783 6.15199298544117
9.57690716801884 1.60046177631806 5.56946628469731
0.172311790502577 9.70095487632391 7.23672553153359
4.41516580049862 2.10006607191424 10.5659042494934
0.413239960486010 2.35911985539473 7.98988252965279
3.63224788902418 4.31976975031247 11.6916266609353
4.80420563215919 4.40964835051252 9.46116911938877
2.40725722328412 3.31052814459026 9.33553014103343
2.48421585390375 1.69135941115864 12.4553038830503
0.293930718922739 1.17414812784941 13.5559923380887
1.53262172168849 5.87552217925669 1.25067489343862
3.68694279057747 6.62466174851316 3.66911596815844
1.18182929968543 8.37810334133296 0.502973806496317
3.42544430776116 9.12406595550406 4.86172128516441
4.07113631185965 8.89418973055549 2.41445478295528
1.62627790018489 8.17768326733978 3.12547129007627
3.17309579797755 6.40014312631445 6.18193947922941
0.570119985558011 6.08861713450968 5.70624212685391
1.64648891612038 4.69747101376720 7.44031999623919
3.44423751873811 6.64038576510316 10.6313683602452
1.34076862118545 7.41141571401076 7.56513405993200
3.61809699153449 9.54282337150858 11.0078664377830
4.54379768747211 8.74269821721715 8.73385143234006
1.75694969799192 9.20144353527330 9.27857782394333
2.79940592925906 6.51560080590410 13.0205565946809
0.100737535106185 6.51863527363272 13.0096376343611
6.08857272804090 0.540572421077519 1.50719697602783
8.43988792170339 1.96578068461125 3.30555460183507
6.27150138605592 2.77280118481075 0.258742717573708
8.37777158677214 4.51436209559261 5.13924435607744
0.383272064130559 3.77937094686034 2.63307204819566
7.69464466921009 4.22321175114188 2.03109809727571
6.95179368292346 1.71962468184493 5.64390687051768
4.55904467690178 1.47403547785690 6.09328007593979
6.18640726477434 0.895098397148343 8.14130559984442
8.67727944182403 2.05327407362827 11.3416237563769
6.11321820702327 3.32698142532269 7.36857493346222
8.24588383275405 4.42701731943685 12.1328488498987
6.761386867608565E-002 4.35110009962755 9.71566861282925
7.39245575459855 4.08918891463053 9.64131971489837
7.70208465502876 0.575809282863687 13.4569106240825
4.89936728717621 0.994000114980353 13.0852520506361
5.67587196629343 5.36850552740956 0.884308830106052
8.75105000708758 6.83992769467841 3.79028486363498
5.36552123131324 7.87602494231984 0.337879999666050
8.26937173894493 9.43229332206635 4.50346108171196
8.92582813341044 8.55621650102308 2.02774365192330
6.42325823307371 8.05335623517396 3.09814359696075
8.11589011190375 6.72103747754861 6.48003589144316
5.74143816727365 6.05863717250763 5.44565216544144
6.21161690508684 5.88625343440454 7.99317506274022
8.16172151160479 6.97236139540461 11.1014900424776
5.74867262856867 8.42750731287015 6.47476935514006
9.42946791269679 9.31863085994084 11.4480039276601
9.18484238417787 8.16481881361495 9.13429419913123
6.87021328101997 9.15076996356229 10.1331511341910
7.69692123704679 6.37488574445194 13.6783917336322
5.39144423586761 6.14546091669965 12.3957123231511
7.19855624066815 8.26046566938906 8.14396989414140
4.90733792533052 8.38808684182974 6.01807933407285
8.79741873188388 2.63574996564103 0.811218971748953
9.10651608608097 4.08792568971558 4.59918134706328
3.12901463968463 1.14086178884323 8.63984747325992
2.96015240704644 7.37540040389884 10.8975769112335
1.68304197435681 1.03505047629721 2.73616280334051
2.73392150843931 1.14430199212724 0.934973222101604
6.42752333684160 2.62826147365663 11.5319008778028
9.15870918490076 4.52881766967723 9.27150831092521
==================================================
Total energy (eV)
--------------------------------------------------
-776.893608814102
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.106713556408407 -1.99722995670053 2.07842986497903
-0.442056333552824 -1.47594251642348 2.99451331212714
1.386678673153942E-002 -0.544858376430884 -1.25257903413568
1.35041631498895 1.770908816641259E-002 0.827849475458071
-0.681710965916205 0.977774287994337 8.001719218509198E-002
0.453570188820528 1.30239291119866 1.876416061815861E-002
-0.608704834129737 1.78617892907073 0.525576133951222
0.245067208617730 -1.16601489047086 1.71178336921940
-0.375929507341011 0.999397334827124 1.48070180980110
1.03594678244654 1.49458717203197 -0.522850120576539
-1.46200631814988 -2.85616660445507 -0.774913569927532
0.156047903921440 1.06990819219213 -0.886008948077736
-1.91805689364854 3.93658387132261 0.790543731877873
1.74619804275778 1.19988756459872 -0.919494413073451
-1.42896270601894 -0.483090803486915 -0.378458415586330
-0.386311967434374 -1.13134270927089 -1.73494065206595
0.547468215486365 2.80792597986958 -0.817859382158475
-0.577862572347500 -1.08951643541744 2.70945073337756
-0.492155880850479 1.30979973668440 -0.621637185946960
1.66763312523072 -3.04632478892549 0.873926966803879
3.92896163729769 0.855699811731517 0.396999929874227
-2.32469447838752 -1.75098916250104 4.904002146081804E-003
0.342911789225863 1.10862594473053 -0.547868254233789
0.262032154104853 0.555354043194492 1.65307810988639
-1.12826829246646 0.988185221348118 0.265028416232178
0.652553190414416 0.337532833187227 -0.608698082772414
-0.630187401528026 0.375936971823972 1.77575232044153
-1.36739949024749 -0.290201404396919 -0.719739502312442
6.659569650681334E-002 1.14029215762716 0.600500124130766
-0.429714039921858 1.26096200849688 3.636156003214847E-002
-1.16357923557595 1.86575184290720 -0.459395151086139
-1.87466273034105 -1.81952520220359 -1.18471971261187
-2.35047480210669 0.984340708239855 -0.842492365760176
0.889436199198071 1.15099333853384 -1.52623576528733
0.148264636590293 0.451929396762071 -0.270558696970800
-0.568345801666634 -0.212601107539361 -1.71127443820581
-1.23952895725306 -5.452885607475174E-002 -2.262029694359033E-003
-1.02913686686793 1.65552689530694 -0.697909572086618
0.438769787527613 -0.299546294105205 -0.239734388384010
-0.628020178036137 1.08096579981678 -1.33394251287266
-0.144858987122525 -1.88459205730262 0.844239187368504
-1.03274801322113 -0.162198722393061 1.26688784771737
-2.163464207576615E-002 -0.405510598490309 -0.436811813972687
-0.916046875115938 -1.88698646501597 -0.288186358795323
0.316471502676996 0.481296134699316 -0.865187519706232
1.46130845418678 -0.482356033158503 1.69491845505491
0.929340663272149 0.464370667260279 -1.71754956291543
1.40906733516415 0.942018430137418 0.693090772897603
7.255554797106870E-003 -0.405684360417686 8.594825910279692E-002
0.829613647373585 -1.87831152607238 1.73190061365618
0.473604769014890 -1.13965961205899 -0.124610506533468
-0.152619529644817 0.331863440123798 0.301798642631509
0.614583326626655 -1.047044100157970E-002 -0.987477249379733
-0.703553104464072 -8.805171990752231E-002 6.193602374876976E-002
2.21943216494882 -0.605697692985120 -0.857903247354583
-1.62888983852857 -0.302274480175832 -2.81128771818661
-0.364304153458097 -3.14214846476264 1.90780323499581
1.34214460360523 -2.03451195827380 -1.66670071826927
0.264183231809961 -0.983786490480529 0.724768960392792
-0.218804530180379 -0.377397762417951 -0.225177893599257
-0.401653081413343 0.679116930135896 0.708041864039032
1.49835407804465 0.306138081411883 1.32316320688088
-1.70718901004490 0.887883340648764 2.16826570607603
0.745861196380857 -0.880003007161295 -0.787666395915764
-0.894768737601616 -3.07227210923346 1.12016138655111
-9.622530756025761E-002 1.89265270468744 -2.20600530157982
-3.412936244893770E-002 -0.329632555787166 0.376088016680378
1.25915578405243 -0.510152660764151 -0.914146619335352
-0.728984293805172 0.619321180500493 0.646255098812651
-1.30549672690766 1.93271487358700 0.456842197665497
1.30490345213950 -0.568967007563814 -1.35223966397487
-2.19083593611039 -0.549770905051897 -0.979842218282789
0.238654129442033 -1.33733645150973 0.776778238323271
0.815526365735280 -0.252462645940643 -0.442021037048476
-0.687505889590564 3.989630353382782E-002 0.203995591764917
0.166005395303925 3.490427969870431E-002 -0.855306885659721
1.96766943724512 -0.356479825280818 -0.546664032843422
0.116618872234796 -0.574260075557733 -0.362561982713917
0.517662997756873 0.399343684654332 -1.66417002756463
1.01432755956241 -0.731086736496007 0.131282197951536
-0.584878767122678 -3.12470556272572 2.07989554616689
-0.136321597607809 -0.760544533301997 1.95900778629251
1.74697147303401 0.154346937574257 0.881252544139731
-0.300301983134604 0.226296306841549 -0.306463758953058
2.48754789036173 1.06769380972666 -0.643768317343668
1.11466755550192 1.20947457535716 -2.27469213499187
-1.07226811527724 0.896520472377595 -0.194945566552717
-1.80107166023243 -0.757524483988069 -1.29961488786094
0.132480816633873 0.304488963501075 0.120400771780973
0.195354823298543 -0.175858923147979 0.762821867610201
2.27899609863761 -2.07757296187683 0.875837827328809
-0.594284734823404 1.90320027467314 1.39735823041678
1.55845586810471 0.368596557188808 -1.10513748536086
1.65210695914199 -6.109430476598039E-002 1.33633177238263
1.877057208453931E-002 0.782470988476482 1.032804775997320E-002
-0.906530048759115 -0.277786502067483 -0.637890550164286
0.429638945531566 -0.906624391852327 -0.847019702076857
-1.04062334384404 8.191844782473444E-002 -0.515845173239508
0.515922780723237 -0.654637858071517 -0.178785562923328
-0.851019681314993 -0.163307705262476 0.689787761499353
0.621783117757919 -0.478955105979613 0.568746016532741
-1.67269296291200 2.81768663174723 0.348372149590408
2.13117460849311 0.902682870600553 0.952461253229091
-1.25767962022013 1.11519853999472 -1.42174517235210
-0.250530592967729 0.574884159346175 -0.157156673471383
-1.45120084803821 0.482680460314308 -0.310092556571501
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-18.4772741595413 -15.1417185724100 -6.29029256374582
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.1413944346689 8.06691966467764 3.65085872977277
**************************************************
Configuration num. 253
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.107613278326496
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.92910332374345 -4.793748990000902E-002 -5.088029155537441E-002
-2.127781431614883E-012 9.81269675163408 -0.114076719592070
-9.554321659091264E-014 1.700496596002248E-013 13.9912672133990
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.85220760531317 1.86007725120825 13.8881605993840
3.31457507289477 0.916014685606651 5.27001389564976
1.57682255548324 4.24986539501587 1.60420210182174
4.00591026985886 3.26616144728502 3.47660976499222
0.633840576967707 1.31305270404204 6.83032118021095
4.06341629346924 1.10628567908766 11.9306118356694
1.09254019109907 3.73654592685925 8.59483208837111
3.72841908292454 3.55690502552513 10.2368173963455
1.45061517943327 6.90167093146204 -5.037906095039987E-002
4.22874935360362 5.81877989540950 5.10943116468194
0.672096895767370 8.99355585110279 2.05711736530452
3.14170615399573 8.15282333842624 3.54101007803704
1.71972430563187 6.14502656373070 6.75534986372422
3.75486634495880 5.92346519538518 12.0160075537088
0.534486402221216 8.56587377044854 8.34733929449925
3.37863272266355 9.63131523498747 9.32114449964485
6.39958874925771 1.24361719699576 7.296424904936540E-002
8.24641870637082 1.23778144267226 4.74588000913333
6.26727676861991 3.89102096661040 1.45787368124183
8.89805919113448 3.06012124302871 2.15783482012844
5.97541351708461 1.81750636168650 6.81961409953630
9.01791183263237 0.896422156143165 12.4885426280321
6.18314159874985 4.49539490136080 8.69141295955198
7.64986105893745 3.35882313473309 11.1354612215185
6.03934310290532 6.53837273753423 13.8138530642598
8.90119094833960 6.06572445199880 5.28055665314112
5.52241473953529 8.82473969763502 1.80387540594125
8.08685910801650 8.22392594168078 3.32898042581740
6.43985324904276 6.81701751248330 6.65397275814244
8.57951501523216 6.03610392793871 12.4258250156314
6.17056866516233 9.10545494985363 8.64132254459981
8.32759073102340 8.43776906389218 10.5573623662480
0.942239212933428 0.827910646139308 2.35980650756412
3.30004627955002 1.78726669959079 3.82421243328593
1.34833117828615 3.35540883775769 0.283450294805025
3.96353260170304 4.25834934666591 4.81677627519505
5.47884547808259 3.40808903428043 2.84943712166024
2.97220502365921 3.71738604463849 2.31949782831749
2.04297777631375 1.32754051187220 6.19407242219066
9.53094578344301 1.65159343298451 5.63455778542420
0.122490139422088 9.56792408069624 7.11539190517304
4.47347110160347 2.13547153487356 10.6678314282062
0.351265360552520 2.34977077946010 8.03109542975117
3.50380320150644 4.26853911511337 11.6586569345397
4.68432119063428 4.50770773832345 9.34691501417671
2.40604804142473 3.20515643758067 9.41622099526416
2.66433036678361 1.77289154116976 12.4377513436910
0.325580181912179 1.28139712853689 13.4278245826823
1.67668987869743 5.79895945236219 1.10812319865399
3.65861683783623 6.60028817058633 3.81386755979217
1.13241921644855 8.34429664650971 0.540055590499365
3.46398444669176 9.21090963014544 4.82918738907576
4.02602036221746 8.84337129947023 2.44286895754315
1.50857989475650 8.17607878696192 3.28029317270552
3.28773018583306 6.44385168869915 6.25470256288143
0.525606220431203 6.12958943152202 5.58284815316395
1.65926492007761 4.62555029676417 7.39777912830255
3.41903397343065 6.74419995425440 10.5682790362921
1.23487605133597 7.32418774269175 7.68478854798765
3.65491404848886 9.50783274614971 10.9849111517577
4.53689702228301 8.75858237501837 8.70998146287788
1.83679951014499 9.14239586880641 9.19500159473338
2.78735995216353 6.52946793179027 13.1032534517917
0.109609668338213 6.48420391422283 13.0700791384217
6.00410698210889 0.426660113575311 1.50834095369391
8.28370306701601 1.93826026064458 3.19458192356214
6.25159766610231 2.80602966204473 0.306044934820384
8.44763031246065 4.48924704163062 5.09105967063034
0.373047139419608 3.95950297897033 2.67751731266015
7.70765088846945 4.19807038050424 2.12099302336415
6.99273977230926 1.82375285342879 5.58062295269752
4.63899721656310 1.42219771756819 6.01646528868032
6.17385266820696 0.775117374436158 8.04954744534544
8.56419589459835 1.96908473565852 11.2944074415612
6.10459560365517 3.22005456651835 7.51387046382891
8.29315144831354 4.46839292295637 12.0373269251459
0.142185550949588 4.38723761877063 9.65975147041816
7.39247184282152 4.06261476622789 9.69512708113990
7.73438381195011 0.681943594518402 13.4310216057477
4.99892420496242 1.03132217816105 13.2248982031485
5.71735244264188 5.24441834046668 0.828381231069850
8.65991889125084 6.79874589437796 3.89121106315253
5.43018690711721 7.91273972382734 0.425206642191177
8.19069485444884 9.42478237204984 4.37169626558848
9.04751746412021 8.69535067724131 2.04498674018884
6.55481366842968 8.14270934559024 2.87735003405872
8.06726710233518 6.79440764008299 6.49212386043369
5.80108397789409 6.03866016583131 5.35918509863121
6.23821217081419 5.93330315273819 7.97516477117413
8.19449695960833 6.89001260212808 11.1298907426895
5.86925922219151 8.29476348947233 6.54677354553999
9.26551602645269 9.28644896698691 11.5760519685369
9.16430680057403 8.17387653957271 9.14227846037527
6.88982236682772 9.06153329720380 10.2048446342333
7.66142729155660 6.56353426905046 13.7160853773437
5.26166411988085 6.05712735936190 12.5595791139030
7.13717477387300 8.00038534958343 8.21463952043406
4.97692753839613 8.38312155864502 6.00791622500594
9.13885839788193 2.32703635467367 0.912729247944763
9.21413931487883 3.86196788310069 5.08051544573468
3.58513183975364 1.06650032506707 8.79969333658890
3.42298073288134 7.75417459606263 10.7882691726756
1.56146177828933 1.07953911447077 3.08893770855279
2.64416296664858 1.11378622592441 0.778764231342148
6.22241781377761 3.09658663088141 11.6313806875761
9.13678070783313 4.22183051311613 9.48297198971338
==================================================
Total energy (eV)
--------------------------------------------------
-777.798252319397
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.80773377890782 3.293868103016921E-002 -3.25993129029260
0.771454651999683 3.48447408302397 -3.264282176088845E-002
1.15903396023723 0.517166916191565 1.13436825711653
-1.15903452078099 0.542887972063822 0.189481857768118
-3.18845002206645 -1.91762453271751 1.35946741334111
-1.48707575278927 0.634279876789780 -1.67418873230701
1.43485981849154 -2.67515503984669 7.896677693027765E-002
0.467018918573744 -1.05140663582144 0.616039046557789
-1.26654858076486 -2.40426749163676 -0.963816171872782
-0.336336774464951 -1.05893693180149 -1.14943465109633
2.03922852386692 -0.141094025937157 -0.709293306115613
-0.881828818337263 -1.04213861375075 1.83747687256879
-0.735892242779064 -0.936921957327247 -1.15315786355497
-0.854094946256468 -1.30841970812170 -3.23979269258999
1.10091205392614 1.65359142083226 -1.714285732789420E-002
-1.71937415531574 0.337844243507076 1.48717235969861
-2.65986080879709 -1.62377711882861 1.32290201316924
-0.357949319824067 0.617394237673567 -1.86895461239282
-0.236319849616143 1.60869416074851 2.68101640007422
8.646950621072232E-002 0.578469109826880 1.49643887982016
0.232734902183070 -0.714412499136778 -0.106290321679622
-0.194626158879900 -0.264360000219237 -2.36961128273984
-1.84842738722635 -2.48095156958617 -2.13285273344556
-2.01083268454560 -2.41212790257661 1.46334462732742
0.815882361639517 -1.14112129449901 3.51603368003459
-0.901333891711389 -1.60184530400872 0.209588509982700
-0.281500443426735 -2.74957255739178 -0.245531397138984
1.25892174255108 -0.361283173683600 -0.724673842598201
2.19289656243795 -1.71769849457418 -0.379303771575831
0.561657505816271 0.416938938179130 1.50855087493391
0.296601933628761 -0.769810804581100 -0.275723975403212
1.32344644233288 -1.60897843888767 -0.602934697142525
5.647776177982150E-002 -1.22389655692868 0.189187025966787
0.387664782537653 -0.280773469929902 1.24300542473830
0.770843010608311 -4.585272695516318E-002 -0.351186772874225
-0.290154287167164 -1.33194466072362 -0.464829935322563
-0.237886549610081 -0.546925205322407 -0.727402343215366
-0.945378413682126 1.15652413958719 -0.880361596359032
2.82528377984104 -0.269789235033499 -1.06291971948203
-0.512708944506608 0.536908419028452 -1.71828685908211
0.759833600928081 1.31087697718917 0.462737516903680
0.244605961194527 -0.447510228759658 0.490357177496726
0.770004594950283 0.874681420683844 0.355417382889662
-0.170739338563940 3.00223087578604 1.26634828207546
1.15932995410777 -0.184648042295843 -9.626455036260005E-002
-0.462555096664589 6.807063126185670E-002 -0.249654751202775
-0.554263822333309 -5.988249284939647E-002 1.07160912920144
1.83337653518058 -1.605456735977483E-002 0.860936617606196
-0.444186341926409 -0.689316292366472 1.76381958447543
-0.357428222379042 2.08726704816254 -1.14773769097161
0.515799184633419 1.85749259203615 1.71217671477692
-0.488302450561995 -3.31247123504376 -0.348255937072233
0.747102493657948 0.522390289878036 -1.74921312701210
0.552894921493955 0.732692429955297 -0.956892771949892
-1.67409427577387 -0.290984538484711 1.58611527812638
3.40221421940714 9.411520509574862E-002 0.915692942127206
0.239126812098948 1.43440603784829 -0.879890141210726
0.519355423786543 0.873441755676572 1.74351930598727
0.590915694861554 -1.60829740762675 1.751409474370701E-002
0.592093431246222 1.17188241869435 0.571775007338421
2.30014149908412 -1.70793952651057 -0.426729606725317
-0.626917089123661 0.310223459551923 -4.518572687949220E-002
-0.699901460445040 1.40465039984656 0.604494407201697
0.735293494745194 -0.469811723721209 -0.495884446152182
1.38686863227810 3.06862072227424 -1.61596063835864
0.660917653508861 -0.668814587845605 2.08580984547265
0.841292609709934 -0.114530410673421 -0.366884035492903
0.566786223376831 -0.151475320275431 0.437246853043672
-1.08954102124577 -0.714146356596544 -0.529493503027791
1.25343356869469 -0.249755151000508 -1.03879438914120
0.936468921279009 -0.802990824624352 -0.661657496579060
-0.868529699211960 -2.515596416481921E-002 0.625537193255287
1.04729473852635 -0.837475355913143 0.709668309953898
-0.135709730246712 0.822444460564409 -6.432693145093504E-002
9.722955883572986E-003 3.48083812979053 1.88420515616845
1.51001106947125 2.16621577031856 1.88475499070856
0.200589803148816 1.24738233835829 1.05500573229055
0.287787995637755 0.325758941806921 -1.36903734402506
-0.669675255696837 -0.213363708993003 0.574066813507759
0.863751675434050 -1.09648385711435 -0.903554720406663
-0.595026328775998 1.12286341820204 0.173924085463083
-1.02657024738569 1.88250166179464 -1.55011832325780
0.188420895930886 0.136641005135795 0.369745327001296
0.131520003169122 1.31156086271663 1.43092789271367
-1.74560829354187 -0.882435590579512 0.648978087321217
-1.10545196891922 -0.309054405109649 -0.570056336201521
0.223079350588881 -2.395422812398470E-002 -0.712062394298229
-0.110543246079323 0.125864771253686 0.302221198355783
-0.177875042979263 -0.740870133266849 1.02466684539517
-0.386394144868032 1.03520173830245 -0.740093894839906
-3.39851671486999 2.00397330987258 -1.94931540249934
-0.386649102043892 0.442334606178987 0.144994705076928
-0.290186375943272 0.316142144191693 1.12628997382843
-1.25186789557311 1.08254699104497 -0.491840276815902
-0.362908133050284 -0.191866004298219 -1.09539785597157
-0.472686510929237 2.018926903100678E-002 -2.81531332956977
-0.549097616449905 0.994297951178302 0.281218169804402
1.89650919175000 0.129396904369525 1.15101529369691
-0.257131788423771 0.339400556184916 6.063891921716458E-002
-0.636483538330265 0.535075403169504 0.109714146764615
-0.390351225666535 0.976997739133458 -0.407264275852338
3.333976582098820E-002 -1.75198435613380 -0.191449521073330
2.925123555676530E-002 0.104404784108722 -0.613519783319720
0.645964161247553 -0.557944608014008 0.990293699246084
1.26864991482078 8.810977510099263E-003 -0.216547369471484
-1.45957397531779 0.278788321004220 -0.375946248465506
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-4.54588790951238 -16.1144414829406 -7.20053913355710
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.52836183829063 11.4876362626288 -10.6270340290460
**************************************************
Configuration num. 254
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.107613278326496
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.92367980150289 -2.908367962817690E-002 -3.664117603477095E-002
-2.132846369402661E-012 9.82721273066204 -0.106170720832931
-9.558391814918324E-014 1.787946977672654E-013 13.9972240335594
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.77834217878361 1.75277308396027 13.8314425535833
3.37741425177440 0.959260015704609 5.31665002685781
1.47652422002838 4.26215444526545 1.63328547764454
3.88510867247104 3.34312235416824 3.44029052163816
0.506768290253239 1.31213639002252 6.88803093176813
4.05937980401366 1.17370510010486 11.9067958255854
1.20104546185748 3.71501123086177 8.63571371563527
3.73690785140246 3.59174256371193 10.3248697778456
1.44430436173006 6.86887300534809 -1.986318183777658E-002
4.21989384727457 5.85202992755875 5.17125842777539
0.652683875828034 8.96936383778256 2.03675061418627
3.06477230666898 8.18396568589667 3.64785644174825
1.70097329769910 6.11136188016068 6.72515383823632
3.73073668883900 5.93858930454646 11.9050032687680
0.556055104588465 8.59685978392655 8.32339127869743
3.41356645483429 9.71867430595292 9.42039242372582
6.28757569524310 1.21749192791460 7.595123085338673E-002
8.23637503125557 1.22333485373964 4.67005124441103
6.23166220931111 3.94629186093476 1.58152267948033
8.94226499986936 3.05274081685544 2.27187359647899
6.02724612566507 1.80156052297942 6.85219580998898
8.95400536796232 0.927940105187212 12.4308746243489
6.17024406013560 4.43930025264844 8.67543766710446
7.55199771015564 3.37926222809554 11.2714678268517
6.03051416629532 6.49938560521341 -4.356308317574904E-002
8.93734621051360 6.07121090695976 5.23124634950174
5.52501009429753 8.79528468517206 1.80511996995233
8.06548205377378 8.26869942648448 3.28532147060923
6.50776565404551 6.73224811792348 6.67804379512009
8.55738371013003 6.11281999199140 12.5160888576292
6.18945948327376 9.05328699337733 8.70972670667054
8.31213302375668 8.42570576398351 10.6300647237989
0.855497425025129 0.776695250390536 2.30776447143497
3.59185507341679 1.78666338396233 3.85282286140453
1.31234308082481 3.28222258830182 0.301835253321064
3.80862119700766 4.36341980344655 4.69825617828978
5.36530386326565 3.38333677909685 2.77261454004281
2.83905411398168 3.80512420237653 2.34868301637976
2.03468422420997 1.27490750504428 6.24635843405212
9.50180809915842 1.83094551306398 5.58489714160874
0.102249292067900 9.61356233655411 7.09352974491700
4.56867913231055 2.26614336778860 10.7451862326721
0.395338337474308 2.27743679075580 8.14747854701375
3.40908811525796 4.34452346255015 11.7386718487281
4.65548611774207 4.35031245679632 9.33656532979826
2.44365445154159 3.07177969104697 9.50845300694954
2.80222716203534 1.71321895369843 12.6498498360313
0.290068404988315 1.33265325806229 13.3340848267457
1.63046193765075 5.86644740518657 1.24331507356516
3.66664131983026 6.73850641307182 3.88872916376790
1.08521052110681 8.44150024856159 0.623175794984242
3.35387865759859 9.07088417584104 4.97557098293308
3.96226258537226 8.76338653722451 2.35159351984752
1.51322041947588 8.19974167982232 3.22128094414497
3.29693514764853 6.32907459243073 6.45165652201716
0.664854261210765 6.14297243776438 5.51259000770055
1.88537281531386 4.62936784935734 7.46541434627843
3.40283586088577 6.74899133103205 10.5570901184380
1.09633794898528 7.15565854821477 7.85120404296374
3.72879759388342 9.61201040814424 11.1129416971183
4.55132605302067 8.76042605076865 8.68810373174153
1.70682235583830 9.24094168393921 9.29716492353619
2.85404253690420 6.60580584297882 13.2581046498685
0.149137571793472 6.43268674392698 13.0297806414146
6.17294186366353 0.442006472200338 1.52155610985973
8.29848287999241 2.08951595073747 3.31304301562251
6.34985934840999 2.85534674421743 0.272147098656389
8.47724919457075 4.46927342337692 5.22618559808990
0.296548548403310 3.90057691737319 2.74034601577676
7.79559271510108 4.19113985551200 1.87093462561597
7.08137828942673 1.94596507736704 5.63321112501128
4.62200460745388 1.34555791216002 6.17881374850840
6.27140507140829 0.633738141915534 7.95271424005294
8.50333557949292 2.06331742827949 11.2913512413379
6.13764143750296 3.24144918155270 7.61586830573225
8.28944254642580 4.60194170172648 12.0677245463546
0.227629709922684 4.42796287607235 9.75817170531544
7.40081104035602 3.97705004475220 9.68386313360386
7.65089438136699 0.600422926499539 13.4361867743486
5.14233442261258 0.834971565184170 13.0243464386417
5.67566952017222 5.29796328155780 0.884755819597595
8.48145570639396 6.81602877589695 3.93833563814717
5.52012385661702 7.97379125630811 0.461870613387864
8.12613843912628 9.45204961180488 4.44044629059399
8.97681225335887 8.70345596243100 2.04871445741494
6.57167806429239 8.17675364170659 2.75302080980682
8.11698155583257 6.84700653555883 6.42194756664384
5.79586317917919 5.94690285707750 5.31076043812724
6.20932461543055 5.96298571906297 8.12045829483407
8.11654337572725 6.90258910674153 11.1256948836245
5.88168503770331 8.30992647463432 6.39060469531620
9.14527712090961 9.29364602105187 11.6796175522764
9.17906125257763 8.28595516111089 9.18832984293035
6.82284583113333 9.18982088116878 10.3230332204388
7.60637479132532 6.71400389907312 13.6543596683625
5.21337741369004 6.10097890363155 12.4665278486946
7.03183367704453 7.98183132109101 8.00614160487332
4.92565096077013 8.06376693446033 6.00982783391743
9.20114075577127 2.27114558543486 1.06251093954674
8.95709631321671 3.81960954512229 5.72821410875924
3.47305828110547 1.22139424740516 8.95055561686780
3.91238043767525 7.57701121995658 10.3732567665573
1.67270786970531 1.14270045466264 2.65628939698448
2.50317730457659 1.03997209113350 0.897537324185203
6.20038315807125 3.20491252328029 11.9012045700149
9.25431446642972 4.83963841430943 9.54914802016860
==================================================
Total energy (eV)
--------------------------------------------------
-777.461190958627
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.57561318599127 1.24561217248191 1.59333839739621
-1.80673203154338 -0.907018649791441 -0.155012857290065
0.226489128269850 0.213336898975353 -0.973801146490831
0.391944808983207 3.137885525150058E-002 0.496275340751742
0.588571807410311 2.467947396530643E-002 -2.67507053654985
2.11635128739813 0.814665443643081 -0.412886953705589
-0.579056943778718 -1.38108738246423 1.34984851340848
-1.21574443676618 -1.33808076425264 1.03441620692049
-0.998475471455617 0.606770105472201 -0.287536524587722
-2.36769217757475 -0.353684334481846 -1.57107071061774
0.482310050997814 0.934290909260828 1.04644816619797
1.30461443566267 0.992141108046227 -1.86775298888797
0.123930883248186 -0.284253701244346 2.83691460025847
-1.39390734575660 1.41540892508772 2.80387367907924
0.191075795732561 0.415433302482762 0.894785577297100
-2.72478596464313 -1.12785174215607 0.622616657722207
1.14811280818717 0.215862175135326 0.421547965721820
5.864030364860336E-003 2.55159032382541 2.21609342623765
1.41465267859655 -0.870230665035033 -3.05116441371638
-1.60639311944841 0.349747815920709 -2.60577576495109
0.604599326990315 -0.231416607433750 0.232474229656591
-2.58118497599315 5.688405651526280E-002 0.445088689810882
-0.978351029733497 -1.39899972789821 1.44901201539798
-0.437798280632690 1.33668623706167 -0.416227885021552
-1.57660735389024 1.85278254828076 -3.51813038539649
0.870765439736464 -2.39662388737838 1.75704411996427
-2.39474609548506 2.40453779586796 -1.17299697288648
-4.771272785287467E-002 -0.254100953629097 1.38201176054716
1.384322764840934E-002 1.09809760726309 -0.986349428982717
0.519350246671709 0.400719361929451 -1.45255292070849
0.829986105849094 0.676255382211626 -0.332522076426568
-0.211213904052867 -1.985645691779165E-002 -2.32647868484410
-0.924143947538013 -0.685858019337790 0.418584059968742
-1.06902398662873 -0.914918156142407 1.29999708462911
0.935477443362249 1.06630160427879 0.835799516399293
5.215059199221036E-002 -1.05954899237573 0.515098944927580
-0.446071140050830 -0.157570125753766 0.805092561714481
7.180350440863874E-002 0.106722472614949 -0.381403034770175
1.02869140336377 0.105616856863373 -0.887121595882652
0.628143699828791 -1.15684533082796 0.223331771168251
0.117800495015160 -1.01125305159455 0.784104498055394
-0.169511212871333 -1.75444927021393 1.38728647993584
0.664621850852663 2.08132364561044 0.381410247454975
-0.426788182226321 0.799999522131697 -0.548323695685133
2.34938103216061 1.99664290269088 -1.29817701108136
-0.930759916963296 0.665171000379522 -0.129141168965134
-1.07332250319751 1.20573114810373 -0.902901601097909
0.821921841481689 -0.664090778692236 -0.185775148944064
-1.22433936822731 -1.64462021103834 1.31737375651394
0.497868121011783 -1.09571752856727 0.763763644279448
1.63276632533381 -2.65431799072652 -2.86309105064933
-1.994530207955079E-002 2.51637664273166 0.314446724430970
0.286356217979205 0.440771714502445 0.669841626978671
-0.828201400820711 0.296860316397723 -4.801726168936093E-002
0.653326112655202 0.486804156344082 -0.881667561677701
-0.813719648634433 4.702755408759367E-002 -0.939075208188912
-1.56101772615571 -0.152304648352939 -0.163634591725768
0.185909076859301 0.422874022024472 -0.605969947057748
0.782012060240104 -0.809753920826229 -1.30096830238380
-0.806468516882308 -1.11082364087629 -3.19779301273441
-0.314886791403493 -0.267665436152341 1.21212383009904
2.81026290785998 0.700713511158292 -0.294867247416075
0.372696731753895 -1.254878072653616E-003 -2.10190477442881
0.949514644699745 0.208599021850593 0.406354462476971
-1.36302415798530 0.211562800031278 0.134988281174200
-1.02102855011906 -2.02495134389737 1.77077165094117
-0.806615330732628 -0.340554162369745 1.27263679481082
-0.423799643701561 2.32783616943727 -0.789405600001244
2.08360582464803 1.44672931040855 2.065513059534118E-002
0.399175514953674 0.212565685374126 0.975564106912153
-0.318928981965730 -1.33918720722027 -0.685092975265986
0.819139546068348 0.755302846725648 0.966946785432828
1.03324947834870 5.787925233375620E-002 1.06653630479781
0.445268965277732 -0.757408717115393 0.623666261373843
-0.362935990230799 -0.551311912677072 -1.50788386064617
0.241397745819184 -0.801241848003064 0.710703766777819
-0.640649740297681 0.788760615793716 -1.04071236819912
-0.618214641300983 0.365327796729552 0.489678897806875
1.08717803301866 1.08134158706836 -0.485782592874039
0.135600167787280 1.167915571418225E-002 0.335467633738216
-0.735516785226655 -1.11962977092999 1.96724768281610
-0.266868412778820 1.61805998696819 -2.49726057103592
-0.179174721666684 -2.07811471669591 -1.82331762983638
0.199126034052384 -0.232559114290187 -0.309478156669692
0.447038476464801 -0.242329782904297 0.174408641299523
0.956794460675361 -1.75638494576895 2.48508454631476
5.897037197644056E-003 -0.513686103169223 0.415084776029458
1.40714961121522 0.481338425623369 2.25906568616987
0.352067871357089 -0.133064524815687 -1.34753246674576
0.361049595846117 0.204941265622927 0.330320751159565
-2.80894759972383 -2.79191042801224 -1.34427284072602
0.792640029872393 5.738136999059833E-004 -0.349660440024391
-1.21110263909797 0.337919780357163 1.35521064336235
0.307446432156657 -0.858950149826352 -2.00175667031423
-0.576236301915300 -0.374180627461992 0.932799082101273
2.50833198830962 0.812449354516646 1.68707272211714
4.664072040626108E-003 1.21765199720507 1.81065386560911
2.09806661153524 1.61735366123405 0.839378166411078
-0.248151859722036 0.138340590624866 5.254097116440498E-002
0.676982237514282 -0.993006927044443 0.433582596151251
-1.270331236460866E-002 -0.130669832478991 -0.173154127617077
-0.259864646483747 -0.888771826404720 0.288698508849277
0.615566197110748 3.406489894869852E-002 0.247899040039930
-4.811961586228996E-002 3.974574632850243E-002 -0.286295176331355
0.890050327647832 4.771748760267979E-003 -0.455717986354114
1.48158860998371 -0.895460683937076 6.721047750479563E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-15.2363309825218 -28.2455283308927 -20.3776274272427
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
9.96829686009641 1.71305467334843 2.15168047825120
**************************************************
Configuration num. 255
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.107151860277811
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.92094294465992 -4.580355858891453E-003 -2.062274037194338E-002
-2.131767014466336E-012 9.83024279683694 -0.100361131855829
-9.567365030426770E-014 1.847629921509313E-013 14.0063653601575
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.71759368081654 1.74711624769030 13.8819804522521
3.35169429083516 0.924728665199907 5.41341013474696
1.54284606713753 4.32253772183065 1.63836947914121
3.82326692889297 3.39114722742667 3.50476368564670
0.528431902901875 1.33700498224015 6.89144370701042
4.10677059519818 1.21166183047067 11.9180558535434
1.24849011711433 3.64819713446206 8.67630637566234
3.71125236624593 3.58468019290603 10.3335539011603
1.42934508616746 6.87741620588932 2.946203353417848E-002
4.21971709187302 5.89482550222862 5.14383843458200
0.629725864312472 8.98067726899589 2.00001717675743
3.11225281055063 8.24143364185357 3.62475550604103
1.65894795420773 6.06197702796185 6.81730587228964
3.69188763223254 6.01948991135550 12.0267286913373
0.605990440394045 8.61873648092930 8.33685137742365
3.33245188461446 9.67810728629749 9.51749615914120
6.25632931799534 1.16527276807886 0.136206137680976
8.27417189908350 1.31864399285627 4.80046137740629
6.27786620117870 3.85670545033064 1.59442318571033
8.95016662932283 3.09782987265585 2.22633373061471
6.12397378132547 1.80247912926005 6.97700107475701
8.86617110838373 0.969986360978185 12.4182053636494
6.23294199905172 4.38462506486652 8.65630911841976
7.54928868937573 3.42823434146667 11.3084252208501
5.98693098054419 6.50511771487128 13.9254838009466
8.93447393193251 6.04318885840485 5.24942629549302
5.47721147419043 8.80513560244292 1.82486392538697
8.05870430444929 8.33147323465830 3.37533301639738
6.47585711125693 6.84815535704143 6.70294126098973
8.53064859327805 6.20885938948200 12.5540965766244
6.26201924517457 9.07884322331470 8.67000326909059
8.30217373479675 8.47806527310778 10.5595799451990
0.755905395792164 0.778580918036217 2.24464085079745
3.66564151764807 1.73161055157660 4.01003532918352
1.48073123594353 3.33887591209115 0.360870357353393
3.78215228653571 4.37072940460371 4.70740949516414
5.39260546873871 3.38947635453411 2.84112946324565
2.93446419394832 3.81902261999762 2.40099524437996
2.07544616125611 1.24768630288468 6.27083377466189
9.52395626300197 1.76735961093753 5.65061594550017
0.199679157267817 9.60130153123829 7.12118993493805
4.46903368654510 2.30147439909206 10.8134978532719
0.468083343768189 2.31977469615576 8.19838260175720
3.26137067153350 4.42937769671886 11.6886701159634
4.76411783356075 4.43352958515138 9.32894791006643
2.39854423828285 3.09703948346960 9.57798206225288
2.79128887171734 1.72739738806311 12.6996347048422
0.309665390875795 1.32829869059252 13.2881917001062
1.47951636968348 5.91438499869352 1.46776616398286
3.62967186120093 6.77199644845517 3.87845003148850
1.22147501831355 8.40421905052371 0.523574597136713
3.36003751561019 9.18911050997606 4.99729246346278
3.96287073066652 8.88354779691497 2.33278365775130
1.49058901239563 8.23381248293385 3.24020418681619
3.30329037815680 6.35003018397322 6.52285660663942
0.670710718344914 6.09611916536019 5.49749096893946
1.80765806332745 4.66434513031844 7.49204452568769
3.35543853349963 6.79955865237767 10.5935279313103
1.00546341222717 7.14380444364752 7.84297472982072
3.75834966081346 9.57548844239372 11.0408941177870
4.54640855922443 8.71044871598429 8.76115778955874
1.77027924492837 9.27566794086989 9.21894266187719
2.83107017000159 6.67910867316947 13.1729257438149
0.130650090390549 6.46451350019754 13.1015411609995
6.11105266104714 0.393231221413515 1.53093482968962
8.31558210555689 2.12396404086434 3.44349798141085
6.18188258675728 2.77634646830315 0.289167749974390
8.38045507062506 4.53346362382219 5.32599186376009
0.336863363083076 3.90979107761028 2.78963483469193
7.84567423570856 4.24607217421095 1.94218689675165
7.00562027409110 1.91564305271691 5.67923163534809
4.59390486108937 1.43347143362552 6.45146738913393
6.46315105513483 0.659353305245478 8.00393044223522
8.50566444347082 2.04776985546464 11.2828657529699
6.19129906052712 3.35584143277702 7.42492344017707
8.41388956977682 4.58800635584142 12.2491790009883
0.338042853010257 4.48468312522089 9.76231783658787
7.37576388370634 3.95146291310080 9.74137837723974
7.62094507972228 0.745499159994620 13.4130030189950
5.16487051306517 0.726733636317646 13.0016482340612
5.71876958476101 5.32984435368185 0.987880672008182
8.55937643027542 6.88617740838952 3.89051317712657
5.53284820416933 7.91733596258639 0.438016180114392
8.25187028695913 9.52505879405813 4.56180696263351
8.96998144759483 8.65604060505386 2.02955826307813
6.52051380862948 8.10646719178765 2.82273270097801
8.16136253383320 6.87329481176570 6.50115633662408
5.84600994203488 6.02610492110067 5.41159189446708
6.23379245977145 5.94120751086961 8.09345119236126
8.05778566451418 6.98412870437909 11.1721294459859
5.88077747896545 8.25659399952991 6.35619395806377
9.16594572012306 9.31878454610589 11.6937727248169
9.21598909251685 8.42517943325440 9.24270268407948
6.94398326676749 9.25503366194707 10.2241677890785
7.58517657877602 6.73643270801471 13.8037505370391
5.26188250047071 6.23762085189128 12.4847746132926
7.10211402998138 8.10589366374010 8.28244855711323
4.91274076200913 8.70803792841376 6.39391286491333
9.01046268000092 2.21078752423467 1.06107642029463
8.74754965040646 3.69516283722896 5.71315762711498
3.55714014953677 1.14664135531074 8.79695017714695
3.97647422847650 7.46398573931085 10.2707195264508
1.55057261005238 1.34434132961181 2.50738198671177
2.40302162685416 0.983033869418767 0.935199203379924
6.36837199152363 3.15710033706328 11.9703471008391
9.29877559538230 4.31794476464683 9.61125654243043
==================================================
Total energy (eV)
--------------------------------------------------
-777.762275358717
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.538983702011964 1.14892830228087 0.415009889369802
2.92605522068682 2.58370916852884 0.806451176583941
-0.201616541551271 -1.66188145062886 2.06763626760089
5.72766756698315 -4.78622877740108 2.15460119056680
2.20940666478228 -1.36694665065987 -0.106706997182601
-1.41553228544440 -2.36242138425165 1.38229069395560
-1.40341373281674 2.36940416011386 0.186078179102708
0.382756582414280 3.49707648559275 -0.462263899890411
-0.565665298187674 -1.22052762486752 -0.395356098216268
-0.823203012913197 -0.159503728547702 1.23368200813672
1.49980008448472 -0.538215172660796 -0.235049151473269
-0.943287932174335 1.90544847629484 -0.711115312122849
0.702218037701006 2.40024716638831 -0.977056661275058
0.566978485946075 -0.365340064170269 -2.47574666342927
-1.01954120682199 -1.00859310922575 0.591770306309224
0.521605758625218 6.834904092177946E-002 -3.83139384315577
8.475792693516129E-002 0.142712634337562 -1.62400194531177
-2.44930240082703 -0.185461062890679 -0.242500094228760
-0.223075449291138 1.89730782488126 -1.77765559903386
-0.889129968166981 -1.32726619052086 1.41459700660782
-2.80379956266980 0.611601896942686 -1.70521796201457
1.20587246531980 -1.47560825435735 0.901431973181226
-1.30551673356602 1.49884821372706 -0.290897486777803
3.51313646751558 1.21858234108365 0.397691509062164
0.438223329076057 -0.702893323986988 -7.610858666725563E-003
0.402216618860224 0.946531990867888 1.06637967750449
0.676256290145397 -1.45120213776823 -1.77677300140728
-0.276235387195547 0.256004518410254 -7.121989859991154E-002
2.52419113587478 -3.24512450739398 0.338558504873588
3.455911502520976E-002 -0.316492947917847 0.200243842140837
-3.25254250862964 1.80672517361271 2.31767145285506
1.78092808260723 -1.411922212796180E-002 1.45416853284060
0.608470424021917 0.817293455189623 1.01669131740362
-1.03141887341369 1.89096486067966 -0.455804857080646
-4.154099057400927E-002 0.116105215606146 -0.205846900594880
0.300583035546719 1.59184373859057 2.58562442241369
-0.970076008185847 -0.179186788113535 0.679045900728684
-4.39896270359932 1.78401276096844 -4.53141822226240
-2.21103913827585 1.04664906829143 0.873468292365770
1.39303616079498 1.13509339376921 1.00637008014751
-0.266303742593301 0.770609562948473 -5.742120438684389E-002
1.94250414817289 -1.62933423700359 0.375349758878548
-0.665161657240439 -0.813281896327723 -1.69586821858181
0.932033103925790 1.15283775828994 -0.172163403796024
-1.71328561113322 -1.28759844297017 1.87177881168810
1.74515583507902 -0.687594876605779 0.372014635644448
0.527640598750490 0.265273210406438 -1.23720922365292
-1.47976681242613 -0.508793585957863 -0.653450465435150
0.197711173742631 0.979318426926344 -2.31450308086259
0.866477717310291 -0.899387801727167 0.598601602922661
-0.132796975314279 0.635482408316244 1.36548167379973
0.140643620447534 -1.82304566674934 -1.13359647534441
-1.18788444907905 -0.183702272558540 1.38795864700001
0.658739688616234 0.821995274624790 -0.474080208657877
-2.519004035020312E-002 -9.511605884620648E-002 -1.96884120827906
-0.231480855807096 -0.182678796560269 0.163643276421209
-0.885004637772579 -3.54184069689969 1.57890650733564
-7.447650085454151E-002 -0.878898872448504 0.846788927657868
0.806994831144627 -0.212251286052512 -0.395103142675822
-1.038005768177117E-002 1.78093143647516 1.58938537630086
1.33370731387522 0.659607932787885 0.373700362598322
1.57081790592593 0.236088980203802 0.622872919848082
-2.32738425766998 0.475828632404877 2.34291585798612
1.06512890912230 0.109848837550170 0.272086127118322
-0.359599706928334 1.02517527235478 0.330618281811492
0.377056442173087 0.663360741806169 -1.56744365351352
2.937347251961097E-003 0.974741970997387 1.77790785046068
0.159364409308642 -0.895447607483312 -6.148815392806244E-002
1.46267679656769 4.864923057668632E-002 -1.52933037905360
-1.39070539143039 -0.283331561477037 -0.175785399716588
1.83734181737025 -1.33445825924772 -1.93866970325150
-0.631600373897129 -0.741813894532061 -0.467988509142841
0.944794645216911 -0.268948685448228 1.38625625399916
-0.660666384130031 1.67419366955756 -0.579149794976515
0.212906614297844 -0.212260783869669 0.797204070073399
-1.23597910856484 -0.755081824799628 -1.08686209489467
-0.626886252084687 -0.269249117219263 -0.871904172144657
0.359625346244183 2.443267054378189E-002 0.331922708912733
0.618031205933138 0.198748167590985 0.556614985464711
0.436156946935190 0.331341405851910 0.672185008106237
-0.394555903179287 -1.62232980700139 0.574623700964295
0.274933547047975 -0.618884429104761 0.681145127958524
-1.63859819943497 1.93131600148166 1.33824446668560
-0.440990709824320 -1.06934958057026 -1.45558005862415
-0.140747833372175 0.120171784791885 0.764414830368599
0.835138104590274 0.218219407439702 1.63750126304786
-1.08666953571541 -0.255364699430662 -0.589395463802243
-1.83923944153252 -0.960824748687896 -0.287817744272150
0.743759309010595 0.194585682191592 -0.770929837696519
0.432959714759966 -0.184633322386232 0.314580366797617
-3.65357817216031 4.31451858657407 0.302589155239330
-0.403744534838084 0.210539922519419 -0.549842080924033
0.196683350435414 -0.139140470457072 -0.418126018213480
-1.94569261198800 0.406600409159620 -1.10542525835872
1.04287417050689 -0.953487547192741 -1.43699412712508
-0.345340873584861 -0.727617717398283 -0.368059269764600
1.59283382637251 -2.18987637942347 -0.982873908827631
2.74887752662128 -1.85406887248006 -0.199614638265033
0.223231466319894 0.311672841439497 5.584842708818746E-002
-8.393388183957007E-002 1.18841447304021 -0.553817936452925
-0.322698561184482 -0.921890884183053 0.895112532672519
0.567532255748908 2.895152286583075E-002 -0.206691861113820
-1.11078701577141 -1.55091368561258 -0.267751646635833
9.952755046927157E-002 0.223734810989311 -0.480654395391003
-1.61038347313802 -0.183936513063038 0.576540394263404
0.155405386568767 0.395719139982637 9.541994895594461E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-29.3663676546122 -17.0151172028059 -25.9078551248654
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.86071763867785 0.105928566352838 3.13622756267545
**************************************************
Configuration num. 256
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.107151860277811
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.91225204977986 1.232950634553777E-002 -6.910621959419750E-003
-2.132553289729265E-012 9.82593499586391 -9.238955808121513E-002
-9.493913952090828E-014 1.726998767478978E-013 14.0060705753255
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.77319593048953 1.79796044636229 13.8772349765013
3.45129930142450 0.998976387701753 5.48197772095859
1.60722415959605 4.26441920826984 1.70016221519019
4.02680701710787 3.25577778194071 3.55341012769108
0.635759879668620 1.26733758116089 6.93467146882688
4.11412177809260 1.06604757207406 11.9958686530485
1.20362555466708 3.61990725118728 8.73812230789474
3.79125169767198 3.66736427647533 10.4039433364420
1.36053026363726 6.81266742668934 4.772472242354220E-002
4.22305128036282 5.88058971223832 5.15308607338848
0.716827055593327 8.88952488375996 1.93133570792391
3.05926909380714 8.27409988560433 3.56227419468095
1.73177807486040 6.08387249966206 6.84808913873654
3.68097403467766 6.05862211722302 12.0310917025040
0.555143243314334 8.58617693423057 8.40291931624946
3.32700064583773 9.72581829878485 9.39358789424267
6.23244555935668 1.15397970375813 0.135548172004882
8.26814957607918 1.32314016507369 4.84097486119664
6.25304484410598 3.88769129926632 1.51573935785112
8.92872890966932 3.06950357190190 2.27114186524496
6.10657246811874 1.88994906223213 6.93983854968625
8.92220472664797 0.921884232318056 12.4428754647303
6.17728338146519 4.50107694318359 8.69941024284608
7.64425592507848 3.55004306715083 11.3502552028239
6.01298811180064 6.49357514938046 -3.664433512780970E-002
8.97724380447025 6.07652914861888 5.37494504402984
5.47722842084590 8.77173690602660 1.78215227984100
8.07978295436561 8.35385893816456 3.34542167743975
6.57570146342985 6.80560304759120 6.70761333741154
8.58424386362460 6.24887488556757 12.5674536984171
6.24158711208152 9.08466005212080 8.69180282022025
8.27345577011836 8.54991473278709 10.6349959084053
0.705979036245828 0.717280277042306 2.39021250202225
3.52182521932873 1.78912079848879 3.97261963199099
1.58018306312232 3.37112862929941 0.399513731151375
3.80209357473719 4.32238521219096 4.84322600027792
5.48827556684200 3.23089267152825 2.89467295356713
3.05757336258934 3.99776236477359 2.38813488987713
2.11800483890294 1.33718505931695 6.25082956331824
9.54078332722069 1.92008277273616 5.76984787955952
0.123349789740647 9.52064233921373 7.11174396832827
4.53220775441194 2.20766094246910 10.8070985007259
0.443534233571813 2.26243173915360 8.13895056969880
3.31379650991810 4.58378546153370 11.6670249168415
4.81182488184517 4.49320360933317 9.47527735497838
2.49269942494195 3.07606100181727 9.66053152066945
2.81120414660613 1.70362867486033 12.6068496132237
0.336711005610808 1.34545715801121 13.2111112051787
1.46409939853999 5.82822125057521 1.30308782664860
3.61463852246836 6.75413205303286 3.97450353990477
1.24987459318971 8.41030620560787 0.462729683134717
3.46963154552985 9.26771922820422 4.84718280200816
3.93997378564496 8.94217027740930 2.34405522567045
1.51416593741080 8.22681110061096 3.20983044344431
3.28574388736388 6.36864248312785 6.44347336096495
0.644343081896198 6.05340861005877 5.49810508692465
1.82253838158868 4.55907618535699 7.56262332215209
3.23233498966232 6.75410312648293 10.6461768562461
1.01272265840729 7.11582989047164 7.82579216363800
3.71026761872920 9.65381391379433 11.0033957687865
4.55420064768490 8.90338305395935 8.67501662109945
1.85705477625303 9.17527317629527 9.17737156428841
2.79159435448959 6.68724047027298 13.2780652864131
0.198550447319234 6.42439850726280 13.0681683456315
5.92784287343282 0.419044722817648 1.53199988214613
8.40721804568941 2.11691470470870 3.37369438357077
6.07262262476786 2.75872745534431 0.466243292300822
8.21020617013001 4.57077339830446 5.45169560765702
0.418535532723920 3.86030639151246 2.67503123970597
7.83740519605291 4.19803864491103 1.93790217407380
6.86116782658293 1.75725287056665 5.57176141285282
4.52951702692611 1.53860901568151 6.53055585044316
6.54143518875091 0.734954231209116 8.04166761942620
8.41056560838069 2.02652692518629 11.2904623848957
6.17849025095752 3.42001258200277 7.47421454486423
8.43717170134931 4.57899868394716 12.2260047146528
0.376766328655171 4.61267575512048 9.65147418205011
7.27582141525714 4.06004926543399 9.74276101692688
7.56790378064744 0.755994183101092 13.3887464345164
5.14988231105540 0.634522977295277 13.1519656971895
5.60202939919941 5.23613461657753 0.964528590365912
8.59635172051368 6.92081025210704 3.98348883751567
5.38044564363199 7.89488943465692 0.472324472139816
8.30128062502840 9.50192303326750 4.53590749253921
8.96000887133801 8.65370632734813 2.00144670654844
6.48306027995898 8.16737142740896 2.94971281281386
8.13416067364941 6.91175536240131 6.52723367532098
5.77119088364169 5.99917581654887 5.45937311237185
6.34745298433639 5.92703457120256 8.05241231217778
8.03758382959757 7.04138793436407 11.2688867781200
5.70511775343839 8.47047499792157 6.44084788318539
9.24274143454043 9.38648559086012 11.7107113767359
9.24614718381757 8.31360590678985 9.41007694705790
6.91007455053279 9.37183669037616 10.2400660114530
7.61460769516953 6.66407282303642 13.7806476715084
5.24780193029010 6.26976462979515 12.4953764094354
7.07029439055274 7.84260530960973 8.62035707383518
4.63028613101147 8.18028843987057 6.53088244416535
9.13604869193685 2.35927617151967 0.959007971372945
8.89504594087499 3.86951082161295 5.64848377894434
3.41956712963290 1.20506258328412 8.89694747149632
3.78411524706116 7.60874047460653 10.2318445335881
1.62710098414279 0.915072392536116 2.78393673723961
2.40533618627606 0.984905632725380 0.834104525274850
6.41088197014337 3.50412807000815 12.1345849604253
9.37655061690509 4.88722048808674 9.61982443285993
==================================================
Total energy (eV)
--------------------------------------------------
-777.683430743298
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.688190910778723 1.62632144342671 -1.68323648291677
0.848613630060914 4.543021857877180E-003 -2.14171598625978
1.77020990345340 0.423243381942706 1.03462285566603
-1.64182325601458 3.01817635216070 -0.506680420771849
-0.477424925624324 -0.922582952650301 -2.76836470984486
0.754987501869212 1.87740018154050 -1.29404150569555
1.88153664247310 -0.672102135197457 0.134166493442023
0.134764553244190 -1.95213095734434 0.762252919345133
2.57311664125371 0.392287061562892 -0.694081721764656
-1.90590337357788 -1.75726296951540 0.312134425941239
-2.28549044197487 1.52247178337707 0.670925590695666
3.35238593949487 -0.267290758993097 1.43224347608985
-0.749773672531955 -2.30975727458880 -0.567101018896515
3.740625329285622E-002 2.86681631044005 1.55177324042173
0.476979717884084 -1.20918135072210 -0.391178935831350
1.53863395653161 1.29599920487372 0.339691823382969
0.906434427135556 1.47544920272607 1.11851875073413
0.526102989520068 0.520885715652934 -0.765154058820166
0.695861561756243 0.422896255698871 3.82874294998417
2.14025919422970 0.670195773531154 -2.33287448571421
-2.01880516556482 -0.935567868319056 1.64816688739517
-2.03762566176407 3.80552418759469 1.02862971114401
-0.103355143232926 -1.78400043057205 -1.15037790916867
-1.31675793783041 -2.53869991243002 -1.97351646052732
-1.70566633719110 -0.649489892054422 -1.02424890454819
-2.34239363258183 1.495433681316684E-002 -1.89938184059913
-0.769844059673103 -0.226709687302166 2.43145981244562
-9.689748292224348E-002 -1.01285605989390 1.08689469199224
-3.32437175696204 1.38462720210656 -1.27255483926470
0.365501443934511 -2.34362688723792 -0.412448933246417
-0.849179381021689 1.81472063197476 -0.599053061504737
8.934600743595313E-002 0.206127478176077 1.51393145299742
2.31249678719645 -0.891148350337906 0.304519355643456
-0.291596134228111 -0.619316605338970 1.34137728487515
5.091191705793679E-002 -2.06820310036170 -2.30648400417516
0.984808647155180 -0.707019262782096 -0.458050860607210
1.04040277084370 1.02959417221770 -0.884905923908880
0.408629295893747 -0.782612588430902 0.797547231750949
-2.26008010886594 -0.174350047544169 1.07946405392540
-1.03804721353370 -1.12708326733157 -0.601284044309863
0.750599009070186 1.07338966230649 0.857477537917080
0.526307918196348 0.639742913992307 1.41619356888314
0.519523230376929 1.56140668834159 1.98563199749177
-1.745631828410900E-002 -2.91547827145951 4.809781900811161E-002
-1.96882138902324 0.186887741401497 0.699900974577224
-1.85683817532512 0.823108772324988 -1.27337111389720
-1.64360346981820 0.989352569223023 1.33329759788007
0.831926042039453 0.383483346624629 0.957694513226274
-0.373621412774020 0.335934161297614 0.632671515871086
-0.580358805224823 2.24679114445934 -1.87685373756139
-0.333353578990313 -0.255568261970353 1.06352165777380
-0.733244765496376 -0.263237788009096 0.489625272580851
-0.344757220180847 -0.910062129061729 0.226023458717500
-0.950434406122455 -0.107963216830498 -0.592690022911837
-0.188658783260484 0.377298225911202 0.217841196340349
2.55143295118464 -0.293238783333825 1.75345388282590
-0.346747497097311 1.01384118683137 -1.34819474018977
2.06673501090122 3.85671718627303 -2.45390894630960
3.674711306722384E-002 0.916358547383531 0.508020367163379
-0.518532748971521 -1.66159979075124 -0.994494793170979
0.971186231114954 -1.02928052979062 0.845678876087779
-1.42492679475528 -0.614046741530589 -0.291406742034100
0.113957740672103 -0.422942762964317 -0.484484798393600
-1.74120775784603 -0.132115570247212 -1.33659571922471
1.07452497732998 1.16442365763252 0.131972831071777
-1.22331275394304 -2.47698801076219 3.56466116733079
0.190184233205837 -2.33652309440277 -2.32978569710066
2.08207956016300 0.543143510856905 -4.019635778864713E-002
-1.53961755874056 -0.643413025625284 0.979207921498676
-2.28288596099289 0.778177618723687 -0.513274566503042
2.13325388835191 -0.431855752175945 -2.05131888877875
1.04239164564796 5.398198293147634E-003 8.000481803396302E-002
0.315468898792449 -4.386416208594830E-002 0.214749174151304
-2.809470585678468E-002 1.49394486829161 0.339095370484622
1.969996837629825E-002 -0.647865369584875 5.658188225561513E-002
1.80329956995633 3.41710912675472 0.974175480222061
-0.262766210416317 8.238385628108255E-002 1.16583253227729
2.70707321669167 -0.623648432466728 2.78107035534476
2.13549478619060 -3.787371441167245E-002 0.172163838925734
-2.30179737837626 -0.266366709400646 -2.16713016638648
6.407833799805293E-002 1.66131907700614 -0.660448046842107
-2.673671533987087E-002 -4.873691429140646E-002 0.331593210266105
0.446388395047573 -1.13332224253447 -0.603586052901699
-0.163019260431225 0.859453357989862 -0.653460845629874
1.21954820874831 -0.259786695149424 5.126990502098065E-002
0.290290055256884 0.347492596264540 -0.458162596455542
1.46675843105160 0.614009365946615 -0.141174534691924
1.50106296247696 0.702095884871692 1.06483604297769
-7.836949371660643E-002 1.40545677122592 -0.433105726383052
0.249874710722865 0.686080024351056 -0.459082723644953
-1.42913290232453 -4.05644493955904 1.44340551460136
-0.543833109210848 -3.36871521272970 -2.00976657373874
0.989249064218019 9.707376008717344E-002 -1.73298966451249
-0.112576704471196 -0.534194262206173 2.416808170781437E-002
-0.531116614700905 -0.220304227899823 0.677394403636636
0.566800350951971 -0.269602241303595 0.607044385957962
-0.482830312259897 0.424085693513132 -0.908619493041603
3.65055160871755 1.14070069403603 -0.284927743719381
-0.188212704503783 0.201499576095270 0.773448774992814
-0.658861083080941 0.300905242697477 -0.230040821483058
-0.200358004673735 0.225468373088526 -0.160287895604958
-1.71355587278078 -3.24564768445779 1.74744641451329
-1.49648270656011 0.177467930564443 -0.597636127854551
0.369167035935633 -0.600406320907548 0.799354429330763
-0.415170787130907 -0.410533970330496 -0.376576224675561
-1.01585105838627 0.109305814940916 -0.256062818609668
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-21.9710869601107 -31.9138900552289 -17.7238531978222
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.65823124946848 22.8849009985346 -18.1102436542752
**************************************************
Configuration num. 257
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.107151860277811
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.89452301754741 4.003380958711188E-002 3.608412011372875E-003
-2.135523129916249E-012 9.80502228674567 -9.018171180656998E-002
-9.497254113276741E-014 1.734806427279874E-013 13.9968612007902
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.76019706161841 1.90618937732033 13.7605781458159
3.43076963109132 1.00656292844829 5.41480205557531
1.67517188989866 4.20685036582204 1.69905508042508
4.04321583396937 3.28696072666725 3.56025548640501
0.551648795719970 1.28723953896012 6.82225020041446
4.09390347384892 1.14237048817252 11.9621875507769
1.21388141753600 3.59549535529184 8.74766141852792
3.78318558645759 3.50125294890438 10.3902384010524
1.31084357130674 6.77301990710458 3.459684194316101E-002
4.10334108965205 5.82690516282775 5.16295023228175
0.594606597456526 8.88198695396384 1.92688884200057
3.11664680722730 8.33239838873566 3.62167260819791
1.69194152675989 5.94663404282116 6.87938217647088
3.68696647082033 6.14269022381126 12.0980340851341
0.629503669161192 8.42722416562056 8.42422259975556
3.32378864439463 9.77335659520422 9.43118705235370
6.18899600118181 1.16181588766784 0.128232939955947
8.23685554813016 1.30817048816955 4.82360271024654
6.22044038016941 3.88711763414399 1.58071084414367
8.90476956349485 3.08878473130596 2.20962958590984
6.03830870868660 1.84074090107296 6.97082638150349
8.86812214587038 0.994470086070084 12.4897994988834
6.17400189861076 4.51856443651224 8.68789052696206
7.62235583507028 3.55862704723461 11.3224847534582
5.93243929259634 6.47589405746159 13.8913454876310
8.93003080353516 6.06868117935654 5.34678622585380
5.44022278288996 8.75636241962391 1.80543078282099
8.04139575363080 8.30881002288902 3.35794603196595
6.53984770182102 6.84967275031662 6.65940054930577
8.48756812442534 6.17447696643128 12.5548863210090
6.22009343987068 9.24545301025327 8.69332298175526
8.28496849311044 8.61567983444398 10.6648568553427
0.670768086076962 0.593383227338271 2.46185527439183
3.46471084619775 1.88040563725291 4.05314052727469
1.58230297600768 3.46599583821145 0.163270262177672
3.95578960669472 4.24887509804088 4.91374042679407
5.55103984853764 3.17053154196030 2.91179771663802
3.15828582888201 3.97471280778124 2.34629583152120
2.05340416012196 1.33189250605415 6.18448945037846
9.38377474885047 1.94331575975438 5.82715683423762
0.209263584044952 9.49757955513339 7.09319661500570
4.72021460743883 2.24215904096758 10.9352911069579
0.486852404848959 2.23858134046091 8.23664724650250
3.29945303502205 4.53632887772977 11.5788607329475
4.71948515433419 4.52317285577941 9.49900048781895
2.46464540282407 3.06083600355506 9.55172179820077
2.71088250169137 1.72899756808463 12.4614842249078
0.341142274013894 1.31104314382703 13.1431501132594
1.45799606862063 5.81048806136494 1.37064304596798
3.62471835902039 6.85563371499799 3.94445615832531
1.16415133135778 8.38452419842259 0.516829989065161
3.53590905102772 9.31623939222671 4.82365416516959
3.87207206139444 8.93148492879642 2.29203482538382
1.50476765319640 8.23483831016637 3.10342533910312
3.13517313030443 6.39986147679199 6.40029247938238
0.693138074050956 5.99022448086736 5.58552264087430
1.80778641076821 4.43594292367770 7.39495610721305
3.22470060726472 6.74686148685435 10.6618650801436
1.18935260872375 7.07989826994032 7.87395862421257
3.74474030254782 9.64029202989716 10.9564223931015
4.56559662632576 8.97520251657967 8.68484681059900
1.88342398522091 9.09089854853795 9.20258734812751
2.76899359405760 6.70803407161590 13.2402249851429
0.129602427411975 6.37437089048754 12.9738040257700
5.92493045444758 0.465128612818230 1.53720630441122
8.39617568480856 2.05324669143392 3.41469004114965
6.07035406890986 2.77888384037369 0.522734367703573
8.26801741801498 4.57311881432446 5.44691965661363
0.379719346799523 3.74780985495704 2.71464072874360
7.76684415434528 4.25297883406295 1.97307734837071
6.85444933791840 1.77155290668678 5.52960611811349
4.52776463713136 1.60525161513203 6.42128686887005
6.49861336653737 0.741362430291028 8.00286350777817
8.26504864883235 2.10874108294018 11.3663206274020
6.28995045252150 3.40128581407870 7.50214459350958
8.53384693806299 4.62693022276264 12.2351549714212
0.313898009735230 4.65497700670430 9.65952150005595
7.36029574498381 4.03903297177907 9.83966939674344
7.65416112889415 0.845517127933761 13.4335890310652
4.99110860710417 0.531889523772616 13.1296148743468
5.60065557475440 5.23917090056095 0.811371597144827
8.51588891365189 6.87131746884885 3.97963449696124
5.20642654228983 7.85865651345912 0.462605884612197
8.16419442851222 9.48043696426913 4.57853361440228
8.94373938761113 8.49142139313592 1.96550361590977
6.49540545528162 8.27293290566917 2.90830337812334
8.19969606894306 6.99242361569081 6.48623601832710
5.75327864250262 5.86385243489058 5.53590182299123
6.39701980071095 6.00561573294079 8.06692054562348
8.05440661747745 7.18940162297539 11.3457282313241
5.73309540644389 8.22732639958592 6.52353712373830
9.25438409332604 9.32790790007171 11.7151607219050
9.26576524457952 8.15316905166840 9.37382138701237
6.88482756276387 9.40428501116031 10.2404273246545
7.48402241432917 6.59964996986310 13.8341072487824
5.25590063821925 6.33340490971068 12.4411720478868
7.25718431011992 8.28235814000719 8.25553791126767
4.86063413371577 8.40254468068560 6.36608923693854
9.14477070813466 2.33087136460845 0.938932703500713
8.76593835612245 3.80334531798716 5.85007524174487
3.35024415883332 1.31359752845351 8.99252370879507
3.42358291141863 7.83496078498868 10.4791281807345
1.32509173579292 1.01109514303334 3.03221323681598
2.55710191600716 1.04256214070773 0.805089417080757
6.25446953527749 3.71026141701621 12.0158999693872
9.21707007022223 4.98137691676215 9.37142168289929
==================================================
Total energy (eV)
--------------------------------------------------
-777.232143006953
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.185359806381381 -1.65775217875967 -0.132094111609972
-0.612866226133616 2.24531236581115 0.963371075520328
-1.13155301751126 0.549606778855587 -0.738207343176423
0.510688984995685 1.30486976343409 -5.303945490130696E-002
1.39334339161358 -1.20122851223979 3.01477968468265
-0.142739473416004 -1.06403526492953 -0.691599722614445
-0.949532710007130 1.84317799503341 -1.25388921487020
0.227421626627678 2.92669221096484 1.10627002091611
0.898537541678563 0.697455012484108 -0.771972567422528
1.17008511637880 1.49299563168691 1.04905769414658
1.08385478974900 -0.960592065751252 0.860202727750954
-1.91629499913523 -0.376941719829245 -2.78760587807134
-1.04240553797637 -3.839577611302527E-002 -0.606308922790394
-0.891714274191145 -2.45677116510295 -3.70196930597939
-0.860024549534387 2.48621873517218 -1.07118720341915
0.146849038942223 -0.145911497802799 -2.21634173839723
-0.149518092150968 0.783628692773281 -0.780981008423294
-1.07698216407837 0.184563521801611 -0.190324799871596
-2.302543648665728E-002 2.75382905810279 1.32607466313208
-0.755591845581430 -1.25454923664989 0.750793134820964
0.521867497038670 2.37857150206115 -2.57571261665484
0.715286917049191 3.892556101214990E-002 -3.41670431944315
-0.241560440689400 -0.652209772823399 1.44789633189907
-1.68845218267875 1.42141098816591 2.58310996327051
-2.08778942904146 1.77815778384625 0.364370833107501
1.16261905992212 -0.107029758708850 -0.150654410172701
-1.75879783239952 0.460844413769347 -0.883142148873791
1.03897977626501 -9.941983211252394E-004 0.859843439609272
0.353888492151037 -2.18062963814614 -0.221788813804193
5.182578925300324E-002 2.03049886059650 0.658711140168249
-0.385144833265913 -3.26320353756829 1.76016631496364
0.417073717246360 -1.25947985622184 -1.96345508417762
-0.514807811154892 2.59632530274420 -0.538794628647489
-0.299888326421108 -0.236569503900413 -0.950894954140484
4.575253992101453E-002 0.623926786592234 2.07422615224232
-0.581731906385932 -0.668922575613561 -1.46140055230012
-1.04099239026982 1.19133602686716 0.485440210412201
-0.906840723132184 -0.463391813868675 0.275415205359313
-0.817017874785799 -0.184821289907517 3.283898645901547E-002
-0.561012641861662 -0.136012702318207 -1.02920311543139
0.527775653517349 1.072824787782318E-002 1.55867002860572
-0.395852979055284 0.512677968738443 -0.374787833507566
-0.391075530363325 -1.03079964998082 -1.70173272716932
0.698586559604408 7.969547535162023E-002 1.43642059823822
1.36450658187312 -0.914815379752762 -1.26218373968136
1.33485351722177 -0.129352850833366 1.29309043766920
-0.472511806377618 0.892052372885362 9.388581158694798E-002
1.87801821462220 1.21507834536132 1.70238484429729
-0.215130125172186 -0.318204907192120 -0.405640494498395
0.990033124749879 -1.67371058436052 0.594930619141486
0.230337927218919 -1.41239114018771 -1.16765402680402
-7.940621888508016E-002 -1.14011645957533 1.11372445950997
0.689002732200251 -0.293954641635215 0.885392009604238
2.16038738144180 -0.668678696489452 2.10283421077744
2.57012613303693 -0.264480540496720 -1.20280012306542
-1.65963986756452 -1.031968058943262E-002 -0.607292847733937
-0.793625698380486 -1.20556700242734 1.53180683049764
0.972065576173267 4.93392066044057 -1.26444068414640
6.813864413877581E-002 -1.31203498982238 -8.426676937999815E-002
-7.481307886824164E-002 -0.135657139869735 1.50781381443005
0.978160150291450 -0.164075238555499 0.146773275256047
6.989779030684094E-002 0.430197756431822 0.274173036284301
-1.71993436911214 0.184763438294528 2.06052613076291
1.20486750990998 0.774370792408298 1.29805398094848
0.505678610278906 -0.453297600822129 0.223883794893608
0.129586880232652 0.647700605001026 -1.11010559854489
6.274807709848866E-002 -3.81782029330708 -3.64720696174385
0.909927628330132 -0.435569588255833 7.858978032762222E-002
2.49644892382396 0.603114326905035 -1.03908466748587
-4.142755280481444E-002 -0.388316105668796 -5.084897333072740E-002
-0.220116705699802 -0.243556394546649 0.854458207052987
0.183107963133856 -0.527190258866803 0.803662524424032
0.832356545748771 2.75086962151100 -0.696892579334495
1.66785238926238 -1.68960983322137 0.561897899754225
-0.596816023581650 -1.20874705113410 0.146000584261093
-0.804556307199853 -1.68980189274285 -1.12817788972921
-2.42918889672546 -2.570698366656587E-002 -1.26914043220943
-0.780321089401126 1.54593248522398 -3.21027474000551
-3.29648793089109 -0.372478878570648 2.92623960512315
1.92117718712618 1.42396548011853 1.12286924519161
-0.579885863126898 -2.45473226614338 2.52292601180394
3.602578017933675E-002 -2.141910014735586E-002 -0.327898985169871
1.45365703075617 -0.584154804256409 0.637037447222331
0.637174017461316 -0.487632482929265 -1.43486680721493
-1.41023083633908 7.401289943261466E-002 1.27560804793689
-0.330790481229314 -0.817820504640949 0.386874635964038
-1.65443985852713 0.147710237481717 0.258143447184899
-0.985740442657393 1.21688579161450 4.139605156832064E-002
-6.344482872479074E-002 -0.425359233893446 0.588935813668651
-0.832357911358810 -1.86626880757111 0.567605914071823
4.15248476491738 0.570848121000839 0.581547368671359
-0.491675109071960 2.46270929186856 0.501032838114744
-0.733029712330226 1.05448151879921 0.425951873287712
0.472050579534847 -0.402343628672126 0.202873968810118
3.15648824070378 -0.106887841492667 -1.25033207483140
-3.596251905122125E-002 -0.437547359711936 -0.594305067987169
-0.562724589209700 -0.140421080410908 2.130440903359758E-003
-4.07971763020791 0.354027492594076 -0.806477049806820
-0.337270185170440 0.388890851621153 0.632441754361969
-0.396830924494187 0.922276772571919 -0.605630325155832
-8.701222616688271E-002 -7.574108643800023E-002 -0.225682336000322
-0.649299414257078 -4.50459212728871 1.31097974468533
0.330492534181278 -0.147346338818837 -5.389168051342648E-002
-1.09294261661738 0.902153063243503 -0.655067185217087
1.03041522214848 -0.443230726442426 -0.299672712594287
3.08599015581294 -1.16303576636528 0.814535008393055
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-27.3488413703724 -14.2524780507093 -14.6975066876612
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
12.9066204506595 3.86710159853949 -8.48024642712560
**************************************************
Configuration num. 258
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.107151860277811
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.88113308060515 5.981385379815869E-002 8.223794192094973E-003
-2.133937847539170E-012 9.78365881377532 -8.306184528808078E-002
-9.484277566096486E-014 1.709344490188173E-013 13.9843653360373
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.71644995431741 1.97812473863610 13.6413243284354
3.37972099894693 1.04953262268154 5.44603719465473
1.59425584973901 4.28384494193341 1.63955598945898
3.95517769623059 3.36889655507052 3.53122739884671
0.598084654082955 1.24474514756406 6.97928709844964
4.06970607768427 1.10770646592949 11.9708210738024
1.20594980049429 3.71860565361001 8.71459895752786
3.91411553104053 3.51511506060782 10.3929514514842
1.30958558179146 6.80368071908755 8.360666500373952E-003
4.15410322539025 5.91199674136730 5.15385821386904
0.520318561596498 8.85194445336688 1.95814677862048
3.02986054507621 8.34955164064582 3.56231401795169
1.68036779986675 5.92756170106378 6.79556989893259
3.59109686726746 6.04465635704238 11.9879859105549
0.642106122073042 8.42195438182423 8.37270631297180
3.40083467808721 9.77590739622413 9.40208364161192
6.15168338816797 1.17791029760688 0.146673898620550
8.23123680138673 1.34746440680773 4.69060095865110
6.22177780352385 3.86325381853738 1.58414390224274
8.88046502311779 3.18003199122290 2.25506510464164
6.02710307137388 1.91883437137272 6.87701884325797
8.70953861742532 1.03775566883558 12.4297527951491
6.22132292624305 4.41345425057416 8.64986847473244
7.44298710731060 3.59576657774827 11.3720079789080
5.88318374922436 6.46471125008296 13.9044031499859
8.96613342621415 6.06137846726050 5.32691230520822
5.33883744038403 8.74610629388073 1.83391074439372
8.04197567620959 8.25380539233631 3.46813213313134
6.58341755905481 6.73465290959241 6.66157910601705
8.54300473323181 6.21662863830033 12.5824141235427
6.21370046577879 9.30386136940573 8.79347821784899
8.34579569354289 8.51021567603732 10.5791423500679
0.771847896214711 0.750313341709028 2.36583979524948
3.32435934641594 1.91003510928182 3.97753010771877
1.50494814958579 3.54148839715890 0.261924429892266
3.87858688740730 4.32671579956572 4.83411310694103
5.42702530020443 3.12120559774125 2.76120940225954
2.98723570080828 3.94223175672534 2.44101774682479
1.90851633683613 1.32326791552934 6.09808625522138
9.35994150463768 1.83042906408910 5.73614193601652
0.226294429140852 9.46812750956322 7.24094884135182
4.81098190716694 2.30630334482439 10.9869772371704
0.531401651912504 2.21109660185999 8.24070001291496
3.31173519762965 4.43801446294733 11.5602263611775
4.79472649027306 4.39769909088874 9.26887641192878
2.59368696553109 3.03779584298847 9.57833924452749
2.62443677209954 1.79621289201325 12.3775994505766
0.321924972577559 1.40818703926521 13.2007602232913
1.42712380308962 5.85603818642027 1.42055243780616
3.67096719158720 6.88424823480554 3.93413583424691
1.19949428700793 8.24259587489310 0.592704352815354
3.54443580730020 9.29742160203740 4.85647207525391
3.85642335973086 8.91148223909991 2.39615720106474
1.55800875294209 8.24132998198857 3.10145656916832
3.18359784234753 6.28418039612528 6.39019921045573
0.610465928802651 5.91225588242607 5.53427708218134
1.70464964240866 4.39402896440202 7.34902509392977
3.20920509414217 6.77543508794401 10.5855327595128
1.15711834497198 6.97841815225396 7.97268728002220
3.81989220261720 9.62616378418608 11.0012423788814
4.60445179106608 8.96682747871418 8.82326268813352
1.92288958276322 9.07808283936026 9.18978624486564
2.71898721201861 6.77690633709386 13.3089722149305
0.185538857260360 6.49199593070196 12.9246110822494
5.94328218739686 0.427427385947288 1.58928393234620
8.26086340845121 2.03144485004425 3.31109012258830
6.08677916360684 2.75828804217209 0.431597555391257
8.36746733883533 4.53651051805691 5.38292423561138
0.434183946410731 3.78603751489828 2.64380022613209
7.65249057802144 4.25585388513900 2.13350670042065
6.90587856593184 1.72575539899000 5.48722607100949
4.51370251714204 1.51867711694993 6.52761652724304
6.44324767800811 0.875040809053846 8.10539384357443
8.41761146213337 2.14142107735565 11.3224457327922
6.45893198020211 3.35168995408716 7.48447802927430
8.56405441811496 4.60846474657671 12.1052016942557
0.260881770190814 4.61108822211058 9.63234501361641
7.39646265994323 4.08354890470192 9.69851057596176
7.66126807367279 0.829176004681712 13.5966106704701
5.05338326061166 0.648743529151238 13.1127775984264
5.61436224654115 5.12606488319035 0.829184245883581
8.50808066859872 6.84803566909958 4.00399508164303
5.30649782846950 7.79397715872768 0.574610056110490
8.21541635785121 9.49598990582709 4.55487381119661
8.97063772827943 8.21201191266816 2.07720581991851
6.49396376300200 8.19784912189964 2.86635108467324
8.12526687781552 6.93021541367212 6.40132811753588
5.71567032458434 5.91461704370159 5.63140747929466
6.47340205006629 5.93795232237185 8.02893032558787
7.99521387231132 7.17470432538854 11.4246416554794
5.64625777510814 8.19749399530751 6.57271814945864
9.13400172115038 9.31729573275659 11.6838064386819
9.33673000391455 8.16120833567527 9.33949163377241
7.05580913756193 9.39825033218329 10.2297181206158
7.52705646368656 6.55799964356597 13.7708041858975
5.17054560638077 6.31125103596232 12.4173658936399
6.95808287819029 8.23090407588419 8.22034469609822
4.75191766614385 8.37954628116435 6.03049004480995
9.05886084856018 2.47155571695149 0.938805030496721
8.86865281377049 3.66819476932698 5.48832419845711
3.40285979354336 1.33993096549909 8.88478663390714
2.77238959775527 7.56139110830305 10.6382695907446
1.62508873979956 1.02509225558594 2.74999796529412
2.39381809358738 1.43880644764306 0.795381530064708
6.27575790023369 3.73096067053883 12.1293940973125
9.03154707107378 4.33197585201605 9.86686609764737
==================================================
Total energy (eV)
--------------------------------------------------
-775.896403615039
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.09497232227242 1.61191407324896 2.18423429297157
-0.784448217753076 1.58944231974437 -1.10711004540923
1.25297936713998 0.274887139627140 1.77725925173381
0.913441036826143 -1.41687348649516 -0.139671733397522
-2.70946654789276 0.188859849985490 -2.39262373580961
-0.863196873153624 2.58207353323741 -0.782234461469476
1.50789267537726 -3.71089923746169 1.55386912278870
-1.40156626715969 1.18872812814923 -1.92717824512225
0.317839428040012 -2.03801957921194 2.06364732204952
0.525348926423109 -0.675935994008062 -0.192818034494384
2.85415688027185 1.19333785336198 0.241680672932679
1.36970166422322 -1.49962256902278 3.33187516134017
-1.22907333461752 0.463531549730314 0.954076528410614
-0.830252324025669 0.414002325586936 0.696685726082581
2.08110875870889 0.596639444749219 0.911524754284062
-2.17971947220881 0.294564193703854 5.933643925903446E-002
1.40024812610574 -0.132342706421854 2.09969616567217
-0.113554515480352 -1.55988561270990 2.85620016882055
-1.05698282685067 -0.102684799384343 -6.821879503808005E-002
-4.688638290611367E-002 -1.66567605798680 -0.206854463446615
2.57909918061880 -1.39779157664987 -0.331565184995526
4.82295453177135 -1.81690036853045 0.478558591815351
1.58982304489032 2.47243880761242 -2.16931007265985
4.19705535911073 -0.107272635942837 -1.62480966864454
0.714154781423586 -1.21893325749788 -0.520762042666258
-2.88429417272654 -1.70037952831999 -0.627589193813917
2.21644868248408 0.626966479578585 1.39790186665237
-1.72148712021833 1.03251446527551 -1.19032459162175
-2.81267426898832 2.92259352227785 0.922078872943853
3.585925268100795E-003 -1.10363015127909 -1.17640848758435
-0.296032942997994 -1.44501357848069 -0.279175347499986
0.437357243761204 -1.29621839125629 -6.187467155039755E-002
-1.45419495655214 -1.86828899222864 -0.855384886082566
0.774913222189242 -0.494489033947670 1.50071134823754
0.212653494122886 -1.40899239565843 -2.62957034793953
0.495460624403747 0.292715093254415 -0.182467911831945
-2.05607662921499 0.776734076853187 2.25604993410944
-1.36331076329249 1.00036611435657 -1.89134618024750
2.31055654979014 -0.393360628052667 -0.288357953394803
2.04384468182185 -0.107441954069853 1.83501510292166
-0.194863245528442 0.941860639671540 -0.877195310673918
-0.273250146514689 -1.28693623819579 0.752948481715834
0.111928537465355 1.37214764377567 0.636625544063421
0.797564756603956 2.20517012468407 2.00641809949914
-2.13384592878748 -0.840974697705682 2.16633715848646
-1.87846901429706 1.39603526858564 -1.18608412850191
2.82498947031197 -0.357573234228512 -1.74195436134247
-3.38153209500645 -1.06365631635748 -1.04255138720987
-0.487705176488105 1.21337875799537 -1.63080455484121
0.314311441504084 -0.437386227228200 0.232002910460349
-1.08405134649119 3.57939416165966 0.999060865646466
-0.747851496535799 -0.573875160683563 0.558999203531609
1.54060466131835 1.31943693909662 -2.69277273006079
-2.31062920225628 -0.109758566353271 0.765650159605507
4.346227572448381E-002 0.546546700829833 0.253645673188238
3.83212746536698 0.746028141446649 0.939134632243183
0.119571919676870 0.605035244436441 -0.114264606501172
2.06258494847766 -3.87078158309013 0.181805277965740
0.943838237444055 -2.08061841743495 -2.39480340040387
-1.14532962390695 -0.774538200342602 -0.582876062536144
2.33458756762965 -1.33234551483951 -0.820051242415431
0.473192318316841 0.301991148025171 0.229392040109641
3.25292671687838 -1.97514573139988 -3.31739020173426
-0.455318408787847 -0.495074286928024 -0.113838393997254
-0.182896030819354 0.627157068062501 -1.26930487923683
0.921079799842922 1.88097743711834 -2.72757532226316
0.434891202536456 -0.932243647062651 -1.66561925382175
0.407951423654904 -0.614399060447558 -0.213458539949171
-1.42754614638377 -0.309493083838792 0.947952564836135
1.68075425937505 0.435873950343051 0.140768579047144
-2.67409963121166 0.464642922186371 1.48502165510906
-1.40859154091495 8.153514619243010E-002 -0.897041618601343
0.262811708973605 2.17535530293272 -1.26143713061055
-2.47788113941203 2.38237774022317 -0.553980015734265
-0.912846098093326 -0.589442473288131 -1.10213997067070
-1.18691988229967 0.558353354286801 -5.580079052213878E-002
-3.86092216106878 -1.01867004892952 0.919362135311845
1.10545571628719 -0.865679704745023 3.69505785609585
-1.37169851076077 -0.133379980421377 0.474987009782369
-7.370195030671631E-003 -7.781049963604290E-002 0.347075577608605
-1.01016763158619 1.81313455023115 -0.272345455626536
0.313720515418661 -1.16051059958724 3.468762968011867E-002
-0.362969120461963 -0.286931841606125 -0.770087330547732
0.422238637912299 -1.50049657460835 -1.67732462067080
-0.428188831683373 1.92913410789086 0.374525694011424
0.132388337499016 -0.351717832552190 0.968908505811017
1.18102611879314 0.721446920867864 0.608160591603258
-1.45625444638829 -1.34105402977869 -2.64825944393707
-0.303300633151779 -1.81716392322909 2.17945558896312
-0.474490138471999 -0.552861198260033 -1.61537208971007
-0.777485110087072 2.217941508782799E-002 -1.30454215577624
0.678100246879556 3.53240976537684 1.82234623502800
-2.18915992137986 5.559591174697647E-002 1.50679215490865
-1.52662151652029 0.333086931860101 -0.377712036646592
-1.15438491874945 -0.277340981520293 0.962736506497070
-0.234931418122266 -0.547278020665591 0.463975730784087
0.634027395888073 -0.540915630613025 3.580608927616041E-002
2.57856462481013 -0.836848135308148 1.26880619690182
-0.292895029564068 0.497461527534471 0.694208326881627
-0.285468560252335 1.25741857686586 9.961491998968708E-002
-7.857592863567209E-002 -0.544992275043052 0.259990783090038
-2.18320674345933 4.01462334824208 0.102129497677067
9.183070079487794E-002 -0.220684081582540 1.867816976944431E-002
0.506289171978833 -0.824166616809193 0.395384416560091
-1.23714363862557 -0.203273916220631 0.472560467430466
3.86850168317862 1.35187387124249 -1.52582864618973
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
8.13696873935394 2.32599652608424 15.2875459090194
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.75649343211806 4.25001759589076 -24.6469714946788
**************************************************
Configuration num. 259
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.107151860277811
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.87374328879342 8.254288117159625E-002 -1.012606495566060E-003
-2.126088787688695E-012 9.75895070465562 -5.098380828641877E-002
-9.457237267574156E-014 1.692976320510401E-013 13.9604752214919
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.68872403503046 1.90257580821163 13.5718142434188
3.30509716198169 1.06439198614488 5.44529013529590
1.46978482543047 4.20831017603188 1.57971886387454
3.85629387232214 3.32089517818485 3.47589713398562
0.565156609322736 1.20008826381296 6.95743421206441
4.01519856248467 1.23193481418541 11.8457806733750
1.16102322235342 3.61679154022843 8.77236510515910
3.85467428299579 3.64645703018072 10.3075824563340
1.38080245249719 6.85230735851679 5.843483709101902E-002
4.21408038711271 5.87722692795980 5.09118513171012
0.712340873054939 8.88464984537052 2.11214174048993
3.11797120725432 8.25393917445179 3.67742032186086
1.72761459222286 5.88127427075497 6.82443569098505
3.60110735294572 6.09867448228588 11.9153539301391
0.678658699985011 8.35837867850063 8.43856125901813
3.37236328047625 9.63112769845193 9.45158471616559
6.19241251779799 1.16750501020468 7.088372712822062E-002
8.29621189117783 1.30746872476477 4.84725915111493
6.15913460031534 3.90363561969914 1.65447060034861
8.84293260721643 3.15170845427243 2.20935875574527
5.98266805213152 1.79294850188911 6.85272821870861
8.80409189434491 1.00160145205901 12.4065717716915
6.32701515025558 4.33018681584231 8.67776524489816
7.58835599957823 3.60708797235625 11.3638966256010
5.81273688197315 6.39865026491792 13.7725953069665
8.92587384393023 6.07424087016893 5.30975048043356
5.41062966933529 8.81164974396753 1.78768682291459
7.99823219221644 8.17142581616428 3.43996007023380
6.56526229244791 6.73098746272477 6.72996541965736
8.57126392268749 6.21760327303519 12.5466463198123
6.32233451239254 9.27951220198632 8.78398689240457
8.43892338730087 8.52372726413641 10.6654283712083
0.773303634021018 0.794247268917760 2.17790396975159
3.28716764208984 1.91085499115082 3.99592515891216
1.42152426498510 3.46316465398065 0.125242718419623
3.82063804566936 4.28645439045464 4.77940826716413
5.30643120770236 3.14592003999389 2.77943932207904
2.85684726185498 4.10355283388713 2.50453630222707
1.92324395198136 1.24037268912774 6.06338710629546
9.35608819362885 1.78389680850015 5.92818342676766
0.224059904903212 9.38337425056867 7.22331103009919
4.77980452719064 2.33569154951694 10.8624046955950
0.498043601660190 2.17066802552810 8.23290062446841
3.51862009379576 4.47310726087964 11.6826325150975
4.79609299982539 4.29305059689302 9.12635147378001
2.59611571591814 3.28103127324278 9.49994730303845
2.53324411154050 1.86029527014838 12.2701213150091
0.224097624485224 1.38460025835412 13.1864859887936
1.41570683809306 5.73886385845014 1.27393556644221
3.82029803146047 6.80822211246113 3.82914708860452
1.19244934426040 8.36333970467431 0.545962788367133
3.41667619838348 9.23276922475130 5.05943842686607
3.88669559827041 8.87877703925775 2.39607406003131
1.54424035247533 8.17648973342952 3.35572303597729
3.23516450907082 6.24871068968076 6.37520751151057
0.732249794811241 5.99617568047586 5.52890633810286
1.72210272336857 4.37409674831900 7.41881019549559
3.32343779816479 6.77691760549882 10.5232588730768
1.31904314959288 7.00789600718985 7.92104622964125
3.55023441948342 9.58697556744027 11.0661573150642
4.68606509086543 8.94324476812149 8.80786792889490
2.03371127692736 8.96046782106324 9.13494354313359
2.71882604121464 6.62900628530447 13.1866545240102
0.244370999781440 6.50645148182296 12.8856906498834
5.80966185767162 0.562805350280582 1.53937355561411
8.23858551220867 2.10250175223641 3.41905127227711
6.25008810441362 2.78544880383369 0.370494928178146
8.37897516477869 4.52139703607298 5.21972363789615
0.417356758682427 3.74622390287605 2.63049483095156
7.64305564925276 4.26195378828993 2.14322226159385
6.78912750506916 1.61893971172314 5.43814603362973
4.47073018931990 1.56981931358714 6.45016415899090
6.32927523982647 0.981903281013870 8.16770086312751
8.33390741942336 2.08079364369696 11.3506599299039
6.33383733106423 3.34592687737953 7.36418201817918
8.52621328186607 4.67455792789342 12.0351717106383
0.248262520580587 4.63212875755034 9.52335667110577
7.33314846902859 4.03953858217476 9.75031609886725
7.60015234204340 0.662754875753231 13.4278672048434
5.05142404586408 0.693192800235748 12.9427741192380
5.50524517032604 5.15734883319196 0.836807736331063
8.48834753045269 6.68642727505409 3.88174270063401
5.35483488505605 7.75472232191963 0.514194404586083
8.38538813121107 9.44458983073858 4.39137022933872
9.04189057224758 8.47469119669869 2.14352776206946
6.40759998084773 8.22011179216709 2.98396164730853
8.19006510450927 7.03304092897083 6.46674177419220
5.85884508379288 5.89634691689475 5.40096070206853
6.53926448778650 5.85291322530988 8.08570233896388
7.96552910585854 6.94022287907955 11.1196049194455
5.66445898796745 8.16811941011670 6.44844599315903
9.30908176145295 9.39349155021224 11.6453175322059
9.34385077731082 8.20776892564088 9.38060697822987
7.13913520672915 9.33749930415636 10.2332556748360
7.47498238410521 6.47802711366399 13.6750704657360
5.20447501230819 6.31090783298337 12.3013984876564
7.20554329933788 8.40815522558607 8.05354525437032
4.72497121767143 8.35137242547226 6.36674038157553
8.97882160113540 2.40061155538743 0.934602173282701
8.62701426625181 3.79326936763376 5.66051823139016
3.39420583511819 1.28080461643437 8.93798114954659
3.06391719623213 7.61758145080822 10.2652965326251
1.55831294380868 1.11182412980359 2.70318459746458
2.31339993375509 1.11522828293787 0.689254316555675
6.32771826970089 3.65610386904476 12.0818403599819
9.27375721332738 4.74587238642419 9.69017336914322
==================================================
Total energy (eV)
--------------------------------------------------
-778.071621575651
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.49513960773572 0.673522972071370 2.62891955680194
2.67365590835823 0.342478359532443 -2.10601542343295
3.82135389129113 -0.416504694939075 -0.259710169452210
-0.522608521887803 1.12219480755945 0.613900819239289
1.18532185473386 -1.37153687491444 5.184712217048743E-002
-0.567912301415358 -0.226793613587461 -0.615668716711003
2.23927919273231 -1.44499929167580 -2.22879583909448
3.12432757901154 0.338803366650420 0.824051883914326
-0.632509510995605 -1.45395621835575 -0.284473415936389
0.669151532181587 -2.22058428317120 1.00019655213377
-0.819841494005645 -0.261637514037089 -1.58140781583226
1.54571075916367 1.04501490784938 1.06658473702774
-0.277135166949613 0.211028633027440 -0.103474976702287
0.602847308844377 -0.296281050277885 1.23415977177897
1.55169650856303 0.843764813520432 -1.65756756470410
2.63988397508324 3.32835159932725 -0.590078732455943
-0.287997507343899 1.58260201708636 0.198088245553784
-2.71240857796238 -1.26212320213675 -2.54103635694029
-0.277422766729294 -0.859003665599550 -2.88184727301952
-0.761554401166514 -1.90083984980786 1.99391099100624
1.60653288236505 2.86992222427662 -0.669523702785947
0.451264432248653 -0.567714689627836 0.935385488247953
-3.59776649466889 1.10255034320478 -5.50250349262618
-0.627353538319098 -1.88856759154703 -1.15424359806719
1.89935189960645 -0.403983300049409 1.26096743118491
1.27891278137268 -1.24343264959512 0.444031526545219
-0.461813644734322 -2.55337511749798 1.20369658354339
0.614367841997941 1.33311293097409 -1.69142017117102
-1.66376217466573 0.665797374183358 -1.94613250284405
-0.213965400168481 0.476204004437495 -2.37579508581404
-0.858583818562089 -0.403256287142120 0.221532378391611
-1.07887303744796 -3.76472214673457 -0.639083775470584
0.886672096941225 -0.935622618092948 1.22407302981385
-4.148206884320906E-002 -1.56278525373818 0.642674153603326
0.516329729650307 -0.497862879449533 0.460420859300903
1.00965095434702 1.14417488103809 0.475498474045297
-0.255559830140061 0.432384833323587 0.425255471579047
-0.748894106754794 -0.667286971984359 -2.07182281638691
-3.07400409861398 0.836082307154563 2.33301160149126
-0.958202920901280 0.958714828922153 -0.882391515853923
0.381838817560257 0.374680755177480 0.749564309407921
-1.62268971031279 -0.308206111972688 0.259803018240231
0.497007714899581 1.08996131219188 1.24292977159678
-0.193715572906096 0.512679202669245 -0.486329165758393
-1.17752875818883 0.214931516425362 1.92704957654224
-3.86629159382954 -0.860868508014478 -0.632857635687195
2.94609049612396 -2.229756084144717E-002 -2.16595511004954
0.100000008442790 6.710895745796336E-002 0.524061582280020
-0.825102625192978 3.32998040481311 -0.977106790654767
-0.225280184365100 -2.964589792451683E-002 0.430245786360268
9.123962150722582E-002 0.917614945137492 2.21978110212179
4.473406200784434E-002 -1.55847195427524 -1.53291770984750
8.975587143952909E-002 0.447461654772241 -0.335616225225624
-0.549589738354593 0.605002828124682 -0.566608227191521
1.14889528829531 0.314059838739859 -0.700750421533182
-1.66771207320657 0.166195620184846 -5.263007919655670E-002
-0.603924967828386 1.102347563295954E-002 5.076714259084172E-002
0.395280358344839 -2.71458721264128 -0.329380620839263
-0.232935620871959 -1.54239498444237 -0.765532943793553
0.357075984523454 0.657002709226200 0.318110982161674
1.40588553788813 -0.928286009132571 0.405163373701562
-2.92544262512055 -1.10092888078108 -0.221862320299699
1.67690722071610 -0.195490129071098 -1.04330665540839
-1.24692904501768 -5.640372610433547E-002 0.294059862796092
0.611421941419031 0.112542266993509 -1.10459286692975
1.57945549014466 0.813229710697814 -0.596451850447336
4.277366342046141E-002 -0.329163011800147 0.329455035226796
-1.30576295927147 5.55518954149909 -2.62090838770024
-3.14581318168746 -1.12631784039921 1.20861152505892
0.520291484845013 0.452583307371218 -0.130821321959725
0.501667400518386 -0.662743006824856 0.813816754831518
-1.84024925612604 -0.394936465544848 -0.501667832347998
1.02239410033446 -0.360801955620906 0.571346233096919
-1.17200373897996 2.75486284213561 -1.20178668132457
0.232927711303813 -0.661244846629200 -0.231463186868605
1.50756147697038 0.154856535194046 0.816910330368715
6.52126707332244 0.274450942261062 -0.372569883789001
4.08311303263628 -1.48359133218214 4.69848486703460
-0.183129522012770 -0.401774081232212 0.475444567533237
0.334720517647224 0.706433322244547 1.13428992186453
-0.379741558833670 0.194914398630453 0.378306091900636
-0.253964451950738 0.675535691551330 7.185428669379407E-002
-0.214942434414233 2.01330521079104 1.19441367731036
-7.294799767656132E-002 0.495612566315941 1.15535961794587
-0.708265969986485 -0.139757933894977 0.378563402881971
0.748683600697449 2.621056793148633E-002 -0.408934476790772
-0.642319409034909 -0.875833136430904 -0.596811264692861
-0.776549477869204 0.339175288984495 1.09453711217961
-1.385666843401557E-002 0.378062825898955 2.777836147612476E-002
1.67191289442928 2.02358939968626 1.39176500953475
2.29090300010294 -0.664395246193021 0.738027721075328
0.449040366789993 0.240121301799313 0.879901520356566
-0.488797383072761 -0.227245288312159 0.399850996154193
-1.94354386001267 0.723862950561898 -0.499102134427530
-0.552501456311749 2.944962955895824E-002 0.689024077059802
-0.762531498674211 -0.130708151435746 -0.217393451627039
0.220658712395809 -0.412600924275686 3.549317673254537E-002
-0.660061851873937 -0.423028369060171 -4.625851657407525E-002
-0.193837655537982 0.433745430674698 0.470928753706317
1.79938178535254 -4.28650192523234 3.04740119888476
-0.215272944977421 -0.893375711882227 0.322390104142487
-1.07505745235577 2.28581417320133 -0.418172732141712
-0.562620542872349 3.235292743678841E-004 -0.362868545903554
0.347882322159682 0.193534919278297 -0.432091429191734
-0.132021539942647 -0.213393503586309 -8.700769717068214E-002
-7.57308846973747 0.295470468754677 1.44683754191656
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
18.3785201997777 -1.44328002738286 -0.934086374284896
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.83325226677050 -5.83085981006651 -8.95356851512008
**************************************************
Configuration num. 260
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.106236272273309
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.88208641190775 9.871776561254658E-002 -1.766005241639355E-002
-2.126045923350386E-012 9.75370779690310 -3.682062845833305E-002
-9.449432347142032E-014 1.688747181136991E-013 13.9541923385526
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.68794241283414 1.81837862212379 13.5852749060666
3.27313807355846 1.00520397860765 5.38498013818737
1.50918585624804 4.20291270122127 1.52498104653338
3.78720510929590 3.32369962431422 3.48949970396482
0.543680514819030 1.14140195359189 6.93408819388956
3.97697670680354 1.29774031479364 11.7784841370624
1.11324502452262 3.58032659529412 8.68801146737496
3.87611719754287 3.67005576280262 10.3081159235804
1.31567552302536 6.83148931862997 13.9212809768123
4.24022198471267 5.80210600881386 5.04361382758488
0.686162467419950 8.88432259457488 2.14303929963331
3.17638685245477 8.27226061718471 3.66897412968829
1.79727815668661 5.87874603263966 6.76740910622805
3.59816004760855 6.10455696094327 11.8363421727048
0.751769041516515 8.39070559903390 8.47091702146191
3.42807963279930 9.74961428778275 9.44935401204225
6.18573577502574 1.24406874697449 -1.297730392659165E-002
8.20500853808001 1.27109071684048 4.85472791706653
6.18185141552943 3.84913253979079 1.45283415873504
8.76898203736666 3.01694318005461 2.27733516736142
5.91013224412360 1.86667583906381 6.83841299029514
8.83949794394965 0.991053721654161 12.4272468249068
6.26341192802984 4.36738369603568 8.55737954151977
7.57877479569722 3.56223931978663 11.4728222043037
5.81128247599099 6.39451881609665 13.8486672693319
9.02852663089248 6.06775349721443 5.37095154351897
5.41621941105395 8.73724326869974 1.87263543374737
8.04600204660539 8.19479290069234 3.41500233300942
6.54248914285433 6.73956086505363 6.71455709230390
8.50038768505317 6.25150063977123 12.5096695142334
6.33967220858921 9.24878063890507 8.72589129264019
8.41305234494281 8.47590688285480 10.6097827159981
0.840784921074277 0.690915058036437 2.32566217368489
3.29612649746060 1.89544287421441 4.02303048080323
1.48724776234927 3.36903790328640 0.179438150330140
3.84807781023329 4.29897448873772 4.78391444693955
5.35363812892194 3.18982539672769 2.84620577373712
2.83750660628528 4.08648018471015 2.42785638305612
1.91358458429589 1.35329005420312 6.08527427759971
9.28371538082249 1.94283721366115 5.97250875461750
0.278580213062257 9.33895336423821 7.27007671574609
4.63741962995654 2.32599815004974 10.7709350956880
0.581162795197546 2.06119047020544 8.33137750623265
3.69599874011832 4.49912223270675 11.7541187615457
4.84427243653827 4.41351654570204 9.27159807431995
2.45528164677919 3.28948164219388 9.54258811306210
2.55313271986963 1.94067580450312 12.1399555593302
0.281473412351559 1.37696005447092 13.2223250496020
1.41723897109324 5.78447716428508 1.20064977672431
3.86924018597674 6.76318928575780 3.76421825190693
1.08814970529982 8.29333282636685 0.641021444642139
3.35057074550999 9.18482809899035 4.99231874732601
3.90262773793334 8.90168603155557 2.38953617673959
1.57776211205462 8.31319638063928 3.42274169982284
3.27435350825738 6.26924256719520 6.26598323679018
0.720670303694717 6.07435956143752 5.54396529188266
1.74634379138857 4.42294576468433 7.46103918907931
3.19884557892557 6.81129292180925 10.4157531077748
1.32519065415626 7.02395363915731 7.80489001041888
3.51351298658932 9.69074167954264 11.0428902523019
4.75571304237912 8.90697757760209 8.89924629732371
2.05135786294345 8.90210397338147 9.21341399975565
2.70624893335697 6.49665420539308 13.1221390669467
7.292955136470601E-002 6.55043752348801 12.9673149475187
5.93516857739134 0.513594125191379 1.40097181218309
8.49253843337640 2.18441251144629 3.57797682572838
6.36897217730335 2.77757303394457 0.284011964813339
8.57972704725273 4.53997085895268 5.20765159791745
0.325415718700734 3.71027725872901 2.60308043613883
7.65456973314346 4.22118471294196 2.03762280813157
6.86993046186937 1.51330659237687 5.59339157080460
4.33305067362609 1.65459888034212 6.46019526779617
6.45016710780669 1.01664718524380 8.12144172934962
8.28349295382026 2.12977307326813 11.3429033901457
6.27805950775695 3.34001721524160 7.22768074180295
8.66471610448301 4.67762696638663 12.1219759716340
6.650411510445686E-002 4.65064194910355 9.41757639015662
7.41607857118666 3.89985963552112 9.76597040401428
7.59084257468836 0.694602812295182 13.3941262731013
5.02043762278456 0.765368038678142 12.9420658785827
5.46974000041803 5.10504280427163 0.761991845535367
8.51940876920596 6.71843034057337 3.87141269971089
5.45102890548404 7.75157922724728 0.617957635789747
8.43505129176904 9.37042861432118 4.54083912561669
8.97332293109499 8.58989384517244 2.13922450258973
6.49561261117256 8.16242130933082 3.01359094340605
8.09168810452065 6.92793325182195 6.38875725687802
5.78394576694165 5.89497163922383 5.53082610615102
6.55676187213964 5.91436732305549 8.14177059026776
7.96563640130205 7.09984915703558 11.3188439772502
5.70192896982474 8.08612761723045 6.60412087511975
9.46847700039846 9.35778654168524 11.5798256454234
9.38752147055625 8.16195086081515 9.34675054439418
7.06137718829859 9.35061650829778 10.2174255559793
7.44171994370342 6.48714447400974 13.7176546064783
5.19434060948869 6.29122796849613 12.3165765432241
7.31638309805647 8.37059665276069 8.00978916327295
4.77282540276762 7.90855475930809 7.00763240710664
8.85299482662078 2.30858273792511 0.967367522875550
9.10836147912063 3.97307876269641 5.98916246353148
3.43678716081765 1.32026715138575 8.97712609375085
2.32617959561322 7.61101768885807 10.4608517472060
1.56529366732718 1.02074529565161 2.96796383526931
2.67016225789803 1.08307257025150 0.351092166945493
6.25792531717880 3.76381610494943 12.2031576315361
8.92309643162078 4.41489237756232 9.37455125467501
==================================================
Total energy (eV)
--------------------------------------------------
-777.954958308310
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
3.57914636391196 2.89876788748186 -0.998104153337333
0.967349979351326 0.918388067294914 0.432475687325334
-1.41666015968616 0.782195469336757 2.27948622807930
2.04725314862545 1.19121318468601 -1.42664990368286
-0.386703207262115 1.51680661684316 9.975330951884064E-002
-5.975297367144012E-002 -1.26360065342323 2.27118239694643
-8.304532186526262E-002 0.732720866226705 1.14589963985244
-2.29418435371929 0.756042099590254 0.667730822087110
0.652056060349116 -0.607228917288008 0.698006913028458
0.462123125618992 1.18231721924696 0.226045135487888
-0.889149714618566 -2.84716038856750 -0.714456343661716
-0.354105523496651 -1.75343816276781 0.154409431392942
-1.18749137074508 1.09964011839166 0.793000118891156
1.19860049275021 0.833888513440051 0.591737848328577
0.502014663295645 -2.30991691650839 -1.93169998941646
0.502864803106387 -2.12106214551397 -0.624932992956891
-7.768994509505993E-002 -2.25375384467746 0.653731079736752
2.82962798367206 -1.17945905879978 -0.121501638175671
-0.617931829283394 -1.009615767228228E-002 3.36995117109015
1.74543240467391 2.10064900754245 -1.15578809961755
0.393130907122994 -1.76542695568544 -0.211589629803626
0.805496205171298 -1.09978944450071 -1.64225084063776
1.79638096298096 -0.868676179404584 0.608823383526898
-8.273331933241833E-002 2.51384815300414 -1.49104171796115
1.26767222315814 0.237778326148396 -2.28433979764848
-1.75354372805676 1.44192812277214 -3.59254377031062
2.35063954405502 1.41975229780006 -0.275916529326553
1.49763040432370 0.196537256166350 0.596657041261332
0.470177115441522 -2.28127977678695 -0.245059402973369
-0.401283673610140 -1.98862408477055 1.96868237320811
0.962342487950611 0.899620982275035 -0.255479258119262
0.654017866590241 1.02644687115543 0.140868344347100
1.72910071681554 3.10858702699822 0.942290920911512
-0.281025338468749 -0.999353734710005 -0.649958055269379
0.498380550690718 -1.12323072936742 -0.790312375356319
-9.710494038845374E-002 -1.48515692399249 -0.297791479713755
-0.879222950269312 0.969730551720210 -1.62131113589470
1.00310416535299 -1.01408257408477 9.550635501552007E-002
-1.73349745251600 -0.330325537969304 1.05036778682673
0.150026898369544 -1.56353187690901 -1.217112632894026E-002
-0.166933254377064 1.41253107649588 -0.734257498960190
1.49266049077952 -1.344200537807890E-003 -0.807654208925916
-0.105662068700684 -9.877453013816633E-004 -0.920302491356321
-0.794521202735223 -1.63259317809535 -2.32478003948560
-0.825788960687784 0.115634308475114 -2.093295230030057E-002
1.47383478079048 0.369112606180187 1.59416569177944
-0.932431404488447 0.596348137665582 1.73831042295776
-3.68870124206626 -1.49008857932010 -0.593585797451575
-0.561480292725979 -3.196596167501256E-002 0.227913498196680
-0.354243826996144 0.774289882692452 0.569230169885241
0.998628886998960 0.647385683241739 0.457467426606479
0.912122772706332 0.284728750970886 0.723429286654226
0.259278152682711 0.720363233997707 -0.327609615007083
-0.442583946352135 -0.645592263694028 -0.822700050561811
0.306825619762016 0.301394832215123 0.411345932679865
1.29020023209597 -0.155141286053868 0.261781417172823
-2.128790792316016E-003 4.005397683259364E-002 -1.62759746698377
-3.20280095935732 2.41316634634291 0.848819041950516
-0.133172758038960 -0.158297387971665 0.327892687968540
0.448328618933553 -0.792594858022138 0.277012094588446
-0.635340306496470 3.469891937982592E-002 -0.124501993292860
0.783733548544797 1.18559293390383 0.758587514412948
-0.715379425419996 1.17702814045768 5.757660724883886E-002
1.07966630904560 0.612120270669998 -0.125154113946353
-0.759640832766151 -1.80773573625919 1.26432376775996
-1.05731462514467 -1.41641005709488 0.582831365595180
-0.440415121868826 0.616603312814858 -0.469603178342041
1.56105260259601 -2.79862741982211 3.44738499792690
5.793067393132664E-002 -0.115088074725519 -1.36352386490617
-0.367533606682458 -0.429060233747182 -8.742568975948321E-002
-2.96593564706690 -0.122781671296850 -7.297008130552501E-003
0.886216539617550 -0.746450247049462 -0.251476384732969
-0.548166635822270 -0.829226863037571 0.118375937730330
0.882607065563066 -1.29372877126400 1.07644302247823
9.487209087475823E-002 3.62670320578878 2.07356480344516
-1.37899228408620 -1.49357137318707 -0.722975609119277
-1.70086297587789 -2.15653646356858 -0.778541758157957
-1.07982185124739 0.603043935031131 -0.532626246269940
1.04609569728201 -0.674984932965482 -0.454666019706183
-0.916272722497944 1.13660008921756 -0.799002372626323
-0.983271510861981 -0.442180497933106 0.837209567168365
0.641546920891490 -0.189546689179840 1.55466687275149
-1.07882402202119 0.793011301709586 0.307872111248991
-0.661059100887278 1.47247313085132 0.167598560480902
0.630598520917305 0.279703307641535 -0.211061942230849
-1.90736349741121 0.821932213662889 -0.769857373297222
1.04693013268195 0.368522825996556 0.390061954114148
-6.397681985053091E-002 -0.634993443953752 -0.254596409724127
-0.255500268583321 -0.244666077578496 -0.461654452810394
-0.598712980906073 1.48365507971818 -2.40212376702144
-3.06432889577077 1.59690831483424 0.930526595964520
-2.48661299825531 1.45054286297782 0.565573317301989
-1.18985320094933 -0.378225169022358 0.927348691965090
0.609593399109879 -0.644560653685591 0.237212476228701
5.501187912985709E-002 -0.444709785570604 3.430863498491087E-002
-0.198844980533971 1.11062226679349 0.836715045368877
-0.219557164107758 0.348466573084268 0.743422477203947
1.40483554180818 0.598186691160589 -0.889758690146744
-0.124187390673161 -3.579214460992656E-002 0.751657851397131
-1.94580392989733 1.23170317977817 -2.96812966474685
-0.298428056872970 0.485531676105901 -0.761204607342238
3.65266917041585 -3.09267351164884 -0.311251118974809
-1.35664688267306 -0.433368353928545 -1.32718413667576
0.143094458691678 -0.733666562884517 1.10154952483044
0.871422098394651 -0.346140000065669 -0.795761979300938
2.09929342950781 0.714527851737728 0.433446983676778
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-6.45105380716615 16.9545451450522 -4.06009784660770
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
14.1692181397370 1.49444967150155 -10.8904139429949
**************************************************
Configuration num. 261
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.106236272273309
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.89127002765001 0.115700157766859 -4.246713299815694E-002
-2.135030174685659E-012 9.75442492918328 -1.760064360366034E-002
-9.466185012698531E-014 1.724107377964263E-013 13.9432713572696
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.74330981521620 1.94011685324733 13.6051966378674
3.31032082347898 1.07022741073853 5.31273239942054
1.50828378630485 4.31278448369968 1.58213733545123
3.92026792595463 3.37395111292246 3.40021992970249
0.540053237092583 1.14784008509459 6.95692728159270
3.91105945363142 1.27710580138270 11.7712025723687
1.13950938330477 3.52182510665395 8.68184037323080
3.78837025126686 3.72807295056636 10.3733841952928
1.31451364932260 6.79916909155536 5.820688248128893E-003
4.26668819189029 5.88336369527880 5.03188401569869
0.616172406412083 8.87049491143181 2.13624426910326
3.14086852873663 8.25800497352698 3.68316624939474
1.78192238879660 5.90805409483523 6.77639202054747
3.56413053136809 6.09367504626585 11.8113114408238
0.860939294489153 8.36479015076980 8.47308556979297
3.50238492641493 9.687876491174831E-002 9.35886761266405
6.20155090238264 1.22638915070786 13.8971200188583
8.23629048264518 1.16758486994501 4.93802257894650
6.11905389584002 3.76914633489681 1.47539705225661
8.75467479745261 2.97506934774640 2.30671202182526
5.94570094212096 1.84893219908727 6.88296008801148
8.89962374902182 0.934416920531049 12.4268690926824
6.25000229739459 4.31928871421496 8.53892049641372
7.52936243202929 3.53273001362932 11.4272251698965
5.90271636340189 6.37670109822569 13.8543843496419
9.01049952873559 6.01899480548368 5.28236740659455
5.49431577958282 8.76706678880701 1.88352955750746
8.04395862995234 8.21577814123316 3.40931078135939
6.51361395900442 6.72701790895856 6.69834728991309
8.48384190783053 6.27036768715226 12.5091060351642
6.44848622292503 9.31463594710218 8.77920127553022
8.53613082835656 8.58639777359000 10.6040124362251
0.791016013398914 0.803050926377056 2.28033090137451
3.43606361242088 1.80117581538537 3.86197779857866
1.55529851451506 3.38626213688334 0.240732134354268
3.87197217688301 4.33221280802627 4.67941100231457
5.32763841186655 3.25573449555776 2.74264283135127
2.78635515168409 4.05601255259958 2.46349771177807
1.87477694346146 1.34301728330416 6.07672002369490
9.24113630765178 1.86774953164606 5.98043643863061
0.344641281130922 9.36500046166000 7.34345462528741
4.62707930121131 2.34108055878514 10.7685296395420
0.608178320389200 2.05938319690041 8.24831655810605
3.69234071173581 4.45817418093024 11.7236873055016
4.77453079521167 4.38476272096957 9.21105374179321
2.44658594131121 3.33202567493203 9.58881339295495
2.49690633172563 1.96899962106639 12.1492950964665
0.248074542367854 1.32909127289391 13.3474787555869
1.37777039679518 5.83948648488302 1.27893177925402
3.92405721858728 6.90441610799855 3.83513263221530
1.15034853850461 8.25804341297722 0.767687033121847
3.41095403915300 9.19332950395319 5.01971639899464
3.97638028112048 8.94132679168222 2.39387365613440
1.51949153151149 8.30009153709936 3.35928742427271
3.32438560291101 6.27906476602552 6.30274607334398
0.734586424025494 6.13262314890839 5.50906134516608
1.75151795595793 4.41771777404037 7.39838515177525
3.08843307783285 6.80280755538934 10.4668182504388
1.28164698369558 7.04193679388724 7.70037427866363
3.61861386857007 9.61856174121539 11.0461320540944
4.73424098608166 8.82551919534874 8.91248679679354
2.08118619505390 8.97609223279886 9.27021449754604
2.66479971973922 6.47049641705397 13.0849008570699
5.444453614821025E-002 6.60694989020341 12.9573180660233
6.17261758197825 0.379110285656384 1.40061030737338
8.52548948783112 2.04366437134292 3.55530498682313
6.25911424301431 2.78986577505863 0.174737290401819
8.69459322625392 4.43128559471064 5.38218844092738
0.231596914433485 3.62712282140047 2.36690685865973
7.57089680230915 4.14321907982816 2.02448661452636
6.72398358351396 1.51682185284182 5.50347068195905
4.42693686628782 1.63036618671568 6.36030670940405
6.57775240034808 1.12471574315576 8.14955222868719
8.39725099724247 2.14024424391655 11.4127858034481
6.24892937850916 3.44036119971213 7.16930528011839
8.56135430569121 4.68003727987529 12.1308336619325
3.736823228160769E-002 4.51718309468628 9.28605370602251
7.46948448281490 3.96141858294322 9.54680337543042
7.60757916809521 0.664187592373381 13.3229548841935
4.95804162999868 1.03961214050204 12.8807696406423
5.43337256633956 5.07787939486117 0.764280343687172
8.53336556169617 6.79915050442415 3.97301744594398
5.46252822456510 7.74114375488857 0.720462786172158
8.38998441366010 9.36177306066240 4.58806388756118
8.95285932530887 8.57643677364076 2.12881641248822
6.52366000709069 8.25247094033470 3.05413649246005
8.19749895789095 6.93495845556239 6.32387695397900
5.79034142227395 5.84476132383667 5.50856998600257
6.64164999774891 5.89026635553010 8.10315249821778
8.02947337550093 7.13703568827506 11.2609525773666
5.70203120962719 8.24985188549517 6.74417542253550
9.34870494298973 9.47061041930336 11.5835731055838
9.45384841198854 8.07946560135378 9.36394502057482
7.14717717943462 9.39270547952568 10.2546866853772
7.45727742325527 6.55210082115557 13.7994336452652
5.05056451953678 6.37033433681583 12.4485469652158
7.52248327319063 8.55787596270002 7.98766012148592
4.81285463334468 8.06226225695745 7.12402066204885
8.66763027186455 2.13301305171192 1.06052443663384
9.04263754327972 3.51489765998864 5.68478596512299
3.41083665712311 1.33266496087034 8.46087235417727
1.97360614896806 7.62991079776251 10.4074693759400
1.41476778655157 1.25535015132017 3.02273577870999
2.54883481699813 1.17715929059156 0.697116515106609
6.17371667328767 3.65770230540386 11.9049303326855
8.89924579904968 4.37428622369121 9.27864692996055
==================================================
Total energy (eV)
--------------------------------------------------
-775.741494091442
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-4.047538880991265E-002 -1.93281234400939 0.443137571403474
-0.382552118812303 -0.664909251104138 0.778350095849593
-1.63740979021484 -3.20251448062209 7.524723275438831E-002
-3.31455514621532 -1.18595552901489 1.27212803894654
0.677772431667580 3.415805798450786E-003 -1.13935635417880
-0.765597998924994 0.382157324618734 -0.875496581210073
0.219958386108348 2.52828095883100 -0.969518422485494
1.56158359366633 -2.32662252034130 -3.85092718544361
0.563271731291360 1.31172155345001 -0.578803793232032
-1.20118588251323 -1.40061406309966 0.962289106141219
0.787382181577306 2.32045680066446 0.613201437180078
-0.481973256232167 3.15749446979821 -1.23579001489173
8.830483059322476E-002 -1.35193619231437 -2.22522302090762
0.820489364195404 0.595089647099995 1.88879279673724
-2.17511887885291 -1.67952787510831 -0.870370961212611
0.347364852072272 -2.28335310186757 1.43583590136308
0.427419484874674 -2.57091770343311 1.02075812346272
-2.14154711067282 1.16283779801129 -2.17770095752811
0.913020714153243 1.99501358126801 -1.92156242465408
-1.38973876075818 -0.287401231837151 -2.20528948070917
0.470983355852210 1.62471839324564 -2.10734361026161
-0.567589651541807 4.11524771671129 1.59181442565144
7.549280098537201E-002 1.74600312919546 -0.432631882767198
2.56151451700972 1.26408512864919 -2.67587301770419
-3.52410770193129 1.22117734650611 0.338435048732257
1.52149321589304 -1.16147797991768 0.456886292156631
0.248076685095514 0.327492175168782 1.32480308556801
1.66296233787548 0.534226501429251 1.58146384102988
2.49750644493840 0.616664759153016 -0.163150565327567
-0.714249279092669 -0.890707868971544 0.878109145791446
-0.471732450325283 -0.338764247865680 -1.74822800128118
-2.28981843404597 -3.54192335797238 -1.66527047683410
1.43634118195011 1.198537157288485E-002 1.72765230974979
3.562410735164317E-002 1.65804278013171 -0.254730839131826
0.177072386955138 2.43898175220478 2.696559648825301E-002
0.579305740105272 0.499421515779183 0.468017863438405
0.405562044545408 -0.858639085584417 -0.264734802926836
1.54772703295753 -0.613590199445219 0.357233658456391
1.06832330363391 -0.111355648103230 -0.830338088834532
0.503133362081849 -0.483619277284301 0.878300594366187
-0.647023270095698 0.952448723116890 -0.740881567511702
-0.423132584143382 -5.232353057805533E-002 -1.02722470534312
-3.707327534564960E-002 0.401148004608211 1.12576476055658
-0.991926872797823 1.79756259828444 1.58674988657448
-0.303166727124175 -6.055435788213998E-002 0.781140840716034
-4.115792266361203E-002 -0.317193089335715 0.889109782093036
-0.251069502171064 -5.948146754882627E-002 0.667354120802002
0.359771104417135 -0.226532270043065 -4.074135006112010E-003
-0.540122175176615 0.455653552232008 0.470413834263840
0.365614576295105 -1.87699427450208 4.122114667789346E-002
0.983655938728537 -0.477583007322390 -2.23880529099193
-0.182203360832132 0.566602235421902 -3.049007595409011E-002
-1.07864725810203 0.118386986663286 1.10828441046161
1.39209151769147 -0.841006856213634 0.825193785110845
-0.471595008482200 -8.207499731176392E-003 0.253099785009317
0.527259292142136 -0.690316373218915 -0.115904298992397
-0.122911939232431 -0.669500706370555 -0.117634239956557
-3.57087432733412 2.19320173904860 -0.879026341777467
-3.697581449311206E-002 1.46036456853250 2.53416315688368
-0.149301270869517 1.09626940412777 -1.84647132703447
2.13720857424504 1.74109464984358 -0.173647310816782
0.407460768646723 0.568608813412197 0.585296685345097
-1.90177246759418 0.912173488447633 1.30539814027138
1.21078401432958 0.242725511720094 0.591610191786690
-0.772090803604207 1.99257082442949 -1.39101702315448
-0.945477598899560 -1.04422689994181 2.05599329411129
-0.154892736063127 0.800672953635934 0.947414989474993
-0.116763085582997 -0.617711326866643 2.055792926793481E-002
1.99277766572449 1.88415745204322 0.532902013074389
1.21786928542026 -0.439565267706656 0.693141329642442
1.40180822635064 -0.746831881845962 -0.828470750009372
-0.658120573453550 -0.448230871592347 0.587527523444264
-0.845595988216457 -1.92307386241615 1.49440880088322
-0.591142595161547 0.874206535056040 -0.170449593398214
-0.517034612168803 -0.270439644043580 0.529424572321404
-1.52841291776323 -0.972282730403259 -0.584540824890933
-1.69268812994325 -0.749814270806785 0.447899267000662
4.985476303473536E-002 -1.15461534536544 3.41996024359456
-0.542227893027983 -0.628268782060796 1.209479045487446E-002
1.80911554441928 -1.09534920905549 2.84235419534468
-3.259658728743919E-002 -0.331809907914406 0.685889164878046
-0.123139231917274 -0.559582482207433 -1.94085426315589
-0.323774973100182 -2.01360032670897 -2.02465657507182
5.118026109248849E-002 -0.367087830946102 -0.122622679010403
-4.056082889797899E-002 0.179675082933747 -0.280891702058565
-1.96645946148281 -0.113320487737592 -7.692725183810355E-002
-3.25990287234210 0.221913973954920 2.02332802921047
0.964322225557350 0.722774524511495 0.289657114608589
-1.10549941536677 -0.132625179443744 -0.477026764123281
-0.160179276984865 1.53518162156419 -0.958692857633502
0.585353601474959 -2.08613716978591 -0.568622413912204
2.36105911412124 -1.19922186404677 -6.422548613596132E-002
1.06114558969284 0.781340509174865 0.119737166588575
3.084708548524408E-002 -8.159253646329397E-002 0.182640682511167
2.80849610503786 -0.664843802709180 -1.61182481234229
1.49708050412894 0.593804127224956 -0.172773221206922
-0.765494791037160 0.379401661609648 0.977011542773917
-6.448345861195658E-002 0.253950301018069 -0.200710017167979
-2.734297889704141E-002 0.332374159602976 0.640052773488916
-0.317582054241948 1.94384439085482 -0.482509299555340
-3.460411686798811E-002 -0.830957053046375 0.948957097139168
4.54823010237298 -2.47468182989615 0.226215497949299
-1.76265166779311 -1.83430387793140 -2.36769261247921
-0.210538155283769 0.135935138416892 -0.938411283719125
-0.142372913098410 -8.762216633881380E-002 4.610916624557203E-002
1.61490454753038 0.379332385681416 1.183149309450218E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-6.84809986491275 2.40757249399873 21.0810045624780
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.69362037420047 19.2945665570142 -0.578864046859964
**************************************************
Configuration num. 262
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.106236272273309
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90213814808310 0.116666709115019 -6.171923834553843E-002
-2.130342413797358E-012 9.75961943989301 1.249758199922846E-002
-9.465201535287925E-014 1.776086618382381E-013 13.9350539850452
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.74833249016598 1.96386043152713 13.6488111970255
3.34377305972540 1.15547369750372 5.30138288989176
1.48491398675258 4.27604297266385 1.59110487822481
3.83973428203545 3.32608947345686 3.46562095665418
0.608699135408675 1.21666683630349 6.87156059175329
3.92456079255247 1.35122439902222 11.7925533307167
1.15904897102378 3.62584693252767 8.59248897101602
3.83119537001924 3.68131485279415 10.2364172291011
1.28455631338425 6.83000906048719 6.599160638886183E-002
4.29120967410563 5.89848910334939 5.12761568939952
0.656060867998294 8.94476688171178 2.18148099802312
3.16553871400462 8.41141254940253 3.70689954939321
1.76499811445420 5.94023092521383 6.65143889339964
3.57152975355186 6.14154125895121 11.9061691089025
0.796772266795409 8.34970177793924 8.39589856398913
3.50580999819426 9.69452081877473 9.44150347796814
6.34960615217233 1.10985360197630 13.8472034053016
8.16241480401013 1.19612807212649 4.89643469579507
6.21872268402960 3.83524883143433 1.48341037127424
8.75359059959282 2.92886950569980 2.23700482388590
5.98276632080274 1.86009383232901 6.83067213827799
8.91536893165620 1.09249163305011 12.4296202106075
6.29799650129917 4.36340798173186 8.50561185801279
7.57830014339692 3.61652726608486 11.2414956950343
5.86052127854162 6.37889608323860 13.8901303597040
8.99115948965667 5.98441812096241 5.28413837837116
5.53160289132617 8.81251057463540 1.92244853226869
8.11832097961774 8.22789792477761 3.49798538652701
6.64039964225783 6.77810711560997 6.72157917450970
8.49771864821678 6.31946290368573 12.5212250981314
6.48979174592717 9.27504526976881 8.79010513485703
8.56176374655645 8.55734565267605 10.5726014336654
0.735831783804230 0.819268483419834 2.14357653863924
3.57212084786009 1.85825578692710 3.85443079850329
1.65767168325143 3.45741205808636 0.188104186456832
3.96450076281627 4.39229718011689 4.67269949539898
5.34786598591699 3.08349546836909 2.63834517118239
2.86180351322466 3.91827811607108 2.38515233246302
1.91838821142879 1.33206333470927 5.94079748782692
9.20488004757782 1.73413459851257 6.03644805194830
0.331134418562838 9.40259066049402 7.36828349152056
4.62713934297393 2.31304244657317 10.7047818886324
0.633236201590865 2.07295243703319 8.19197465626971
3.59145352591777 4.48891717848893 11.6696601100272
4.78620769017458 4.23779498122676 9.07955798051954
2.42372826991810 3.31058210111870 9.58732586635315
2.38586534734044 1.78491688668231 12.2203050639183
0.200186211979911 1.42280474768769 13.4726950448716
1.47855789204129 5.84914957665788 1.36964837129621
3.90080024002183 7.00396211356620 3.95390389175717
1.24371574754281 8.28229393868894 0.805911125094105
3.44842421758326 9.33055638528320 5.08435877026452
4.00862306411754 9.04574202794091 2.43632024737472
1.53924735266184 8.48829341712975 3.56824768750317
3.31057723833841 6.25282384525588 6.39016237279407
0.745624963805724 6.07671347609162 5.41611758439927
1.75860842229181 4.41602457209647 7.29349354878337
2.93586777370709 6.66442533379778 10.5134492282996
1.21393324861066 6.99168037520026 7.68003930870078
3.67175459323564 9.71926931735888 10.9788593461653
4.92817763422715 8.91213803801336 8.79696019576447
2.08876562647758 8.97254051972626 9.24869439424009
2.55657188597706 6.52254919418044 13.0679717992013
4.261508765167699E-002 6.63682668062093 12.9822061071075
6.16413670210008 0.425433697955809 1.33032665413544
8.41540067016587 1.99030455416499 3.58685785690189
6.31826485585479 2.78443343013854 0.167627458788480
8.74836064441762 4.41068166822594 5.45292977396514
0.205058759039514 3.71049885073497 2.37756520285381
7.68481491460296 4.17405595548798 2.09568915969473
6.73142934625997 1.52868666920173 5.43516125505561
4.47153244243456 1.56811708280498 6.41608861781475
6.57535778935398 0.961256767320056 8.13921808026400
8.43004663105868 2.20487955821182 11.3141115965998
6.24158668779933 3.46983915350250 7.14242837555634
8.36846839585322 4.71109364658887 12.1744342826229
5.154912650500816E-002 4.47700555421309 9.38619634912498
7.47462633960380 3.93580557992573 9.65296891014364
7.75491042108943 0.449067495230637 13.3844238806673
4.92852665165984 0.907016851085360 13.0182388058256
5.38872520433063 5.11529403943728 0.828071248060038
8.59435213317353 6.72626506055020 3.89495763022703
5.39513903906113 7.72618764726164 0.730248277057009
8.34797164680459 9.35274833623268 4.55377410742146
8.99475400393593 8.60993310008051 2.12167819504574
6.46911707382186 8.29924034744489 3.15350960174178
8.11563847037561 6.93102953301584 6.38696376251015
5.87323313298369 5.86790702282664 5.57416396000096
6.62153231719520 5.86283065123973 8.09169080808592
8.10000107447266 7.16062244738382 11.2481550552336
5.64658303254169 8.02984036971398 6.84867477039685
9.42605475087199 9.42751761410605 11.7194782820546
9.61548274311183 8.16374296035955 9.42924468468322
7.18659170970833 9.31990241210734 10.3620172195942
7.52337866135595 6.66395790060798 13.7251298879177
5.13613198314445 6.55827779421056 12.4297949446984
7.58453943711554 8.43787833976967 8.37558093861236
4.75994725239877 7.78547951434207 7.38852621120871
8.71041282698307 2.09619154462724 1.16099916409243
9.52082821578659 3.88867594569888 5.30298059305196
3.37357873298868 1.25569474568362 8.69414292633645
2.64842713420092 7.34951695184827 10.4593421474282
1.71437472260923 1.09183956855075 2.31060075590055
2.66006762118394 1.23665049017005 0.647397155095895
6.28332073793493 3.52614372015549 11.7142919938188
9.00000932241307 4.29901057899380 9.17414141722045
==================================================
Total energy (eV)
--------------------------------------------------
-775.892825213519
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.23246784741482 -1.90186397917894 1.08276545665674
1.73177369893706 -1.33340322011157 0.927583072113057
1.01407857968880 -1.33484466081663 -0.121284892319483
4.16331903896117 2.61945129194574 -2.72614336672400
0.285791526240074 -2.48847224090196 0.493983349896108
0.128590267800376 -1.80545701454983 1.14599044560223
0.828956130646396 -1.19977807564745 0.528380913512401
-0.252131382475319 4.877181716616633E-002 1.19399182808978
0.231964686740309 0.296647274570405 0.154363215900816
0.621306428485524 0.830787717571051 -0.356814566738047
0.183721912264990 -0.867247190848789 -6.161118845874364E-003
1.13219194117612 1.42417937274541 0.891681736891721
-0.308240491400299 -1.44314961184895 0.986546743997860
1.40385642574700 -1.36095460805654 0.447305146055697
2.51484814542685 -0.482991325101021 1.67422654929984
0.959458665853353 0.317313438958629 -3.93217634900438
-1.54086442063090 2.02251263738844 0.375215477485120
1.35022089868186 -1.19183145747121 0.331833543341427
-1.42268453229013 -1.29546743810788 -0.991970179408231
-0.120782762390230 0.611707381675740 2.72579933168999
1.19932672307359 0.295383771629369 0.780825316017087
0.957304864607832 -1.90823143083582 -1.21224624564914
0.140498398610638 -0.704212602505276 0.634499952025711
1.91645026002182 -9.606009471968330E-002 0.776018131859072
0.975469855713434 2.78328299814722 -0.396828799837542
1.02344441383894 2.08461958187775 -0.175542482573841
0.199019702259972 -0.623458531433839 -0.413632597075079
-1.63048564479042 -0.775518195480943 -3.02459788815556
-3.87065276795368 -2.57813199027797 1.11466036202895
-0.822451342660383 -1.72880095674767 -0.718968516707236
0.805436286355754 -0.481687860723745 1.91985474179201
1.64076657605861 -0.166629318990445 2.72327027608854
2.32294066005083 0.581975628854567 0.783766733875764
-1.51680941623179 -2.32873162569655 1.67485695926536
-0.382760435543783 2.33081257091778 0.439016346592997
-0.239695081363251 -0.734991803206232 -3.368429480708775E-002
-1.58488760140310 1.23203350995212 0.885601291203900
-1.31886737791897 0.380958661687477 -0.334710436993464
-1.53316803208392 1.10318962598817 0.464216375820750
-1.13597745342468 9.730353427073872E-002 -1.43151926029193
-0.440526683234174 2.63863346054887 -2.44219364570206
-0.376461859110213 0.394376961241342 0.232836826433157
0.684092834882423 2.44872072956922 1.29898857191088
0.580238599835304 0.729631688002502 -0.986232649133234
0.438176705149866 0.978695920428803 0.217126721658961
-0.796496290626597 0.246210003262855 -0.361735734303550
2.32231646055487 6.826020454946143E-002 -1.93060537310335
0.608460038371059 0.478031157318407 -0.123825522118564
-0.837180811695132 0.445184903200537 -0.355793216326494
0.118087909860129 -1.74889608336865 0.682623413153498
0.407170452957801 0.295650195205874 -0.262957789615946
0.256866181234156 -1.32256904652578 -1.20724432923373
-1.18887396777108 0.204097787879338 0.748323891412712
-0.366672470312571 -0.179452236164355 -1.78863097412452
0.977193481490517 0.277181016673485 -0.467933022800859
-0.864231899890856 -0.372088513110424 -0.669521207581010
-0.468509605435429 0.148937832443290 -0.485300037822418
11.6053030443641 -25.4431069443486 2.03801348995708
-9.613526504388681E-002 0.453224283780266 1.19884818892117
0.595522375265374 3.648076066848393E-002 2.97447904973922
-3.29022983297062 0.317181595557365 2.27141692663851
-0.665788526623670 -1.33191682337783 -1.02381543464689
7.655232551138122E-002 0.658269904892050 0.833500136227448
2.19202764691483 8.351582949390424E-003 1.37315182652576
-0.616040347511380 -0.645828296885245 1.46606300161589
0.880757125023289 2.28393090123575 -2.99862655187634
0.802149004027320 -0.653027685647948 0.465757665174769
-1.69712545384038 0.635329205873954 0.273376185834597
0.454018602912382 -0.113872847549411 0.812944818088817
-0.670975330274188 -2.181868378827658E-002 -0.252258435340177
-1.28960067030332 -0.172652798679309 0.727770742763273
-1.40833281181201 0.195305843356200 1.377378462764985E-003
-0.345385246498746 2.88367277510387 -2.32737733902232
5.711398074100900E-003 -0.236764641463839 0.888836977266208
0.359748169242009 -1.39254015506121 0.482230127925367
0.135688100202897 0.155146154305708 -0.400745411961591
-0.740066084059386 -0.275448102547263 -0.416456192452807
-1.13170266182936 0.501767624932864 -2.09170834671642
-0.973431946830437 1.27104214094495 -0.676642788083986
0.279643878253163 0.308011973604793 -0.655890607450844
0.887252904204319 -0.806499857917794 0.510272654647636
-0.373748616472724 -0.134253483245439 -9.901058183078278E-002
-7.939479969017499E-002 0.105049324312762 0.466853282840173
0.606650459035207 1.87024013711191 2.38500149750106
-0.211896091656695 -0.169000586929455 1.27022618585322
1.46493521623544 -0.439760220234480 0.177489658450907
4.66298726737073 -0.213341688827094 -1.67389757353221
-0.703295823686273 0.166931120354467 -0.703316895158182
-3.515974941186785E-003 0.908974400960660 9.219991429688501E-002
-0.391279083474992 7.368149099870887E-002 -1.37027046128529
-1.86896016354343 0.251546005662126 0.383415258669499
-0.456766395913200 0.819080155249809 -1.02122788181828
-1.23604468663964 -0.294136246368205 0.428730514684939
-2.07456169328667 1.32556597198341 -1.89494183772518
-2.54698482652061 -0.896478339151519 1.35952055384393
-1.43411060104555 -0.950216792890324 -0.927308022926124
2.564257713827853E-002 -0.698853964108531 -1.08940691962569
2.42067449662684 0.936436701165569 -1.42782508348133
-0.207611561798424 -1.22727539337269 -1.71684614791452
1.07649147248510 -1.07219309637863 -0.179858558623999
0.289816750097527 -0.852149710974863 0.420381486404033
-11.0381644762453 25.9858018757040 -2.39918523234452
-1.91165186079341 -0.362583978951813 -0.290205288448463
-0.322382121795983 3.844927280386234E-003 -0.131242818509128
-1.58640499889126 -0.134204824239575 0.678822209694322
0.665433813240229 0.419155790397516 0.390173125812617
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
1.56383935046002 36.3368266745006 20.4912539337996
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.74849023405312 -3.63810115977348 -19.2183282657554
**************************************************
Configuration num. 263
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.106236272273309
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90584767397552 0.115224305632403 -6.697850099807995E-002
-2.133842581662092E-012 9.76299799584993 2.424023606297198E-002
-9.464046880131211E-014 1.776347820680067E-013 13.9336297583827
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.72284290880524 1.95505481959344 13.6641028624682
3.36764722983981 1.09815215882208 5.30339320623928
1.49941874746011 4.24723866551145 1.60432865510791
3.83861384823085 3.38786282027280 3.47971522359046
0.616228397044795 1.24469885184304 6.87398674762560
3.94171918234375 1.33338475603748 11.8444499098736
1.19575657248669 3.66116291669202 8.59953120182873
3.79518297847061 3.68889781874753 10.2265069265104
1.31510597159421 6.82887684435945 0.114320470284134
4.32117885916075 5.86569995376535 5.11833492667451
0.646270428090009 8.92362817111401 2.18263746762969
3.19127183247671 8.47423272439608 3.74730814717312
1.74087609703562 5.93414897415399 6.65385301904698
3.54958347465202 6.14622478487223 11.9422432584222
0.788536104818799 8.34116481660328 8.36293986878003
3.50656406766955 9.66542485249103 9.44713178647848
6.34471121948151 1.11557969565572 13.8480483106162
8.12845810463524 1.20303343249582 4.85156545547191
6.20913575686600 3.81512721062814 1.45846658503110
8.74171086858573 2.92745285974882 2.22972385396685
5.96401737119414 1.83090471739052 6.79265513187461
8.92185066029662 1.12032047659927 12.4088210327753
6.33964910900949 4.33539282695412 8.50223023688676
7.60687773138398 3.64914982907558 11.2015363996462
5.87086089585627 6.39353448986523 13.8744093916894
8.96030301347544 6.00111863635559 5.27792939468556
5.50640356966370 8.79232496487488 1.93814299343629
8.11485727578993 8.18885391417410 3.48832255507799
6.63612509759282 6.73694697444758 6.73533976692935
8.52031749226499 6.33426231520553 12.4750818003143
6.51238046231049 9.25784294081140 8.83851918557199
8.57629300451432 8.57486571890414 10.5959971831292
0.752611565923787 0.787507888173379 2.09365536672694
3.54278609476264 1.83420220782143 3.89414380696284
1.66239756633760 3.46294920776552 0.135771325445959
3.96958698263804 4.40241020389981 4.66428352625762
5.36888037725172 3.12553737326830 2.64327736991185
2.88344296911056 3.91537628382991 2.37415327987513
1.91345978986115 1.42120600427674 5.87566709432410
9.19932536176062 1.75261536872417 6.06716100465288
0.335406982190478 9.41471978082869 7.30929759780821
4.62491970156097 2.30372679817328 10.7395832138282
0.716998224902753 2.10926872119314 8.22483785671670
3.56992415801693 4.46462811680690 11.6283968481426
4.82181333162753 4.22377470648769 9.02752852538217
2.37318377719327 3.30352678974120 9.61482542371106
2.42904380839759 1.76645236149520 12.2263753880302
0.178518543999591 1.46579109069177 13.4967879089200
1.49802199484165 5.85009036479832 1.40205271038436
3.80416816281067 6.98748845346620 3.95499148157144
1.26601788524806 8.28288958765178 0.813252218998113
3.48359223447106 9.35968772938135 5.06720191178911
3.96154159088967 9.06504289776768 2.48093485301858
1.56632686029454 8.51674767881633 3.58559839151823
3.33761390507606 6.25309204984399 6.40927465989885
0.718013651505634 6.03491335014717 5.42771411795688
1.78034978865277 4.44011735261246 7.27816014692483
2.95611763842799 6.54732215563358 10.4896712680267
1.18175976982959 6.96733543344779 7.68950804562904
3.71724371081643 9.70968724256028 11.0123985315602
4.94107527316178 8.93163502542102 8.79872069555415
2.08225518798358 8.91688432419421 9.28541626827193
2.55122736099377 6.49111600779384 13.0433411897670
4.615371048078868E-002 6.63993569207837 13.0253032814025
6.16619348058574 0.398229971451662 1.34965833487074
8.41973544345300 2.00763811678919 3.52185843388336
6.37874142184066 2.78704149014858 0.232031641447289
8.74279321393098 4.38829858897605 5.50565831603683
0.211904784436579 3.68878702350765 2.43779768094951
7.67150393615491 4.20834976479305 2.10677370776294
6.71352416491259 1.52525962613829 5.47990053349810
4.45778524876753 1.51667899523981 6.47814212661784
6.55180594531084 0.959360001489490 8.09031292287452
8.44341393419728 2.19835375923121 11.3159860327216
6.26003561777702 3.48048780218052 7.16482639305522
8.34821593059315 4.77197733979624 12.1898148551582
5.070918482102574E-002 4.46830370569255 9.41627863970317
7.41395307202429 3.96094188488866 9.62084167612256
7.77953693006399 0.457523986904789 13.3851931702215
4.95031056555152 0.882779525111562 13.0159208188144
5.36048024652649 5.12877678541912 0.815049273081893
8.56603609898814 6.70590320113127 3.92473620424990
5.40614419548302 7.72812150169772 0.776929744964634
8.40394185955315 9.33915432201066 4.60162407017179
9.02968191013358 8.60326978892388 2.17229071312959
6.48068992632719 8.31997584534010 3.16785382177180
8.19053254426065 6.92347434036613 6.37918624973172
5.86782184118662 5.94749204411400 5.58356803421970
6.59684575254104 5.93008238924015 8.09316881427945
8.10882239961100 7.12835050718082 11.2028052930856
5.63527009927749 7.99406061580682 6.86388361397294
9.43645698537508 9.41688279091097 11.7335556434391
9.61813931568602 8.16531122543424 9.44056154185196
7.19955984936533 9.29776806303550 10.3853250622858
7.45431914640263 6.64557602934461 13.7178712852642
5.17471245883150 6.60436377167367 12.4541308870472
7.56026162613106 8.35628454782273 8.27607068119693
4.70106806681866 7.60248884711475 7.21312785108236
8.65087227925238 2.00753816108315 1.08934600635527
9.60102164629238 4.01750642681633 5.34811070006955
3.48717039946016 1.13136008397163 8.78149141308391
1.98042202165937 8.78879617889589 10.1721779693048
1.69613852091003 1.14763748214758 2.24755658514208
2.40896315574911 1.26767708814109 0.829734383344154
6.25123537510566 3.60222984979014 11.8523312084002
8.99206799404175 4.38768808482224 9.11580445250516
==================================================
Total energy (eV)
--------------------------------------------------
-774.118240005741
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.722186928683578 -1.58587597689154 -9.905863704642870E-002
0.601005409546246 2.51850140855159 2.16262280775038
0.106675094035921 -0.650522076702500 -1.01918449964285
4.11179153973689 -2.60127908767995 -2.74066968328489
0.807675140431724 -0.799829527918402 -0.108354250350367
0.551465340573803 -0.817541826469578 -0.715936558717731
-0.149048564548666 -0.485887707919726 0.306625037249769
1.72086114118191 1.09149186473808 0.608791845862749
0.412374586333219 -0.432780455057769 -1.69658104842899
-0.851205504999661 3.43500045989480 0.139964436352675
2.24615999242819 -7.711404203082464E-002 0.698970416376362
-0.426673930344179 -1.21923124826692 0.208185877236018
1.56414661761325 -1.05378979050825 -2.250143259578705E-002
2.35012399591972 -0.939788979844820 -5.88590769225579
-1.67517003013005 -1.84150261673696 0.197492315316731
6.95927787060840 -0.550744005444452 -1.00992859169284
-0.388850875764596 1.19794421702876 1.45357286177324
2.56466878862986 -0.837540558401027 1.04161416639662
-0.938853974278359 1.41992806411067 -9.878887721742369E-002
-0.295781189931897 0.571416112640852 -0.328310634166892
1.07878141109390 1.94551725382701 4.01821629337432
1.13301089285957 -2.80460387328961 8.553645755282363E-002
-2.08347855135743 2.09218168251606 -0.480355822737371
-0.272847535284500 -1.623621520538855E-002 2.64293813217470
-0.328261249082729 1.95059526223030 0.459538172363714
1.81256938197753 -0.355584583144499 0.890712441112798
-0.138655317773203 0.233427325016726 0.209066098678423
-1.35621483716353 1.26283191381862 -1.16386205953701
-0.414368779151266 0.368869035293469 0.568083418617785
-1.59737087413341 -0.591098990998341 2.37484661870955
0.562110417015672 0.212158042432190 -0.164938131921611
1.59824977593877 -1.44634960911565 2.74145078500077
1.41772907961633 0.832321303556930 1.07384440557600
-0.219347559558388 1.44281841935206 -0.227155146150952
-0.430239324821491 3.27407818811945 1.68322042723075
-0.130324159082900 -0.724467954803457 0.830477609639375
-2.56747238953819 0.671452221201115 1.78361752173703
-1.58170688798822 0.414586240922917 -0.646853113104817
-1.63426606632726 0.266083042405503 1.18274017767149
-2.16816855580790 -0.217451647130001 -2.43274963452567
0.879502291785628 1.25004695277933 -0.496025603721137
-0.730781535365111 0.511178218719458 -0.198820588244864
8.511389362832975E-002 0.526126981969803 -0.223431233250191
1.00294325956532 4.871961426151961E-002 0.979714800613331
-1.31604012722878 -4.769964670382345E-002 1.65430375803422
0.419683905470625 -0.111895833656627 -3.261530915859905E-002
0.673979270499733 -4.685581329165851E-002 6.484521621462321E-002
5.502831907800933E-002 5.951430541890720E-003 -0.953151190205711
-0.848370785090189 -0.629117911876911 0.121418540039352
0.807518363210008 -1.84178295604478 1.13283197053274
0.280335091902936 0.541549742713085 -2.668654745778766E-002
0.601652033573076 -3.41289245569703 2.890270655631570E-002
0.931399067109884 0.599594362234092 -0.807129933482325
-0.820117777921971 -6.149464102508979E-002 -1.82051310552223
-1.659989372939774E-002 7.722874713127028E-004 -0.646605788559566
-0.591142636998763 -0.119873164804959 -0.829305102045249
-0.715266380445071 -0.783936235722020 0.263343067291838
0.960179893827537 1.36565618479426 0.656299067465022
-4.715597141040534E-002 1.42999122384090 1.48695230390062
-0.756293243277463 -0.517983587535014 0.958464025393560
-3.78234929235321 0.462465010541824 2.50657748619535
-0.526574544321591 0.280010227331635 -4.69041958918936
-2.37116544419321 1.41282353313834 4.45491084205057
1.82571361068536 0.135058993475094 1.54740219598991
-0.566900599385004 5.001186493956755E-002 0.503594428338962
3.501560198288709E-002 0.470396156991210 -0.116010771689085
0.395087722007681 -2.17215597290913 -1.21335241249612
-1.44618881387512 1.39373495954746 -8.421359172694194E-002
1.07018465178353 1.545581798609957E-003 2.272138397967427E-002
-0.336731126363754 -0.718542237445881 -0.460700818680586
0.683753544951614 -0.735340780741510 -2.54266854358192
-2.33569469252843 1.044180860235883E-002 -0.612313287544557
0.146360731818296 1.10684537509594 -0.896255579596452
-0.495452747385439 1.13469920018076 -0.168683728341319
0.359064129778113 -2.83943651764765 -1.33236371580430
0.126367771112657 -2.22555643895946 -1.54146953444410
-0.983196439491160 -0.237809276146900 -0.755090095826273
1.20601743010449 -0.246886718600937 9.068785315058693E-002
-1.60970408102059 1.55772546654425 -0.679109439038361
0.668846423059038 0.247538688453251 0.173727421283005
1.22806545614153 -1.43238080360692 0.752667377969409
-0.667867505854862 0.284282938598939 -1.72942513436512
-0.356579714830253 -0.451626968586924 1.280055154307295E-002
-0.177433383866518 1.21577518319035 0.850280519280341
-1.36517737881649 -0.665556210442255 0.759258533407134
1.18967184181428 -0.558451267854685 0.276047101497674
0.483723722064899 0.122021649620836 5.766496602158499E-002
-0.782811833072605 -1.60607783486062 -2.27031491764000
0.130683461239740 -2.18827854739093 1.78302490615376
-0.185049372803528 1.23427844313507 -2.01609784356144
-2.06600511969013 3.651047321908039E-002 -7.372982014373647E-002
-0.164305412770415 1.48459149621165 -0.825010293524070
0.322483334532291 0.464003414838668 -0.734263542005567
-2.37352435393181 1.80657300983193 -1.93869231992572
1.14738575673531 -0.650121645251803 -0.327382788213226
-2.47002305149448 -1.25265265884781 -1.48883555188058
-0.496903117864786 0.234291939694915 -0.157016873214248
2.61549162097454 1.31343557534572 -0.979777052811996
4.371155120673682E-002 0.517408502114112 0.293356946905313
1.09799142338030 -1.12827959491260 -0.182152051139671
-0.633232618926267 1.35352123477652 -1.01661796873428
-1.42640468131770 -2.17254326682770 5.86131525073669
-1.78838136880416 -0.831817086388440 -7.105779406315074E-002
0.689046530768235 -0.191669457833574 -0.676622340998855
0.665370696543376 -0.208053989180980 -0.578202897617691
1.18835806431703 0.307420851801506 0.361570982301189
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-4.28934822744991 13.7275850399777 34.0004661410776
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.39240195547812 -0.280052345530570 -9.28724696339951
**************************************************
Configuration num. 264
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.110936931058154
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.92252210462484 0.104360249965217 -8.859931583351188E-002
-2.141895835136442E-012 9.78534910796947 4.463414052436096E-002
-9.454186450067507E-014 1.683875693993112E-013 13.9240859533994
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.60828736199982 1.78087381099245 13.6955906573887
3.44124744585088 1.13607779142648 5.31982626619430
1.50624340053898 4.18011087704409 1.61121377036891
3.92778264945247 3.42227832533707 3.38441285251976
0.603205882021310 1.19143706657364 6.82767819580000
4.03857263648782 1.26336015370155 11.9113617350658
1.17519320056976 3.68810163650804 8.67528488723477
3.74880555056237 3.67750856780913 10.2172643993934
1.38493058221773 6.82438658285349 0.197984058578612
4.29174030536457 5.95634687050915 5.12640139663524
0.691727143526375 8.96766866325504 2.13232941235480
3.22375016225293 8.51125718542780 3.71980215021602
1.81786705691564 5.87764125189402 6.65902639480811
3.56707053855561 6.10946045301914 11.8550349264689
0.692828321677436 8.33344081899708 8.28169874805253
3.64314393753987 9.62501594392564 9.42790127212301
6.34765160522200 1.16897125052019 5.885119006412303E-002
8.21945554533720 1.21885684832603 4.81858852757918
6.17250288704966 3.85902564203305 1.52817727320425
8.77215490285999 3.00618607746850 2.16918796305461
5.98579977850981 1.87762883426571 6.85055516310128
8.92590114341965 1.07972589957809 12.3530927238524
6.32075816993209 4.38722516786961 8.47233634586850
7.62380748282436 3.72028743402237 11.2571805354324
5.80788758290140 6.46234884111256 13.8971405717783
9.01936591067986 5.98216088672804 5.16219525505830
5.52433396019327 8.76978081791726 2.03960871931407
8.08878009493387 8.29257371188866 3.43367730737654
6.64430122108267 6.72078956982998 6.74343761667269
8.53416160750558 6.39114152640111 12.4407045191305
6.49105866432893 9.29234010373584 8.85790249853956
8.65657897968339 8.55553418516450 10.7585973959831
0.737386912014509 0.836210214833654 2.07050474900661
3.44775216718840 1.92353587739833 3.87550320720571
1.50916040281853 3.49469772395574 0.145864243944811
4.06726129038830 4.40225456502729 4.66341892842851
5.33183429604305 3.32215991685533 2.74171325169761
2.93302995132944 3.98918765412006 2.26408866449493
1.95806867262709 1.58266186148328 5.91487962660519
9.13581855322423 1.73354506259506 6.03026822216180
0.311513133999690 9.40080706460419 7.13138721338135
4.56587100942305 2.38474256710664 10.8260673552586
0.910626231344307 2.09032012955512 8.11223097806181
3.66386167565075 4.49914026944363 11.7213055106444
4.74000438768684 4.17756467974796 9.06678908718894
2.29284027314927 3.30820835351837 9.73903821156297
2.49211593612056 1.74443900684031 12.3071568266813
7.544218784590810E-002 1.47296715631798 13.5454098921119
1.33468612337172 5.84863539670764 1.44238792758591
3.66758455460394 6.88023818582533 3.98540802600310
1.33659155869484 8.33641862315456 0.830091210515659
3.70033210020886 9.31749315558027 5.14027071846577
4.03601550481606 9.14606792931255 2.47516592507911
1.58895725962690 8.60435001673478 3.44190030601043
3.38689593623336 6.28046518481869 6.45227355000462
0.755899073928300 5.89850870429023 5.40485723574968
1.68784889609802 4.38849742612662 7.31005035291560
3.03406154000862 6.44850322780715 10.3660615778326
1.11433422326228 6.90825806493136 7.73999815379661
3.82457644710561 9.67130075498487 11.0801609711922
4.87521515583831 8.92652535848589 8.80431044065662
1.94984257980252 8.89172167179585 9.28090008508086
2.59978594656596 6.49336617292882 13.1719592352867
9.438207784922921E-002 6.68553154345697 13.0399626486182
6.22865362350459 0.334048790216881 1.34476072393180
8.47532049768656 2.01460189955571 3.47850671260534
6.52855035926766 2.71122378436554 0.352357950913798
8.63417101069057 4.49813022138990 5.59203493650923
0.293668941496729 3.63767756526681 2.54638060584110
7.61803010647158 4.27328819791141 2.11517171680343
6.72818707088895 1.49148088219639 5.41885085062775
4.39515848183440 1.39188533421596 6.55336630777506
6.41114096597665 0.948233145181632 8.14210886042325
8.44162408321150 2.29455201216805 11.3375932335436
6.29394164413747 3.44673506832058 7.12065931870041
8.34424825035716 4.85832228674897 12.1327556663370
2.408612759753481E-002 4.45280228925599 9.45893137585886
7.47658934389459 3.93613629977628 9.57662744519729
7.74461115508028 0.648045112927413 13.3157096925798
4.98808728141424 0.827416778728528 13.1174158904849
5.38938115321326 5.10554704023113 0.815055683115935
8.36890164366045 6.69270244851449 3.77562944446050
5.34216130091511 7.83024422771419 0.750684662168587
8.38794359848058 9.39358647168999 4.71808096596698
9.05800424418621 8.63024319390456 2.16367651939304
6.55684287679004 8.44009605008144 3.16098270996230
8.13859612134343 6.98791388744002 6.30055235975178
5.88344476904381 5.93424997055653 5.47153591367589
6.53419991342048 5.94300219085835 8.23332966261768
8.06661753385038 7.11083626098070 11.1126499041067
5.61504923803440 7.99874298557234 6.70123485611125
9.55551884527947 9.59617551789687 11.6407383805124
9.50969189025962 8.23367297582640 9.36926516204884
7.19624280071039 9.45928801970536 10.3851937146802
7.47047619466659 6.54763849108033 13.6591683244680
5.05219471592176 6.61040422359635 12.3570122596999
7.47441165414713 8.42828534817190 8.13438583864959
4.68680923413503 7.72960094239666 6.82067858041916
8.63429430230561 2.13998753082435 0.995667249061208
9.51878835479962 4.05341792684872 5.86077551916420
3.40547277138093 1.01795561533451 8.57465485321175
1.33792234174011 9.32322540815616 10.3556822199182
1.57995765916146 1.03518084713990 2.49428204620225
2.47022715194514 1.00282110171094 0.665128541609127
6.17978654380664 3.62174509664690 11.6645282750544
9.04287420036502 4.57595835288353 9.05498807029014
==================================================
Total energy (eV)
--------------------------------------------------
-772.742484588784
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.56415739991851 3.22861070716153 -3.248290595496432E-002
-2.09997380948692 0.237916859990404 0.234547351360648
-1.05526739421760 1.76101783892455 -1.34270236374498
-2.07262079584234 -9.333472873798226E-002 1.51943533326534
1.29959931090486 1.58289786588405 -1.08043504028415
-1.51343407754989 0.545139228223531 -1.46932432396870
0.174806983059205 -2.62266426773136 -0.654719994794509
1.29600143721354 2.17040645881969 4.03378384896010
-0.942286126490700 0.150376270197468 -2.58941207444081
1.14998884628239 -1.93987194039142 -0.120185709988190
-0.850917340338027 0.787224096543912 0.458388081590596
-0.349397483327873 -1.36674384622115 2.01584636690441
-1.34233969954210 0.167475555434890 1.55048719112324
-1.53575539902512 0.588243327297132 -2.36763771900057
-0.490638724075583 -0.611988696941044 1.40069561827186
-2.15343660110528 0.287393046309573 2.42303445468438
-0.123044441060576 -0.533794577769575 -2.32397616569993
-1.33209114618890 -0.250859117780120 0.593584917060385
1.09535414555601 0.462730208633642 -2.45303803456173
-0.524577562044856 0.182836382567792 1.27522337665980
-0.223922818783102 -1.77838505412023 -1.09829645601219
-0.636463575299015 2.84839966158318 0.241552597360885
-2.36032171713833 -2.03486067369449 2.22023690196796
-1.31588730975517 -0.863535827710582 -0.912344508153714
-8.023923964453648E-002 0.766494213549381 -2.82416173206366
-0.914634778162045 3.22761523384377 -1.573212600678562E-002
0.480676370707922 2.05486840821313 -3.68435469212588
2.64937674604664 0.184862460781344 2.16848832583559
-2.12748854186585 -0.213830633231251 -9.162668552850589E-002
0.513438024745074 -1.00672572372975 3.13183117609688
0.534953133016964 -0.685821790775457 0.616651085610885
-2.14419336797322 1.60325634310670 -3.87683806297213
-0.334355469260124 -0.537093639241329 0.303355327825201
0.523621709727659 0.197082948573433 0.239916228969449
0.187230519127953 -1.97461772282133 8.659021657187979E-002
-0.835165983392333 6.719287630920717E-002 0.245274171185897
1.49203267636229 -1.16517054685350 -0.370991619755960
0.645198593326457 -0.370336195846805 0.909403357290087
-0.907275442271654 -1.66102634931021 -0.329185753474731
1.38998446505951 0.655202203478277 0.395448633077121
0.818824502995696 -0.702988264608771 0.663900486726064
-3.409085719179282E-002 -1.82986647434190 0.370190791404331
-1.20268415551636 1.01602508829160 1.25988292511905
0.435827548878176 -2.33367695337716 -0.872125894340439
1.86027308868836 0.625532575383514 -1.22357762479179
-0.127583738853531 -4.403286548654561E-002 -0.114965420783309
0.272208111398975 -0.562593981534719 0.255394909253508
-0.560981474896703 -0.899278140031497 -1.43018858318028
-0.409285249201966 -2.03426151082520 1.26188826643351
-0.385190479360171 2.73505160437092 -1.47850042921324
0.451661778811286 -0.320021380397852 -1.22094180774604
-1.51152509152095 -0.906320181516071 -2.13527740851830
-0.994938190796070 -0.112334795030320 0.886889130019708
1.60343235016624 -0.473866549384320 0.921190967958492
-0.841043821889040 -0.129283784918596 0.114697406121279
-0.153067675476276 0.703336747969421 -0.660137491787091
0.325985275571549 0.735133255408855 -0.614785243168110
0.444326751271383 1.03126183681618 1.06453126363281
0.746512240766006 -0.255361559380676 -0.856883334252907
-0.616215883214763 -2.965487337236707E-002 -1.33166932711011
1.64566320595047 -1.88034238560984 0.326775832323996
-0.636803393947267 2.39137949560156 3.91847927024636
1.02867679958157 0.277763899800650 -0.117436341619772
-0.301219191098825 0.331800168109398 0.488246169306541
-0.811836887695879 -1.47052259998689 3.16827437364607
5.792220008832490E-002 1.02897746258476 -1.29187541662210
-1.11975223156406 2.22052132766866 0.825621216447585
1.41530085147422 -1.97443225211031 0.362767925740989
-0.245690978606978 -4.495024377202274E-002 0.126378755135694
1.52540581125633 -1.10397664681335 0.140607822283360
-0.885467798102023 0.254591300779894 0.638781410754309
2.51496682297715 2.03623757813119 0.961845868917955
0.628355870678601 2.38961520498193 -1.28371220139362
0.654012230926300 -0.661854019658794 0.672859329397571
0.153482277101826 0.180268743614144 0.667638149928789
0.710156464954820 -2.37771160020593 -1.04493407329269
0.699523351660835 0.322968294412933 0.221591951576932
-0.511333743794058 0.346873573763714 -0.130481074892071
-1.56130477587091 -0.723635525256434 -0.250563706409646
0.761155639039527 0.696764392572539 0.272420428810937
0.505902976766634 0.483196894901455 -0.109696933094460
1.34492808472482 -0.229811220496936 1.25424334130740
0.285959916626570 -1.54017679092808 0.337894787151356
0.188107451679741 -1.62607213390603 -1.95679033548327
-0.221093039496515 9.689513833321709E-003 0.287924124398237
-1.19641141728803 -1.10262121041012 1.05105190178089
2.30992267684428 -0.785961128412746 -0.680793372544516
-1.987838298901208E-002 -0.354380138568293 0.268869058369410
0.485572619009501 1.30732044901830 -2.10988975568719
0.232251250258227 1.21306502244474 -0.310071759438323
0.874782909443478 0.623463894843450 9.261987312981441E-004
0.570129261801471 -1.40883301641940 -0.874955425791686
-0.289898840355052 0.695340414615087 0.317676961560019
1.25000937090099 -1.19439445497126 -0.582511279820367
-1.78138947747146 0.718741523665644 0.936255042372906
1.81102789828161 -0.174019101168228 2.53320341565451
-0.521519192920886 0.180418326434082 0.328912623859872
-2.243717739964901E-002 0.294645829245486 0.300810084238004
0.307127722222223 0.560131272014761 0.475452167643323
-1.89549975515742 0.296342487344213 -0.603894701742441
-0.312594267847423 0.392801714867415 0.246285280815091
2.19120334117342 -1.66122578036749 -3.56433640423749
0.470793486561167 0.712711609663127 0.422934150393554
6.463075324638161E-002 0.148862937120261 2.595847519538037E-002
0.902712925444048 4.749144476024932E-002 0.163690587714921
-1.11465414520901 -8.778793968648045E-002 -0.109544776867380
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-13.6408779502761 -0.474000388287608 -19.5635114627126
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
9.90070685235071 -9.68397755225738 -6.37641364546736
**************************************************
Configuration num. 265
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.110936931058154
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.94207542082544 0.103772919282507 -0.110760192100876
-2.140069865251133E-012 9.79546197406060 4.662362589296787E-002
-9.448920657337089E-014 1.694177316774361E-013 13.9080402089296
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.63153942426786 1.89567814420581 13.6846391024758
3.43344033759022 1.12913140619239 5.41334293039059
1.47457011790779 4.24538101991180 1.65225590750489
3.94285630302417 3.48617345583126 3.39852369223291
0.653499689063612 1.28484251361491 6.75947822215917
4.01297495257371 1.21866710977765 11.8881504871743
1.15467962070196 3.50901057013427 8.62862018381138
3.77704806934558 3.71830033682731 10.3623487821284
1.41197924731587 6.76203887507218 9.682070196299754E-002
4.33070003986787 6.05943290814091 5.10426894289945
0.743031345246611 9.00602090121526 2.07084149457029
3.23231372158276 8.51861414445352 3.72062145703524
1.77319596159773 5.83913888492230 6.71644889606937
3.54308901328816 6.14741478954624 11.7384731090686
0.633117791564349 8.36464393507690 8.32732812281821
3.64835469437708 9.70178159732188 9.47965025228198
6.35580506457202 1.19456762357908 7.906372589552624E-002
8.23857210988068 1.21343050371367 4.79667361344162
6.20965175877769 3.92698143665372 1.49947959197962
8.81038614343747 3.10015474529205 2.22080522176099
6.03726919324642 1.85248285897983 6.81142888817776
8.90209874392200 1.05735036109785 12.2798633622712
6.30534829946466 4.31978368087281 8.48925369629625
7.57864822285677 3.67694307222555 11.2215939960367
5.75267714840030 6.54013915660305 13.8138793406294
9.00603383757916 6.05171968267640 5.11937121105264
5.52758136401837 8.79040220773377 1.94123946278989
8.11736226237194 8.40931440733743 3.45171663305603
6.67130431991546 6.69805956825552 6.65924106543203
8.50561560051162 6.30841411142848 12.5149145787173
6.56316466440599 9.28327427449721 8.86793945563586
8.66459949835411 8.55769000229282 10.6294495317051
0.823890071735355 0.827466511181908 2.18105476279994
3.48048541188429 2.02037465536243 4.04586850728850
1.54256384523828 3.41361473468643 0.163859965198913
4.08651320424189 4.45587254893773 4.65257209995926
5.42359065044359 3.29686263197893 2.81629639427205
2.97958887697328 3.90757830991128 2.10781655736457
2.01243337957094 1.53164982907502 6.02139063430621
9.18532926172481 1.83334794756220 5.97678587217761
0.465032947941768 9.45280784911312 7.04378494657137
4.63540261666733 2.33233546107533 10.8812443252376
0.791670905583816 2.07625636330816 8.12265374469830
3.75781247076841 4.46568748255715 11.7352429675189
4.86781954850872 4.18696723459744 9.12903620595007
2.31397319007158 3.46541107122695 9.83949384080787
2.58959825591215 1.62910974043638 12.3174488843582
0.156405086235615 1.42301324016945 13.3078875941450
1.11255301106321 5.83206056686118 1.45465795008429
3.66323443370211 6.97682384284898 3.85511522428094
1.36835533395560 8.31085768508474 0.741065881545154
3.71152364333874 9.34196832129969 4.99020175282193
4.06172317740062 9.18515171186668 2.45642256032657
1.66255651407248 8.47534338022608 3.34085960634817
3.36423967324059 6.25637865219693 6.44889390804362
0.767304940630855 5.94987481005632 5.27960919242061
1.69592917790791 4.31492470693873 7.28602109561431
3.02140049232741 6.54784221831178 10.2459036128977
1.08874092214487 6.91277906621169 7.75713753919823
3.88029226338167 9.60019681845361 11.1260808719588
4.88472700885403 8.88705952572289 8.79815298189548
2.06048749070775 8.94157628166330 9.24793915884118
2.75100312654653 6.56125683250667 13.0885756599971
6.596616939941713E-002 6.72581328091835 13.0567705694656
6.23458583639527 0.300514329860351 1.37637675010960
8.44590965719272 2.03179285623148 3.36742568261114
6.44400307410227 2.80527717198965 0.331856667049911
8.43806602330677 4.50100284896623 5.58014859671878
0.300139007357340 3.75446411973102 2.68362286778156
7.67792706946913 4.25818388337408 2.06855515538774
6.81445427851580 1.43319492251113 5.40199558165023
4.48916410832293 1.50179039241101 6.53184744911614
6.36713626654823 1.04121351297883 8.12214722257435
8.41402917134704 2.33478108408637 11.4175858826776
6.35806169765253 3.43970656483960 7.07113004805510
8.42072361505237 4.72154195364310 12.1154080213497
3.075274885471881E-002 4.44643947384891 9.37700720532956
7.59453153890396 3.90178578084478 9.61033568595578
7.62090679292749 0.732811214004979 13.2262119022494
5.08046641848974 1.02449060097930 13.0422836290463
5.35492005986686 5.23323554252580 0.882174120479288
8.34863553393471 6.77899133681867 3.82511099502811
5.32796195876520 7.76833781032640 0.772474094469371
8.47717704669456 9.43638962670311 4.61850939678260
9.08028882870162 8.66830830320054 2.09946129375700
6.48376239774959 8.45899905145260 3.23623146131544
8.30094163852755 6.89889721934160 6.29952732542552
5.90256855951189 5.97139923998495 5.41034217814974
6.67017924915779 5.93311293607288 8.11719155581555
8.17731578208979 7.10439902773379 11.0944539187629
5.72289985733206 8.10397563587715 6.66832797397598
9.60144700963757 9.61259143410279 11.4712184426403
9.47526407978541 8.40154758040083 9.32662818115439
7.37999384091492 9.37449048920152 10.2705304644571
7.41845678723888 6.62700878404025 13.6432372229251
5.03891897170725 6.57883235195699 12.4026996866271
7.34909686126833 8.66821318457115 7.88510393650909
4.85027986596860 7.89046269603484 7.11193221897094
8.92281239426425 2.39941592980895 0.957350958420938
8.94907550518611 3.67524743016002 5.31956442788296
3.24765757561812 1.20224709280765 8.84031686009369
2.25800494544027 7.94827649827565 9.93076937712572
1.48318305956632 1.19579589170613 2.76349214487077
2.59072768563409 1.24817372090148 0.634050422378022
6.26798028675982 3.79754972562946 11.7233352862282
8.94802459512223 4.30510502974869 9.38187475137735
==================================================
Total energy (eV)
--------------------------------------------------
-775.430336128269
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.07522725728409 -1.57071057170563 -1.76817624927506
0.636099360897425 -0.240308075690190 -1.92335298996885
-0.406683943623592 -0.651823818608640 -1.42942957776576
-0.608853415359542 -1.22922403385398 -0.159986897832141
-1.38921985151448 -1.78539229404100 0.478251447921832
1.83192494624093 -0.104223597191627 -0.674433554371174
0.314591269056892 4.12364019996408 2.53903431726493
2.95666874042530 -2.14928191637581 -1.41348170513164
-1.05076298621162 1.42650767150347 0.101557246847475
-2.04707887607940 -1.83199074982507 -1.42074551207015
-0.363238098836174 -1.34643040645553 0.739558021399753
3.748853830420383E-002 -0.118935280687814 -2.27027668195559
-1.39607436011235 0.328799228909866 -1.22926560964631
0.945836178179326 -0.534181882833764 -0.754259054152558
2.61580239497723 0.670508694762879 -2.21676996687234
-0.931076533821992 -0.362061065784311 0.887116169420011
-1.77508064038340 1.65563597964547 -7.384602936702259E-002
0.648384076385153 1.15328474625129 -1.47877189022478
-1.49699455385113 0.415017402552291 -0.232366280163633
0.801933337621607 8.381941458954256E-002 -0.326932065000565
0.597158715922324 0.472875423088628 -1.54826738320017
-0.209079361382222 0.353522840127911 -0.190636794758862
1.99661250552368 0.701837787562359 -0.402705031317108
0.392057241050463 1.736665719675735E-002 0.835333787884676
1.36355571300229 -2.18788274815113 0.165980021470279
1.19057405079592 -2.14989596466826 0.411944601643958
-6.325876831796888E-002 0.548308129179490 1.87720608541004
-9.075847164556257E-002 -2.66349326877895 -1.71212712392579
0.820989840383784 0.898305719069744 -2.504452787898109E-002
1.09311294689830 -0.616610842934675 -0.940487580712178
-2.59029656489294 2.66627108482004 -1.46000446856601
0.901621100350251 -0.218073960120095 2.31581623234143
-0.983390003215394 0.197198940272875 -0.819842181900802
3.717280103251193E-003 0.514369316152713 -0.718918168785025
-1.01429384636900 3.33119734766576 1.81097419052756
-0.827143762260449 1.83633045575531 0.535851119791377
0.702148953258540 0.182073318429747 -1.57551012958213
0.733564876683813 -5.349760949854410E-002 2.16857774223088
8.165090829996816E-002 -0.337650169172573 -0.967980929694623
1.17186723123400 0.165953943755210 -0.696264315223922
0.198901138222241 -1.06468247778752 2.04208304221522
-0.915503891612586 0.414358523444769 -1.36816811119092
-0.776514303219176 -1.42665442895433 1.05595307282985
-0.372710032235667 2.68372785795822 1.37201201940653
-1.72715970145327 -3.253132354675819E-002 1.40657418203325
-1.15459474430274 -0.706983899672891 -1.99170136708047
-3.38531483976959 1.23432803667352 1.19504815495975
0.590654418227050 -0.278437743791366 0.837245300174777
1.23929827633786 -0.257926893108475 -1.44454670375393
1.64551699568473 -1.69381272485289 1.72701398745519
0.150899396441297 -0.186172792531370 -0.486778784894064
-0.984104073030066 1.85705839295662 2.10215527094157
-1.11738569799474 -0.276773080696922 0.678415048989875
-0.543055202448273 0.369859392377968 0.341759398852283
-0.505217190665468 9.030380016073911E-002 -0.462633589009838
-5.420349545369142E-003 2.036064253531161E-002 1.66461322753797
0.250973222833366 0.392942715002329 4.418153429894277E-002
-0.200921939345938 1.54304725028939 1.52742258795489
6.694654528564241E-002 0.592221217539112 0.113350468572116
-0.248757798338648 -0.278121363076281 -1.70903109484202
0.879193252661660 0.121930328153693 1.28794872516037
0.388652094874288 -2.46173037042295 1.00272365895753
-2.44921167718030 0.196707283949044 1.70019489229035
-0.454406225684894 -0.803785250026665 -5.688116246802279E-002
0.640939247231363 1.56452121299534 2.297179540435517E-003
-0.296896528137980 -0.861875518069624 1.92034734167189
-0.293941612548463 0.111218572526287 0.609059802748494
1.52435150859081 0.590408286630641 -1.53820913303294
0.228288680841120 -0.425668803299610 -9.362264849956578E-002
0.433613655275318 0.719885935512434 0.260776500488467
-2.44823765922038 0.438157885785581 1.36889862823990
-6.058282616319609E-002 0.475348182423455 0.292748033742213
1.47892579251755 -1.47147863510691 2.07874655106632
0.415178857468873 -1.49059956776258 -0.565489813615523
-0.151372197445177 0.199611483749914 1.42501263060330
0.866352099181053 1.48494481196116 0.441024238916961
-0.751223627646797 -1.17434604772765 -0.593412926183692
-2.23583717937405 0.707062576450857 -2.26106229510309
2.84859338957100 -1.62535759787775 -1.65359308829157
-0.298656795350465 -0.771893144596529 0.609108941973218
1.44230642769597 -0.734517739329342 -0.141443253679036
0.795146179841816 0.992809291151990 -0.604377929553196
-0.416745587691435 0.560013570147613 0.134267943800296
0.754553746920108 7.492768052305539E-002 0.441682458854883
0.167303725188458 0.296823179032180 0.909435273882666
0.595393888379956 -0.566730414189610 -0.459960566816160
-1.95572680013430 1.03933487638890 1.63228849412283
0.350605577331343 -5.219008024772040E-002 0.114503948126527
-0.763990494457288 -1.34729098276972 -0.336142447500034
0.301865518280190 -0.194650113710869 1.19978816640322
6.198879710679472E-002 -1.29237030699942 -9.036503655484139E-002
-1.42405269786804 -8.330917049441471E-002 0.918399543439123
1.49200663181180 -0.783826184505652 -3.07784748360327
-3.56151716851822 1.52512190361716 -0.752723188699230
-1.18603874347416 0.116755786987394 0.485757026206121
-3.402265367437309E-002 3.671096148970646E-002 -1.76900670561067
1.08764388133567 -0.866056285223717 -0.126958366539047
0.884275127207764 0.452403625205531 -0.344129403207448
-1.161133987862120E-002 -4.579741366800324E-003 -4.480395520968369E-002
-0.585715999453145 1.29669770260653 0.429146058488286
0.465096841867498 -0.243115660180820 0.101319560111290
0.802429447834247 -0.219417004206976 -0.750640800944169
0.849056792303564 0.261682409258931 0.500026765589631
-9.665677804895134E-002 -0.512899366277506 0.787599467284923
-1.11381262876405 -0.192582355664096 0.278264270090307
1.96609383913859 0.335850016221167 -0.752093511048431
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-17.0253269741301 -12.1339966881871 -8.59097955205043
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.94284642115688 23.3878891555735 -9.61493251098248
**************************************************
Configuration num. 266
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.110936931058154
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.94878531665873 0.107257211575953 -0.131337716111924
-2.136196930772994E-012 9.80714988152022 4.708140529582042E-002
-9.447573447463859E-014 1.703270065225528E-013 13.8977917583311
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.66739794639175 1.89766878049947 13.6894049576559
3.43219604039027 1.11680911429000 5.43328122864128
1.45859315908563 4.28632001586830 1.63796275786884
3.90958221203736 3.49556393817275 3.41792852891429
0.604433255419878 1.29273366934771 6.80985717438540
4.01940524868463 1.21398656421770 11.8141753016408
1.16944734365992 3.55866618469963 8.65293713136921
3.80659670401076 3.69483441004620 10.3857906218828
1.40583162314654 6.72250297024280 4.615190475870203E-002
4.36123068274754 6.04342109727231 5.09072111015116
0.741230066604694 9.02523357308161 2.12835380937757
3.31591295760264 8.56675099632882 3.69195938742005
1.72168836164986 5.87894045287373 6.73018333811950
3.54330525676446 6.14219801600819 11.7347225997641
0.750224250644423 8.39147543626246 8.29778553050780
3.63819963780274 9.74146550763467 9.47806568236755
6.33972217087092 1.28543000564774 8.263378641849863E-002
8.31142028285332 1.26763621557443 4.72185863663286
6.25487157160861 3.97697893443730 1.50421694405707
8.85612354312047 3.11842430192113 2.16385076732766
6.10994183708841 1.86631275904425 6.76362248576940
8.92296279370193 0.977796216405827 12.2508139574012
6.39161261170864 4.33314696414913 8.49352277889120
7.54403324866953 3.63242434565750 11.1869745379899
5.77466147746453 6.52360376069189 13.7783738075415
9.02751643473000 5.96238060553689 5.06568956826012
5.54699253005008 8.81801636743059 1.96677683149569
8.14393187807107 8.41819626992232 3.41825367778927
6.70435654043873 6.72715290756695 6.63540753865391
8.55550699734833 6.29729109257616 12.5154365878896
6.57705103974909 9.37621303379884 8.80865020081992
8.67225023230282 8.52965007974474 10.5419096794776
0.838576580370524 0.845124908432807 2.20559018646813
3.49308184527745 2.07466837135575 4.04209971242385
1.54284682749709 3.47186522377030 0.260486621296133
4.05160570420401 4.50565425657046 4.72761106867032
5.46138683380125 3.30572738685725 2.81916730226277
2.95634079455931 3.88766081620162 2.15116614833012
2.01317772230265 1.48312030763362 5.99431458288768
9.24728529149822 1.92031932656458 5.86257544350782
0.542400319593611 9.47570885504144 7.12219249833547
4.59908283330699 2.35505085428164 10.8347468261675
0.768150971299239 2.00730888062308 8.20863143912145
3.81739872115871 4.58147343541175 11.7549616026067
4.92822375872136 4.18647218393180 9.26120017874127
2.25452807678803 3.53871006417578 9.81944624830813
2.46669747929963 1.57562807960974 12.2931390056855
0.254190805889267 1.35706117505869 13.2568486900397
1.11377480964273 5.81188580003082 1.37673010079230
3.73309773387565 6.93538870103011 3.92465537750869
1.31429453900405 8.33232406728814 0.759710643056538
3.65480972832570 9.39722138879394 5.02620266248511
4.04190734290885 9.17118894927924 2.44160208341677
1.68566523656833 8.42031019597359 3.32923483470512
3.32405507691567 6.34593051948993 6.39263260326411
0.708648628260006 5.98411107128172 5.34424928252097
1.79358896566188 4.31647747620800 7.20333278276280
3.08909098154981 6.56941626945444 10.3212681023077
1.08628068170467 6.92690486192204 7.83291978456150
3.93241794970962 9.59166035745517 11.0677041034108
4.95540781385469 8.93312338272501 8.88855502698208
2.10791173346450 8.83109118265979 9.21434170189683
2.63691156839052 6.61603395224410 13.0685130679938
3.560079408376838E-002 6.73656791289934 13.0273510711199
6.20254719557843 0.354964888529498 1.29659540517494
8.47058943848877 1.99995157153838 3.35814479495235
6.35178129012459 2.85392169522116 0.253850216831280
8.40516027682240 4.53389639990963 5.46803827286812
0.330094853468703 3.78157070574081 2.83771418771488
7.73513476440806 4.29635813276963 2.02825937976508
6.79397015096984 1.38132885793666 5.33096305586755
4.51459530042202 1.53940708435943 6.55976283014940
6.44429324223396 1.01370558002155 8.11554434367221
8.44721593255095 2.30377098842154 11.3734476059346
6.39032394934420 3.43710486973728 7.13016296936724
8.50776871191238 4.70818835558269 12.1492990375831
1.535278659631250E-002 4.37007273341779 9.31885675061957
7.55989752489199 3.88497367272682 9.51080249873451
7.64703585581418 0.685525884842448 13.0986805608994
5.07321646142563 1.10644693442628 12.9736071807534
5.42029012474879 5.30186272009171 0.873449634825237
8.36855324704579 6.87122181874318 3.84419558167721
5.33967778185247 7.83501014127488 0.753443863065586
8.55759991608294 9.49832250695915 4.58682647475098
9.04479909103865 8.68184289651482 2.09059463602159
6.45031321836722 8.35667758738600 3.24658563924595
8.29881884544647 7.00915100607038 6.31640136100086
5.95408759180931 6.00382799213576 5.35675286754101
6.67279469132843 5.87046426937191 7.99773932341888
8.22128227188628 7.13606409226441 11.1553432568987
5.76659271791834 8.18590226647025 6.61641452422636
9.51331595820066 9.52601787231374 11.4624695207647
9.52539659389185 8.43314079921951 9.16335982178426
7.32646932389501 9.42710107346081 10.2600674587776
7.41670061006835 6.68893448208800 13.6341262228448
5.08698569373742 6.56672459014815 12.2242185632999
7.63105112121881 8.48037395980075 8.25673815167226
4.99756120879451 7.87224736055001 7.33235251574691
8.88417294162404 2.57334814918818 0.846493879163493
8.70822984524446 3.83902537550688 4.79671981138732
3.65377690190835 1.06070232485673 8.57103732431023
2.45397749388962 8.01210103777957 9.33773150964569
1.64062968982764 1.01954596438765 2.77433563098563
2.41454933951091 1.08008925816459 0.683200338697199
6.11974424854525 3.69717368223435 11.6069730942017
9.11615073695376 3.96416083702625 9.28782140457497
==================================================
Total energy (eV)
--------------------------------------------------
-774.332721002003
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.980381227705201 -2.005028878066701E-002 -0.973225415066620
1.38727229282622 2.02191338093776 -1.49487702386468
5.294779191229652E-002 -1.71408575574795 2.10301984130869
1.49205408378648 0.554336818680962 0.699421926543269
1.08824092632941 -1.23664287727541 -1.21573077631733
-1.54827230922961 5.602930260912451E-002 1.49864134750726
1.82583224084282 0.252866397481871 -2.23196351128399
0.221723605031285 1.63194434067807 -1.03569717733385
-4.34092579821282 4.21029247887595 2.38122299422412
-1.37569395886623 -0.682663114503793 1.17076825703833
-0.803138194915962 -2.39264301465337 -0.984833453288735
-2.30588017555297 -3.63514618174375 0.850085004564290
0.923386189894018 0.233685973215011 -1.52616977984247
0.898904933119910 2.16163578138880 0.459421270948395
-0.539305624260721 0.704926846889380 -1.74002830165068
1.68960786829622 -2.07724763186094 2.989829039154482E-002
0.583872094662216 -1.04081882386024 -4.52033949154855
-1.76854945092939 -1.14408351589671 1.61246426345845
-2.65124558588592 -7.389027618271225E-002 -0.468754795210399
1.51572929789641 4.971939604171769E-002 1.91176903637330
-0.385268841330241 -0.306300063111832 -0.483943246371111
1.54633149609083 2.05937819969940 -0.776341782885049
-2.22442320541094 0.611801487056770 -0.161819414223577
1.40547107496996 0.875039303622378 1.07942095159381
0.225026445989721 1.60732675914314 -2.09268888148312
-0.927152928710032 4.27126692542176 1.73876143398789
0.491721618873369 0.569101333371427 1.518796504980127E-002
-1.02683033542172 -1.06344400992160 0.395159940328756
0.646961575492625 2.03051539718718 -1.22968407752053
-1.48538307065152 -0.377588036141753 -0.492454158679565
-0.245380748038236 -1.80324881515137 -9.590710629459372E-002
-0.883756582296851 0.632874611675706 -0.646863763243432
0.492543661246080 0.366797055752347 0.955567684443557
-0.279293624304846 -1.49296125652236 0.675698052100503
-0.920512773526005 -0.638593293212570 -1.20000267925314
-0.825153154379699 -1.51129156888934 -1.71791420334791
-0.319715268429155 0.917859925540304 -1.37757495157306
0.343541686351122 0.599506833963520 1.55776724331861
-2.30289344950534 -4.059988252027025E-002 0.637621795597777
1.28498219038057 -0.179482016187110 0.526909900596391
-0.101983176128581 7.685313897850249E-002 0.213087146206871
-0.770309839108100 -1.14630264049147 -0.695760556081832
-5.380101923301388E-003 1.36384781923425 1.39545957707180
-0.674836181545575 -3.19367053800562 -0.135546680304702
0.140286123459911 0.472346876443938 -0.580489653330034
2.84720928322751 -0.670762464622068 0.617911945531992
1.94415278797396 0.568819388287263 -0.942120910985764
-2.09361196003927 -0.485805173078854 0.289806214102462
0.558397255779704 0.498295930918664 -0.479301215859214
0.158522243351554 2.55141632755882 -1.14240307178776
0.102933972419617 -1.05433289019646 -0.579704449882455
-0.429444065241312 -7.328860542048435E-002 0.411530344214767
0.495020176740096 0.912828501921681 -0.757560849820693
0.750261820558839 0.738402722756211 0.890357833014511
-1.00734722811537 -0.185357884427300 0.181994444449508
0.647289259412130 -0.243232244204690 1.10858645804129
-1.13893885619503 -0.403053904843244 1.98366140852804
-0.770496159340328 1.29280122821523 -1.17001893704197
1.02589159960041 -1.35815768870537 -1.04808532397422
-0.933058341496836 0.747241513364005 -0.279208521568214
-0.407012340271632 -0.394893923957334 0.420744293598287
-0.242412526176446 5.97153975143543 -0.995154771652148
2.62145976105344 -0.886470438366816 -1.59352148246196
1.65638809970527 -0.452084891321855 0.958334417074287
4.020441476534793E-002 -0.607650222593901 2.66608227360641
0.204737669224501 2.35627655288485 -2.64352190197212
0.501087082348745 2.30845084885094 1.84187237494779
0.787437250396979 -1.53478936619111 -1.99148039572530
-0.293321757869972 -0.477762859591796 -2.00160611494110
0.369381936560164 0.416455915030228 0.412807489905779
-0.241040785386380 0.798757665339667 1.05340728507964
2.381076418333760E-002 0.298742572406157 -0.371672217952643
1.00494813725466 1.67401659567926 -0.900211434613709
0.115202788273913 -0.675155891742111 -0.566242590371710
-5.967890738940717E-002 -0.841081081203074 -7.185847575082469E-002
-1.20798280409278 -0.571273627114134 -1.08001592199219
-1.72479198848017 0.485976001376853 0.153808678651867
0.203334782229932 -0.287622733160794 1.52014679417303
-2.25949502392522 -0.265619196651182 2.40128453427661
0.274501085692317 -0.762785633598103 1.11543942591524
0.892291223376415 -2.29841670658724 0.866872028209829
1.44690258809465 -1.45181132720451 3.457514626455022E-002
-0.113390223668174 -1.06411568088148 -0.984251997200125
0.211490751079324 -0.856589978096014 -0.549658816215148
1.25816500362201 0.840348437611705 9.187180733097412E-002
1.32564546387617 0.714350805527701 -0.773524742322201
7.780363592358806E-003 -1.51879114732423 -0.712131116240108
-5.447413517559637E-002 4.019825154634611E-002 0.461025310848092
-0.685739481083661 -0.617247447101374 0.794826084302417
-0.114648729182296 -0.331518589056374 -0.481049092032513
-1.22001464194518 -2.67064089652633 2.58312568888854
0.564293446172698 0.474420067796193 0.894237627753467
-1.16394073769449 -0.293723787186072 1.44852384590372
-0.826592755589144 0.285559789622814 0.238518361676330
-9.772727944086136E-002 -0.598301875476626 -0.263320752285381
1.15509923594417 0.577718408987638 2.63827374201239
-0.999152059718692 0.113189370144061 -0.674925400517559
2.03288595283583 1.52242602501049 -2.14563729916292
0.333053805786153 -0.635482205873448 -0.466031101701930
-0.519232899209116 0.746557840847480 1.30651616009537
-0.887930525990446 1.13899143255632 -9.791138771470170E-002
2.77485638632303 -7.12857170332634 2.39456532758316
-0.714812783789154 0.380999719988451 -0.576175224048934
0.629914516233952 -7.512950712365009E-002 0.681386241455003
0.811755663108612 1.060902720438041E-002 0.101396449275710
-7.185110965890025E-002 0.758240723554395 -0.236352671806135
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-32.4930297465952 8.47137825640902 -9.92419164065837
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.84032633431958 -4.72636456514261 2.25537586637000
**************************************************
Configuration num. 267
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.116367365867758
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.95040446085124 9.494109808200588E-002 -0.169426290567363
-2.136331563314265E-012 9.83087406202761 5.594957634210664E-002
-9.396880631898611E-014 1.762154252293855E-013 13.8816027142157
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.73531910728494 1.86042769137282 13.5828271169470
3.49953023155440 1.25545042630327 5.35779771878216
1.48235819237395 4.24829248933268 1.66054888911171
4.01135749598056 3.52192631042505 3.46160477744250
0.650206813788465 1.24787762174878 6.86822939467951
3.94093668816267 1.16708991219530 11.7674206384038
1.21964362813335 3.60321330481093 8.56458969103484
3.79623758642296 3.74067567165243 10.3308066768591
1.28946332111741 6.95932161692405 0.130413604029713
4.36931796094841 6.04622893315405 5.19479802184683
0.780979214315530 8.92852866203247 2.21741941260355
3.29892070209404 8.51488466396283 3.72338643723357
1.74024803036254 5.97491052252880 6.66108937773283
3.61155595146062 6.16578538379432 11.7297208852282
0.917981467405946 8.42929214420138 8.22898517075346
3.60582823100774 9.75581971239382 9.39951508927495
6.30320511683797 1.31445677885133 -4.973920229425664E-002
8.30695593785618 1.23383661819611 4.67435658954693
6.26216641922224 4.02341356271504 1.48164719706791
8.97493857512576 3.08191041683043 2.13436424506618
6.09133995498380 1.92019704083027 6.69847275129457
8.96657874611946 0.940610559083861 12.2246371199788
6.35726468459489 4.40298149114120 8.52190628566307
7.63216493775306 3.56441055188847 11.2196803929404
5.80269502341964 6.63672068525148 13.7088835784321
9.09098582451802 6.04142163801617 5.04445318684147
5.53381758376545 8.87056277858375 1.91700752290152
8.07518470099779 8.32400857887683 3.42583812637743
6.78125401008939 6.80285534484937 6.56530213705605
8.45389428826305 6.25051741630145 12.5394057861284
6.61673718748435 9.44574843354168 8.72110448855193
8.62826773997542 8.53999751378587 10.4616515349939
0.804137451546430 0.751743965965354 2.35880573657598
3.47284623922708 2.14112036061557 4.03015618311649
1.50415341388993 3.43556971880419 0.144121361867766
4.01640846852787 4.47622090834662 4.72665228961535
5.35687586102368 3.29282817026774 2.64593317486354
2.95251832830278 4.01105770773612 2.31327421149574
1.97883136135440 1.38825579480302 5.94635161012708
9.35671422710065 1.95746977189678 5.81930885901580
0.523288579139149 9.49631162640153 7.06670307875272
4.50195576251788 2.29847259273976 10.8213604814852
0.767362738006435 2.02461643642186 8.26024142720371
3.79120239412340 4.53096197937596 11.7057900826213
4.92347189942450 4.29302653865843 9.24365260687287
2.34983277868464 3.51047321775527 9.73380316697223
2.52387990251226 1.58952347605666 12.2043928737267
0.245270307194273 1.26145969512088 13.2826992783056
1.08315490282331 5.82027195987199 1.37564584438848
3.87305776835491 7.02365636378711 3.91149117007692
1.24777621130371 8.34824120762274 0.795084227223345
3.67511560289278 9.41598918210213 5.06204816257239
4.04270514195927 9.23160459796792 2.44805376938399
1.74708499917656 8.36160542859095 3.38923765539199
3.22968026098489 6.40854672344145 6.35847739039076
0.807662875068950 6.12641012681568 5.42264388578819
1.66240927732456 4.42039624443848 7.26249107217153
3.07855960501855 6.47428979252472 10.1725471039438
1.09509522479891 6.90935089566800 7.75700428252920
4.00193558141697 9.61435898070719 11.0098907491921
4.98956779699199 9.00207211127492 8.92344456316328
2.30304027637254 8.82852335011821 9.13359817001604
2.66929664058505 6.54768096000232 12.9495985073760
3.167893956530531E-002 6.74862047424492 13.0525506130545
6.19004652051252 0.412449175465842 1.37908432409621
8.53416626761563 2.09952548904302 3.32775912431497
6.26789833859675 2.98577986099159 0.228977077791262
8.45315423792555 4.62087755534634 5.20514127668508
0.389151657332631 3.70095354905504 2.78117467624197
7.79454021794405 4.26622299550729 2.04180579403347
6.80292048326134 1.38508258181940 5.30010629221173
4.52532419965619 1.62217587112822 6.50320184067264
6.73255489614623 1.13276334081508 7.94472824624302
8.47397434179821 2.16213182182920 11.2134946307281
6.45401147715745 3.36645195152743 7.17420696044022
8.44538478459720 4.75176429736735 12.0395490903855
9.94432354812986 4.45944566113554 9.14277982749017
7.61786493830861 3.84498692910205 9.55787640114973
7.53720222104888 0.557479437058932 13.1225820350881
4.89473607559093 1.13645995111816 12.9629795090992
5.58421233274604 5.41013679040634 0.861279837682358
8.51473592507689 6.83645205513710 3.69930364525512
5.34389717301433 7.89977992299956 0.652446571390861
8.56247162568625 9.50518755614159 4.46716163129938
9.07243879613462 8.79028078231993 2.16020736970066
6.45382675167428 8.25014410933031 3.16116667336614
8.36452460543171 6.96631845048853 6.19519301828520
5.98730364366827 5.95119450623878 5.36161825662295
6.58620872125475 5.81617024531132 7.84705651359330
8.19234885596325 7.15269570484907 11.1003377871328
5.77509618212587 8.04096970445827 6.60405459795184
9.59173116924738 9.51599456040212 11.4672368653374
9.55060429057164 8.46008212778056 9.08432332302125
7.21509038707422 9.47019972365687 10.2541316084983
7.44689749572027 6.70052588541105 13.6555330594960
5.13722704026193 6.57301865612429 12.2167761297320
7.41373947358152 8.52047155236325 8.02364782581429
5.01776670958079 8.06786119765665 7.84913329724906
9.29236056088160 2.40852710218218 0.863197763300892
8.68529266574191 3.72761308134135 4.90501258404294
3.21889490397185 1.25574320371665 8.76833632108382
3.03460123100956 7.30087205786299 10.2575274371285
1.59577861854460 1.23315660527343 2.52732388873920
2.50177388248197 1.17408950727780 0.755763568182761
6.28799367132441 3.38349976675953 11.7379886259301
9.05409451375290 4.34518041439355 9.08452839645004
==================================================
Total energy (eV)
--------------------------------------------------
-774.897748327105
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.838674674588851 0.298060980288388 0.693623295424310
-2.59639347726907 -3.11305341255463 -0.316767162252195
0.749790664361727 -0.112962780348713 -0.872886367868091
-1.32563951575157 0.845716970208911 -1.21207186795239
0.441289681524036 0.991378274018172 -2.10872300447385
1.22628842961156 -0.306568580206677 -1.17459177335214
-1.88785299661029 1.633681850584467E-002 1.63569667921964
2.41176608876051 -2.02315349340928 -0.507579468809786
1.18455577746071 -5.14124738096608 -2.16174972766451
-0.776170829466107 -8.659901115225466E-002 -1.77996437837279
-2.55389858148281 1.82472426025940 1.55537733738131
1.49165973908690 0.616539139977564 1.08467592703628
0.265179383566133 -2.30048655180081 1.69373312430816
0.481741159754555 -1.99903464601774 0.565973301336033
-0.958571703053560 -0.102742722280079 2.35926575265389
-0.941551276650585 0.177956524354480 0.687742752799113
-1.89986735247323 -0.248713060577327 1.12956128314705
0.499005848974813 0.982329756577076 1.22130912208849
-0.275333995992177 0.665473603545868 -8.210285869861103E-002
-1.03923295664903 4.916492702427856E-002 -0.142771357813139
1.35109248217809 -1.15959024288407 -0.918834032465341
-2.19493639177178 0.255152139621766 -0.565013791253735
1.17266262431164 -2.70482091606002 -0.690225233075027
0.866973895832696 -0.349886490262796 -1.16422114100865
0.629144373632946 -0.690812387058294 0.228446790678441
1.00419617441198 2.13902160499713 -0.640887604497139
4.532265446005602E-002 0.152822496363693 0.738001156521158
0.938948652103354 1.68205117135852 -1.58269320814723
-0.760405960675889 -1.33049615523309 -0.776218958931767
3.03722130607434 2.89522932856089 -2.87654117995911
3.639901931720114E-002 2.34756199465345 0.198264803669474
1.28246916209666 2.03176908834939 -0.240367808302048
-1.16718301092674 -1.25440581910662 -0.646780718326213
0.127014431194089 -1.35469872789298 -0.255089429648023
-2.448658572067315E-002 0.549173299872121 1.48425072338640
0.240529067497734 1.62378581733111 0.932176516073522
1.53754516950463 0.703294306603441 -0.497235774592660
-0.547434636862309 0.392709369476998 -0.191422781810282
0.723002109407374 0.548932640661628 0.104388299282679
-0.945194244958447 -1.30109962676427 -0.909145534626743
-1.326844864516292E-002 -1.74802015816234 0.993876428130058
-7.074014297626975E-002 1.85836075356176 -2.48138843503542
0.476885140268197 0.920413326490940 0.338239111485652
-0.547046725752262 0.945663533596062 0.495810568800333
-0.715518919051771 0.174591968315359 0.298257336918794
-0.114333976741601 -5.244652061489289E-002 -0.830881901188142
-3.00274727232378 0.838682861129369 0.504761143487532
0.863278745364772 0.578711113426620 1.31750281790312
1.16704784562348 0.244700833839543 -0.981588847003103
0.926390480873138 -1.22006361022129 1.08006907525707
0.961901932874020 2.39970551674885 0.172003877047646
-0.624762737864326 1.56565383329252 -0.388795926098727
-0.353053312314815 -0.338480731127992 0.253691077990976
-1.26426531071004 -0.208152102508279 -0.101919018024523
2.49164700160276 -7.907818858121018E-002 -0.400400102083521
-3.10357763018808 -0.514570655415722 -3.00745804321141
0.719609671159897 0.542939977829140 -0.966084808407053
1.75788027996730 -11.2398388009497 1.22783846554046
-4.360436787077822E-002 1.38340220898340 1.17896985984683
-1.17582617738596 -0.485866381792235 -0.810436765342833
0.699206314960614 -1.35762039820771 -2.38128695427228
-1.12432238002463 -0.326018737239882 -1.13411391040454
-2.80712157916982 1.69327739135181 2.65203717252312
-1.55977212835347 -0.877684572296457 -0.380749948670813
0.435545782063341 2.11051291323629 -1.35852592416302
-0.786764835399673 -0.389861775622136 0.727391051617082
0.889247222820323 -2.32544851333543 -0.381698480284462
-0.102940305038525 -1.42371167781162 3.551294990548900E-002
1.22691857815610 0.752255966019726 -0.621696916985496
-0.348921863621158 -0.550669849371989 -0.572630074699883
-0.157072366730770 0.807733492403237 0.143750842672001
0.237807294454146 0.479555391846004 0.701753778195719
-0.290006831585891 -3.12737266380173 1.81338367437891
0.452980280257918 -0.233632421567963 1.01476897951035
-0.346627098815262 2.96631070970031 1.08638712967022
-0.393411646815669 -1.61989616669637 -8.700211134652444E-002
6.02800205568168 0.838584945365094 -4.485729837462083E-003
-2.60308208295699 1.31293011808215 -0.268187676955393
2.11686751379756 0.921875085476938 -1.12065103643444
3.39117532568563 -0.744705409419853 3.89101425142779
-0.113908069853252 -1.80419084155043 0.720055955927544
1.38696110429783 -2.03086273620910 1.14574174043204
-0.590713781635051 0.924911819139221 2.857714424204274E-002
-0.495303189452674 -0.737445581559934 0.572344738490660
0.877759887652731 -0.643137290873720 -0.313741007924327
0.340478433728937 0.759399848131667 -0.998262979534470
-0.597493011254930 0.179879773040430 0.838294333046004
-0.491326478669510 -1.157519206380894E-002 -1.508120995587707E-003
0.565548193675267 0.943403274368671 1.17346503373724
-0.220462106567030 -1.14849090615628 1.01891141258107
-2.12012907850370 1.16416480413554 3.04378752502887
-1.60611512121166 -1.10555264261563 -0.684907666371864
0.180384437297497 -3.548038026030404E-003 0.408641019215406
0.947718469936527 -0.739865359917275 -0.588009487041479
-0.846254829265414 0.191387549970655 0.247028986440531
0.399189462436489 0.597362427831516 0.200080995797461
0.630436311957534 -0.710224650345065 -0.276393312962035
1.77998520147893 1.10344980131457 -2.16808984196845
-0.770500106912907 0.172071116249436 0.174679521677676
0.352576800201680 0.278162394830420 0.146422723599740
0.672722521975094 -0.543828157840013 0.254076641034637
-1.47959941498040 12.5610036957852 -0.464921754597343
1.50777260767607 0.524429693704781 0.415986217735434
5.993451137654937E-003 2.118013790199611E-002 -0.179180214575001
-5.776717472159176E-002 0.250413226673771 4.833142921653862E-002
-4.58596394799542 -0.887590792981230 -0.412654214178219
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-23.0267774817747 14.6673383998767 -17.9211900519673
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
5.74501741936682 8.28085869642593 3.11389321574908
**************************************************
Configuration num. 268
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.116367365867758
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.94129326512701 9.191311546282420E-002 -0.198106714087008
-2.136924558748424E-012 9.85556870505031 5.530225194679481E-002
-9.298047959199566E-014 1.796502195991658E-013 13.8603616000590
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.70045148046530 1.89506701593811 13.6518353914289
3.44645814517533 1.19237711557143 5.30085706219239
1.52124841374662 4.26325036311930 1.59164306601967
3.97146496642607 3.57862810102140 3.41492406924804
0.702483727692659 1.27029301713080 6.73227338331639
3.90390585438282 1.21470504488882 11.6888201616421
1.15094841437486 3.67259189003202 8.65485169607289
3.79692893351825 3.73573717185651 10.2720288035653
1.28673134606533 6.90243370285152 7.324884937380137E-002
4.26765297887998 6.00109567331378 5.18295269864919
0.719239226914829 9.01191322699286 2.33063956997681
3.28246052685799 8.48973220865469 3.79726754492256
1.73391902011938 6.00067115754263 6.67937630330228
3.54284773895550 6.22418191597130 11.7109426634606
0.850614989036534 8.46849037882631 8.26819328422981
3.62846870296259 9.71795345344579 9.37215237662024
6.28148795371621 1.26476970721070 -6.611007069993527E-002
8.35013454443286 1.24085916552237 4.63755072658581
6.25273449990931 4.06657664356705 1.36761183679410
8.84504381794497 3.03856622942868 2.10240920557333
6.14447567475574 1.91688207787400 6.66870152617623
8.89597193881929 0.961921347172890 12.1542764505357
6.26610102921519 4.37351263835613 8.49386855252620
7.69404064440046 3.50391564836825 11.2055931470035
5.79759870576838 6.70254614170719 13.6532218365231
9.04027030356168 6.16206080783665 5.01152394022594
5.40658591536093 9.03760259552226 1.82922925582869
8.01339681838495 8.37989623906016 3.28358538341148
6.67984468860488 6.73398948243035 6.50472864014112
8.50864572861767 6.38415669512781 12.3683220511985
6.71381336744301 9.52053139433632 8.68619035714761
8.66525634897365 8.62357947625619 10.4157246504243
0.979159982279566 0.749721660674650 2.40945088958152
3.35748580803868 2.11351468600105 4.01065873493851
1.47738461116336 3.47439225969411 0.210057282397606
4.09791928805509 4.49367937088583 4.68552320875777
5.39346292218624 3.26965998217432 2.57215055546842
2.90366421427075 4.12913713071501 2.34233233123303
2.05598635456063 1.41166565093374 5.93311099090191
9.40835065542464 1.94392501004313 5.66894300056913
0.531614136553908 9.46120098183290 7.01752212195106
4.47100438919843 2.28001321807521 10.6216851564561
0.829541151364334 2.14364324154682 8.23475949370901
3.63357066563204 4.58388486709069 11.6451568795260
4.78052674429601 4.39862502380391 9.21397676882973
2.44191344950512 3.40220919301438 9.58383768779490
2.43589755952036 1.66650060038743 12.1285695574250
0.265800529752451 1.11741363463964 13.3246398766755
1.12924318484131 5.84612664647459 1.24713749771467
3.92447149836255 7.06790277749116 4.08204008335101
1.41598520302160 8.40479971194887 0.861263698748353
3.70102655536715 9.51391601192117 5.01842185834551
4.02277760748044 9.28557374368581 2.54534188983760
1.70192963136372 8.38390897176798 3.45167301140998
3.31774301294558 6.23856327520311 6.37448262759640
0.724766329133064 6.10659332058035 5.31049449307219
1.57027901577643 4.48763486591937 7.33123053921175
3.11854247844456 6.53286306933075 10.2321233301052
1.16232540007178 7.02084717232917 7.74744257921538
3.85978353899633 9.57117341224028 10.9293568400069
5.06800385570367 9.03141281690132 8.85141536438152
2.32730917962052 8.72767388396304 9.01590569659457
2.52822477954398 6.53441752838023 12.9984959694480
9.92246887836404 6.82447108364679 12.8449471356786
6.25619147320348 0.588012572896638 1.40067605640316
8.43204859056490 2.07680097887169 3.26126847926644
6.32957610015660 2.90039651787165 0.189200139456761
8.46309397588913 4.62207238421666 5.19655074373123
0.359304965547892 3.67821472404338 2.60942770132555
7.77094496008847 4.18883335551241 1.97792316724819
6.85066412879375 1.47407867874202 5.27762015565211
4.50288973248997 1.78276084690564 6.50535490097637
6.81632537758339 1.09849065262412 7.84541377536501
8.52922987528896 2.17358292351176 11.0937498838502
6.39670619969500 3.48262313566395 7.15540218184284
8.40359785136013 4.75015599873815 12.0196143936442
9.86035520426472 4.55976079904419 9.15801728661682
7.33386859275506 3.92044185432595 9.59686366834495
7.52601955873438 0.661880632032407 13.0157130940219
4.80408915186303 1.11609964333133 13.0631572855754
5.62266212644175 5.46707797253039 0.950795965638759
8.57122563837721 6.85431745116900 3.65179335516980
5.26580429892831 7.96515239676933 0.581701896513147
8.45284089281725 9.44331610078715 4.49388893652783
9.17679983139587 8.82211659697703 2.16341017853058
6.42675460792836 8.25842027453490 2.89747814647713
8.27874408836346 7.00401664406825 6.20993568277667
5.86473993009623 5.88901075007757 5.35922391887175
6.49644335528897 5.87607818341526 7.89340781468306
8.21201946685875 7.15748658448446 11.0316924202400
5.71329364290399 8.14822831875431 6.65877758540086
9.37811387111135 9.47265653207249 11.4830136949599
9.57630795195127 8.46991846138783 9.10962838112179
7.18201733546220 9.37719771674260 10.1907303285699
7.47432319698799 6.62020242426173 13.5334628126963
5.04853230206032 6.69051440792669 12.2205221169185
7.69475835670728 8.74764933520547 7.87524548540365
5.31624127316486 8.04753152315690 7.38326416041918
9.01728378485018 2.34590956597853 0.779803401290238
9.25508263284634 4.04441764181539 5.05950391538262
3.28013138892053 1.00952683904838 8.58178009087472
2.76578500311443 7.12851708042472 9.81164139506806
1.99415048749389 0.891542682912278 2.49664906353351
2.73019980516249 1.32667058385966 0.716149129917542
6.45358807378594 3.38671326655180 11.9195568242277
9.14345287080863 4.06718350454349 9.24382902389141
==================================================
Total energy (eV)
--------------------------------------------------
-775.861603485111
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.110484420132742 -0.795845963827597 -1.66833254515210
2.96899680222699 1.24111165028065 1.50932207446805
-2.44740081378123 1.80464042615736 1.07991679198187
0.707959666462237 -2.82705977179901 -1.34230244506579
0.151597167767261 -4.820621157386146E-002 2.87313901060565
0.679714904064246 -1.61796954576829 0.859866241155930
0.395757341538760 -0.151433448884416 3.169864782552516E-002
1.20864165760077 -0.151102789023835 0.821194226305010
0.233186705285664 2.24979247833476 1.35246907614324
2.62683775375799 -1.48793869584062 -1.57769514113278
4.86639166853697 -0.497332292733860 -3.12397626054193
-6.969954429177513E-002 1.51124220390632 -0.121513799059462
-1.35470090935970 -1.88456259980828 -0.671944585826929
-0.140105264405728 -1.13336389234943 2.65629216562503
1.55705116522223 1.14777782379492 0.650180763380846
0.414427119261947 -2.62270358899973 -2.32987906004714
-1.83769011222375 2.50314208637667 0.261406964656555
-1.64307361889091 -0.310725001703263 -0.154331669432758
0.285839240719951 -2.55142571078096 1.08711997205211
2.63260085085969 0.273592006242596 -2.05914421395041
-1.17818320510652 1.90600022209686 -0.761806472713898
0.903703415767517 0.757373229055062 1.41897080263800
-1.06931969340402 0.904387920761738 -0.453626735693243
-1.62118172590398 3.53033840333958 -0.694299415807855
1.87494968088764 -1.76366958146542 1.16181037791146
-0.347075104743999 -0.762594662280991 0.605602857669408
2.61795474989622 -0.501482120191497 -0.644399671693076
1.71037512667256 -0.692189909072634 0.332503956603271
-0.631487805738645 0.186044548940571 0.987744557560238
-0.135248733533561 -3.12431326025560 -0.855841258566362
-2.44561221240776 -0.551592404341365 -2.25600678554155
-2.76598707366722 -2.66765040688327 -0.937280825330139
2.06665705762049 1.11971553108728 3.134035614285244E-002
1.28253603353521 1.68827991902232 -2.19482600519819
0.169246751892822 -1.49432188886759 -1.65739468111404
-0.954178689906740 -0.470076682184693 -5.184656655372839E-003
-1.34616741302534 1.32205249021593 0.518057588924414
0.951571878877105 0.262079665945567 0.244771004703646
-2.38658616909950 0.371849088716273 1.19285684862350
0.147191601078850 -0.685180452555791 -8.990348061364502E-003
-0.138840408695225 1.55887234611016 0.634516401929489
0.589453131594035 -0.193830596491479 0.111734373982038
-1.26571700285573 -2.38884109170446 -2.73378843846488
0.174629030329262 -6.924656518521068E-002 0.212105707674491
1.44771968100470 0.518886187922985 -1.18751504717584
-1.95478305877989 0.349333772891272 -0.412530618001265
-1.17091266546516 0.662842721155014 1.33382100935663
-0.267488456650945 0.970691293115235 0.109547429344592
0.743731764528400 -2.30633902296956 1.66368734215705
-0.376329860991542 0.732649090366436 -1.66962572008965
-0.933835550243182 -0.753661402156986 1.300081046508068E-002
-0.430219096191224 -1.38127086203547 -0.166573143635548
-1.05980910490041 -0.213391585540690 1.262552745895613E-003
0.686657255718414 -0.653253720149361 1.38874803619378
-2.40666229189886 0.640116521850609 2.67698655579127
1.55298361251022 -0.101216091676204 1.37805962065466
0.510561900612614 1.24979756028304 -1.25271707212896
6.12507122053425 -10.4264779488606 6.99936985518694
-0.196058681383473 -1.18384343249351 -0.454025239711057
-0.243648276123701 2.15046802579475 3.25855754221357
0.586231805658229 1.03694372810468 -0.530065198581767
-0.570894218266748 0.701316068243486 -8.128022398947193E-002
1.52129645081078 0.411029924208462 -1.57549696568287
1.02048086580580 0.708571053785682 -5.871200249795191E-002
-1.43602603771323 -2.03607119435667 0.451061652701442
-0.399121486542762 -1.92398697165178 1.84519050887184
0.310608492373888 0.130067430516049 0.155723497158141
1.46881854311196 0.126298456678963 -0.491268996670567
0.120329051167452 0.127966876203205 -0.112159205289467
-1.79485852537369 1.79667181627677 -0.571952134009953
0.274071729468766 0.295485473021416 -0.255473364068243
0.149074737929575 -1.02087843288536 -1.39209489211168
0.152833187082699 -1.13669438795620 1.96337798097687
1.74812575098733 -1.94666616774442 0.497619104065471
-0.305091331939289 -1.19246183485835 -0.541201581609872
0.457563089887706 -2.872873816394176E-003 -0.430990492016813
6.39350072300421 3.48368494089757 -0.664424653717471
1.08755024910749 -0.465407564197509 1.57460820063764
1.19504014429533 -0.161982447579063 -0.914557372993369
0.721973114851620 -0.790397830888420 -0.583234137717321
-0.812059954264656 0.878551094037157 -1.50717286920913
-0.896394567467898 1.36611971859440 -0.922097904989368
-0.387035530212027 2.32042084388669 0.920123715071787
-0.554467142164761 0.818857604019837 -0.275146503804874
-5.20050391312507 -1.04022150158996 2.484444625512314E-002
1.12067801255334 0.694256316511893 1.905842523488702E-002
-1.03973551446313 7.351876544582900E-002 0.173116190893796
1.35378720381974 1.14206554321310 0.568705070399037
0.387505410819450 0.734466637139054 0.346022016225144
-0.132650612116180 1.71841304740751 -2.26647338103214
7.22197547506256 -0.464154603695366 -11.1514615519666
1.55391338510177 1.37319111870268 1.52646648302221
0.129289451918194 0.125224990616811 0.132992379591449
1.85647905073874 0.127653637202906 1.16908299695320
-2.90400939909187 1.13493015596661 0.921669930049271
-0.118456788082931 -0.220536941414756 -0.168755663116479
-0.566860198234533 -0.146384867028162 0.350061310257202
-6.37292255994901 -0.922147683626860 10.4875099139501
-0.364482663563513 0.162230270442177 0.750051047490965
-0.724338842878762 -0.172808865551940 0.192943906009702
-1.379633082648183E-002 1.36196268392995 -0.257332925158175
-6.41126091580606 11.3749130010772 -7.68007992099629
-1.99603286484871 0.169865613616838 -4.494207049778653E-002
-0.610458973610561 2.787831006016468E-002 -0.176774870412430
-0.530697362249404 -0.396703909993002 -0.130955857994013
-6.24726486742072 -3.57440037215758 0.665480628987753
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-2.00949171858878 0.543777794782150 26.9828116448336
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.14124111237154 -16.4858989240527 -0.476025329556123
**************************************************
Configuration num. 269
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.116367365867758
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.93726862179515 0.100884193642413 -0.206320816619351
-2.136602971074615E-012 9.87665772965086 3.626078979437004E-002
-9.334835815004056E-014 1.807958198323540E-013 13.8462519078010
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.70330001661858 1.86694426369682 13.5555129105565
3.45545036627442 1.21078164826948 5.27315065951892
1.44983585408193 4.28605849278796 1.55044931650131
3.92475739514716 3.48014727729518 3.29471573435041
0.695332633692176 1.21820510371041 6.75656855671452
3.85505413716310 1.27542327029740 11.6982437143802
1.03439290821940 3.62735086774166 8.71707291063545
3.75912384700066 3.73597009528998 10.2604028792518
1.34031286524880 6.96761081436986 9.602240626921967E-002
4.27667724098500 5.88415414632406 5.11687180845854
0.819850351545639 9.02408831408905 2.17716063794663
3.24026871372172 8.54818579237977 3.82581771688068
1.59797323214400 5.98035118244428 6.66661094572281
3.52794805826388 6.16862662925656 11.8058111056302
0.804180869536461 8.54868581422457 8.24019341499187
3.69895320652239 9.73285707941803 9.33988259127683
6.17073845539759 1.35227474908979 13.7037294977633
8.28690525168246 1.20048235048107 4.65357412016571
6.17821147144103 4.07889523142177 1.35786479837524
8.87504465769178 2.96255875631312 2.04856079538800
6.11401108871764 1.97896230073405 6.65450952769161
8.91441498810284 0.965346009781387 12.1734037925520
6.16599848110586 4.47215630772174 8.44528013294076
7.69065191642434 3.52675068166141 11.1583947443303
5.85045498575923 6.71147209104527 13.6380120076946
8.93097421040637 6.15381924009594 5.08741544380445
5.48015698847090 9.10632802432736 1.72725609462894
8.05892191922133 8.39788267851956 3.18883515985265
6.57403503343391 6.77441651204612 6.52931315323784
8.54590448816816 6.38723646550956 12.3122011053633
6.70465425933164 9.48135402633234 8.48002494981453
8.60157280765115 8.59291542034153 10.4160395611030
1.12252834338566 0.846937696170854 2.43178499489522
3.44325938523035 2.08093134488690 3.94633290340525
1.48497307741285 3.39912040302038 0.140790538907481
4.16258795776439 4.38029005766824 4.64570916363235
5.36903544174800 3.35504538436462 2.54148778091775
2.93895072611586 4.21952456394257 2.28251437629190
2.07665423415783 1.49261900079889 6.07071855378589
9.43295084137852 1.86624253019129 5.52635773202957
0.527990200566453 9.53168348903596 7.00280593117253
4.50455532004779 2.29568592996888 10.6216062413630
0.828533747233958 2.06474803997587 8.05061881151428
3.52056212777572 4.57081250371562 11.5917295877018
4.77330692626609 4.43882491638969 9.23017699141027
2.41645640523653 3.38339242757938 9.57533975495307
2.36039165339930 1.79207391260223 12.0886439594392
0.273599201206200 1.13703630849684 13.3953396811231
1.28642118530340 5.84932807649652 1.32215836779049
3.90751806163604 7.02918548637251 4.05125566697029
1.46149683053648 8.41035193439424 0.840332984188189
3.61423467461029 9.51765729043928 5.04707164303948
3.96670354111369 9.24085134415500 2.48575573020224
1.68538410912153 8.33683633101244 3.46172554637376
3.30257987525984 6.18483137998420 6.38989762428084
0.713264693620736 6.06447621666934 5.27734735359409
1.50130733237704 4.58506056326137 7.47088246416653
3.12373702799297 6.60320534773789 10.2890501626805
1.05394950019289 7.02615334380120 7.76267514881000
3.70074006563927 9.77153449488144 11.0173257496822
5.11444503045684 9.21155094018207 8.74494752662392
2.34874882681735 8.81683470181519 8.88516053308421
2.48290911369603 6.57343194425568 12.9588514260585
9.93156888532926 7.07593343928523 12.8083026939635
6.08074472882579 0.642391583615105 1.32776580129800
8.40516849181160 1.95153876381686 3.22879766255739
6.29240436000916 2.94983720913373 0.111683199309063
8.37573179039897 4.60385584619757 5.18224709466457
0.308867297567164 3.66104659344567 2.49129250016707
7.73756006145249 4.27486988264567 1.90331737109407
6.87178864411816 1.50514671555768 5.33553611266601
4.58776782103486 1.60278671889071 6.33506194957655
6.85236488133134 1.11828074499052 7.88414530413255
8.72215939167537 2.22253086385576 11.0668743418992
6.19314147499946 3.53995942787242 7.08433540019251
8.43075126788984 4.77649238771064 11.8785824503457
9.75639813977529 4.54812989770834 9.22335341147592
7.24797069313693 3.89694355463958 9.64114898974904
7.54728067283103 0.776314944184328 12.9302231735140
4.80151474436484 0.948768000332061 13.0103832587751
5.61636021606014 5.53986312171669 0.931495097076095
8.57560294313396 6.99892055741641 3.67532584819297
5.29719591439089 8.09637389867069 0.457412235293407
8.32084352866150 9.48860009022308 4.44802973686565
9.04670794099713 8.89820994416040 1.95908999647940
6.51219253178717 8.51491255519710 2.78630379834092
8.10518680978260 7.02872900666146 6.19769488393335
5.90331315278755 6.02079429715756 5.30838629725115
6.47082590421546 6.00177941281358 7.96821148785899
8.26838578378450 7.07863150024524 10.8291442866671
5.68327054044146 8.07449548861770 6.68675637856672
9.40969720540358 9.46360522367311 11.5162308841403
9.67247194677971 8.60087406155500 9.21039992119816
7.27506274379716 9.49794401153240 10.1022636827012
7.46143106688744 6.78854442188213 13.4885897809766
5.03505926824190 6.82015841307607 12.1709109751347
7.70602242405689 8.51422378144243 7.75224420818911
4.96209730460150 7.98627393764363 7.08474103058914
8.77242691915856 2.22673208564839 0.812018783980904
8.99884584338297 3.79098052024699 5.19346149320160
3.48405680074327 1.16980985678808 8.53177862847031
2.66283501770683 7.59985615897375 10.0721416581569
1.96821299926917 1.19377196241447 2.88175288066733
2.50036870186166 1.28358148191639 0.693406832323782
6.44955390009494 2.98018944406898 11.7874733014905
8.78785558676785 4.48208522550166 9.26180669349208
==================================================
Total energy (eV)
--------------------------------------------------
-777.655033292463
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.36961855688570 -7.065536493218519E-003 -0.389696656253930
-0.638778520714743 0.127810630891079 2.33729250501556
1.38305824598786 -1.17278716581775 -0.610239403992521
1.38657850826908 1.03266627837848 0.834463997979595
-0.920226844492030 1.14372898648313 -1.94252983607873
0.314662319796806 0.885095998246283 1.51860427858402
0.466444633598677 -0.432731683909309 -1.03776508778171
1.84533938003913 -0.657589744859435 -0.232967277499268
-1.82973555286930 -0.376311028376615 1.25875896207450
0.269606603651158 1.17599108154769 -6.660094003552201E-002
-0.693858435559846 1.98542795073287 2.32127169926916
1.90129615693511 -2.00789277014037 -2.04756251592346
2.10572091282931 -0.385560822592870 0.521267827626150
0.674020044139292 1.35200230261400 -1.35238048913317
2.18661173064412 -1.30294289774329 1.18859339465025
-1.28620286375151 0.926265871276012 -1.03455825600145
1.99663239473622 7.315618424386421E-002 0.549702203911453
-0.938423048573925 -0.416360194737659 -1.82965201179183
2.56436528607443 -0.994002430546831 -0.211803026792059
-2.77669747862022 0.954798938007781 0.130722352258508
0.531795426067661 -0.635049027673974 0.998374305845123
2.44211947959621 1.21605400692772 -0.779050272366070
0.799008929693512 -0.586268166646934 0.837050074341666
-0.149659129794021 -1.63715881271627 0.212879882193332
-0.978522547397902 1.33549811903987 0.127728734005307
1.07327468757720 -0.118904857317505 -2.12771312012236
-2.77657744387790 -1.49661042456396 0.805285717678438
0.974284918152371 2.64859955753609 0.556177182351358
6.019390177533402E-002 -1.06941090562579 1.13369322584583
-0.277812654790932 -0.344933506617582 -0.921120565610098
0.959246078128054 -0.645259576232945 1.39145563387646
0.186031478545281 1.31803897605361 -0.223612975298108
2.117972104772044E-002 -1.34459925022867 5.545485887212640E-002
-0.291946772267014 -8.728047593745046E-002 -1.83004407021079
-0.129053321282015 2.11706793157317 1.10285252869978
-0.874130162065634 -1.28923051979433 -0.990120046760117
-1.18614348496650 -0.208606178090765 0.504210650153061
-1.25824682325859 -0.581981818890862 -0.408159142041312
1.67944662835287 5.108783432777007E-002 -1.86998730121179
1.77971385793615 4.443509322694095E-002 1.86025972952232
-0.771569228934362 -1.10707439662873 0.402978511493198
5.565875125513711E-002 0.736118715857141 0.427287384329208
-1.17124583154282 2.74961240826226 3.38117488446399
0.552308526276264 -0.188779560725462 1.71562393461183
-0.188634955908284 0.381268905724871 -0.452079919156660
-3.32250276791835 -0.169474212119365 -1.09906559116995
1.08228699500611 0.171600890144033 -0.454828883040186
-1.50615679555346 -0.181206991030984 -0.394929827836393
-0.646657798595284 1.36754973606139 -1.07168485334314
-0.853759868572067 1.61859956085815 -0.925597185070496
0.103761205871166 -9.451813833355505E-002 -0.854100054027145
-0.373929144540673 -0.601507551972733 0.218797430667752
1.11865627186751 -0.415264676679713 -0.169023522226527
-1.41750275715284 0.434221284746774 -0.517415534186560
-1.98625968690282 -0.184144090551373 0.493361165360521
-1.34808629790553 -7.658392326761466E-002 1.07062580584898
-0.199312687588258 -0.802625801077948 -0.616004013056533
-1.68912501764912 3.69531897294608 -0.242253831418728
-0.438283031522688 0.431967367624208 -0.733499490415429
-0.277353922760151 -2.52057371842827 -2.73226699150261
-0.739532731095693 -0.607918868138364 0.508854975792681
0.418636758219781 0.673813036361540 0.614225988608268
1.65344455028237 -3.029942079315629E-002 -0.539623748037297
-0.198354605625883 -1.12801124543848 0.410885893971245
0.377727164179774 1.30801460836852 -0.849748844912022
7.270025650856472E-002 0.632475058005365 -0.366947399796087
-0.497309350067050 1.11339153620048 0.676227643051546
1.49856152664223 -0.586820184954545 -4.018194009233719E-002
0.680749088979784 0.276742293821535 0.786317167382468
0.137976728139254 -1.33483446885434 -0.236051694658836
-0.196723294303573 0.683489448004533 -0.522873820301393
7.979430967889739E-002 0.317068372223747 0.463628547179703
-0.662365508224156 0.732382092645447 -0.813230604331811
0.163532530970693 -0.149920089579797 0.947015759731789
0.196625716249492 0.366098032920171 0.886553457892557
0.238952630324909 1.15943726426365 1.24476765579019
1.92178117029043 -0.596184477260139 -0.143082200950468
-0.452845443322404 1.23807415548638 -2.26267396398970
-2.75482740747788 0.232632383661575 1.62772567150999
-1.09180413173506 0.431751111706870 -1.37114932601014
-0.729962501428183 -0.304770625448568 -1.03567455345985
0.439196503834113 -2.57439080833977 1.29672414287826
0.245719766766787 0.308603512149066 0.510710810788837
0.174344566347132 -0.943781997144660 -0.464693040792285
2.46337956144736 0.115953479556034 -4.549842132215725E-003
0.686976922243727 -1.16299884030680 0.818144871765867
1.73602914605738 6.000886375460168E-002 -8.017277241574702E-002
-0.744013540684259 -0.990747264054750 -0.390474034913040
0.185238109893614 -0.933273368653663 0.434153777941782
-0.284992306903644 -0.354692645900956 0.927779612488184
9.85848030099365 3.03467059426750 -6.08184723549964
-0.232640476222247 0.116479621326685 0.516659714346973
0.101343125276700 5.280901309289609E-002 -0.911316563108797
-0.151676460487775 -0.606030811985557 -1.68538619529840
0.552687640857112 -0.403038916464306 -1.23221024668967
-3.999701281908424E-002 -1.90659355232601 1.18829124888456
-1.00916304763210 1.17198546474937 0.973083478785191
-10.8454662604330 -0.930450061211831 5.88871791939456
0.239720636311547 -8.700372081526066E-002 -0.215370136411628
-0.937649602625975 1.57943170123190 -1.266210846825631E-002
-1.296453479734158E-002 -0.848138551840278 0.942459500354295
1.45703476738769 -3.33655247584934 0.384415497226055
-1.30297785016459 -1.02133663899220 -0.822340766004866
1.16736308166078 -0.830548975376569 0.739021431579007
0.518868719647319 0.733213683677974 -0.226520918840055
-0.377164667189413 -0.490625611480651 -0.255579372013242
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-18.8151041516679 -10.5801857083052 0.681478404394384
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
9.72570503171012 4.47547201111508 -9.88733859115525
**************************************************
Configuration num. 270
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.116367365867758
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.94000877160785 0.110269082522382 -0.216150417320323
-2.117648691834432E-012 9.88734988183823 1.730004142516696E-002
-9.294241408691716E-014 1.726445580540511E-013 13.8324763305480
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.66025382168228 1.87159867165147 13.5864151805167
3.49543297579182 1.13000670978548 5.36534104358326
1.45858695490041 4.24188786503587 1.55454614678762
3.90316994779841 3.41718279817752 3.26593623515330
0.680924236923221 1.32038974852350 6.66233800630558
3.88310904760456 1.36086340746272 11.6617316645194
0.986375895128245 3.57491389651715 8.66824525858472
3.76758481667901 3.67464130265437 10.2176238431530
1.33284287293401 7.06899735425264 8.865347350586551E-002
4.19931766309386 5.90814260803098 5.02387408731433
0.842830016536374 9.08481686718256 2.24313374600747
3.24290096060212 8.53439728100343 3.72033369059562
1.59632147663618 5.89074840048899 6.68922171578467
3.59134656740080 6.18818377745526 11.6886140084449
0.908407861958472 8.54528334856230 8.23597906919449
3.64301892995551 9.82621619588159 9.24925916480901
6.22813603356168 1.45107666336245 13.6535122669726
8.25195284924999 1.19004473682608 4.57277426248596
6.19831802210938 4.12130755149496 1.32998753904211
8.74223325660691 2.98813875105087 2.00638998602806
6.17442862028632 2.01367702145394 6.74596360110174
8.92279175464831 1.00308091008818 12.1538870723645
6.16446423234876 4.49887504054603 8.45483296506544
7.60457194641336 3.47562942828525 11.1068524905717
5.93736568355148 6.81500942098145 13.5987747840667
8.93577087731213 6.13288184513102 5.05078634127916
5.50928606770719 9.09164014275702 1.71210468447917
8.19423040001730 8.49258010269678 3.15866855534453
6.53507671916902 6.88526789084236 6.51658454128352
8.60781239838042 6.38556427448710 12.2165819438229
6.60154472521419 9.52747800805245 8.45874193153885
8.62862106956838 8.62527866435270 10.3412499629377
1.04016117542666 0.772630473615612 2.40115649254819
3.42316050505723 1.93787835177232 3.82148874898107
1.40815389640905 3.46312502898639 0.136963489512146
4.04472353932889 4.32051010586656 4.62192743806865
5.28472038226256 3.31848151695415 2.42197486556929
2.89326135642708 4.18269798132300 2.26851658756306
2.15678218928436 1.49927310071864 6.10115422158495
9.43162915259171 1.85397022690717 5.56651203738309
0.472523053525909 9.54628630325691 7.01234611257178
4.64347984462219 2.36614832337359 10.6376128765672
0.645335019888536 2.05832861890544 8.17311880327539
3.63896119384986 4.54409372229787 11.7021916548044
4.75489401928879 4.43598889268562 9.22094551339794
2.21364150505852 3.42448481248751 9.61899994315518
2.39468868564528 1.94279347121311 12.1025129673455
0.191237838610324 1.20201218689399 13.4134414968633
1.32081671705071 5.90367123648824 1.28921336962118
3.88703995049565 7.13054423167532 3.96140758437302
1.45319274860594 8.51084718565109 0.869722035236417
3.49846990224147 9.37483807802918 5.12443950785904
4.05993173686008 9.30605714896061 2.45411273223577
1.59942356440594 8.38699205955839 3.51829163653287
3.17309575481944 6.13480572800706 6.38599431729868
0.642120953193437 5.95781240809894 5.36390139799748
1.40514883101115 4.56072336754861 7.42927139542589
3.07296991428289 6.63569505395534 10.2821053552217
1.05406283988402 7.09141030671441 7.66329596648981
3.67488067396396 9.77137970452834 10.8769035600787
4.95933947439990 9.27716933133162 8.65620682125542
2.40866610394589 8.83266844838485 8.84770931611768
2.42069127181146 6.62711922364356 12.7817312581070
9.90985677381086 7.23604866706390 12.9052630118000
5.96022936995244 0.683358015162961 1.24951229705787
8.32798709815419 1.88369466365591 3.14832669644086
6.11520476974967 3.09224389168777 0.109095757678046
8.25130321223896 4.65012529536359 5.14663240131701
0.356679542583286 3.60251081140908 2.56483793118528
7.72252523576411 4.18292750786725 1.97088469617503
6.87264944514135 1.59669215748933 5.33550928531257
4.60956361217172 1.62085752838324 6.47712701691578
6.75489885066546 1.08696626163196 7.85929716503113
8.85458428304093 2.32191332779323 11.0946829353929
6.09830397779018 3.57532173864764 7.12272248397093
8.38796926887786 4.82870655775443 11.7757413583791
9.84806367656603 4.59770938171801 9.19078560877205
7.24576394173612 3.97382374643541 9.54334171382331
7.49829050329240 0.804587310866770 12.9789467816784
4.89398123593845 0.984125870330908 12.8019264573473
5.55699850585696 5.60807488136049 0.837847044634681
8.61241207345717 7.00877019155467 3.68298814813324
5.46838372038016 8.21061279109018 0.438198995960085
8.33383928188166 9.48481877395313 4.38888121831935
9.21473498423239 8.94329036126786 1.96441725014466
6.53732063446226 8.49649846787185 2.85862242185638
8.12274260433650 7.00300019304717 6.25288725341580
5.73778943708472 6.00867803289630 5.34516915083547
6.51717426278378 5.96314608047143 7.98821253536904
8.39155186781239 7.09609717363350 10.7707324114966
5.45812391079855 8.14588168622318 6.52334836795371
9.38538503900487 9.44300928598237 11.5675849246812
9.64420675023872 8.69722196589200 9.07303223982239
7.33990481764212 9.55160686198901 9.89985480018418
7.58510900158544 6.80431296435743 13.5034173427803
5.14522141163634 6.75505765313225 12.1591757631353
7.56879537140958 9.00004128419194 7.52974483795741
4.61823298192130 7.67305555995129 7.02741191599842
8.88525614816217 2.47393068449121 0.615331599957042
8.85299322701016 3.96814142152810 4.87172622018926
3.46548661190970 1.27011862021213 8.79378044573803
2.91205184599559 7.47134819714412 9.94736879185749
1.79438681108746 0.999374301585601 2.78742868223355
2.75755330537543 1.09554752507201 0.567898661106385
6.51792135405746 3.14813104079824 11.9277354203731
8.78752440482366 4.34550757467748 9.03312414713718
==================================================
Total energy (eV)
--------------------------------------------------
-776.742447827604
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.20571976443301 5.521453355018326E-002 -0.250136500157836
1.49018439376812 0.137571084810470 -1.18203823662466
-0.486416319226391 2.47633676426242 -0.195151479512661
0.161288898464716 -7.651413354272384E-002 0.514929100043982
1.56933462635989 -3.00445785168216 4.38678951949535
-1.73914219274527 -2.35640358961113 -0.675284550628152
-0.417535526798882 0.519717948091877 -1.23800956485769
-2.20645180692208 1.65287553226109 1.26441638751641
1.11630472166992 -1.62531959957845 0.688443477150017
-1.95883285899648 -0.194423263658057 0.499888043583932
0.622339423984984 -0.986879875756735 -0.305080915650538
8.354727071203383E-003 1.81260280243732 -0.283173150804310
-0.275597741213983 2.93191934746697 -9.755650634761139E-003
0.272593908328694 -9.475231957995420E-003 3.13100005135697
-4.063118203213859E-002 0.985377172598874 -0.571034566428181
-2.41844392942362 0.190606689058532 1.23243506237546
-2.94676352795976 -1.752151332564189E-002 1.67075791204700
-0.300300210442542 0.655892069113078 1.62002175550487
-1.00313174832984 1.39396036127875 0.809782937193254
3.71465388863692 -0.738110228605868 9.286865076660385E-002
-1.67268465392246 0.288823721263189 -2.35424621348731
0.695093337942793 0.327811523727985 -0.182877794605362
-0.745297415981572 -0.539292630363795 -0.119427139076669
3.71334329184354 1.74525321404009 -1.00868480490761
5.026788137200695E-002 -0.473675155202344 8.254545992418834E-002
-0.221782188593419 1.51527274706366 -0.525971806324282
4.176102503914764E-002 1.37671779677344 2.82044988854014
-1.56806890287139 -1.76355764609289 -0.633434819232037
-0.749653422926037 -2.12105120142376 0.790035267345803
0.379379815389559 0.896985581522413 1.76972989137962
-1.32942849229924 -1.03065265657556 0.352372420911967
1.53652340277730 1.42607674652331 -0.531132966596408
-5.47983985625168 -0.452065184525452 -2.81223617520619
0.431863464791004 -0.633549561501067 1.36536444427330
0.249226870452573 -0.736229329101244 1.890300595625188E-002
-0.449956889767124 0.864635951874100 -0.456502537942331
3.191966038746124E-002 0.634758557392653 0.649422624913991
0.285625836187143 -0.755213066632295 0.332048041039673
-1.31243896691091 0.844507386327788 5.417281577362166E-004
-2.43565897905601 0.544688511249737 -2.70856258788232
0.551025868999364 1.67990418483469 -7.715765018971256E-002
-0.678113634537446 9.146436977619968E-003 -0.257436247978718
-0.591033067999976 -1.742205602406512E-002 -1.44829621188654
0.337304823096226 -0.420029401081643 -2.03848330239947
-0.647678399169224 0.550796540723590 -0.552997729434613
4.47007438369185 -3.302807569662526E-002 2.22840322745721
1.11761451537285 -0.566537666424481 -0.248180089945412
0.134995079995513 -0.155231444149033 9.915044673455690E-002
-0.345707505514047 -0.799740415534651 -0.473691819442870
0.468819418021748 -3.04671076183705 0.310021567441824
0.869387839818716 -0.594855718560268 -1.08724995137473
-9.106523345868738E-002 1.50567849448958 -0.702921558490887
-1.12513022210722 -1.15545111369962 0.984700901025837
1.05763082582420 0.226604350676501 -0.159537462212954
1.54108048173622 0.100746939066986 -1.81117861009374
-0.767989838581664 -9.761675722542930E-002 -0.126021412791437
3.843498357488423E-002 -3.22647446661003 0.457656181129755
0.722141950881028 -2.88802951896803 -0.369197516635037
0.303729061655311 -1.80966253729638 -0.863412732988666
-6.189152992101401E-002 1.40369208485699 0.885438523858701
3.80918550000747 -1.33630102937524 -0.625752111353915
-0.378043277411040 0.319754651040235 -0.106946178279447
1.16597659892077 0.586376249417631 0.540017733849623
-2.35118667697282 -2.06266492858245 -1.62255418972697
0.835324990868469 1.06711550564190 -0.286101655231120
0.396119589427321 1.11687413448681 -1.27263123282638
0.834507884647603 -1.74783256572698 -1.49547629093513
-0.144796642410499 0.964231441972259 3.274203402563638E-002
-2.11000439628591 -0.653685116506988 0.107764312407437
-2.36200164716359 1.95877823117857 -0.434236792028025
0.510320512320486 0.332717430923251 -0.407239208404005
-0.792468290672361 -0.521768906464327 -1.27634078325905
0.625303908899756 2.32125940854058 0.901083329392162
-1.79626992726712 -0.550698858188329 0.684581553631787
0.826345202122769 -0.150224401602686 0.235680506224220
-0.333055169143941 -0.623104978989746 0.711628322403608
-4.36952135396555 -0.832629180305582 4.405484741917629E-002
1.00366785329720 -0.890566608438627 0.959191642193050
1.85824330498534 0.271213218796583 -1.13258775041985
1.41346678894748 0.486306326213495 1.41038439679821
0.805830709568427 -1.57891863428529 0.391168045773719
4.914791881416074E-002 -0.588730143424284 0.157445516678269
-0.295387162501955 -1.55653246830220 -1.79063921105339
0.589926390663156 1.28067313703487 1.54222569807861
-1.98490688301056 -0.539307460525554 0.342795600939110
1.46332503576471 4.131726370304142E-002 -0.724336613850063
0.404425813156265 -0.158080519383532 -0.925341573791018
2.25765125570343 2.451505344944843E-002 1.05928791602406
-8.472063464828410E-003 2.54642300462700 -1.62275442327378
-0.719984603349840 0.458958081325547 -8.227357147053885E-002
-1.26011001081406 -1.57490829132716 2.04652437206271
-1.17368762416012 0.693479074363561 -0.679367657447948
-0.155949934485004 -0.207524454839873 0.763239433871972
-4.970267654262916E-002 -1.07543165394553 1.22262545707948
-0.695381763155387 -0.528439166355630 -1.78080504744721
-1.03439028103449 -0.791043091183862 -1.716777024246676E-002
6.948863000528455E-002 -1.51319903366103 -0.177780684952521
2.11625451582205 1.83193060397900 -1.53493473379593
-0.339136096619936 -0.158199889911340 0.803801852873002
0.745643654520951 -1.10753108464863 -0.245856932936274
-0.504913267352589 0.943077229853886 -0.585838697417527
-0.770340696129479 3.22319502127857 -1.34304188345984
5.88498853615341 2.35819670134986 2.96665032363797
-1.32054324410146 0.837180540291165 -0.424487888019667
-0.959000319645323 -0.246716997351264 0.146588578892260
3.14265222241582 0.878894211434298 0.725201035349861
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-23.2321359359029 -9.49644020062314 -5.95202722145227
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-12.9556557543991 4.63628886582381 7.11855006017351
**************************************************
Configuration num. 271
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.116367365867758
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.93845129188420 0.105607189796345 -0.225678050611425
-2.117787980781436E-012 9.89775093205573 1.124585186102528E-002
-9.330301760463819E-014 1.813427905983746E-013 13.8152356242045
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.65411997824108 1.88690735823552 13.5951723306296
3.54443686490368 1.03977572004041 5.39309235799673
1.46998037305224 4.27769974886240 1.60793566645604
3.85574835986436 3.31500032034004 3.37390171601762
0.669692730186876 1.26653984590556 6.73262384938149
3.83233481231137 1.27786367654209 11.6802564939525
0.995602298955987 3.60342023048380 8.64068104585217
3.73421465979547 3.74183603156681 10.3097467185978
1.33202484321566 7.02431535810453 8.121828673476125E-002
4.14668699861335 5.90088701090732 4.94688136470104
0.845047089088470 9.10371068238528 2.28207666200487
3.24689627330718 8.64512417417564 3.70034818580598
1.60981419410668 5.87257797874110 6.71183191738387
3.59030251888822 6.20008475745485 11.7305877843222
0.915011455188123 8.59098393409236 8.17088793030523
3.52435862216404 9.90689675078384 9.20316152181959
6.20242907973914 1.52163217853275 13.6620174517120
8.19961473917822 1.23028059224466 4.56425694920936
6.11469326833068 4.19976694678589 1.32655578560017
8.82623907555261 3.06279119021138 2.07648262959618
6.18437187495978 1.99078069135178 6.64808986000691
8.88769450957233 1.02853654709048 12.1384789227670
6.23161562114350 4.47269529118670 8.42614815573123
7.72541318747060 3.54574965785363 11.1292384970913
5.98965048805100 6.86677311534551 13.5750545811944
8.88671818280083 6.23975686703900 5.01980475078319
5.49584950506370 9.09385297471718 1.77814105967593
8.19048024224596 8.40127557705707 3.17334015507009
6.49290550733256 6.89254825701343 6.52450273283192
8.64405328758247 6.43880655776547 12.1875628953513
6.48643890054909 9.49854585808354 8.46658091788871
8.67436648679030 8.70658038407926 10.2697647465605
1.00715120593137 0.853618126882531 2.40475380348646
3.48140037254535 1.81903702112080 3.96986612058002
1.36656285532453 3.46400011089876 0.153719676868904
3.94885357215255 4.31712365206141 4.66640286509029
5.26713036426196 3.23730080281813 2.46876385321565
2.94845733822244 4.11138399951758 2.19177561976424
2.08567417257070 1.57633059307820 5.91260717948479
9.41310171842459 1.86236648135121 5.42913777475817
0.477581350368948 9.49534586521066 6.96672451805606
4.58606931234775 2.37870576268347 10.6117591371462
0.541077040593294 2.08278911465644 8.17945675243108
3.77431939182193 4.60135430722586 11.5993361208527
4.72777012772798 4.47975082634463 9.13541507610391
2.27361164297759 3.43853880049951 9.67948946992991
2.44126911422758 1.91495948947744 12.1476962546291
0.129148397279598 1.25280697634112 13.4000508491569
1.26512185980796 5.83113553394631 1.24283023158284
3.86225581727272 7.08982903417999 3.88600430255194
1.59314832587420 8.50043628284751 0.895061254232615
3.66693924179734 9.38646217370584 5.11261279313485
4.03587849192188 9.22422285193412 2.45325645791408
1.67681184110097 8.43044924071390 3.53181319952081
3.12379737519492 6.19134866214477 6.22195285836065
0.475780712642582 5.81773300040851 5.42314259635332
1.46830721500891 4.37331606860576 7.28556698457040
3.09769250042781 6.50975194211042 10.2033229086447
1.15116143735127 7.03764626394719 7.71140181123412
3.58172014574000 9.87290378437967 10.8384184002176
4.88392216533641 9.23596747161978 8.63551544004413
2.38494775483416 8.76971080960083 8.84650600182472
2.46045604198023 6.84416487029125 12.7283656424723
9.81886778975104 7.07358148968726 12.9831772822825
5.97123527083376 0.728172435569068 1.27438925513117
8.20648906199177 1.94244785809185 3.07032521811243
6.10477816801702 3.08472776536345 7.735781998420924E-002
8.26559979182021 4.69105805867004 5.01739907163229
0.322823831833402 3.74637511219125 2.67172787326517
7.64258605728263 4.36625790316125 1.96095601534114
6.85202395389163 1.78522888860683 5.20862897557231
4.61854714439777 1.60071085106279 6.40032719281269
6.82019223996943 1.21780845009256 7.91228384443481
8.78009743571415 2.33214730698050 11.0944420140974
6.26723478781968 3.55558646576713 7.06551113062699
8.27528712652090 4.83676022658809 11.8648859719571
9.79555300958830 4.55692386491668 9.25400569719913
7.40703172492806 3.96864424150444 9.48758225715086
7.44151632630604 0.770005424701653 12.8665303719739
4.92037613897137 1.05843978773842 12.7411088930668
5.55571989726291 5.54410092982605 0.746978825676342
8.71528182415386 6.93164183386288 3.56325491269636
5.48534385839120 8.22590733490580 0.428099848717360
8.38778897498215 9.56703641636426 4.38839170537874
9.16554967925784 8.93934504038163 2.00486051388549
6.69324824977427 8.58667731933629 2.69851682505461
8.12951741096731 7.05994047276908 6.15905199506363
5.72741745103408 5.92578756554659 5.46237770847642
6.56151017602862 6.00215540662924 7.91439650716193
8.35110597417883 7.19281311071975 10.7472089904524
5.58184431804348 8.29346679406778 6.53456315399877
9.26580629900958 9.47338067343624 11.5271062090840
9.63238075904959 8.64424628790850 8.98556057291155
7.30703465697535 9.47638186296254 9.84834759790662
7.57044533908701 6.73927165328661 13.4059934662393
5.07883551647744 6.73362558920538 12.2106394138841
7.37047796310744 8.57359857185605 7.60918753639395
4.35992795409235 8.02629654663487 6.46434184422515
8.87187705386879 2.67703766487069 0.672812902180510
8.89824273828505 4.04518470036464 4.87611567049760
2.76629152184379 1.18893841537095 8.65400134425336
3.04198085339929 7.33422294394575 9.68410605468012
1.81005166204124 1.21238833160641 3.09758312951612
2.40345564420572 1.12625068407579 0.713015767602696
6.42552232178097 3.02056039465710 11.5480564204973
8.82769582614590 4.40401250594526 9.11721894350147
==================================================
Total energy (eV)
--------------------------------------------------
-776.749965893523
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.63756397384383 0.788266443735996 -1.25749801491641
-1.62955482321177 2.49321318412712 0.822005485087918
-1.12452302126130 -0.389912341724687 -1.11366348403863
1.81716034485530 1.22860707765320 -2.04716868740451
-0.442546931787591 0.256160773093698 -1.04381767980135
0.793471000450973 2.28163759267984 -1.91243671285514
6.161552059487919E-002 0.780904582476401 1.80605765850280
1.64392015965250 -0.551972705889286 -4.44836928611498
0.888987102858706 0.240017694095954 1.22050468497056
1.01288413520923 3.603893425534128E-002 1.56331966934943
-0.242414854580655 0.335681536634500 -1.64150431450648
1.56729285245482 -3.49117992102410 1.50917068627073
-1.79808725127801 0.142213927387113 -1.38794378138568
0.291214540780576 1.48952687216558 -0.774359191810357
0.452063143836884 -3.37197813476268 1.59941006565194
-1.31345713313561 -0.284767609931651 0.345110881324818
-0.996437163507734 -2.74252114751701 0.146321218926081
0.650618301086251 1.48096116108662 -1.61137908092465
1.24630948566713 -3.47146026846613 1.75418090195347
-1.57173174007349 2.37093670054144 -0.286866420525335
-0.394345576336593 1.46235269727885 0.723934721277408
-0.398575005468472 0.655705047116862 -1.000893063926400E-002
-1.19455408832287 0.179760904258899 0.557331676306252
-1.52043389075361 2.891536895161947E-002 -2.41563502764882
-1.60870886828476 -2.03784312294470 -0.116979677893304
-0.802588230118931 -2.91261195465370 -0.764652678329677
1.28463065245042 2.83212042766606 -2.00534671997119
0.940865873812625 1.70807205028730 0.995783671540761
0.449068218610872 -0.900953424152335 0.892323605937456
-3.38050852656581 -1.38745341737869 -1.22252438516481
1.51089819239814 1.04567213411035 -1.92703166113097
-0.666412952966029 -0.686812549589513 -0.885234840420454
2.57737657916754 0.779337095305265 2.65713086994172
0.301104874191503 1.07901587026254 -2.13914983297975
0.346874991387514 7.897361448195320E-002 1.08775052976966
-0.505323855565934 -0.457402638548647 -1.18800986992332
-0.663376077433610 1.40661313826836 0.560488311998794
0.504376455453154 -1.41049452799670 1.93061647104784
-1.23884190633494 -1.08723695375220 1.44279978722170
1.61375027204854 -0.374346271195619 1.55385512095524
0.260656733370163 3.14733647334089 -1.47059105523247
-1.69068763612669 -1.13440473493016 0.449673027524677
5.235628107856624E-002 -0.742443789641263 -1.33344210263818
-0.678937857110438 0.930987026778139 3.03803008496336
0.431829799708113 -0.596108626987276 8.045765301135727E-002
-0.439524707923837 0.122715993402888 -0.492785230174403
-0.815865914809407 1.602009042619710E-002 0.737740651664925
1.26412759791485 -8.985905964065746E-002 0.276948592752549
0.267576798400204 1.35477759579226 -0.668068019067047
-0.131992225632065 0.223672430900579 -0.347231896205563
-1.14197239714075 -1.11595687091109 -0.128578097563973
-0.665597563208399 -1.08675620278023 -0.700640968264151
0.201955948826576 0.507639958528473 -0.430232595459507
-0.970946281585251 0.540201975942673 -1.325183748836174E-003
0.364436251982628 0.275223539144764 -0.368140750187999
3.84449618993541 0.842030719790584 1.58303849919915
0.338710059569654 -0.186619506960181 0.336692809358306
0.385568953188627 4.338735537686816E-002 0.469151668335086
-0.456201846987630 -0.121748724869267 -0.390753616925804
-0.369377303414389 -1.47173750521885 -0.998660602596318
0.298967386069475 0.906320559626008 0.599086930708325
6.315060407895440E-002 0.615900414055232 -2.022237287002645E-002
-0.122641393251200 -0.386622849052809 1.01322317785168
2.51977835353618 0.310958080864780 8.664168916880733E-003
-0.334496789742995 -0.792771481305750 0.216902771784675
0.847156288899345 0.157325178870944 0.318784100427860
0.694141864005752 1.32900451065572 0.280653055619067
-2.64426026311377 2.96563261807213 0.354513231683589
-0.355129830626214 -0.466597443695939 -0.142400575398146
0.240866423569640 -1.28054807330169 -0.315322308825612
-0.523058070985010 -0.597170860945740 9.044150170616510E-003
0.430627752718946 -0.190847665860661 0.681377543461961
-0.654211637443195 -2.50837182508283 0.267955812387662
0.743167168390460 -1.67367318396467 0.596376994567181
-8.164027699597592E-002 2.411483498609545E-002 0.419325078660227
1.43812631956690 1.91626995235453 1.08701818280435
1.75951291267806 -0.542976823658145 -0.854975183568441
-0.599799245007309 9.136922506203110E-002 0.380004683808791
0.313545915867724 1.16569175940343 0.491999789065738
1.52568192971592 -0.485417954326722 2.43843143804042
-0.632036909217256 2.24409814882356 -0.576074809831308
-0.764774417228093 0.754525377368932 -0.173295894144010
-0.450922109396321 -0.115323760316941 0.322265511387454
-0.252498211497369 -2.16931450477719 -0.276212071829899
1.46983846437627 -0.161082293319915 -0.658791295412400
-0.974654175598854 -1.06268599456490 0.805673856003594
-1.83265488514471 0.929291689409336 0.412444226568866
-1.09929674121646 0.383931864694635 -0.983888212316767
-0.222643877599431 0.298162693995738 0.243064734228656
0.212277393928381 -0.771684686677322 0.991322299575674
-4.10618035187814 -1.63452241294160 -0.758554164385569
0.823019257101608 1.13987690082175 0.257491330192835
0.372614708945529 0.405688490802369 0.320878574616228
-0.335416302067434 -8.668686591521753E-002 1.05069181615943
-0.806873366268870 0.480642551246605 -0.624026439114063
5.305417162900625E-002 -7.623917979413333E-003 6.981906203948067E-002
-0.420978689650533 0.780921624682287 0.870279941531090
4.96344105623618 0.955104911745151 0.194012763204839
5.648425352999236E-002 -0.446952541343330 0.115093417357146
2.41688994581661 -2.37309642518489 -0.362013251545206
1.17493871169356 -1.982815155640463E-002 5.301047046001676E-002
-0.210096384455116 6.527557303199526E-002 0.262057267794201
-2.69823232483876 -1.23519753044398 -2.45765271959789
0.761855139060449 -0.287258258226037 0.379131581707878
0.250969679406508 0.354143586479163 0.257160660681440
-0.151462968557628 -5.719609130948839E-002 -0.174494409809421
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-28.5053715702867 -24.4896746622519 -10.3010087472823
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-7.66842759144387 11.5707543722149 10.2949054145544
**************************************************
Configuration num. 272
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.117177462036904
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.92959614039372 0.100102753965727 -0.240593086549549
-2.116376516072637E-012 9.90373270635953 1.717216632898868E-002
-9.309525978740876E-014 1.722863500829509E-013 13.7910375118152
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.61583942197442 1.81674259105125 13.5616838443496
3.48575362374841 1.08238616416235 5.33569651174777
1.43580984592797 4.31163602410712 1.63013150969957
3.86973798465212 3.36931680093496 3.32778464237788
0.676697547273724 1.30862983202024 6.68086329527930
3.85447781162650 1.35394756304479 11.6044365712005
1.00046319078943 3.56738863354909 8.73845736554173
3.75742363476481 3.80748607691674 10.1959236368123
1.38099825541273 7.06375860541509 0.143640611247845
4.18325331089840 5.84616092875608 4.92895000770620
0.905271976866836 9.12054464730314 2.20416060514759
3.33511242154608 8.54198179284709 3.68173183531189
1.61225518171270 5.90243777995715 6.69707044200496
3.60923649740504 6.30306004188226 11.7898261246720
0.898796592829652 8.45243119456012 8.15882564839624
3.48537100084262 9.93365529510764 9.13636258112293
6.21096951241331 1.48429420837061 13.6096080406203
8.25141790640262 1.26800132903354 4.41313138925630
6.13325878145264 4.13375664053945 1.38729904840987
8.77573443482395 3.21700129144063 2.05825419287555
6.19587292276392 2.03980716028323 6.59204063055778
8.92543777271830 1.06656976627901 12.1121336189442
6.25023015615697 4.54204905584143 8.42387532956387
7.76419344789862 3.61386993553032 11.0550458647055
5.94049976237418 6.79806478366610 13.5767317947222
8.88174633779457 6.26040231086067 4.97044176995035
5.56379884129648 9.19396720979612 1.66941118961707
8.21917491026461 8.52011822678569 3.15566695275479
6.48177989579453 6.85183888307070 6.52348799626310
8.52577920483297 6.44504176114265 12.1711625336622
6.45691835703922 9.50095957853386 8.39639651283289
8.64262476642098 8.72729612572518 10.2658123873604
0.753947268624227 0.857365382558138 2.40443011636000
3.54186692828025 1.82881402726384 3.83497151672760
1.39056390526786 3.42828095491580 0.180113342743621
3.98507652246714 4.27370253615296 4.65671137833131
5.21538929806283 3.43021378703361 2.54965138255439
2.89573960497136 4.06478817085515 2.32278462816188
2.03625945393988 1.44818424761592 5.87951237502417
9.41379534127990 1.88108293091181 5.39208155114577
0.694501344196141 9.53268355358662 6.92254976217142
4.50628247610978 2.32467880837709 10.4886942602301
0.573612738277646 2.04015490420357 8.18542946984921
3.86704217045526 4.61903001898027 11.6596740372850
4.79933696427792 4.43904180404446 9.12702539676934
2.35239215054473 3.37984592683076 9.67089507624374
2.41082351003578 1.84601619600717 12.1740342862448
0.162932870957127 1.23160107438298 13.4037141781069
1.26962298036489 5.86455590362997 1.25746731646477
3.78705592291145 6.96934139202301 3.81927767486442
1.54102178548511 8.46226387578220 0.843164303487719
3.70606130876702 9.27730573406995 5.12011352784326
4.04746211270179 9.26882629124290 2.41880604406704
1.68884499597213 8.54752050423871 3.59953120533912
3.14892848293792 6.26650868436566 6.10182795168586
0.566579570011705 5.81946565014546 5.49362463782459
1.55405024760064 4.30861389869436 7.22395543880865
3.05660744598432 6.60082266483426 10.3183203323443
1.21177400647370 6.99197754437804 7.76432287394799
3.47125103170620 9.90415936373866 10.8501420047247
4.88681760126546 9.28463745290302 8.72651830836784
2.28300839202702 8.86284801218741 8.85665998086796
2.58541755209826 6.93938827258097 12.9120933865567
2.632325011467886E-002 6.74379410058904 13.0937452529966
5.90388649703283 0.784406859643974 1.22676237251570
8.26400493806879 2.00309260959638 3.03829914059745
6.20832061206462 3.09341444815470 6.201270666906773E-003
8.25627577637325 4.79875684957715 4.74210849996884
0.331062632453184 3.71489395920692 2.70099691451047
7.63706965751445 4.35320789210184 1.98140230378310
6.82554649931096 1.70847709234676 5.08472613603369
4.73363779687961 1.45855334455931 6.19873065366850
6.71259432046212 1.09456790778671 7.79866982278218
8.87744116972448 2.39998000779065 11.1321010325492
6.22473669458264 3.56029199341326 7.16345858841300
8.24998266185081 4.89447517732050 11.8138686809290
9.85111277737166 4.49080932344353 9.28378079309782
7.48093635835650 4.03807147269441 9.41934045587937
7.47908335146787 0.848654777534803 12.6671480111295
4.87631088382919 1.01245395663914 12.8319363837571
5.66047017914271 5.58411340291592 0.769717389629616
8.54432451294495 6.98078280144744 3.46411476504674
5.47721896717602 8.17466092167672 0.450253443478427
8.30700887770204 9.41814083006374 4.45774099251186
9.22038085309805 8.84646286829316 1.92934292838895
6.70699859400121 8.52624297947740 2.65182648711247
8.03256102077291 7.15714281409816 6.09216692143740
5.66599511719124 5.89134634672431 5.50145212552886
6.70231200715589 5.97642945405949 7.90243840108771
8.28750057575392 7.22937578793949 10.7701076874099
5.69562972753787 8.29358434748963 6.70607242452426
9.33195643488849 9.55021081211574 11.3972072286325
9.55391763468855 8.61861998755908 8.89144431242129
7.20752786744689 9.42905988805657 10.0052750492688
7.51417831325230 6.78771413618975 13.3811400106468
5.11175465087517 6.71260246666352 12.2112650139327
7.53086286696069 8.62258874286384 7.83835728042951
4.89339462312172 8.82046391430963 6.10951424388477
8.98425657852999 2.61096222486978 0.739407750292887
8.90353752508890 4.11839850682529 5.23020431229890
3.46064948385056 1.31195522614981 8.36593153688584
3.01118470888235 7.47870164313368 9.95286447982286
2.55051210531185 1.34062327101384 3.23529578210749
2.45682517954946 1.17278143393735 0.893981757300526
6.40458787272889 3.30770359665785 11.5628510047259
8.88955466284184 4.35376682672245 9.03409994055110
==================================================
Total energy (eV)
--------------------------------------------------
-774.871792908878
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.76258586401509 1.72707249595331 2.63575320819134
-0.216001540980238 -2.27104157174007 0.742850216638116
-0.512657641421076 -1.62203969169213 -1.74160641794638
2.732567375540182E-002 1.96875553856004 0.477575319599231
-1.88825265520591 -2.05706055378699 1.39479801149374
0.118503548775060 -0.801252014597120 1.23859839390209
2.75466973990841 -0.361645736137089 -2.71711921847367
2.96605855904326 -1.089424267290981E-002 2.13518471479546
-1.73568515702107 -2.53044039855004 -0.884006217332900
-1.40714624727533 0.987829645112087 0.956990200862555
-1.61169795975730 2.92066222953946 1.27828991125907
-0.979228476447434 -1.98631193857278 2.275793508448828E-002
2.31961077005052 -2.29104393829869 -0.691476290531896
-0.104570642055948 -1.67922789028530 0.779628905202036
-1.20595480640026 3.31937266105755 0.339706849734113
-0.168651493973751 -0.241394190836865 2.08712483070351
0.281958829672351 -0.503406304295522 -2.20887604356555
-0.140782418690226 -2.21734837829715 1.89292003593286
0.463104803532296 -7.963554483859191E-002 -1.96578274609447
1.45117986790943 -1.32763242434067 -0.415862194164956
0.800990608165584 -0.312088048172541 -0.588273133459009
1.42989070570978 -6.458291666878670E-002 -1.74401906322336
0.164505085981080 -0.780494489063613 1.59886295310840
-1.22563434742314 -1.21978950268338 -1.45066913399602
-0.119808057479084 0.624693601347190 -8.049698466432353E-002
0.119231055050407 1.20205414083356 -2.05392602666245
-0.274753226237012 -1.54347685526975 1.47541074980240
0.559944418737173 -1.24675907797993 -1.61522542938005
0.439465260133660 0.549593588930233 0.523793768282147
1.18147678814969 0.391822925697853 0.335618655238854
2.30728263747044 -1.58264646594234 2.02073028561497
-1.38633449982238 -0.925444043735888 -2.35725780900163
2.88138787959698 -1.03328638478109 0.623410255752175
-2.21373385334015 -1.60073746393618 -1.44387832804976
0.256432553395471 0.661307418019905 1.58857014871761
-0.462056459603452 -1.00197899375337 -0.331311457586427
2.68398841946918 -3.185044762915736E-002 -1.49116666715699
-1.76518737730899 0.149646996632310 -0.690339663788340
1.92419166712532 0.874975135978262 -0.718617486648403
0.885672932481345 -0.262735978936971 1.12845512692045
-0.628253786443658 0.866059319878276 0.274747401280677
-0.357360079140433 1.11800757405171 0.210314923660577
0.150808891578986 0.281524706230465 -1.19387494475753
-1.36062317435900 0.513781833641653 -0.926445247019120
-6.594421750254822E-002 0.779376189374270 -0.433932493675973
-2.57512135196476 0.291900331469268 -1.26092519713281
0.577755910306329 0.300297387555480 -0.703771790856102
-0.971003044762078 -1.12239829663185 4.228523818307965E-002
0.661710959557211 7.767197460300786E-002 0.735269066455653
0.920752042504979 -3.522472388384822E-002 -0.830707071766438
3.905866048312554E-002 1.49134506599396 1.02024394346299
-4.038629465880644E-002 2.50309510556746 0.201594687418335
1.08901018843544 -0.118466160991010 4.066009854852354E-002
0.680515556689077 6.963561649997674E-002 -1.24528958110258
-1.94918057772848 -0.490704774422784 1.59330708105872
-1.99241016114252 1.52264801203515 -1.10448537302957
-0.494589933285737 0.310442363622173 2.29287267416608
0.144320650092403 -0.692237979356738 -0.215783871282461
-0.240071632066320 -2.16947503116212 -0.460422050478796
-7.381545098522120E-002 -0.661708293460067 -2.34196127813216
0.202783227912891 -0.192068860801290 0.202829602587706
1.23624618712464 0.869467263206954 0.575136883391490
1.80375639229894 -0.905650734938518 -1.03708658977135
-0.426043027617785 0.141117736136543 -0.881973725402138
1.01026082587154 0.230591452534299 1.08673480359722
7.447822764285238E-002 0.708784742179196 -1.34458308220738
0.212156559660484 1.03604995011899 2.12717675074935
1.47226061064914 -3.32133754531773 1.86520367818717
-0.174635844259887 0.867403210725670 -0.105547572623485
-1.01624044308904 0.352938732428787 -0.124858345229217
0.211797529853471 0.512015336536707 1.40402879171860
-1.16928611012071 0.777291475621950 0.677692229096261
0.175098705503674 0.608047473129149 -0.468986314529302
-0.473710300081505 3.735798752016064E-002 -0.199727958415163
1.923462282562885E-002 -1.60643425125562 -1.87768969094015
1.16638619805060 1.03363360622331 0.991757785121485
2.865289370853550E-002 0.543930755236081 3.815055658287160E-002
-0.661672009724848 -0.283551951052181 0.397945050283850
-3.19979720864998 0.704643689159150 2.98760110994505
-0.679719520893291 0.394574177205322 -1.10189380567792
-0.998490900708360 -2.43040989059542 1.87531686415215
1.06549833116109 -1.56236889965712 2.73179199443778
-0.649636296192417 0.701767045618532 -7.400271518071760E-002
0.430410813371030 4.32422210831050 0.934818465872476
0.495852626049608 -0.172847364312151 -0.186338657986020
-2.32984423513179 0.990661327159148 -0.661037178652314
0.776560236402203 -0.855220591123791 -0.816828704337902
1.03939964406013 0.692997103255029 -0.251299963315567
-0.605902217593463 1.32363346922214 -0.230273307148716
0.351066911286788 -0.588490081399033 0.451459575505949
-2.05136911094566 1.23883593057651 -2.24045299083082
1.54662905241124 1.93108228982265 1.61827738284578
-2.629077483851379E-002 4.839889682218908E-002 0.869760786804730
-1.27831275495420 0.810304196502050 -2.00253849718141
0.483433319011956 0.560709858594531 -0.473469407960749
0.111588451809913 0.411199526651934 -0.754314163392864
-0.435643347504121 0.297152873110051 0.159143201240360
1.99762095514121 -2.29983898481729 1.21483348492544
-0.480386446585494 0.143641181411330 5.326045932864566E-002
-1.89692457652821 1.52068623055432 -1.43571205991724
-0.631581278312925 -0.306228848495157 0.326006192585565
-0.361090151614439 1.16063354084552 -0.590475274087651
-0.174097873893855 0.498217645538027 -0.232913545013029
-0.402028726054646 0.379559117097503 -1.23773270734134
0.559657317461207 -0.210733697162228 -0.284310918428959
-0.234242017907408 0.214001178930539 0.227078492967573
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-2.40180811191052 -18.2310766581175 -8.10854817497714
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
15.3076904969930 7.50122557980037 3.27150420440460
**************************************************
Configuration num. 273
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.117177462036904
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.92186841840591 9.284592613476707E-002 -0.256375060003666
-2.107956282470339E-012 9.90561845761663 2.427137009469784E-002
-9.258756025371171E-014 1.592177948343605E-013 13.7773212410147
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.63888100224951 1.79308687842399 13.6101570715276
3.46338240120303 0.923734487111775 5.33536030270372
1.37340531569111 4.29308233028297 1.57987410436457
3.85304254221989 3.49436380378251 3.23335799178587
0.681391108152281 1.25713893363898 6.69808669986570
3.79777767168966 1.30055661980846 11.6449643681806
1.06003764360050 3.50183945370679 8.65461406449625
3.72210088129301 3.88443006553171 10.1205294692950
1.33045216057763 6.98169947283195 0.153836096872861
4.09360866612475 5.86394024655097 5.03028993380893
1.03465903667996 9.30903873663371 2.20925348618697
3.36805654650368 8.47018393682417 3.67746323716212
1.63579074798808 5.81828745594629 6.65245094679987
3.60507608730819 6.28680505622888 11.8750448637438
0.868080166790216 8.49364956886135 8.13458249108694
3.48724711094504 9.90358347280121 9.20358277979329
6.17906250233268 1.47010789218438 13.5216386739379
8.27533367518725 1.27390043112519 4.40663918277671
6.21684108815945 4.06806872277548 1.29774906671349
8.84960802750142 3.17398570806264 2.01194893222356
6.21206632343400 1.98693988870191 6.51799172368626
9.00146669200700 1.10772079241980 11.9872983864545
6.23291785886508 4.50359753512321 8.46890198492099
7.77771493668872 3.56829017329117 11.0222327252928
5.86942793667201 6.82015234204504 -9.771093509398543E-002
8.85709585486967 6.22392650915679 4.89572062759353
5.58582870130247 9.18743366407371 1.68861862673617
8.29032381067473 8.53949560705694 3.12849438640356
6.49837737830355 6.86416522046678 6.52666112061300
8.51998145914160 6.47927994071363 12.1976291670670
6.50330444109740 9.44215198621551 8.46222587527171
8.56565279655180 8.74660503340190 10.1614616636830
0.970209958482977 0.940058358533938 2.45473307976137
3.36041767623487 1.83471755107805 3.58883081872677
1.45944621599336 3.40672268829327 0.252638568260324
3.85756468926714 4.22996946640010 4.64876274870777
5.24774056546817 3.49344618880807 2.45283277906859
2.73617147518214 4.19070696763595 2.30660836286381
2.03499833079463 1.47094472036546 5.86994850270416
9.41130443785697 1.79742681420797 5.40550933942881
0.654284714904346 9.54939918806578 6.88085763703235
4.36505094658731 2.44556741539307 10.5549294937093
0.621852540888532 2.00570296007148 8.12195856604103
3.73418642598129 4.68881486543424 11.5605299310254
4.77249383033555 4.52567839409929 9.11680483129813
2.23983142205784 3.32849772277856 9.67140282290893
2.40753476116417 1.87993037495596 12.1999092305325
0.181012275888572 1.13281248591702 13.4938144051948
1.35236953030841 5.95689848338307 1.35532690303429
3.88824560117773 6.89242809225860 3.73666586809344
1.45456040603945 8.55883317530933 0.758917089820272
3.76782957376848 9.32159604856322 5.09175378511983
4.11610872890102 9.29987450377193 2.45017936092643
1.75885218628765 8.59370712307536 3.59242227172123
3.05716510108156 6.31742867450970 6.09590221278828
0.538643210837554 6.06283984347320 5.44756993471554
1.71779169508624 4.30096439097606 7.31965848019689
3.01197140225215 6.67369948915003 10.4003166078051
1.17646523464880 6.93127584106152 7.79975577374645
3.41982595304706 9.89499373099063 10.7785428042770
4.89294369943795 9.35093118951315 8.75608754262978
2.27247446922169 8.91039866922498 8.92290850685497
2.81835791251010 6.95473804352619 13.1364888032441
0.114330797561845 6.59120156242860 12.9459001357201
6.06935140495217 0.757802274045577 1.18007848129890
8.33375992176646 2.01769080397880 3.02691908486492
6.18749363294934 3.05471636693336 6.480492104379215E-002
8.26516584169195 4.70079055662125 4.66359753909282
0.311905429343144 3.79365626520823 2.72620391752804
7.64366884810067 4.24339049991199 1.97522150065101
6.97845969358287 1.82736321069626 5.13228793964816
4.67707058782923 1.47508729807470 6.12808614064554
6.68141288920760 1.00137594719590 7.75347920830414
8.93468614793075 2.45436680226313 11.0806483781605
6.12130620939196 3.44699310403271 7.18388464823845
8.34665544731418 4.93156709579748 11.7261440469426
9.85740904427978 4.55871861112029 9.22931964131894
7.41713945993835 4.06957095296381 9.44457948378239
7.46043057222421 0.962239824469401 12.6772044347532
4.81033075592970 0.977163916473649 12.8497545062645
5.62480863718478 5.57296631137753 0.918712980172655
8.50493591627866 7.00188183481958 3.56903737660930
5.28617964428937 8.20844822538143 0.408290570163092
8.29176170501745 9.63083518471884 4.40125448654199
9.34565354659844 8.71930938676403 1.86915063349039
6.65818949253570 8.61965459122859 2.77220233545435
8.05473160956574 7.01461280430570 6.02699330767517
5.58717100037615 5.91960032428153 5.55785088819388
6.63707187327924 5.96710512958123 7.82793764217409
8.33234506780467 7.26711780466891 10.8213508748033
5.65406283501165 8.32614807446294 6.58317044934813
9.49221483750079 9.68749445016121 11.1993574897516
9.57340846340325 8.65476854927217 8.92585187457086
7.15950922092057 9.57471948933732 9.92896369756040
7.53899439570082 6.90755128489503 13.4511997849575
5.10639415167145 6.66109222457246 12.2183581062013
7.49307265331707 8.51055774724360 7.90805681659345
4.87450664242403 8.49043953257268 6.11289154619857
9.02258169902118 2.54194933271630 0.711714630831687
8.52535588239104 4.03383608179588 5.10402402722418
3.00942548403117 1.19528423206615 8.29492126178395
2.76586086488634 7.63850397622432 10.0282336804131
2.47824066834071 1.37240351838883 3.07824222401649
2.51177066733447 0.918601280830845 0.614850135079442
6.47931939059353 3.25679078043864 11.4964385831478
8.90878759241293 4.45507195072191 9.06022342686715
==================================================
Total energy (eV)
--------------------------------------------------
-776.414905392074
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.504171328514385 0.722901824317259 0.904733418370473
-1.69059923961090 3.82336232586689 -1.26303628398874
-1.09842190227384 1.87550606100380 0.117091673151417
-1.07178491106527 -0.988054609032432 -0.915617418224060
-1.19302873827956 -0.616643224674686 -1.41849432168573
-0.167626853320395 1.17933305781571 -1.33824101386369
-1.69557268001704 2.26620168707679 -0.332635984923372
-0.884331753571319 -1.08926277102615 2.75131138678021
1.81891972413152 2.65050199091588 -0.701777844909852
1.00463577190548 -1.70269487961469 -2.95314522523386
-2.49668462232187 -2.60954190484407 -0.857311313127887
0.616331257554102 -0.696307434529419 -0.716983506884578
-2.10676223431993 0.679769773497596 1.44454052305034
-1.40050229792296 0.105829669547225 -1.18267430580255
1.28907923193892 -0.271683586341667 0.378728868843291
-0.977997842261199 1.79473408969155 -2.32923279945246
0.516714409888025 -0.419115709489133 9.136535576302954E-002
0.718129298828526 1.82602279616303 0.383089868291742
-1.16307093520014 1.93396473508101 0.511031172366599
6.404849674974628E-002 -1.24307663021469 0.328182214688881
-1.22137678962813 -1.02263044151340 1.38744535808671
-0.156653095063241 -0.945145493578732 2.07746074650164
-0.264617703046771 -5.429946617823141E-002 -2.39434597671047
0.149038672798924 2.64189431254601 -0.611759030806936
1.07412329863036 -0.894355932644921 -1.70576243075315
0.557381912965545 -2.26387075735779 -0.423557674203026
-0.458955596359877 -8.471268527299679E-002 0.352830837570799
-0.594524061862645 0.193324225924411 -0.957625005268358
-0.192098956429803 0.759430036873173 -1.11861391105117
-6.243146281983156E-002 -0.972331645904076 0.668182934779479
-1.48008311257298 0.797359782583685 -1.20162859487201
0.901159389148019 0.456371362958260 1.82841831606366
1.79184612749456 1.16082274829585 0.373994330256110
-0.404538671008456 -0.698372221191378 1.08658173799390
-0.347907413019511 -0.765191261551627 -0.567778609765843
0.273757927260125 1.68256499769025 0.824429114499862
-0.581118489223092 -0.574768887708461 0.767160398647757
3.43831386944304 -1.01790293493898 1.72817698851857
2.01719679912404 2.056694328492721E-002 -0.666025662095010
1.89046054083482 0.587496714330233 1.72149312152732
-0.386764271159847 -1.40326118797545 1.21048311413248
0.698149801197431 -1.71228418050184 0.872660486483141
-0.468493233281270 0.703311039731356 0.187383719765119
-0.770850275440561 -0.864919994310775 -0.127142802231555
-0.217929130483835 0.786716402295384 -0.679566085292352
1.89991422965158 0.838668370245241 0.694040753144728
-0.241878305978629 0.192695315943988 -0.521500297425453
-1.61528729451479 -0.185302116700154 -1.71066291304118
-0.737613115220260 -2.33034265378971 0.907245450331780
-1.283911491593941E-002 0.676998011419553 0.604590251224186
0.121245795200668 -0.673320976453491 0.493891615681373
-0.419828445600188 -2.52167668478232 -1.23507108444683
-7.148718660688487E-002 -0.722644261539683 0.779482315941751
0.152455233151692 5.885792833461716E-002 -1.23862697267128
-1.01753605273108 0.286856855503598 1.70263337250080
0.384859721296374 -0.568300553260461 0.376687787342875
-0.745887697953555 0.884883756633072 -0.333291416550084
-0.538865760235442 2.79693967128241 -0.906302119978384
-0.122178353666118 -0.292628207557291 -0.847401041022259
0.599200953692882 0.602389043619885 2.45825379767030
1.24242023019971 -0.865110383276101 -0.325030449509726
-1.78255288478255 -1.57396576353331 -0.897542078517492
-1.66438602386579 -0.998867053967925 3.388805628532067E-002
0.497271021001768 0.484386893716361 0.135572954377984
0.207221835843990 -0.832982820158382 1.02279426201952
0.190355929908213 0.200687985776679 -0.980383240796377
0.163986391598597 6.349578187584157E-002 -0.915807578940287
-3.01708098088561 8.93644493972890 -5.06329125736991
-0.209626383548383 0.620796916442830 -0.555999935348142
0.318451792113887 0.842898730227044 -0.454344707297319
-1.72318886689183 0.699483459698751 0.750267331736061
1.09465707863261 1.20715759337423 0.721113496648465
0.525904807296665 0.654103600027917 -1.23539721602011
0.239504872684590 -0.479435382706596 -0.320830746152192
0.481250160305996 0.739213534230344 0.231704280915571
-0.394143326208008 -0.652924458487537 0.654761325203719
2.47414647769078 -1.33070987479601 -1.54212515759506
0.343291586296652 -0.778991742493082 0.790811295182562
1.30434141804803 8.561921647756196E-002 -0.510568563592667
-0.364170854678102 9.781836653133873E-002 -1.03093912477514
9.901072855550327E-002 -0.697882768773042 -0.200509662988929
0.171023284517306 0.539277370615098 -0.865673981445223
0.434433806767798 1.15725380583102 1.33983235527344
0.668881144456800 -3.43863860500219 -1.19028153371358
-0.157675649086405 1.17785221891433 1.87331118745408
0.436860388400075 -0.122943900970230 -0.732816576924926
-1.21982952208302 0.806463181568372 1.37896838967030
0.744483114283892 0.332875467839159 -0.312203854111560
-0.358526987106284 -0.863790691514396 2.22897591691353
-0.559293878638210 1.67801198880926 -1.21493665334181
4.11474563555367 -1.69158345144020 1.72054016583879
-1.31723008106505 0.143041045733327 2.134235977459185E-002
-0.102877823554522 -0.178804533345688 -0.973130644879158
1.26633379390238 -0.556954666105070 1.35731723016203
-0.943479496974851 -0.178395469383376 -0.752598233957426
2.71808573669128 0.408973753424919 0.857703459693388
-0.296942407496425 -0.420328489598282 -0.202566440772701
-2.53796673383412 0.504095622738794 -1.53982644435395
-0.239648578075544 0.215962523685590 -9.647422398965311E-002
3.37430794793369 -8.43065102781051 5.58566414797992
0.946801309820348 -0.694132385140668 1.04232842926097
0.465483633044040 -2.49088203410750 1.02830314211146
-4.705906299916979E-002 0.916045972223121 5.607090241953933E-002
0.193987295901660 0.415823058902124 0.243227099139971
-0.640320549575892 -0.532297750264206 0.440361044534000
-0.556311399556273 5.230769042526937E-002 -0.356023451071210
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
7.21312420677989 -21.8793920722958 12.8714008179732
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.477163810716614 -3.09945437854848 12.7022152861491
**************************************************
Configuration num. 274
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.117177462036904
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.91415464487343 8.308193787299042E-002 -0.264212616079943
-2.103791703551587E-012 9.91151283769794 3.050356009106956E-002
-9.217173994468118E-014 1.552145638752827E-013 13.7683081715977
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.71366190497334 1.81144976520778 13.6134884779136
3.47305267701943 0.958901315830558 5.15134860256735
1.38560231351658 4.36906998644930 1.64085930361565
3.79084039406976 3.38458169354074 3.30623141972132
0.738871452847280 1.15846089983653 6.70328368742025
3.78074551859196 1.32470937892690 11.6782665877870
1.08142316506283 3.54153434639127 8.60439570567214
3.81283313177589 3.80755760987023 10.1771632498407
1.36640044198336 7.01766140145626 0.184766869666440
4.01939935331588 5.81224211218109 5.01540970717839
1.00549522901395 9.28639182406515 2.12559492805085
3.38265697931841 8.44846943215591 3.65246422420282
1.57113599611625 5.88704205607468 6.72568135198546
3.55607304893453 6.30751085175912 11.8563074936753
0.869488166023815 8.45532922288052 8.12384021472581
3.48113875459355 9.81343317802013 9.25833466300174
6.22790753157166 1.43222082396967 13.5342905148997
8.25093617721772 1.37651814522271 4.44369156265616
6.11025026277462 4.20251636662926 1.29581793162100
8.91274851510142 3.13087942092382 2.04481969609142
6.10437944603832 1.99262149182520 6.52166921037348
9.00326351867841 1.07276939591069 11.9743797388669
6.19565802039788 4.56030204716042 8.46147976124269
7.71244836084248 3.63670284876130 11.0646746432988
5.84046689341641 6.78674888993118 13.6250629420886
8.90209572453936 6.13460955217554 4.83997875676351
5.59777730473386 9.06635849501282 1.71193654759921
8.26048275202259 8.59838611706803 3.06062068943498
6.43703838717210 6.88263751487219 6.41013818260513
8.49288600785303 6.45208175772722 12.2168117290982
6.46585738249511 9.48603658256811 8.32595251187073
8.62002445690624 8.78917596613359 10.1722556262344
1.12149509372747 1.02404717487609 2.41790518288872
3.29599862676416 1.81339628610206 3.51716360116637
1.49746192527709 3.40058018630705 0.301396767870998
3.80621138124713 4.28093935970892 4.63949288285134
5.18003755145605 3.53696554850840 2.43529408012703
2.77999959028312 4.18521619867088 2.31572810010947
2.14065210581262 1.49567588772888 5.95780751463892
9.39760673989046 1.97281765096905 5.55170231238011
0.589610520106900 9.53693099998957 6.97742303239452
4.40033212790023 2.40716906326070 10.7382626464013
0.533323192263638 2.05627812932432 8.11282111912905
3.54816166215875 4.78394613529175 11.4204424967626
4.67301328192764 4.68400812209222 9.13127284649422
2.33615363940411 3.49743808455559 9.67087402552462
2.37809158290533 1.99196585050773 12.1696773387592
0.194920091745075 1.20738889941486 13.3870042575395
1.19377367741195 5.95490042872085 1.42317108589123
3.95565104761385 6.99177042770105 3.90607469976341
1.40205501017567 8.57536107019457 0.693722259220763
3.80369036058348 9.32074798376978 4.93876247836266
4.14399362029279 9.17233951053296 2.38755311800811
1.82984878515210 8.66006189020553 3.33411323075481
3.08186278743100 6.36406775360008 6.24338186441426
0.557234266542686 6.04972117034690 5.47769665975372
1.79076172152081 4.43861626998964 7.36684562270083
2.98494711016294 6.81665479364680 10.4600688998520
1.19243356482463 6.97164794782434 7.76180057971927
3.40266328277394 9.78507459306896 10.8965863041192
4.92782598238824 9.34186392051425 8.74115766774801
2.26260983655978 8.91679742707980 8.90295351325518
2.73433013184627 6.94905156206860 13.1797428218656
0.157111816029459 6.62687105929492 12.9571779402900
6.13614889929717 0.610799166262300 1.14118720171733
8.34712131035693 1.95834728764975 2.94477780389177
6.12632288423239 2.99718995156502 7.902250329932216E-002
8.25747223533610 4.57538903667304 4.74454359786107
0.313892544925666 3.83708646938622 2.74104587455065
7.66506417770473 4.23972775741209 1.91459393396078
6.92541253708219 1.92917025220863 5.15984603553147
4.64572430169385 1.47787587419541 6.13304299739020
6.84928237076926 0.992093272696471 7.57651047881254
8.91510926521928 2.45346138967053 11.0351764660094
6.05019433357734 3.42164141820594 7.34253535224080
8.46022456467990 4.89237345420593 11.7674317663670
9.87359929806217 4.45139433741698 9.08642747948516
7.33463156778552 4.14319083254389 9.51193807526919
7.53019401916306 1.02104634859946 12.6895334534714
4.75952886465961 0.984811211543067 12.8268077794097
5.59485710593020 5.62717195075834 0.941055918088912
8.53578108752950 6.99896331748338 3.60820633246286
5.23849266368680 8.19772483991763 0.392506544874112
8.36319292799083 9.60707297278600 4.26646850059782
9.39630246829486 8.77273425620255 1.99143885212442
6.70808121872220 8.67137927142577 2.68829867875617
8.01016190693649 7.06467884453133 5.95639040055052
5.56413354684718 5.93322485780005 5.55903124603695
6.61317451694042 6.01286156045918 7.83567649803696
8.38167862205556 7.26526481060397 10.7886530331341
5.65224774114517 8.41498759144810 6.44289163979480
9.53064356167640 9.72965277374923 11.1750613935815
9.51878677764835 8.49243471489063 8.88065808776413
7.20797713688363 9.57381327633407 9.90665206394573
7.46237362829190 6.94693749943572 13.3852265293228
5.20116289004140 6.56368604463855 12.1710457293373
7.51037078947869 8.42508480289384 7.76917739086452
4.66037099837281 8.27785674799510 6.42641272642107
9.15055809977746 2.57914524635179 0.753134304459483
9.31668328934339 3.28806336135809 5.18050903578528
3.48497847368092 1.20240486758129 8.64060758110939
2.75692137954013 7.70548171420539 10.5683482183880
2.33188933721114 1.30623318925965 2.90919541748220
2.68902565148292 1.03205537759657 0.839646163654082
6.37144045113643 3.03979248310499 11.6878984534420
8.97566320319680 4.60917503509098 8.80530824244863
==================================================
Total energy (eV)
--------------------------------------------------
-773.300884582623
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.491237775562070 0.576076686009481 1.87872511283717
-0.209935044164728 2.14660405030515 0.462613947320016
-0.753455346966714 -0.971794481505037 -1.37385478656138
0.620637577651677 1.98108308419287 -3.46491496372807
-0.211556628360189 3.63197833784705 1.27534896861283
-2.61281156092737 -2.20480548920586 -0.675956507267589
2.10481397195441 0.410209910748557 0.471212070170169
-1.08857431635045 0.966314755743484 0.524118621509341
-1.95349310995792 0.305313218583589 0.454043915742806
1.51286182360686 1.58993696676046 1.92030738118164
-1.46224911472141 1.80275544966306 -1.16843595706489
0.358825969714552 0.180910739643785 -2.24999819042525
1.34884350465881 -0.760164760837218 -1.61985650108971
1.05630602425368 -0.107978580428847 1.16722391996290
0.101418444166408 0.276385405246656 3.54650558691915
1.50822627630768 1.05062731797247 1.21847941925901
-1.77814717071775 -0.781381528390937 -0.325404015651324
-0.349766465846173 -1.62673035853644 -0.886914363142800
3.07638687868152 -4.55827138067165 0.958128070692966
-2.10099918675302 1.69416053905432 -1.51695385880956
1.11852347608800 1.09919768092128 2.37280611083515
-0.308041246607932 2.56641057155637 0.138719379049456
-1.30389785279524 1.27130155196751 -0.203700382370003
3.931617306644197E-002 -1.41112279936786 -0.403153212224342
0.811537399281925 1.72625692574028 -0.914855393162375
-2.60259911980677 -3.04518128222960 1.88166667269751
-1.89331099226801 2.45931450966950 -3.23630129743272
0.443460225174046 -4.19393848163412 1.37939638233456
3.16270936172500 1.14060724327411 2.49331147143710
2.15293363643243 0.655645392012736 -0.987774367604925
2.88893307960831 -1.38390105093177 0.941328823031983
-0.525980610101932 -0.972726173497792 0.801232447720671
1.88061706242423 -1.38732754371530 0.391470760720404
0.941407076176583 -1.04574257837310 2.83103878932012
-0.443356912265874 0.551048034357049 0.689165712841610
-0.237783176826923 -1.07014920159498 0.442604254278548
-1.11238849249164 -0.808921740565152 1.76270691765317
2.33968325449314 -0.703298274588843 1.78485750279535
0.255153583562197 -0.833465814244747 -0.907678867149591
0.499984179090408 0.255017535287504 -1.43471122553913
-0.612436455690807 -0.960616709347052 -1.04826079091524
1.81578284230790 1.34589985512007 -2.21021423892009
1.06856324399375 -0.470244992998246 -1.27921992014146
0.180116178551464 -1.52489836729574 2.06204368837290
1.48781551110735 -0.570719301071981 -0.463422876378861
-1.72714882762081 -1.05601756260266 -1.62585046965350
0.636902186062185 -0.697232298640586 -0.699177546460344
0.954567595036602 -0.284297776653208 0.577802632679003
0.246775147678216 0.405348466541886 -0.308346554092047
-0.400457910954385 -1.09133124674762 -0.945335416440764
0.106915120177298 0.310798902137400 0.638928397479739
-0.979418180812405 1.05032913603746 0.920659631399642
-0.593055527658627 -0.196266428362680 1.25020715352492
0.847062213974218 -1.57261758035121 1.83016915315858
-0.106394163157658 -0.692421995650336 -0.855917135744754
0.817730280365945 -0.229785688586817 -2.508573464935461E-002
-1.17724872719380 -1.37903261214019 6.385533029096545E-003
0.254728460419161 -0.637021248511627 -0.585023429532805
-0.923979024803229 0.504238735164697 1.05214731395493
0.717099573538809 1.70671804476546 0.591816709305136
-0.222677382549638 -0.900733827166076 -0.160944451216671
-2.61255505068547 -1.17976955019530 -1.77612122934163
2.68351770371864 -1.65459971911629 -2.25627280608653
-1.28648299697786 0.249495661128116 -0.145409482952421
-1.450147351081838E-002 -0.425247552397584 0.823135883014078
-8.034922138717783E-002 -1.33299064745050 2.17733998681240
-2.753675429329812E-002 2.52717257702884 1.12311305059373
2.91640762742280 -0.456282552828512 1.09689577007305
0.493819575078332 0.618829870200301 0.678828602595183
-1.05974569666337 0.131971178302725 -1.00766596926091
5.111017474932416E-002 -5.170184657338334E-002 -1.09471049193179
-1.41331304212898 0.104423173854990 -0.929631428282204
-0.573683468964389 -9.746411586402381E-002 -0.232791850576897
-1.10496614005843 -6.309321319477020E-002 0.148897301089267
-3.335960255633317E-002 -1.45398494724524 -1.86600813481699
-0.902992607129603 9.803830954036769E-002 0.962221244599979
0.485253908638438 0.518427523976621 0.310783887381698
0.250767112872343 -0.452075899933615 0.921684954881212
0.104166274680524 -0.773331559449711 -2.072288507632940E-002
2.89851265776672 -0.246584261059146 1.84769426865515
-0.967758620154978 1.11262758955660 -0.473802435084612
-0.450469373513161 3.20916225895821 -3.65276946835956
0.879568907916234 -0.957585260932893 0.229618456686413
0.461932808851511 3.87927721035291 2.68446773931863
0.221249351525795 1.07704294768730 -1.11461681642868
1.43937317525266 -1.84928931370404 1.38945765228629
-0.473698966303097 -0.415708436186755 0.355697938195050
-2.21243573413125 -1.79750868531563 -2.31359958638587
-0.573312172886484 0.147171254492019 0.183558436114347
-0.485499488054732 0.951936124544313 0.603269991237196
-0.264086742489115 -1.55337189573249 0.165021616988069
-0.578803881015806 -1.06828693721085 -0.508755780471006
1.11895431176749 0.444104288031631 -1.23519293105260
5.338565073905204E-002 -0.193428976098210 -1.11985064326984
0.127340608483826 -0.469239349855368 -0.190165827195425
-1.54397145855919 -0.247529788326985 -0.353496569429503
-1.28558968681457 1.01074022622412 0.643926095660964
1.03668518662240 0.288189442656352 -1.427013840733322E-002
-0.189174910481843 -0.236591398932565 -0.606266787242658
-1.63342242620993 1.07577299991700 9.225995704903185E-002
-0.663586676922808 0.969696091918146 -0.354196277857783
-1.08048474920460 3.11362494663958 -0.378937799095878
-2.76580066927508 -0.169190916576204 -1.13884490059380
-0.918159513761178 0.895631983870127 -1.65729354782433
1.75168290953241 1.18404185109773 -0.971773654668090
-0.972376710231397 1.430037938403747E-002 -0.138599379185822
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-6.51852553868778 -17.3196285264918 27.3623686750362
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.80180851801405 -5.42560789810764 12.1471264488171
**************************************************
Configuration num. 275
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.117177462036904
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90551377768640 7.299639063746552E-002 -0.264859276449670
-2.102416243326882E-012 9.91444753657613 3.783659734073663E-002
-9.164754605761235E-014 1.389230402776602E-013 13.7606308139609
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.70423164023006 1.91685035454042 13.5687291489758
3.49857278577304 1.03850786943624 5.11597458616355
1.47115774963443 4.38229443258369 1.68446845471511
3.75539397953864 3.32947298610518 3.30590228374835
0.761395761322406 1.24575745731749 6.70181840985692
3.81987933067503 1.28942166564648 11.6881850285370
1.16094963679643 3.56330025986773 8.61287059053804
3.76112672038563 3.87293303830128 10.2376427800619
1.34419733192957 7.06511187860325 0.185444901111722
4.00020075308333 5.84643180606273 5.04769981689137
0.970783757443584 9.31175977757158 2.10864398429531
3.35293531104757 8.39269088117933 3.64392896634204
1.55842517949774 5.90969611231600 6.77291486737740
3.61171484487559 6.33891149493592 11.8412977423582
0.769694954999841 8.47704664025754 8.17710705774999
3.47781899422748 9.80162357044633 9.34336679281645
6.25727311974916 1.49509321532990 -0.119104135068354
8.31351940795983 1.35408267276051 4.51592972345592
6.17476782803808 4.08423576536862 1.41071693945774
8.84486185129834 3.19480325333966 1.98465422988906
6.07664609475088 1.98755425491681 6.55347823400177
8.99306217894889 1.13519477623580 12.0244481474649
6.18204178669156 4.55296196471038 8.39773607108736
7.79994799198090 3.62505335494590 11.0021971550493
5.87965718539069 6.75759370835426 13.5963094335165
8.86641518472283 6.09576109626787 4.87063739098674
5.55511928023538 9.09017606514549 1.68164110457794
8.33900665647180 8.59484859777647 3.08570026391479
6.54934676474484 6.87084468696353 6.40369390822511
8.57746410165895 6.40623851201422 12.2527245695951
6.58673744478099 9.44953494291694 8.30401521345316
8.59516354628648 8.72399528730949 10.1627791448008
1.10830177784731 0.988441711769214 2.37539222162705
3.31531594788652 1.77228624676775 3.71575328816388
1.59912106394618 3.36140154338225 0.404030777576051
3.72610565076280 4.25668772552114 4.75691829100876
5.17620790350202 3.49546749423688 2.55741461790458
2.88168090814995 4.19112073582268 2.36609443031909
2.20158705543799 1.44328014103739 5.91634879599707
9.41968257637448 2.01564011080404 5.50073665800477
0.535669202275775 9.43612084285014 6.92588306937964
4.57435994383511 2.44215435286902 10.6389794631439
0.727945908057621 2.13313202965658 7.99649543333185
3.39223079287656 4.69745036076045 11.5832407941319
4.72881031665016 4.59422821543477 9.10073140232593
2.32711584139079 3.47072357297595 9.65497374424561
2.42434404235875 1.96861437324484 12.1001928182985
0.259217597712112 1.34188583730331 13.3390794828543
1.24423355287283 5.98195295935627 1.45008790932979
3.98156602238908 6.95381553870030 3.82781580837421
1.27363002474362 8.54656232909605 0.754177729945380
3.59697417253789 9.26097119855027 5.04110304321023
4.11280776891904 9.11289474112203 2.37953704277868
1.78059371821010 8.48412022217836 3.24641906062292
3.00842763549516 6.33244420794337 6.20468000070772
0.528584287720310 6.13401831551269 5.44617852781559
1.65201265878796 4.32222320253683 7.25675518967965
3.01667829513182 7.04427076840169 10.4902398370651
1.10604546398222 6.86195937809189 7.87574942636005
3.41659710496032 9.85501046915264 11.0134251186024
4.90048285469882 9.30343500648127 8.71770207918439
2.15734481706940 8.90429062082079 8.83410668797091
2.71397510172206 6.74829752357283 13.1054657888808
0.108851297469723 6.69514336136279 12.9876457999685
6.16405894455117 0.553220941241953 1.19629699072573
8.38604736544284 2.01627339298765 2.98654975119330
6.11046623820702 3.04658559649384 0.143871246244023
8.38321619378604 4.55295724175618 4.84369238190976
0.348692591649861 3.77962765308348 2.79846915481723
7.71384653770550 4.37524152901779 1.88811157600664
6.77416783832875 1.85042587148522 5.10883678120670
4.59262689118719 1.50026489184421 6.18138592778097
6.82766610609929 0.913213785104522 7.46519664009794
8.87710956690022 2.36374972439852 10.9675654612592
5.94118382194358 3.33829909914857 7.36714597515748
8.33860796443391 4.88489313579188 11.8462668139003
9.84853442339939 4.47431100519078 9.03264929470662
7.22481701115048 4.14226195770539 9.55101971042793
7.48556020580013 0.943099346571753 12.6871222075842
4.85956183544072 1.02021469763060 12.8392472083614
5.59333551719257 5.57762749201669 0.935773308281409
8.66855195967068 7.09718657711665 3.55516984103240
5.24983466993221 8.15878266917662 0.398969040874386
8.41381492204855 9.63092137759410 4.38764714273168
9.31435644943145 8.98683602155932 1.91025940250918
6.79790223835172 8.58483530671721 2.57291004620816
7.99577351626705 7.02432505148866 5.80574697219899
5.55584981419481 5.97651635303602 5.47524748179777
6.54185479062658 6.05401397044733 7.84624635808194
8.22184807688651 7.38226310373214 10.9327217031337
5.69108513295228 8.26803414762903 6.40246072027064
9.42118239519382 9.72913018056030 11.1877001596483
9.41756919294391 8.43996487227094 8.81008842372246
7.29029133436513 9.51981651732262 9.81188092964850
7.47773699847957 6.79677464895868 13.3468501872526
5.22744649309408 6.53763452203699 12.1348184475333
7.48348253235917 8.36529577649518 7.82937439389927
4.77600915658024 8.05300934382691 6.74884101406615
8.82959467636951 2.79093765355750 0.491518208336918
8.97252812478692 3.75064509303533 5.80451036506643
3.17538215710876 1.26074564711677 8.83417295810113
2.34315597865936 7.87402153941240 10.0810941813900
1.75814171038735 1.18920444061957 2.76868567294248
2.50440559918254 0.797558705023867 0.226780138555554
6.61865237220534 3.24953541772513 11.5845548592627
8.92000296381436 4.10127911247930 9.11301824490943
==================================================
Total energy (eV)
--------------------------------------------------
-774.019945791453
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.73599564637689 -1.42610108412619 -1.84066609557640
0.523111934981046 -2.86503238861039 2.17323078991063
-1.56037563183372 -0.104196271488038 0.435726331355929
1.94974609785432 1.00217032127097 2.98721115870981
0.670078053110155 -1.88231616984318 -2.35693065473508
0.922350902301987 3.23004653021100 -0.842185815818585
-0.897171368326904 1.11581050239171 -0.499283248707699
1.71988561218219 -1.35427057563280 -4.492693926338043E-002
0.916338881959593 -1.83373422699086 -0.124749740450640
1.53200193462422 -0.631640648213842 -0.634980925102277
-1.01500556238611 -0.955644871047051 0.988727471769587
1.418896164748352E-002 1.61830354006725 5.918171219635935E-003
-0.395864846169169 -2.63508303973069 -3.50861563124593
-0.823863883554191 -0.346022483197076 -1.55385113553662
1.37137103579927 -2.39534044094833 -1.32470100620646
0.229209566461676 0.753079670801921 -0.190420670789165
-1.31919242367029 -3.04399774876597 -1.97983526908928
-2.97175913882267 0.392779131517525 -1.69905884916562
-0.687143915656992 2.00672737243779 -1.405467165536426E-002
0.156796420179612 2.722862259604480E-002 -0.542087426402699
-0.453310659506433 -0.786758516358259 -1.10132376940184
-0.849486825502915 -1.09015766221342 -0.766673300005425
-1.16927330838297 0.699663899536407 0.529328693268497
0.407131705873087 -7.066926615090571E-002 -0.217523647203956
0.299842360580697 0.308740746846509 0.827827536467037
1.14010592451474 0.642444918765274 -2.59894402384829
0.640659829949395 -1.40158052387576 -2.897660968440130E-003
-1.80665189793396 -0.968427939839470 1.42270073851116
-1.75105677906449 -1.38254642245677 0.593436869588178
-2.18853960979076 1.49839470150751 -2.20281965153974
-1.75739480944608 -0.750576124939241 1.21246394683341
1.18104179429083 0.234277498973749 2.19612875149946
-15.8278321835601 -5.25885391540654 -10.0476415578273
0.993103384022588 1.92253075730634 -2.11249964258253
-0.435273687006134 2.43981149064290 0.957133788550913
0.103284296574433 -0.814637930171788 -1.57093236931460
1.06251298732183 -0.731329478798139 0.260666445372576
-0.859604844597889 0.683574428081329 -0.721927121572277
-3.73166251431846 -8.912927313762864E-002 1.43493567599622
1.35130444483399 -0.792652563453911 1.17670546542894
-0.219765810444632 3.35253219576748 -1.07031038981687
-1.41514024105896 -0.127376596014649 0.472756426746791
-0.520019912206892 -0.867142836821408 1.51549635953620
0.822533062481849 1.30504947896246 0.164934420640161
-1.52482367567260 0.356264101040197 1.35133795518620
0.396064587598114 -0.372315331626368 -2.403535907854189E-002
-0.384299408177703 0.965182959954286 5.762872437794961E-002
-2.16318614163966 -0.889071985177072 0.165830683783143
0.116684263122327 -0.436724007433859 -0.703868027254972
-0.658472900974143 -1.60233804548233 -4.951144745944182E-002
1.30348338406193 0.383603985913637 -1.93799852814978
-0.377260030262252 1.62437176173014 -1.04713211293010
-0.411532845279195 0.460362551089766 1.06688260512770
0.274483263449547 -5.881565714000810E-002 0.724139350222322
0.325752303882080 0.434414427236875 0.414309547368147
1.87267436978347 -0.616639041404441 1.65319331829750
-0.169431644142497 1.61643267795952 -0.580703080264248
-1.31297420411427 1.97546164477090 -1.03038642713043
-1.30710113170438 3.09598480448129 2.23407758541622
8.827180252949718E-002 -2.01726470985333 -2.42362154123163
0.977507265386216 -0.141999482440830 -0.246202610972177
1.76768565442732 0.593895703680481 1.81361927425312
-0.641530149032178 0.526094399086428 1.34738446310950
1.55372205338294 0.332035091055001 0.338127425780488
0.384912652108685 2.86262187637578 -0.510457506211121
-6.425881718189920E-002 -0.771363049519394 1.21677961762646
0.460285728401751 1.21275472014211 0.700962882724039
1.43918174004064 -2.99560711698453 3.23524088348384
0.477861260560455 0.568411578377067 -1.67879257220697
-1.06023750987586 -0.170622662669423 0.278507513162979
2.77371222384104 -7.951942648221520E-002 -1.35545140760986
-6.814714904023741E-002 0.129692539631350 -4.695234110319740E-002
0.626990606311359 -0.613793295858165 1.03685259357780
-0.467620222937397 1.57545164471123 -0.608192881340210
1.03874115445474 0.908007326979926 -0.687271333740049
0.891560800817617 -0.532659847189215 -6.808039911593751E-002
-0.840566515448697 -0.669685300811694 -9.263203390695551E-002
1.81688527915811 -0.391944574243034 -0.313068862060087
0.605911272244977 0.593965350232753 0.714011924664771
1.52851445229301 0.178754394574142 1.30720662441139
-6.056751822359956E-003 -1.10294363520339 -4.265105614052130E-002
0.491172238001216 -1.44105019176878 -0.343729958513648
0.735717214580819 -0.993525615626940 -0.595907360462342
0.230938479686211 1.19943996498572 2.893718219720771E-002
-3.174476588462753E-002 1.09044719220213 -0.411845166666657
-0.213566668180281 -0.784173676750842 0.675116056325057
-0.640373942997186 1.09244278097704 2.48092612052477
0.311307372688380 -0.928840197371343 -1.754739321792061E-002
0.265376374309069 -0.605790999722175 -0.108197556243259
0.413629988328586 -1.55445569220240 0.687955675870654
-0.811289928151479 0.607171741530789 1.02324859718587
4.960199219107228E-002 -0.155681436939080 9.473639110034300E-002
-0.740198288748927 0.166951134456423 1.36339797139511
-2.26926238873102 1.39710292314408 -1.09702067315677
-5.864088171396627E-002 0.373910892042799 0.967126277343339
-1.34248681083718 -0.214094459648832 -0.565893305679439
-0.462109325757233 0.240438844295216 -0.153552846353031
0.705718030184852 0.614953026503211 -0.556843268627834
0.332932048559556 -3.467072917986962E-002 1.40295772713298
-1.80931195791837 2.54820286607309 -3.94427381766336
0.115530700545568 -0.399251769175493 -0.135372423126145
2.49186118332004 -2.96096676022276 1.56825810668967
16.0738639876974 5.42571807345062 9.71051652922104
0.458563884751202 -8.116893285901863E-002 1.46320243877111
-1.62388495697465 -0.824462252996820 1.09777897248104
0.950207761297713 0.642092219011955 -0.623820795799677
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
28.8791473539154 -24.6611851362112 22.1947344846673
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
7.70862418691566 18.6022464699511 17.0716470324375
**************************************************
Configuration num. 276
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.117177462036904
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90189764464579 6.992649397879321E-002 -0.265943324452502
-2.104438935030032E-012 9.91436482193705 3.725308945981466E-002
-9.186363432771088E-014 1.364943506136488E-013 13.7575792876287
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.72895554949552 1.93477275825281 13.5459232870288
3.51671960697477 0.945969486571987 5.19765853063262
1.51215838644341 4.37828745958770 1.73726745953537
3.76989751868027 3.35773251217018 3.33736509884670
0.774098097923806 1.22152698705433 6.62360276892772
3.85525360073476 1.31785884405580 11.6442274159493
1.14629627296914 3.60233272043646 8.59073400211098
3.74316333347320 3.85443831517354 10.1969073403681
1.35113571410794 7.06257112587799 0.148654567664456
4.00321321129781 5.84172620541966 5.04334541309678
0.984230884918184 9.26390757616354 2.13098780210946
3.34605305908309 8.42251755725221 3.66409008511803
1.54662965742096 5.91166024499524 6.70889016580895
3.63360711254195 6.35110404028413 11.7605047688779
0.757619161595496 8.45392727534924 8.14051207913177
3.46706341957932 9.83477496351155 9.35135449326413
6.20625513969858 1.50021517928030 -9.298291353858607E-002
8.22550442800051 1.38574685834088 4.52685680066007
6.20110152614283 4.11756616328426 1.42050129443684
8.83611894137496 3.21417339558859 1.96698940972994
6.02029617230293 1.90344527067136 6.50624716283014
8.97062247092766 1.12706461873934 12.0644954713659
6.15109544713799 4.57516923678897 8.39222020999375
7.83422298756151 3.55825956946099 10.9991413000486
5.88416985377383 6.75483243017469 13.5670670286934
8.85715260102690 6.12730793593165 4.80252753490376
5.59474420433261 9.07299488654677 1.68215316098919
8.35256039162011 8.60124524549580 3.15021621349588
6.53377939803210 6.80863833059953 6.43765953822108
8.57574455630144 6.41425075183540 12.2620069454301
6.52823578826624 9.41079382474020 8.33225804339358
8.60297789951621 8.76086006225473 10.1647320091548
1.02255067893199 1.00394977601250 2.38945643824029
3.39003319549541 1.80402485494773 3.70952096043324
1.63996966093584 3.40880010649568 0.431846492160755
3.73564920856187 4.25441507120617 4.70107736499499
5.21118719203721 3.44262387924597 2.55295069293164
2.95285570290580 4.26659028884659 2.33547599862226
2.11720223884007 1.40975942008791 5.94271134872442
9.47110556025546 1.93904310126373 5.45988050221956
0.504072332635705 9.53239363350091 6.91784492636761
4.60150849023975 2.44205958520483 10.6329871736388
0.729381709851343 2.14759819279622 7.98997696408608
3.36352876267369 4.67742531964203 11.6035363915136
4.66232756065855 4.62644532675063 9.15029620895929
2.35164574816933 3.43430059717654 9.62429611721472
2.41031631062383 1.99502580467752 12.0823253918378
0.162219440617948 1.39290365957621 13.3939447890864
1.19715637189716 5.97046224081958 1.48725338767866
3.90821176496108 6.86059571989552 3.73793446975475
1.28862361961723 8.54920000521488 0.740271150231475
3.56880251888816 9.28986904482257 5.07025418182927
4.13507215081526 9.18562461552578 2.40408096474292
1.77735607244488 8.39333599602880 3.24399957770427
2.98679765515748 6.39099122931076 6.16087772261989
0.518584946287048 6.13920246589625 5.48192343062874
1.62076422024809 4.39672489401258 7.20855669112977
3.10715664245717 7.10101778539707 10.4845966864948
1.04408986707662 6.82344556502303 7.96670529243292
3.39305913944048 9.88254814025536 10.9253900636517
4.88812751373959 9.28433063257321 8.67341269700166
2.24560819988780 8.89657016107543 8.88188433464546
2.73473463437676 6.66967342445257 13.1148216365182
0.108529251622014 6.77861120583497 12.9776405961426
6.10704302669004 0.647138160333233 1.21548144615022
8.39349209447029 1.99013461971630 2.98251041682038
6.13724793533493 3.05316045186280 0.172426506090800
8.37524101677197 4.64005144315080 4.85878470949734
0.334132591964251 3.79330647053248 2.71554562406926
7.70786608181694 4.39483122952570 1.88968633290257
6.80570050774615 1.83963286500880 5.11047650537698
4.51486390015817 1.54632498638218 6.25885999179653
6.75862930618275 0.860974967845426 7.52106409955928
8.91234951970377 2.37170766140418 10.9280039425135
5.97185995461367 3.33894679554768 7.28063325699927
8.28883599746998 4.85978101446798 11.9421228151944
9.81783204620173 4.46998233168087 9.09251012016553
7.17545253471164 4.07971576658646 9.56347120989111
7.45285271012763 0.960893522862977 12.7422875454250
4.87381667291210 0.963972328992715 12.8168089855991
5.52392326342526 5.46085637673359 0.934249698491456
8.76650133468791 7.05500245094586 3.49628082706450
5.32720010230480 8.18544531617469 0.433349895743549
8.44298859580175 9.68990895117082 4.33658046139558
9.23975407363180 9.06768449097508 1.84735941890523
6.79985688942525 8.49501838678885 2.56275681920569
7.95058203868961 6.99721338738335 5.81019374586778
5.59233829398946 5.97463458276469 5.41535669686873
6.49606093128428 6.00959690580768 7.85570405518692
8.19821718590300 7.39157476507235 10.9858396150136
5.65651849872943 8.23571177582416 6.38506224365349
9.35905528119569 9.80800701066881 11.1772759372456
9.38546579235292 8.49483944446231 8.83593040495421
7.24424329520405 9.52998594845077 9.77482582944580
7.44385853521960 6.67953617559199 13.3571008782832
5.21627004354741 6.57814129059371 12.1033183831523
7.37827639693760 8.37782547309555 7.80522138820173
4.80023250936570 8.11862820392814 6.79486446633531
9.08691031168718 2.84561839846771 0.447843535556153
8.82875364563520 2.61825555926913 5.23746141784314
3.34242608753886 1.26932312928601 8.72745442969381
2.39932831540155 7.70148747345505 10.0591073488680
2.43417251521196 1.50978802110045 2.95003965196021
2.47536220592986 0.876321433120420 0.516214151141237
6.61160118564503 3.04065597989770 11.5555745084566
8.90683118242232 4.09609917308673 9.03800893059894
==================================================
Total energy (eV)
--------------------------------------------------
-771.695970020515
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.800302582296392 -0.900269253086794 0.613453359865934
-2.47082420164151 1.27876168800695 0.789224776188259
-2.52257601413233 0.956775326440150 -1.34869075983873
3.40835524453469 3.41667410326267 -0.662808649367380
-0.429957947178902 -0.493129602560322 4.93848391594410
0.102738181164588 2.13065789579367 3.353853102454322E-002
-0.788130539328969 0.920080924353952 -0.371281837749850
1.73156833912084 -0.795929106478281 3.13550935106864
1.76980182727926 -2.27424376710799 1.99459582066936
2.07627782860420 4.123537973529041E-002 -1.25507930962671
-2.43755599268475 2.76413202692282 0.595692704911182
0.593321445526917 -1.60195999607338 -1.87560726397695
-1.61806176733325 0.462994162342339 -0.661716723905149
-1.54954618734006 -2.04012786336595 1.48654236786930
2.22155310660484 -0.902097540390438 0.826886498084581
1.76078202926747 0.495672068704614 -2.76837828111687
-0.370814947143629 -1.45691353356041 -3.01430803183146
-2.16401713034698 -4.96826389554633 -7.27095363625445
-1.26797736302776 -0.551944011172598 0.160499681638954
0.586861112288521 -0.418520935092720 -1.30995798288799
1.75623358031019 1.57282860399387 3.29188925709825
-2.44418251487574 0.934396759301738 -1.07403901171680
-1.68700721735012 -3.10185709262753 1.48872807480622
-1.67293775089203 1.54502141800834 0.994741469257043
-1.29942271223844 -1.09274362104507 2.18903041767956
0.177081381013681 -2.43568414595678 -0.365863796978581
0.828569464514128 1.57355725011665 1.22874847691376
-0.763281807049562 -1.91140838185857 -2.71564319935968
-1.68552203948377 1.554156744002089E-002 -0.803909978034580
-1.84443103709748 0.155575679643125 -1.85475730256989
-1.95757042422360 -1.04523637377696 1.05854077088195
-1.45698655206049 -2.968200390700615E-003 3.53131190253382
3.37661596562674 -0.921000144307840 0.804594457202700
-0.686508544523525 -1.00919076824446 -0.213067611513086
-0.178539483468310 0.442449483421589 -0.361236399709996
-1.804205748256129E-002 -0.278279809515742 0.503625935397958
0.149116670406004 -0.865929343498557 1.21036856380993
0.260595529205349 -0.486016963389752 0.790161946123698
2.69444889912355 1.980826387505315E-002 -2.56288391532809
-0.493768910697960 -1.71405957907460 -0.809258464374622
-0.242869801441685 0.398993322716377 0.110057035830654
-1.58452229185733 0.130246021954601 0.132213141234104
-0.665269125185382 -1.64642967297434 -0.809178587504115
1.28623053475089 1.23256900534600 -1.31425572562372
1.06242841997908 0.855859400843123 -1.11693297439259
-1.69339994092057 -0.501657445553926 -1.35474298706938
0.787284466595493 -0.108312977960960 -0.295358769430513
1.77491421784954 4.330895259552880E-003 0.665981374021866
0.411103140826852 0.401062178364584 -1.76290325199622
-0.858072379734631 1.01845535033298 0.581562322768887
1.37475995335905 -7.101773322054405E-002 -1.78708727411512
-6.300581088707780E-002 -0.654424507853359 -1.05974435204722
-0.415552332883328 -0.160147204527805 1.82418912499574
0.725642031572474 5.197283349807168E-002 1.32355345530285
0.702423681754673 0.206525659087457 0.486265600159656
1.58977575087791 0.357338708019755 0.669635973245480
4.145248718534734E-002 -0.879513236207861 1.02857385061178
-0.771731476658355 0.924853629966699 -1.46862744254009
-7.127543994031267E-003 1.78599202900941 -0.620230438160727
0.436024179627192 -0.464905941446740 1.13410118467733
-1.282402213109380E-002 -0.234961677614313 0.261371021598889
-2.84240023859413 -0.816394373279981 -1.14764101633466
-0.299739114554137 0.785506257607657 0.223412495418273
0.334922236819092 -7.017569980114549E-002 -0.466720327679272
-0.250986906457046 -0.746214534942227 2.08721173401571
-0.325907050407359 5.460559424068322E-002 1.85159810327991
0.368221913805296 0.929250494676371 0.284267509105887
-0.134030027938956 -1.72818700426211 -4.056133334378722E-002
1.00357195024858 0.522032326776782 0.369351565534275
-0.111379397178693 -0.270381033304775 0.458151202468637
0.787746133805776 0.159780177785509 -0.484794202984131
-0.808568788275532 -0.445704264904322 -0.877513569494750
0.211462367472212 1.65264405849521 -1.48877607366156
0.378543782758409 -0.213157244282411 0.259604719638971
0.711878425058973 0.698830709375472 -0.186470491552501
0.750237439179317 -1.21525703101420 -1.24810159674455
0.642641218601558 -0.688232394974007 -0.598494514188797
1.30111636496124 0.170293489403822 -0.841980874044041
1.37790931554035 0.303327228524780 -3.255564468724638E-002
0.265947056725787 0.394714525927458 0.426775570789944
-0.396446755669292 3.28858423657400 -2.05408830805401
-0.134020709302804 1.70801646967505 -1.17278461944120
0.210574210649442 -2.71487425705954 -2.47300311067789
-0.206759870605984 1.37166382147002 1.77411213218106
3.806045789575974E-002 -0.228077658962658 1.46554635571948
0.480781982423916 -0.171994457733508 1.37346668155344
0.277530899218069 1.80241605743224 1.68087582055425
-1.16535404277197 -1.32103938631333 -7.410287033843738E-004
0.499333603723734 1.05831156698141 -0.216414232254686
0.644912125215402 0.188722463256734 -0.703315312808335
1.10405119995363 0.381943747397354 0.140702097419174
0.627615237914016 -1.74449566343382 -0.569596208904256
1.59385447752506 5.277432286453684E-002 -1.11480374907861
-0.434041433355331 0.476873026568661 0.697115759197495
0.773329563159074 0.947936454304250 1.20669317807113
-0.673943581053962 4.465989701180946E-003 -0.225942768498605
0.162748244901806 -0.479030162484234 -0.260714806699460
-1.02030047791677 4.966840013491550E-002 0.307738218534115
-0.794689111031810 9.440023953147000E-002 2.02170934899956
0.984345206176750 7.47822330241175 2.11762969923017
-0.272198556611512 -0.188491092313143 -3.632783861360920E-002
1.42412751018117 -1.08380958670400 0.886434393203223
-2.08940162645507 -1.43024605689210 -0.286436243690436
0.153708781560008 0.575640485153837 -0.133676404830421
-0.130039894564491 -6.538866736322292E-002 0.446376859818857
0.209469809446840 0.359852248885648 -0.432132605458091
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
16.3639065333877 -22.7484655840211 15.6031155345679
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.24032032006984 12.4932525901463 21.3830723165791
**************************************************
Configuration num. 277
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.119381793465829
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90210564291751 6.534490612941639E-002 -0.248352047346243
-2.086758683995982E-012 9.91415832526325 4.719130077615513E-002
-9.341580867928458E-014 1.448594269715973E-013 13.7469454881317
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.64064360458653 2.03081705062146 13.5884172792351
3.46166520846286 0.953883430948673 5.20318462732439
1.59056108271545 4.40832586929264 1.77480106511331
3.93112418472516 3.35449417391964 3.36138231253290
0.704806617286840 1.28373248698234 6.57450320457206
3.79476809207174 1.41585969092167 11.6058226651723
1.10290224765930 3.61979583031155 8.57276034877715
3.81886007577823 3.87760054092295 10.2524464992653
1.49348208857481 6.96971780981703 0.214140450260303
4.03494031267075 5.85831570221148 4.95004226482082
0.942568215936569 9.25745185808511 2.09525173755669
3.39859741301431 8.38974498043108 3.66431988217695
1.57366257915779 5.96108294806457 6.68937026518704
3.59411876196324 6.32980818858214 11.8042649396616
0.850224936333500 8.45664551752338 8.14120600750073
3.52515363614181 9.84570032457204 9.23426323020438
6.14184787850011 1.41417467058667 13.5897701469775
8.19490360338456 1.35298051914938 4.40061926234659
6.17125298986167 4.11892626759671 1.44750303773132
8.87449218839216 3.14013091124925 2.02910522874833
6.03411224307145 1.88518247921654 6.49618426670253
8.90281225094536 1.23849403749067 12.1189263112771
6.06963932935158 4.42831160091737 8.38147882063415
7.70936142002133 3.54466887580759 11.0284752165146
5.85994248244712 6.63827249886084 13.5612542525238
8.83871681092877 6.13692098922778 4.77254025136427
5.66471800097644 9.13447471536131 1.76957351663703
8.29134720366912 8.55174498763524 3.11721382214339
6.37844924131170 6.75170313718551 6.44329815037414
8.50673350699457 6.39003161573255 12.2288080392035
6.48884962359401 9.32829384730855 8.40831720519008
8.63686090794237 8.78023890683037 10.2406843884662
1.01945224786762 0.945903640156127 2.33469292237465
3.50195428239902 1.76708207277636 3.70149831211490
1.58477644445899 3.50116021844986 0.355377931305538
3.80510132763494 4.27010821314086 4.72337349293485
5.35692164861854 3.36405891874081 2.56984708270147
2.99078599380184 4.34682521726773 2.42694242625143
2.10288298781953 1.37088624169063 5.82014736393285
9.47131102189044 1.84816865131194 5.35646167055324
0.478608294633497 9.47989046793016 6.95316913275555
4.51146889551081 2.44613881907016 10.5825166345043
0.672322725570575 2.20374463565264 7.95987272249788
3.41878674588088 4.74283625472337 11.5235196629947
4.61686655517579 4.69598330073084 9.11253900109873
2.37439118483150 3.37259570546790 9.55299881746557
2.41346368645979 2.07786323038387 12.0951645518767
0.167829336859888 1.47812476028904 13.4602159635927
1.16929037176251 5.93961295752895 1.42497981315369
3.73610916449338 6.86362207106197 3.70941264547783
1.50589771125729 8.63954191340144 0.551017457368448
3.54884430348086 9.26340493158414 5.01845433070219
4.24547905339998 9.26910675334598 2.54711612496976
1.73396858623966 8.36149537582995 3.25337587874416
2.99913847661589 6.53389576487512 6.17068951534205
0.492390947446000 6.12775163140468 5.43623994211600
1.65764766142385 4.41829696010061 7.21139226851371
3.16467532756918 7.12904929736628 10.4889920979709
1.06384185438918 6.84948948551153 7.90882477243274
3.53538488136105 9.066865968506078E-002 10.7996186153694
4.81587074025811 9.16060042172296 8.58472352744209
2.26683148675076 8.84184059741610 8.82970778910360
2.83641983795688 6.62236937850082 13.1536199946781
0.122751759170367 6.82412383678927 12.9122669479191
6.00792680973366 0.711045341858991 1.33024311142417
8.45035079370741 1.98227642330169 2.94185506961566
6.19435328381369 3.04269664523930 0.190578937307168
8.25206355514782 4.52591250345783 4.85067539409680
0.320064119992808 3.81815865010226 2.70726325719793
7.72045517989228 4.36008919256015 1.94606593734922
6.82586124848393 1.90487693958379 5.20178886978148
4.48937558663324 1.58460298021459 6.31615111658858
6.73348942861840 0.781260795348813 7.48040744071989
8.89900278212430 2.36661691931965 10.9714250675860
6.13258607793765 3.36363524539094 7.21431119044565
8.32508525097096 4.72179237028002 11.9807522668893
9.87518918618251 4.52851900411429 9.15748317799312
7.24358650695009 4.07447179921171 9.55139343649102
7.52246702616740 0.917968388681234 12.8857846105924
4.80243686563987 0.961596912916682 12.7538582036923
5.36829794136616 5.48211983481469 0.783806466943982
8.85240739897405 7.04919837612700 3.38419014746014
5.51496149829728 8.03432988556178 0.501103446099182
8.43453131382278 9.66869995169544 4.29296755722184
9.23475814756114 9.08216171361785 1.96001252879202
6.76509128682480 8.45110655742611 2.70446337893266
7.97147216816522 7.05098800583821 5.90383281952763
5.56080092366165 5.83070476308426 5.32728750209302
6.59792703178798 5.88521642101430 7.77035859614419
8.26976949007267 7.38880106513314 10.9167652163835
5.65043799711879 8.23113825401133 6.38974021446311
9.47591643603712 9.85539452512915 11.2092264802778
9.31446465011254 8.63229396822864 8.74771233810205
7.19526548278840 9.47741253221955 9.90324175298283
7.48455286251380 6.62631965112808 13.4207481934799
5.20204663426297 6.52729613019161 12.1079755170420
7.36114624666541 8.20301366904504 7.79432435567083
4.65434803614562 8.22097265603123 6.61228166831560
8.48608407093962 2.82737781033101 0.729919705684517
9.26845659324204 4.29061998019123 5.37823678212297
3.04709814107686 1.23886593132119 8.65329415767970
2.63053653044692 7.88995445496138 10.2180132602418
3.25086385931124 1.30461096876739 2.87339780823356
2.55497431207238 1.30349813762902 0.650010752836347
6.60371952877188 3.07695978147177 12.0086100248858
8.98755911064339 4.47155427035253 8.97313563920188
==================================================
Total energy (eV)
--------------------------------------------------
-773.205867258413
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.59308637577473 -1.41092141461266 -1.22608185799300
0.421782569977477 -1.02565074170538 2.34004371595927
-4.81839096894353 -1.05022153601450 -2.71813998920749
0.646903917076326 4.35846438736219 -0.852612977829676
-0.917582665951150 -2.48520042255039 2.50888551649843
-0.639804113960897 0.706246517885731 0.705691049417007
1.25470419072360 1.01728844986582 0.729971187809948
-3.05607254159763 -1.26058257471027 -1.48799241254006
-3.30017460558514 2.26493852279629 -1.70844569288713
-2.04261306969378 0.822465223934197 1.37813342801547
0.379256170420155 2.19861330359627 -0.786530949606589
-3.91802014019241 1.57774042078291 -2.75428419187968
-1.18901070728008 -0.641350596838190 -0.511289759728585
0.942487490048040 0.185074085946468 -1.20626670683745
-1.80040203449385 -9.195865311297043E-003 1.22682818974973
-1.77927368129191 0.691974816702085 -0.514931735790479
-0.156661797557530 1.10642522841284 0.379393249941339
1.56676798988334 0.185805974132945 0.872737126764990
1.83820741993394 1.63922486441533 -3.21149943051617
-0.361644675409997 2.64174051275445 -1.76579254497616
0.859231637295483 0.298603749504055 4.92354871534245
2.38936017697039 -2.49534317519010 -1.08508474446051
1.29962099737474 1.62063076131074 1.74136462411268
-5.837701844433140E-002 -0.170027309607252 1.52412232582162
1.49238928407336 1.13191050858353 -2.197292303093558E-002
-1.55954632899967 1.17720241334153 1.344041923279460E-002
-0.538216060329809 -3.05306327801559 -1.84469762478730
1.56322986054864 -0.394483793431886 9.986854391747269E-002
2.89657160120515 0.577043716704854 -1.70577616035975
2.38343044822787 -0.443434456072202 -0.915725676489804
0.700444890740539 -0.693518204683590 -7.346454299164781E-002
0.681738352657519 1.84345479467798 2.889624422484138E-002
1.78958805321429 -1.03926123951596 -0.187768382474425
0.923653314214823 1.10927147394986 0.230036162401341
2.346227057382754E-002 3.84193875149082 2.26682214647473
-0.328290807853572 -1.89184432840929 -0.464315562629889
-2.38613336146251 -1.07266608532052 2.87365283464794
2.37971862263146 -1.86141877461539 1.46504641564717
-0.738008622957728 0.666918712005833 -5.977462397794362E-002
-1.59927102890358 0.349951507930199 -0.733979193632157
0.873598435074207 2.71259062716628 -1.13335899319944
1.01030370549555 0.894688124863151 -0.159665436654905
-0.602431294011422 -2.00054860801134 -1.29675658760522
0.295284074617474 -1.665644852709334E-002 0.307112564150030
1.45212992916985 -0.157780989340983 -0.736073440782985
0.422490106766753 0.762734308014421 -7.184346884793581E-002
-0.442411010892696 -0.144539580010404 0.709277058331175
-1.69408032623875 -0.909085923021625 -0.909257620186971
0.897236337837247 -1.261257896104910E-002 0.263252650783968
1.29637483137834 -1.97256382761477 0.213260045953738
-0.383671912352969 -1.55574580923940 1.88629733616216
0.460439758145114 1.19872079823638 0.645069496573830
-0.724729814136436 -0.618693239174437 0.861350360433382
2.29678707278670 0.260286737562561 0.411219064296510
2.05446070427744 -1.34123869786583 -1.60601391655248
1.47203807921482 -0.845948050861688 0.907350066491783
-0.289595687757005 0.395342362519353 -0.140162896223089
0.381385516073441 -0.744928007621576 0.246582605415432
-0.439824920939224 1.14496302206468 3.044840583121767E-002
-0.295669204718170 -2.12567838766840 -1.16142889832279
1.60278332696501 1.101893951573791E-002 0.136837421422521
0.102903381816275 0.486265953838464 0.544073087946533
-0.742282671019681 0.371277962698756 1.44330043753863
0.940137432160941 -0.764704948398583 0.879308521093461
0.461157767220679 0.952462025940645 -0.978448784330528
-1.92321939468564 -2.18764064332949 2.90965888121716
-0.549654687976851 -0.927530138014985 0.141763344218773
4.95654324857587 1.02847360404487 1.78031524596535
2.39965696019376 0.925246112723255 -0.163032190964749
-1.93711657157093 0.852619615355099 0.659612746493056
2.71872861064131 -0.662468394411346 -5.03604565175048
-1.74203621791398 -0.874827940326945 -2.10763252819535
-0.387958570014502 0.274325700907134 0.153169191587278
-1.64820316564903 1.64500616250518 -0.508503405102054
-0.382174327037387 -1.01752326472751 -0.595369782758025
0.570856294540785 2.14147702142672 -0.748162664078682
4.51221367701375 -0.191201754414563 0.192194701330778
-0.953726430801524 -5.529838298747212E-002 -0.918959650963432
-0.669635873469328 -0.105400399073057 0.123830075352525
1.75251612166358 0.386670494222347 1.51741445746453
0.698224574329079 -3.17792574073061 2.43128397063232
-0.759455423896237 -1.13516686140456 1.35753640050098
-0.674676447919272 2.74635012723826 1.51140301453771
-1.10595511974925 0.326581261100805 1.05438589025726
-0.118854722486878 -0.686777986587932 -1.42886929541526
-1.15872447268873 -6.558600678020672E-002 0.409002025084102
-1.42983564340314 -1.06889386739650 -0.594931255693651
1.61098572360261 0.742028084442573 1.00918682232787
-1.04986719774260 -1.12398853313947 1.06880097807505
-0.276724443232315 -2.04764572279526 0.968567783260147
-2.26501247348533 -0.478078904149067 -8.312525811843822E-003
-1.25589410361233 -0.481841593946357 0.522334406568964
1.95452266980420 -0.330590227068165 0.968330322132464
-1.19565631958303 0.546917560725911 -0.600852439988134
-0.763623834192034 0.425123513346319 0.574187228349247
-0.517186751645577 7.880011062272865E-002 -0.803521489388271
-0.876621347178659 1.00516262887921 0.924362579727846
1.66473512630831 3.210865166706278E-002 -0.396878100423617
0.921509670744267 -1.04509323720391 -1.70017451324368
-3.90195934917991 -0.154300412994613 -1.91908635020529
0.668063745843807 -0.304230059956378 -0.184127071624708
-0.293980089645824 -0.114510454307766 0.150387868575627
-1.25484444170022 -1.37370575359418 -1.13469317512036
0.794360878401253 -0.682336467204255 0.386579543631990
0.640695837112099 0.344220166103117 -1.84584051362791
-4.00232475560773 -0.174794554158644 -0.910153495529916
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-14.9208985954203 -17.2189834385124 6.47130691622787
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
8.32180082184166 -12.4477278237369 3.82611797421966
**************************************************
Configuration num. 278
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.119381793465829
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.91466063343237 5.424663862339636E-002 -0.222381113832013
-2.076048025436820E-012 9.91145750755536 5.871422175198445E-002
-9.355467251381603E-014 1.408113971746633E-013 13.7412942437448
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.69409270535665 2.11566897606524 13.5583533100205
3.42877899108302 0.933396550083073 5.28835657765460
1.53747276543226 4.34403752073034 1.76033354806521
3.95994392616228 3.43266197342153 3.36707301920920
0.621189241580167 1.26758632844537 6.61763459054843
3.74597365869091 1.43357034563271 11.5585663487162
1.14244985044126 3.64019302262920 8.50326554519338
3.78062343766847 3.86761587778005 10.1812863190753
1.38986170356898 7.00630951642448 0.236592088363109
3.96012966238542 5.75744294199027 4.91103811040736
0.992648275354986 9.28286081976472 1.94496998597312
3.26438467610017 8.43705169720596 3.62147720156597
1.55109701452315 5.91584729162563 6.66119857650779
3.57883339763091 6.30691129903235 11.8848712702343
0.850467282250257 8.59859454491754 8.17470769050581
3.45016730576995 9.88807501369112 9.13577647621093
6.15785351910743 1.36944588601337 13.6006983466900
8.24272282064759 1.23642819565813 4.49539764800118
6.20875510348013 4.11370910944523 1.44162275647193
8.84014211053810 3.19244694684180 1.96672265784102
6.09084682873831 1.87860829753559 6.58493494740840
9.00741303865985 1.21315138017909 12.0359674026291
6.15536940151384 4.45678961143576 8.39292429504397
7.61966580527225 3.58092801296524 11.0216841535559
5.90510427588885 6.62212269291789 13.6345747372371
8.76062512165994 6.12069669950031 4.85825232728204
5.69163803425594 9.01477789170697 1.84364863413712
8.35306779725307 8.52335168651791 3.15509692949163
6.43990841637830 6.70032719710454 6.41926101172502
8.56273457322291 6.33232513131256 12.2075737051560
6.42304939805951 9.21889203558972 8.49137395631261
8.64286230190611 8.84274999653789 10.3355022724980
1.20155047847425 0.894598547696047 2.26657449016892
3.58669266076577 1.77461877875120 3.68903333103027
1.50488902348804 3.64641496334960 0.317632051125009
3.87011373260056 4.15972253925279 4.80071825078726
5.39493759712282 3.32091995161052 2.64776241373044
2.94442287108317 4.21677424193062 2.46440255841023
2.05365515989639 1.36505500542808 5.75224025891421
9.44966181120617 1.88435026442640 5.36748255294667
0.466550264478491 9.59526600915457 6.96968190547320
4.48076794840885 2.42722586949911 10.5769989562724
0.548818027900300 2.19784941438976 7.90658654009837
3.51605961646132 4.70173139993875 11.5497081877398
4.77846783309970 4.73863303682173 9.14904711338840
2.40421794877500 3.34693168629187 9.49441007738883
2.33263457175085 2.12030099846651 12.0925561425805
0.146256666216120 1.41125274728189 13.3755444464105
1.26728364799851 5.83546398284224 1.32428650640538
3.73872711999812 6.79616283433367 3.67599856119566
1.65288543692068 8.57161730519013 0.563313585324140
3.55121300227622 9.20453495242749 5.15342692269825
4.29937191294305 9.17577075511685 2.67823412376898
1.74901552910271 8.32029768261248 3.16068279255533
2.98662177403556 6.38877572890562 6.07276890314394
0.519236765602611 5.96504832364565 5.47978866129598
1.67834329339124 4.42294387167572 7.24709071177609
3.10542539889356 7.05921456941754 10.5265472807814
1.09747720512965 7.06121797462535 7.81261312720418
3.59103413536811 9.92198561954919 10.8094770473980
4.82232734513911 9.13056574417785 8.61120508613775
2.23805281176514 8.85633864752765 8.85008848053308
2.87476514086105 6.64205465382547 13.3020567859769
9.842119361940520E-002 6.74629544553020 13.0496512234116
6.00023236338760 0.600223156584699 1.37877244561734
8.38504822461027 1.97686491399394 3.01339466951554
6.36228845362249 2.95214871402020 0.291610165065438
8.31506415881546 4.63043526197963 4.95835945663247
0.442489957056254 3.70272203601787 2.74319212974455
7.68570553687040 4.35896184201096 1.97528919630768
6.99371473903070 1.95585627186667 5.23815077655515
4.50606594927855 1.53794175536138 6.23162200727156
6.77969195603814 0.652041862646515 7.53370241223538
8.76947607727063 2.48974604729343 10.9642774789699
6.25009662766218 3.32645706570661 7.20564020144116
8.47875067842703 4.78921225239285 11.8272658158185
0.129110774934713 4.59882567787001 9.37618490258610
7.20864679138075 4.19973237582028 9.55742785907129
7.55413941268085 0.876578913252359 12.8462646715745
4.87008626587891 1.04185480457299 12.7833244820541
5.37193637178301 5.38518076377598 0.818346117840589
8.78253904796948 7.04983839143324 3.57224442370533
5.61778802498059 8.12630929211952 0.516607059995611
8.34664255792508 9.52433069275718 4.46752002673322
9.24379555912875 8.99970258639805 1.80389634637068
6.70011973510923 8.37687730892397 2.99815292977316
7.93653095518702 7.04999990829701 5.85960554087120
5.65475692003739 5.81429141451046 5.25524111217729
6.65071707575095 5.77250824550209 7.70942150246843
8.32737513098251 7.31400980621990 10.9635299770949
5.63998336402485 8.16049802618141 6.44882652872522
9.53988057810503 9.82331866721572 11.2850839440074
9.51394077499004 8.74451538942005 8.93417869937439
7.22659433133843 9.60390081919203 10.0012788011997
7.54124309898060 6.69415011780266 13.5354855545928
5.13530140874644 6.51204660809882 12.1692516809647
7.06221944472051 7.93727972055690 8.47900187361401
4.73783387331979 8.60452322100999 6.10339677902381
9.39929909335077 2.58249089082338 0.762613450581731
8.55209923784241 3.10790593548015 5.15658992843776
3.58110731414523 1.21881918644303 8.38726796836937
2.60484847761736 7.86173203797400 10.2691802648982
2.36932495027558 1.67572015951916 3.33037371413388
2.51380133560131 1.34563638467871 0.802296558185699
6.42188095050246 3.13149137386376 11.6158017936473
8.85018199548550 4.43464457140694 8.88854891763740
==================================================
Total energy (eV)
--------------------------------------------------
-771.332942447789
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.30160345023296 -1.10584675665605 1.52875407437513
1.75963663816721 -1.12393866735315 -2.80092987743915
-1.54169119519713 0.384935043806149 -0.524954681181686
1.26493295813943 -1.20253451967022 0.174761229424013
1.99709880825787 -0.607264367327166 -0.150137051223850
0.519901380857995 -2.21821487856518 2.47008238239066
-0.843857329984341 -0.155229558383900 2.01901413038231
-0.162774005239393 0.770042324132392 -0.313318225802022
1.10701090568865 -1.36440422386233 -1.57902178563926
2.91306139436791 2.71241979779406 1.48939492656635
-0.549719029025197 -0.479474551159577 1.22301405938326
1.05023811254366 -2.92368553939175 0.977341283325983
-0.820088920206887 2.20639231344877 1.05207799777964
-1.09423434557148 0.245159627342921 -0.587669169372313
-2.18311164371890 -2.25232914192362 -0.381821868240208
2.41526183421607 -1.62973290484098 1.44878177389170
2.72627437209973 -0.133272218996720 2.53764598531173
-0.426817236964505 -0.413131473088433 -3.38095033823247
-1.38813943598802 -1.39235673417867 -0.598848315003565
1.89866192572670 -0.926165864793497 1.79737124292848
0.807813069142153 -2.32478883452684 0.836805184863588
-2.94359893608076 -0.241171474020503 -0.758192355608433
-0.288110820812746 -0.663268890959135 -0.643507463789325
1.31771530220084 2.43603809356721 0.372389292088323
0.121023959747773 1.70626015972205 -0.791375822730201
3.36814463300477 -1.47205689679801 1.02020578633374
8.999641489479891E-002 -0.896318052634942 1.43243452751441
-0.814477138991612 -0.190946330685262 -1.13614863178633
-0.736760717624242 1.00185402847479 -2.83563931210203
0.523012575408438 1.58259258459580 2.55078400179826
0.626238091349498 1.01416454787803 1.19267794696859
-0.400341440457407 -0.768937496617068 -0.642880334282565
1.08598880271156 0.808478118530834 1.23075799212797
-3.35740365827851 -0.187755750165440 0.427146150406496
0.255820610130977 -1.05403504821336 -1.08292408144190
-0.578615733275590 -0.946979045760974 -0.188384999083708
-0.377022373838703 0.874598239841439 0.171998811784998
0.696104377398311 -0.310439104173314 -0.204432013354087
-4.17613082501325 1.13380459476626 1.73547477184268
-0.827680562768943 1.00343325193307 -0.418143289674914
7.503629240870356E-002 0.957584306537669 -0.688368947338232
0.892312464192276 1.78049534901200 -1.16384356981089
0.417783024060939 0.529213552350204 1.05746259006065
-0.233475009807626 -0.477236263265245 -0.728193964916449
-2.10456960544761 -1.26461820586510 0.753568298452552
7.038040757425530E-002 0.105893494034681 -0.448669635754107
1.85758687020105 -0.943187018320640 -1.63201037491685
3.21450448531378 1.05350497155901 1.05695947602269
-0.366864440653567 1.82765220017575 1.52329537406163
-0.172943866105162 0.885511460057030 0.104599648106262
-1.34289746653977 0.965658666746586 1.40512613013665
-0.481138272130083 0.639753143701484 -1.03687336742503
-0.402193610254311 0.108687554983457 -0.677277660924629
-0.995326418787996 1.12515753528771 -0.410232376523570
1.07221635403756 -0.737884757404946 5.645712006361570E-002
-1.77620122368137 0.525124001611681 -1.09356665941042
0.864365829139343 0.445413904180836 -1.20640713482181
-9.706837019814238E-002 -0.464235825786674 0.421284340496794
0.106364165115698 -1.90762793359922 -1.63359460266200
-0.910660940676477 0.967628171259217 -0.650438457558590
-1.26027624105706 0.374394584717993 0.999269284588921
1.92653077762852 2.20105415688636 1.00274604983595
-1.10543171853754 0.133931541300702 -0.569133454671833
-0.154074397887235 -4.845652909200284E-002 -0.711683918650937
0.943814932048793 1.90250675239341 -2.12348176681533
-0.336993404216364 -0.285727830565514 0.909166357287117
-0.359701646477752 -0.227989680102645 -0.552228229503242
-0.650001862581073 -4.65369502916829 9.083187399379886E-002
-1.57839635624147 0.280867912994679 0.494957540174319
1.19581130469495 0.581204390670145 7.758193960738893E-002
-0.641287298849314 -0.689873147988354 -0.440647605994002
2.61206490540288 0.685101742735709 1.01617690854587
-0.734820728269373 1.34331380153460 -1.06029364332652
0.856866064865855 -2.48844578732995 0.498983266727198
-0.698965354518436 0.429064374919982 1.38643875213591
-1.20380814834192 -0.896725928246070 -0.440628086085138
-4.64872746498235 -1.77507072814292 -1.59187915132122
1.98746062836259 -0.948445627081773 0.594950290206726
0.124916675821903 0.593504119869543 -0.419865206821081
-2.98661663144107 0.393271162665737 -2.08902838661484
0.830165461273956 -0.547725894765847 0.829185264793302
0.770405379312599 -0.183598468957908 -1.69733856880559
-0.703827022779744 -1.21728131200621 -0.308926054027343
0.614106633968963 1.66605931076266 7.721025328573206E-002
2.873819860581137E-003 -0.491543925093018 1.34220329165791
0.363142371816822 0.740979879764272 -1.78824872956420
-1.07824500998739 0.727778731643780 1.87197252441303
-2.04047431544019 0.447246146243269 0.530852786407299
0.134857073788916 1.68419027569141 -0.103991236875105
2.002148236499578E-003 1.69779810791127 -1.28524587584546
-0.629022554623087 0.585244465082313 5.983652263504829E-002
-0.389264715292379 -0.463495899162186 -2.308512251731459E-003
-0.824957545208386 -0.124233783752730 1.39003898651431
-0.526059353134493 -0.217433268969414 -0.878758524630729
0.153641753137480 -1.15552411430331 -1.85072740065368
2.54659194562363 0.613407905797945 1.14548537790290
0.277856586740751 -0.637192949517098 -0.821802739394345
2.03964314097824 -1.83387894001111 0.546542807957866
-1.45163160368380 0.308050025088920 -6.353096881684948E-002
0.564508569323511 4.15344207478599 9.559365850777655E-002
-0.854169491239431 0.844879970355252 -0.229453557415187
0.242694432828704 -0.607308659205414 0.500095514100628
1.47563509152525 -1.18535343020683 -0.949877887422321
0.123438276819794 0.386204215597871 -0.972940714553208
-0.780059835536187 -8.731491180182051E-002 0.546242731572488
4.41764274201263 0.983315975549357 1.27562408738568
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-18.5228551244895 -20.7724829186294 0.427704555617104
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
9.75505752455785 7.54587554992085 7.64800552258289
**************************************************
Configuration num. 279
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.119381793465829
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.91609084469635 5.522482137676121E-002 -0.211390585825142
-2.074354180488868E-012 9.91261687545960 7.505751182370624E-002
-9.326262951441478E-014 1.279417059433906E-013 13.7417940366203
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.76794776886151 2.09670774928186 13.5757705924790
3.37016253766305 0.920664847701823 5.18123299179274
1.43067333188152 4.35100156948733 1.70184180854591
3.94716430083435 3.32191699817376 3.41390511945707
0.625874353697732 1.30714367745041 6.53935313810211
3.84681891024687 1.37197229006462 11.6063885744653
1.18051511104190 3.66443844762590 8.53401396504398
3.77912765904963 3.85703733123858 10.1881289903457
1.40567717966191 7.03158629868835 0.110541470799975
4.07909823539801 5.70870441014623 4.97185885153100
0.956408180021161 9.31306930065386 1.94933146848295
3.22375983512666 8.27093159930558 3.66489380636901
1.52888133009966 5.93795359250243 6.69354556588933
3.64893900044462 6.33092167297808 11.8810019424077
0.745499082618408 8.63909681119615 8.17587888726455
3.48315984994571 3.462808123109429E-002 9.09834708190927
6.30664763334336 1.35046713147763 5.663793081699856E-003
8.19373469693915 1.26472856079527 4.48211608519043
6.17114841667338 4.05724095394382 1.50173542245003
8.75135911581055 3.20859842407974 2.09868594958826
6.11818200100781 1.78934747910583 6.59839250860702
8.98367207053888 1.19665141447320 11.9826150143441
6.13024256916516 4.50301798225631 8.36440662676702
7.66673191497450 3.67002928948012 11.0725280187030
5.95888358320349 6.67390082573425 -6.786387246999563E-002
8.84194054786525 6.13928255125524 4.89873903408641
5.70127299049345 8.86880593812871 1.92215640040963
8.40188363258341 8.54718570036176 3.15177075924197
6.40566438830098 6.64810440907517 6.26076917952609
8.59264934122439 6.41712397973133 12.2118759586836
6.51573416523756 9.26312349609293 8.59179394301827
8.59698852436055 8.91327032517822 10.3372656680197
1.35310980398912 0.940496168406158 2.36765795451576
3.45355085253763 1.81953216204991 3.75308698501079
1.57647295441844 3.65022853727143 0.249174269851346
3.94361575213680 4.08596902294835 4.83709053107024
5.40249457165948 3.30582312123484 2.70882158247000
2.93307924762371 3.99897201014832 2.35234309439870
1.95702293426556 1.41635999462908 5.74577840695153
9.41905637447782 1.86760618804206 5.31781498461445
0.477800586016147 9.62794974866175 7.00581923681200
4.50912860619238 2.43710990183392 10.5228127907844
0.553019982537912 2.25573338529692 7.93369879926897
3.55491487223000 4.78128621912963 11.4450034684633
4.76462217058714 4.59929420286762 9.17601927660450
2.41981334802769 3.39699087145005 9.50593538902052
2.38558771224050 2.07408437680426 12.0140496475923
0.279494896844212 1.49806964732708 13.3095790718296
1.37957678547222 5.95985676408638 1.42488863355087
3.72718102716865 6.77015525863535 3.67484523020159
1.56260296561988 8.67835827708168 0.605314483734641
3.49762891189889 9.17035710620368 5.04358118856384
4.17566540447884 9.07838146002756 2.60907102706937
1.58832845859859 8.35913969665038 3.10385419189709
2.96588644172417 6.24664867835818 6.10218077264847
0.482941699950073 5.88348145149390 5.46511832428433
1.66611618903515 4.46964394635596 7.18193811662886
2.87094898197869 6.96404636901106 10.5776430086418
1.09157298957428 7.06599684160574 7.68993289485842
3.51553932559495 0.117580116547977 10.7134345533094
4.80337410424201 9.17758694737654 8.78590584121950
2.21943023743926 8.99415180060461 8.88529044460610
2.85110272965666 6.68134885135467 13.2461236405007
6.253099599215803E-002 6.75165199590630 13.0064786734071
6.04964664693019 0.497175189332000 1.30884559057243
8.21256717919488 1.92982527295468 3.03287476949398
6.35019673963263 3.00963419432578 0.232473306474502
8.28326112791089 4.55622891099922 4.84290294631605
0.302614469849328 3.68499343131856 2.70577497639656
7.68404324521507 4.50872885883900 2.08891512145153
6.91136767028954 1.89404329624729 5.22278951403839
4.59910165815940 1.51914733989482 6.12515288801750
6.82282756533894 0.585132050259972 7.48769016841142
8.66420922192043 2.37588629882100 10.9233253862746
6.35051594135918 3.24672157631623 7.37471706183713
8.48899877744066 4.84395049207552 11.8169817585675
0.212598725345303 4.66959850990096 9.16703252386549
7.39474081274386 4.26466553296027 9.49469097381228
7.52022265762118 0.896254992273572 12.7519187687804
4.92853352204001 1.15127765707544 12.7635405150198
5.50100338512239 5.47566063117678 0.952601117146508
8.75173544349561 7.04928065340118 3.56624009361342
5.62304697986862 8.07386110650684 0.540798747212568
8.44695829819019 9.53965384195769 4.52679718664236
9.25155884248065 8.91174042661661 1.81656279339226
6.75822054302644 8.31023115725579 2.97317486145748
7.88898128851396 7.03079151881167 5.78909587961091
5.62488658546136 5.83802334357690 5.13694669481492
6.61631624215706 5.81157005749192 7.68973761963928
8.44187503042328 7.41126253775461 10.9541804449475
5.75228067732527 8.08790706069112 6.58495227450713
9.51447487034482 9.72333422337967 11.3564870329898
9.50008644736989 8.82072592495479 9.06207265225882
7.12750390974538 9.61833926482436 10.0404290144059
7.57631435771100 6.63528178911133 13.4180283398192
5.25591923724101 6.65786468733632 12.2124682256030
7.34333650703533 8.28312007920925 7.92646540185276
5.02234652791267 8.32841571595407 5.93863720232579
8.49024489026378 2.92589669013975 0.729397849380890
9.08721945982687 4.18406229245650 5.12871173046445
2.95654462690701 1.25226635878356 8.51849265672967
2.97686381010002 7.82645280362182 10.1774172534134
2.47545420530088 0.890722295416831 2.13752824290130
3.01847463550251 1.51811070713365 0.411740543931522
6.12415938150787 3.41062132655062 11.5159352816401
8.87121039270053 4.70843942624541 9.03286854745402
==================================================
Total energy (eV)
--------------------------------------------------
-775.222480567445
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.668706197956084 0.193913452935832 -2.64985127207323
1.29401758513657 1.49142450081908 -0.745216264794123
2.10045217877880 0.707605021872675 0.602099839793670
-0.865648549481846 -0.656417992680149 -0.709664933616039
-1.47218605024773 0.454942366923472 3.06499797146749
-0.210883905190484 2.18841468376421 0.165621017925796
0.485230906714776 -1.34472631810145 -2.09296323358144
-0.112886228564149 -1.40847131928386 -0.133859001938792
-2.729405043995984E-002 -9.853835449841031E-003 2.10129369898327
-4.34053256977307 0.635385904152185 -0.455108157641673
-1.12227486565486 -0.919824672301400 1.31198830626396
-2.24695396390801 1.52464494193272 -1.55756459913361
-0.674914084631616 0.361240942119868 -0.787665427753870
0.124611950617013 0.606668829657840 -1.36372038516922
2.85714613855565 -2.67940675507760 2.00616719300937
-1.49004738545829 0.333242364910565 0.222380452097354
-1.70403329641175 1.24222291474993 -3.01328149259196
0.151990998312665 -0.138877049836063 0.506430621674129
1.36991499361577 1.28727186521217 -0.362606875571621
-1.87011286741729 0.303540254253244 0.954581650132137
0.775330096687107 0.468853075607523 1.44039280843764
0.585084812075534 -0.523262437692403 2.13628753472428
1.93675876139989 -2.84651222208181 2.21824551037118
-2.40813894867892 0.659958048434773 -1.52490267350269
1.16120433871144 -1.71143010736437 -0.827925964338510
0.532296710096283 -0.959372296078532 -1.92606110332757
-2.08598052157617 2.31825746456947 -0.220938609130521
-1.00588313043080 -0.574748441041429 1.73135005237337
1.85284971465116 0.359406523661514 2.35393691147821
-1.08512558668078 -0.538249965612829 -1.15731894023273
-2.65425758902620 0.650870954075540 -1.65715980059467
-0.875086452313797 -1.65906840342840 0.888646084769111
3.14828482104392 -0.851181648964225 -2.26047745032178
0.522462389904029 -1.71806579986274 0.769155890127627
-0.711971738910066 -6.090708380501730E-002 0.121051383689483
-0.467848650940568 1.09974082504397 -0.209174278417710
-0.190058963721758 0.309992889765487 -7.073792217491806E-002
-0.922316903123091 0.379310651139979 0.216272312921967
2.43267963009723 -0.150971697073614 -0.628777262456666
0.442933830868418 0.407144013781335 0.431981508242479
-0.731860944203177 1.59312909791299 -1.72935164794558
0.230471350227246 4.326344596439208E-002 0.410100709731921
0.327538449391995 -1.10783917582174 -0.985419839854693
-3.620585885231883E-002 -6.893956370623895E-002 1.70527351684580
0.202084844198436 0.898115557140895 -1.20242778376186
-0.412356141833206 -0.101980448956266 -0.459108641733562
0.966202094132031 -0.532563380567133 0.827681333622426
-1.50206910554914 -0.722943790338660 -0.221088728572529
-0.766718952093258 0.411735506217212 -0.283578987978608
0.511322367644386 -2.25312723838780 1.48399452951052
-0.353352304866732 -1.64299363042703 -1.74498516863737
-0.445505214975588 0.851133601816272 0.294390829411272
1.26113468954468 -0.362889880435948 -0.974037999677238
3.04687642324604 -0.461161607094107 2.35797979887586
3.76807190214175 0.471333228088098 -1.78465621063343
-0.358739854421454 0.467912285333207 -0.437883056393028
0.654466744148655 -2.48038699377376 0.988131868272045
0.744220219142425 -0.781282286018102 1.02257610264250
-1.41958590988283 2.66179513345875 1.37892982147567
-0.160917723726446 -1.48039439494112 0.558923794921911
3.35476877258919 -0.471380733654869 -0.843402279858924
-1.57139257126223 -0.882858855707285 -0.593568728921140
5.765653261054638E-002 6.290540747329644E-002 -0.543186386755066
3.58369243121075 0.644781850889661 1.19571145981505
0.379850426832186 -0.755318557112524 1.38352450365924
0.715461177731562 0.959190998852283 -1.85602439818986
-0.354279866935385 -0.794870372891646 0.780870248172211
-1.53642372104723 2.37189066734613 -0.689259554996996
0.934263232646514 0.732258348890808 -0.397374871120375
-0.924968614273830 -1.13425435568214 -0.101487028726091
-2.397688289296425E-003 -0.655561760298413 -0.951737050644300
-1.52149337647183 -1.09827478634390 9.879237859005500E-002
-0.848883505556009 1.49349955973926 -0.404737847122918
6.421272302570760E-002 0.181303149834378 0.138230208311215
-1.21887721501355 -1.33769627232052 -0.805727584905274
0.213524641041522 5.111279021243253E-002 0.123898742083928
-6.82364619668643 1.75231306425911 2.18835188257122
0.574413957261525 5.142498477574513E-002 0.255226072164165
1.18982767464245 0.189199602155177 0.489286622356945
0.838849045169047 -0.316359941517684 1.27203944170953
0.126648177148559 -0.844237600189575 5.500392162112592E-002
1.31336661240518 -0.930179107556851 -0.730766960344861
-0.717881610666725 1.17553118900964 0.905643420028759
-0.204248138555164 0.432002684866071 -1.91116971536506
0.314274466100518 1.55039579105020 9.145643905976193E-002
0.304430161103899 0.703167810372053 -0.448481466296690
-0.302505190979774 0.279109607262059 1.74790201597780
1.56935893755253 0.260503153172354 0.382564890574685
-0.399056963108642 2.63304679323095 -2.30128221796764
-1.08813073909898 6.928429187884191E-002 -0.697937661149323
-2.17110472682874 0.344377218316813 -1.50884392412043
-0.239520893632311 1.97259223904699 1.37870012105156
0.771668338258419 -0.503147986089020 -2.08048593442007
1.11829646743782 -0.364119219537189 1.14417694543632
-1.41272028173741 0.203216440207452 0.793153906656674
-1.31558461144459 -0.441278708003428 -0.646459357284562
0.162818719459832 -0.729367268606535 0.885071839756754
0.432733828678797 0.218643642046761 0.903879408888728
0.945295130491509 -0.964076883278295 -0.846650893384100
2.02481519705672 -2.17059884315128 0.841626933935706
0.797388784610419 0.618514258598198 -0.436949894747966
-0.175383591136388 0.671214648299420 -0.184470813380595
-3.66472771033449 0.688451488363288 1.18934095463358
-0.719348009077019 -0.283287629327124 0.839989144997852
2.47343586634676 0.235417172011670 -0.153178742670492
3.56731986758000 -0.514620427917092 -5.085802317013294E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-17.8492901488016 -6.78236455920580 22.5753161198566
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.85996426174759 4.62464054288268 -1.55783226704402
**************************************************
Configuration num. 280
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.119381793465829
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.91849071153449 4.709122423845787E-002 -0.204188736906215
-2.083769767402818E-012 9.92414618778326 0.101011928148076
-9.304021464293233E-014 1.110480528350221E-013 13.7395052884763
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.78273853324917 2.09933803019808 13.4263824026975
3.36262452291377 1.02100886543092 5.16309226882220
1.52513070017118 4.35991827579189 1.69682098279065
3.96675069220100 3.24707188059492 3.37498263463565
0.689416545428495 1.28400819995209 6.61504555034047
3.93008755230518 1.40016390209378 11.6383879720257
1.17183525627912 3.62034936149736 8.43935249793944
3.72758110134074 3.79139340092303 10.2573568783494
1.48292852033464 7.01186637213183 0.238262552677456
3.97588147335370 5.75521683943245 4.96239936611677
0.973050857607087 9.22400516779938 2.08458921014936
3.17769574844605 8.32185096872166 3.70310383077187
1.47424747880779 5.99291428697150 6.68935298091315
3.65785182116842 6.35646847655828 11.8217328679613
0.777997339419852 8.58951637485252 8.25044752950658
3.47247079406656 0.100486804029595 9.10897316508334
6.28780117284612 1.33046353678243 -7.390384229129088E-002
8.22571491780865 1.23670031751509 4.41058705208504
6.23278097873238 4.13459247296775 1.50754005437134
8.73069724409452 3.25426452743749 2.22820699815225
6.14241849285521 1.81985833571982 6.64476638634395
9.02398109512070 1.17361076331142 12.0553666226642
6.17227301754835 4.49829855715998 8.46575138703425
7.73267759982403 3.73124335994250 11.0681198021887
5.99386193121153 6.63718601471461 13.6588638918613
8.83281210987192 6.12230123152175 4.86679213991659
5.65347137024002 8.93631583635607 1.97786387312899
8.39459595544482 8.47718302924618 3.21577682060132
6.48175552595375 6.66652450031542 6.30300808834370
8.69362366940156 6.48480203843307 12.1860711638722
6.39785566016472 9.32084593999123 8.55074900016898
8.55385514557543 8.94682147613926 10.3704641732089
1.36078040817782 0.844370628893993 2.20188725251830
3.48811295717508 1.72051366867606 3.70095109862588
1.49399860503220 3.62778688641870 0.221200709522380
3.95275435842650 4.20800701759855 4.71667011997603
5.37844957683857 3.30065323750111 2.58307260700068
2.87191767229152 3.89877335664636 2.45438855201531
1.90574374272787 1.48764988173724 5.75905220457872
9.47802394528578 1.93157415432298 5.27765901372941
0.378150366473792 9.64076837916918 6.98494655114085
4.58519931384814 2.45767788447401 10.6087812354981
0.602923340403961 2.16600238269466 7.91343397077534
3.57371724808551 4.73036281629644 11.5500635370731
4.67746906407388 4.59415927683823 9.18794274993498
2.30645089876437 3.38051576297303 9.53635353318050
2.51825818956644 2.05260503436806 12.0682552830099
0.241645322616583 1.52537819992069 13.2845738043149
1.44364882664459 5.98918881741637 1.51561075928324
3.62044278352976 6.76344129902088 3.78004188294308
1.47381661606130 8.60038954739860 0.546868172257405
3.38126290333169 9.21339640644287 5.08134428698742
4.11587590402139 8.97715551985549 2.43086177143210
1.68592212513798 8.22681684497572 3.25273655381625
3.09582350743794 6.29326707673494 6.18909426599396
0.455356964829446 6.01178925432262 5.47181113726393
1.69491806787565 4.36273159330619 7.03725433738306
2.79179900342588 7.01468381912369 10.6482536518385
0.925604696430069 7.11816599882351 7.63246462428866
3.46812508276556 9.791832309257112E-002 10.7401228281434
4.85916151176828 9.19654602028835 8.97902164049815
2.24613339120360 9.11420850881751 8.73425041168174
2.83305668254551 6.62385876199090 13.1848597944973
0.214552747963146 6.69130231885059 12.9983584327511
6.31162425388504 0.426956763268816 1.27657456754244
8.14029486067730 1.91560589605836 2.98421088680803
6.40008974942554 2.90431102759729 0.348270249284042
8.42706896761249 4.53651854290529 4.82324081994487
0.318462652556658 3.75997653574400 2.55824367532761
7.66896147596833 4.47857220354521 2.19863373769604
6.86001861637789 1.67039444971397 5.16871834446207
4.55224763787952 1.38792535050253 6.11309369138711
6.85656077019874 0.610266130247295 7.38969434254235
8.56116659400255 2.33035785397379 10.8668870409570
6.28027042777161 3.13651373119830 7.55063681650355
8.45685274129858 4.89317761185523 11.9109652708485
4.412605654837568E-002 4.68019145886771 9.16841622955904
7.48006181975715 4.28763566443470 9.52477624017895
7.62850468495606 0.947396003007963 12.7597359556846
4.98649757730073 1.07099737392216 12.7692750183190
5.58252588505115 5.47408994854756 1.02425811810829
8.81374154983124 6.98814157147914 3.44984806646740
5.57089033587220 7.93153254276739 0.710398129742559
8.59722591796451 9.58765275248373 4.35318427801657
9.20914153524233 9.10896175055493 1.89766961797828
6.81648949706978 8.34243426298949 2.92542671843606
7.91150667018375 7.10397703469032 5.81977482381340
5.63882880838152 5.88570428362652 5.15954485959621
6.43672644617582 5.86974603639591 7.68160803904976
8.30471751124923 7.48206042816895 10.9094638786823
5.79103997558065 8.04541802336674 6.55120234295091
9.57718946089001 9.74852225265832 11.5505096546785
9.56145952982367 8.86190632174356 9.14110276096630
7.11988434303396 9.72481574847628 10.1339357231886
7.58562351893472 6.63179617399959 13.4564743174484
5.25194535172850 6.62608612216333 12.1739611891762
7.16804186827468 7.98987394535071 8.48752084205018
5.15499904510603 8.44196152207547 6.00631326984743
8.98240574560603 2.59951146017820 0.862212326885255
8.77225313484788 3.45647925644229 4.99022601418134
3.68610173849513 1.43849865098794 8.53994185927150
3.07734290953622 7.71338785628784 10.0366260731973
2.66103052107616 1.31375358338175 2.83737365168545
2.32084793580111 1.47800848153773 0.777705781683445
6.36949819443133 3.61560127396806 11.5184133259732
9.24798862958361 4.40014712346311 8.89313415006005
==================================================
Total energy (eV)
--------------------------------------------------
-772.881093478962
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-4.06275449830218 1.65491617450609 2.15642298942259
-1.70590767134274 -3.22320228612178 1.80457779200095
-0.428970792568122 -5.864555756410567E-002 -1.69638017036735
1.35918412478661 3.41798045553859 -0.636780706557326
-5.62158220593197 -1.20486261634648 -0.224931879486587
-0.292717546104653 -1.35167346337700 -1.09164309049965
-1.01790730515046 1.63062842951782 -0.144206753775932
0.129827898415017 0.839220681759126 -0.750272712131054
-0.166128778810113 -0.647675574974533 -1.00212693315214
2.38172458937365 1.50667822314801 0.913435690890296
-0.790165133775741 -3.151652384643473E-002 -1.23798509753796
2.11760707933627 -9.737110494817344E-002 -1.31482074347298
2.90134915806110 -2.15580010207090 -1.76500709138115
4.754623530787078E-002 -1.15333230852083 1.33329874734836
-0.357268795163605 2.00090391170949 -1.27126761722959
1.21588450950847 -1.739196130326130E-003 0.987607466023025
2.57109753322935 0.398014551642772 0.231031642412714
1.15793934117894 -0.317068861625224 1.21170890097244
1.27360816245635 -2.75482823119902 -0.946829282764086
0.906405819658821 -1.89122512072850 -3.47641907628919
-0.747435009735072 -0.555255548449796 -2.16991485592345
-0.700104408596172 1.93810580535744 -0.836693163404394
0.688021006219813 -0.803491665705876 2.30816223913449
-0.292845328170403 -0.204790241350386 -1.10032960203173
2.198968080241892E-002 0.154771191295714 -0.324129259881067
0.262993456841044 -1.17477784491861 -1.56830205199513
1.59050248857031 0.142047623204246 -2.56216914220021
1.203525420302514E-002 1.63525150248605 -2.57679326729045
-1.41890449227469 -1.49944241093901 -0.708815887120860
-1.87762266844425 -0.231132350972606 0.908886450836509
2.53812802666430 -0.766673247426422 1.80021284279450
0.703808020277723 2.16046329784482 2.27738594278110
2.20664084833638 0.215710630645573 2.25029355603365
-0.373873278099500 -0.789544644652662 -1.47520630070673
0.531784073227664 1.10166534361499 0.238169871169600
-0.733959260902639 -3.48914526989406 -0.837035719560392
-1.63742465728840 -0.624158048180186 1.87296227888053
-0.377390663098776 0.207249314777480 -0.601526722978068
6.49067380345334 0.143975169916088 -3.03152929575198
-0.964290733324889 -0.159732204978089 0.515133079788542
0.349120569027889 -0.718135239996816 0.985629394767090
4.390904079789171E-002 0.198891560509593 -0.297093628935100
5.493181380673438E-002 1.21356672945739 1.98123171193571
-0.227550291759577 -3.488461037307614E-002 3.322817112128192E-002
1.15384525681657 5.448551964919687E-002 -1.01528891670706
1.08000940882741 6.554738008958647E-002 0.378308349186338
1.43689273134183 0.161844673116264 -2.11142904157476
1.24863006397638 0.677813799967475 0.104418247673240
-0.109946527671897 -0.479344785591654 0.284803722019057
0.292010613300027 0.376221882996174 -0.658894502551940
-0.409521099523742 0.515255440467292 2.36193911574945
0.278716518083671 2.12184110606553 -0.243548308174494
-1.09042527574282 0.277560386662988 2.52722775675919
-2.47326890173576 1.15926557872578 -1.06596126732862
-2.01629183993754 8.555137485695007E-002 1.39484343039057
1.02985039101124 0.482272260242592 -0.279770572057571
-0.635125271514940 0.887664665618068 1.61626046382793
0.249305311040257 0.634433413352777 -1.11215024795403
-6.352128751559569E-002 0.700163644783580 1.82912625821574
-0.113458686679129 0.533710840556951 0.689375530675467
-0.366088051131450 -0.194584543650350 -1.22168868948487
-0.383463924834418 -0.409852523928189 -0.218789043516929
0.431060892080508 0.171523247611757 0.133072573660653
0.497002175614123 0.171325643019890 -6.081544880649140E-002
-1.40315934423246 -0.604451079737529 0.531293562611273
0.503984061811247 1.25972924418221 -0.116738685948680
-0.363502850613034 1.28984677078548 0.318726782932231
-5.454150170856683E-002 -2.36470649986192 0.475873421905682
0.119145291902210 0.784199343945751 2.09190745829858
-0.498932529287448 7.899992395121525E-002 -0.279949774513759
-0.549193098243089 0.652352150518174 0.476387980383322
1.84962076218998 1.13072763392967 1.50509277833428
-0.609273731360215 -1.83386391910910 2.00935883914725
1.08861677660229 -0.100460355477205 1.16257365074027
-0.699227720769478 4.923883392880288E-002 -1.02579512825632
0.947213798295722 0.267799962847711 -0.516386651888961
18.5697055231226 5.66543474292721 0.223737384918109
-1.68907379528546 0.452268887815321 -1.40659856388042
-2.68940617424142 -0.190654159960850 1.90291990961539
-0.634612503606414 -0.550232340886852 0.373683722627063
-0.906377144723060 0.593163661453262 -1.36969366922058
0.940922006069471 -2.48415744919724 1.32008225266282
-0.574252554759012 1.24771067736559 -6.646267393101708E-002
-0.320966555216749 0.675509882071624 1.41708194542474
1.14856031570932 -0.890256514015306 0.792699754766801
-1.56049842734056 0.407044432947033 0.591143045532288
2.38641948572077 -1.08578724859762 -0.358637762749034
-0.680256892135033 0.197727193582044 0.264379359476377
0.218856193096957 -0.864344785864627 0.663993001777442
2.988106001343772E-002 -2.62150459408034 1.62521105150197
-0.228007708708477 2.32378980288375 2.23862008031398
-1.53301295631525 -2.17409712063078 -2.87186274340817
0.750092838019081 -0.468178269348688 -1.36746733899657
0.481143955089608 -0.325502755412891 -1.80974954001986
1.00534627535031 0.372833071236803 -1.13617831533478
-0.361616684864528 -5.193600009483056E-002 0.185105483825801
-0.591024160207214 1.02511169270376 -0.361483824008356
-1.89797335200331 1.02287606411838 -1.47791218120664
-0.861685821685461 0.694594770691359 0.820326218460178
-0.155274630282214 3.84094017727350 0.127070779655611
-0.593535021490182 -0.172429094058412 -0.291694983844411
-8.284546745754009E-003 -0.187067174403093 0.190179737318040
-2.33436409916883 -1.02850146444711 -0.538628069707511
1.92686270828044 -1.17903910754051 0.790965731582473
-0.254983339822246 -0.323630039391186 0.663178188329365
-17.7557785797136 -7.12022591859916 -1.27129961333260
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
13.2929304130895 -11.6530682112538 14.5687539861382
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
7.92224459549991 -8.43132058366480 -1.57184206500109
**************************************************
Configuration num. 281
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.119381793465829
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.91210481888426 5.690956372006029E-002 -0.197161309102953
-2.169603908061022E-012 9.94445943813856 0.123623177358567
-9.312024788813071E-014 1.045591966204403E-013 13.7469529555801
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.68986905358411 2.15079964927965 13.4450269608565
3.43457793522942 0.962362556702178 5.21003294579222
1.56626998035472 4.30109768661738 1.63368361783801
3.95155165295028 3.23303659136241 3.32822425243308
0.628813655176409 1.22465465653069 6.64979321446600
3.96848644952076 1.37468709104035 11.6734046896294
1.08361774429780 3.64160545313493 8.45667750942575
3.69825825303403 3.82701791412559 10.1859426787863
1.50328805338254 7.00116780965140 0.203177483208486
4.10941477476715 5.70388147461486 5.01820474039149
0.955594169041409 9.18924452335760 2.09396704244794
3.29805898449566 8.39191704904027 3.68604577070968
1.54010276782400 5.95112051076327 6.67795815345064
3.60384817515310 6.27554502258469 11.8427552417619
0.818027527179768 8.58389184421409 8.25683936018612
3.56792921453342 4.364361641560595E-002 9.28651709032127
6.32782115599553 1.30977268827493 -5.924365039642450E-002
8.18933960214686 1.23843150092371 4.40133276757231
6.19416358321078 4.00880623444285 1.52160273070959
8.79379547621119 3.26231552504503 2.20072358016133
6.08826056377346 1.73333363220911 6.60515733337160
8.93504941285786 1.17233449758414 11.9929728938279
6.13469108277391 4.43481249832976 8.51625964362418
7.66927468936673 3.78231371786594 11.1347532717235
5.97083870808597 6.66881176296076 13.6776202285436
8.89780010516219 6.12594778538040 4.76347573925915
5.65782675760003 9.05257886136236 1.91606222671003
8.43493182870943 8.48139933169695 3.19595138543678
6.57845760611539 6.71183761266736 6.34287529742907
8.68303431003221 6.46709613288217 12.2520097382592
6.45654234131352 9.35417077943557 8.61012076768125
8.54382448369337 8.95460131956382 10.4957526787441
1.28352122996111 0.810559893556253 2.20088202284030
3.63725369822984 1.55386510760887 3.61255384947510
1.53224926653184 3.68443910708972 0.153659166324365
4.03280948639649 4.12804624227312 4.69688572748390
5.33123369731720 3.22663680089372 2.56864253985853
2.84313856124677 3.98474421513787 2.42076114679643
2.03305802118148 1.52134551183913 5.78166107764949
9.39886378215883 1.98503190163913 5.34764276138709
0.270032241531844 9.60723419556106 7.03833126523967
4.61991295040534 2.50339017893683 10.6413072116060
0.680958174536879 2.09149432504947 7.97022248625313
3.62081941334193 4.70956709531445 11.5446555027388
4.71770155327927 4.60039662412677 9.15972139899713
2.30039153800006 3.41059863301792 9.48089168969480
2.57766044105073 1.98895143397168 12.0735209868334
0.186420419401269 1.54366614752772 13.2375949255780
1.49684049913091 5.90683086517754 1.53732677502938
3.64085006281488 6.75993325365334 3.89995727498190
1.47315309061179 8.50624478630516 0.693193609407908
3.40738967403726 9.34642038781903 4.97776250522107
4.10832461634381 9.07830145079311 2.52560898406214
1.65197730415303 8.25548276247455 3.27889784526322
3.10814706678590 6.28017889194725 6.35084463545487
0.580506033192822 6.08713118310113 5.39706025042389
1.72690869313654 4.34811067720677 7.07795567964580
2.65016913375782 7.01569805614510 10.6578574139590
0.777970472532791 7.04673260671499 7.71506749849123
3.49871802675999 0.121312112018271 10.8688460974279
4.95115378586368 9.19652966430103 8.96505031010696
2.23911199740632 9.17716532275456 8.67151283961810
2.86371792376404 6.64935423590527 13.2054038350398
0.305565472581533 6.72328212778046 12.9128156955935
6.24965310676817 0.517381298700656 1.38123635646834
8.18281260327039 1.99131687247979 3.02054750764237
6.34659653506732 2.93570234219210 0.264436547040433
8.46415628978920 4.54745341458477 4.86524992081015
0.286021342212627 3.86352225371458 2.54057563855250
7.58486571422664 4.41383666449469 2.22263252901891
6.81412036667196 1.57827615487611 5.15244908186088
4.56515717665478 1.38924705941116 6.30370893158578
6.82274084096408 0.524369733143326 7.42924289948470
8.47858439090467 2.40089666410340 10.9475665742434
6.29739681407762 3.13002126645625 7.47845826461508
8.51110812381701 4.94770890875614 11.8947391122130
6.188369712479830E-003 4.56052134396938 9.04790952667138
7.50492439866865 4.32467648223278 9.51754529550791
7.56711059311097 0.813188836826924 12.7805450121797
4.99845233552384 0.878376424823576 12.9120763468737
5.50345759983916 5.39229553610360 0.915897108536701
8.85752361208200 6.94591996051876 3.34222270448036
5.47300415358834 8.02495952097160 0.694576703011325
8.65374337099735 9.55822639360880 4.46851090540317
9.23644939054983 9.17656574545991 1.96379833174904
6.78697047791320 8.49868617825409 3.04385536667016
8.01252970536545 7.14453393590644 5.88954030270803
5.66434414012094 5.95148698106294 5.29168114919467
6.35823016413924 5.86916864083694 7.74679163851353
8.31905817579649 7.45240664612825 10.9891140133117
5.77065826907694 8.21984314558356 6.55067459392060
9.46430974132449 9.72596532751973 11.5070517263173
9.67244796025701 8.88581369439297 9.23437907786777
7.08584399291483 9.78150477187698 10.0840770487450
7.65310909392829 6.69911314362280 13.4971904569111
5.26833194292969 6.68377847770297 12.1749701486639
7.23956988212167 8.09093280214118 8.34935084990977
4.96300367673986 8.28122383488164 6.16870517301699
8.89764065223033 2.85517325897828 0.794411161698331
9.12260614283980 3.89297401394944 4.64072375750299
3.38362261785167 1.20001424047869 8.38974818704691
3.06825291486670 7.47223625825313 9.97005639413343
2.17706800466350 1.17450209269051 2.74725198566579
2.69608736186923 1.48072304676975 0.673219621521577
6.28892714907155 3.72032687490379 11.6345292451027
8.81722798373072 4.76735871449399 9.47965956002360
==================================================
Total energy (eV)
--------------------------------------------------
-775.528886778786
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.29757207994002 -1.65897735584293 0.497764344405236
-0.616415731834433 1.19785660002404 -0.287513886164627
-2.68195075666819 2.28631787729996 -0.523949942791462
-1.24884645384996 -1.04658574402661 0.720749037625753
-1.03453680445432 0.423209072783765 -3.14572080835509
2.71390045503557 1.05931954027264 1.70132439414609
0.534882658992652 -1.42332980929110 -2.19541191936439
0.320234590585056 -0.967629084408650 -4.643336216930966E-002
-0.407037182369023 -2.66991572472102 1.49558514702141
-1.73663485641774 1.70244080826182 2.15083710346514
0.401156368212997 -0.525579178954056 0.854165589647755
-3.11868945419918 -3.00417979346573 0.165141535786841
-0.181328970744022 0.179151686822886 0.894713247136056
0.937050131084755 2.06673648748080 -0.254978529296018
-1.66796470936661 0.529666346521556 -0.746294987508452
-1.18642282753819 -1.39205837561749 -4.21003696853860
0.323552982094843 0.873966855656613 1.08751069786105
2.73636122528043 -1.42180316831689 3.05801364870891
0.653316575527219 1.30817555013843 -2.51431583885997
-2.51882755771596 -0.855368376622181 -2.62770727761400
2.30118435210803 -7.043653880796108E-002 0.604424437650956
-0.125211403210993 1.12675576238634 0.755155976972145
3.07856222542027 0.162625990182574 -2.74780122450485
-0.832110914320992 0.621409009281303 -0.872121106991406
0.567733697616245 4.204500991946079E-002 0.207411945812150
1.50259536571098 0.769889004390742 1.49851990235754
0.334978786955045 -1.99254423176461 1.74272226610863
-1.69852768646431 2.38986783527685 0.780372850684165
-3.21100567395255 1.96735526986861 2.92714576691531
0.481780906710420 2.32046005789749 0.724241136608643
2.70408452650348 -1.98860478966408 8.419865863040556E-003
-0.372755525232562 -0.449545947819968 -4.57082566614736
2.39507950369542 1.61163457197747 1.76962069354444
-0.154457481330131 2.70957521796174 1.15272474739241
-0.171675637643880 0.231342854778944 -0.546305898612177
-0.550158459183427 -0.773272287536250 -0.239339905127969
-0.562580726835036 -0.539814274055879 0.904745488572021
2.97947239240724 -1.80527013335280 1.73029292387694
-9.909254046988995E-002 -0.786118181702793 0.290318840447018
0.270096483368091 -1.56147144879757 0.527913821577492
0.808440472921498 5.120333731190815E-002 0.105091195246730
-0.571181368059447 -0.441172999125513 0.161545585983339
-5.533116761369494E-002 1.28497616180460 1.48146945171779
-0.422871684824277 -0.884158788313767 -0.284661800868914
-1.57954494358690 -0.183724065452300 0.922141655327230
1.88697681649389 0.177162027854650 1.37292668597785
-2.01054419424886 1.44252523427413 1.07298369375901
0.611691444539562 0.259749855419135 -0.345753106899584
-0.473744261635385 1.99136995571001 -1.94902549232934
0.240385266308941 1.55411385298594 -0.877371810427960
-0.155919657186943 1.52071265769320 0.399746421458564
0.427263052335442 -1.12945791560952 1.24908894110528
2.01524119112592 0.558240644524433 -1.18382058262695
1.26549228005527 1.13801329354287 1.309085939159818E-002
1.55574565327244 -0.561849960106178 -1.58927878972987
-0.837489714972996 -8.470922878727584E-002 -0.982023841326562
-1.07951878248994 0.627316508972303 1.01913817661067
0.451282164026507 -1.83308201387158 2.81734109066441
1.65514544493099 -0.649868629014724 -0.210554344291840
-0.291959391320507 -2.46743471842906 -0.610852259656154
-3.96758132091370 -3.574070873761366E-002 0.831883201232317
2.67465523111263 2.844298258869081E-002 1.55651402480153
0.749216199275286 -5.636562523233587E-002 8.685928460525234E-002
-1.11593430672150 -0.321343737811290 -0.237248606087575
0.109315489557822 1.33136513826078 -0.986505211113957
0.674718579163584 0.869086737864796 -1.22277460827433
0.183415512804237 -0.524433198707710 -0.156542082722689
-1.41280251040633 1.81239749686766 -2.896496297585091E-003
1.88546708860157 0.632439144319504 1.70494728050861
0.734682299998157 -0.209624781856189 -7.682030189395149E-002
-0.895915433354192 0.580476702647565 -1.885069266498384E-002
-1.48051897373766 -0.125324629647707 -0.697583514569415
-0.115783888299146 1.93111044071656 -0.518343926240980
1.04460350270224 -0.984898386262233 0.925933570092651
-0.678702624315053 0.127074754018097 -5.502044544607422E-002
0.158096649609309 -2.32677286383617 -1.05700412694918
-4.03873407612346 1.75327916411261 2.63708373696472
-0.633133841467552 0.152893235431270 1.19544627700598
-0.134008436785729 0.177659823879616 0.731325781009298
-2.20878344658457 0.762200167872235 -2.10305681662705
0.609544405996311 -1.752981177102530E-002 -0.548281993475706
2.192309039427238E-002 -1.05143967613297 0.880462596008981
0.559108539001548 -0.542980161598587 -0.713054309979941
-0.713618796298153 0.738805345299745 -0.872091819373920
8.666665000270629E-002 -0.711565461321238 -0.537657385309269
-1.11451940462438 0.124485601823913 -1.28949421374326
2.68411444621689 -2.19362629438165 -2.08443869805270
0.233568693990940 -0.819806678353547 -1.03014215546112
0.728791703550287 -0.495987059669884 -0.280872857917107
-0.473505282660489 -1.29467131931910 0.765936510298459
5.06709056653532 -1.56852051433211 1.80319814455735
0.505260808399235 1.70447631436270 1.43320239688827
-1.69771948130716 -0.391660581124602 1.04323087319310
2.87202365645337 -0.963021830824143 1.34099531216346
-1.75168834632740 0.288913899426261 0.321537783721399
-1.53136707694496 -0.614965123401237 -6.722635554440688E-002
-0.278242712168774 0.457248174776290 0.226600591684936
-4.61846067510958 0.381222053004661 -1.93949232812005
-0.415826668681326 -0.336449832778510 9.351480414251251E-002
0.995417031480242 -0.858326373513253 0.470935843328239
0.463309879356253 0.446854440168293 0.824342262726258
1.11237406809553 1.23665206322347 -2.21611909207209
-2.43411585764564 -1.46633496292274 -1.63427018506660
-0.961105566601802 0.487187916440424 -0.846639221249249
0.375908145593010 -0.126331211287932 0.172261806809678
2.38538829883457 -1.02621965705421 -3.15002455466824
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-18.8412206708373 -27.7596715378174 8.178647363543513E-002
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
21.0692511647484 2.51981000348869 -5.35011076506870
**************************************************
Configuration num. 282
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.121831643749331
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90497550159260 7.703701731690987E-002 -0.193694459107536
-2.182340872062035E-012 9.96757593560725 0.144782475226476
-9.447267844599954E-014 1.247052565398887E-013 13.7546198613855
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.65774909240143 2.13001855012801 13.4085505960026
3.48369192844825 0.968434405921874 5.24112666076230
1.51661879380388 4.41196452192853 1.63600151969708
3.94810133684524 3.21097352559486 3.41904829743054
0.539899432720369 1.22007266643328 6.57369206704671
3.97358344908847 1.39043920574727 11.7602223672447
1.00299555652647 3.60693116150500 8.45955626350613
3.79320984922769 3.80736225844746 10.1625745667276
1.45804852221952 6.98081472703617 0.179151048965306
4.13028867235305 5.81356858462987 5.04556830605054
0.923831627448386 9.17057760760838 2.12751513161432
3.33484636512557 8.37035400211481 3.70654011878056
1.55706303499076 5.89460914086010 6.66898895074591
3.65693109708829 6.30449128520455 11.8476481549656
0.854664451711012 8.57175715748141 8.22702764395623
3.55058077657546 9.98593508921153 9.39630078628323
6.42181359660082 1.29569204852988 2.503187057610064E-003
8.24746437467327 1.21987117258082 4.47603721386658
6.16104575358110 3.91335427517665 1.37209582877358
8.76911151430009 3.18010344208071 2.12621046458902
6.06237884475568 1.76734040198648 6.59429042134107
8.91972467596444 1.24777388511816 12.0461252060349
6.22422908938749 4.46043765724553 8.45791773991658
7.52304439713170 3.87261867115418 11.1675802413619
5.97209476108171 6.70739385450173 13.6657667469985
8.92072189639496 6.15807168482560 4.82608472859445
5.62745821506496 8.95866438553649 1.93379261982504
8.32699364518978 8.54852027255354 3.22623356462607
6.52101861986266 6.87993844987957 6.44769108427061
8.67522526872691 6.54176882066766 12.2996509949815
6.61394595509798 9.39090417607589 8.57833699357192
8.61908359475284 8.91426617696372 10.4471493817602
1.33890483983261 0.842020350260444 2.22893745314784
3.66051299604745 1.64496813298552 3.76905425007552
1.61753470907285 3.76827123595428 0.120324275804596
4.01757784338503 4.14624745015845 4.71420998873411
5.35409736826497 3.11227997935245 2.58625938200689
2.86535066539288 4.10478116455166 2.47922796534276
2.01013750142650 1.38838991964689 5.79796035347156
9.29903392492961 1.78126161856319 5.47857024619391
0.350334488545238 9.55992324265218 7.10964529292816
4.50805829456153 2.41926568530773 10.6509225951858
0.733966579635135 2.10134165652426 7.94173477460405
3.64172920455430 4.73283086630745 11.5119770784907
4.74472497454526 4.65358935534992 9.09960946874596
2.38347896860331 3.55066468411343 9.46579734714504
2.51539348871319 2.13417275710385 12.0755701486162
0.233033788840887 1.41996853613526 13.3123927371226
1.34187351858037 5.97835720334210 1.44129804119769
3.80810793906334 6.82015796757659 3.84001381437100
1.43556249254924 8.50507870861655 0.730663109660125
3.36090467236037 9.21616463065037 5.13158239100390
4.12872527424205 9.15415788993509 2.48037202198177
1.76772157538618 8.33341724200684 3.21973491515705
3.13525404956903 6.22652502770437 6.23414570842906
0.641976349941717 6.01905016862890 5.31509417731512
1.65484296917815 4.39312864737630 7.12490263290542
2.72821800400696 7.03030386884382 10.7934740732395
0.820033103932567 6.98692038013367 7.71663952686430
3.53960353266824 9.89559617183596 11.0544174009917
4.87457896792338 9.20622965165577 8.88103020744926
2.34198959696297 9.07440677729677 8.79784020096516
2.90381932901607 6.58378060067512 13.3070676859795
0.322723148530779 6.88482699742505 12.8241041938040
6.15559071925057 0.534276700174501 1.34579957832408
8.22335816237639 1.99766496874988 3.07373695191463
6.41748272531625 2.88775628746808 0.179233516297889
8.36906011248015 4.54772610021196 4.89839553968707
0.271737523224372 3.86483260490550 2.66043940316352
7.58159477599854 4.26837252298400 2.08881504063046
6.85490050749182 1.61015641899868 5.12398873825146
4.49388657637065 1.51081567039100 6.39663654319039
6.76391341899515 0.636906899495447 7.42579193028833
8.39087389213194 2.44050432099080 11.1190493776763
6.27923286431602 3.15723441399918 7.46000921281265
8.56966791531945 4.93978871588207 11.9138304874394
9.86324886236586 4.69375569926992 8.84934538726470
7.44256049909535 4.28989665835598 9.52217788275352
7.57581965974975 0.700071188215045 12.9008330955161
5.00357922758658 0.950477235727233 12.7845204817562
5.58979249064378 5.32109326994020 0.752133727221392
8.81844836563285 6.94312259138924 3.35796578901680
5.48332253807942 8.05575293595727 0.614451707784915
8.61895436428688 9.62724045954992 4.43653450549815
9.22619287453966 9.20195113760980 1.94701580271044
6.64804417117416 8.54131343951359 3.06296071750702
8.08974025995155 7.03723082403228 5.88853947640646
5.69644685263614 6.00256543567026 5.31070150294920
6.41867152534369 5.88329295747949 7.77441217151187
8.26976116525629 7.43889825236720 11.0061293523652
5.81384293193184 8.36974825363447 6.60930534468026
9.46057626759914 9.76818548369097 11.6459440077877
9.69447727045209 8.77930849763140 9.24733032744205
7.29849819759362 9.72722171018706 9.98119440544294
7.61408994206738 6.76480518100898 13.6166107761737
5.18255793799848 6.73677330033459 12.2114803583542
7.25321025618487 8.12888222667122 8.44911157198702
4.52579189682358 8.61553619461222 6.77186651597476
8.72837618277688 2.63325615574019 0.789464459622099
9.13430185861981 3.92270118778821 4.75100592345448
3.64953864575456 1.30342988975174 9.03237527920938
3.03024654541325 7.66327725767479 10.0900881584736
2.22033314818460 1.01602133341552 2.29939271401893
2.47657329999318 1.40822194202852 0.594178959576781
6.14432144660544 3.79132927335883 11.5598928231436
7.96021176843377 4.24924243773266 7.80646746851699
==================================================
Total energy (eV)
--------------------------------------------------
-770.839559342352
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.805686087691654 1.77393567349965 1.66467572626372
-2.65692763346263 -1.36542271529054 9.908065252183079E-002
-0.329145267096804 -1.35247292606326 0.701007178020054
-0.316115658669593 1.82002933686212 -2.32947227165182
4.61617082055695 -1.92704789891950 2.33563191162035
-3.91638919104251 -1.94769568688341 -3.25457750577219
3.29685124044954 1.08580678550059 7.053740668576183E-002
-0.727788536566217 1.01189632586809 0.368997584591520
1.84280537996536 0.354239361481062 -4.348836668024287E-002
-0.165361250492643 -2.26047781702324 -0.353075928915024
1.77346257967825 1.67397590244674 -0.780933463831636
-1.33019188205734 5.858178205904632E-003 -0.885377009703818
-0.320367338236282 1.83803603433738 -0.180622985658886
-0.785257195660970 4.138561892267455E-002 2.37673788478496
0.612635850095669 -1.72750522610221 1.91059784928946
9.029057794669834E-002 -3.99604586722008 2.22746302978934
-3.60600818593184 -0.578911350486700 -1.75903518868423
-1.39359643198348 -0.420096137116214 -1.90008357812043
-8.726722122042574E-002 1.65104636432225 1.95813631994772
0.419930220061659 0.270245371192566 -0.747115284434491
1.67175400683239 0.904563688692360 -1.68443811736075
-0.202943736065501 -2.40563660821972 1.98670998979890
-1.71094861471142 -0.131588869918192 0.713057300714256
3.15948560021910 0.363171578174266 -1.23741251100872
-0.223595464376568 -1.20788068835941 -0.482493751598350
1.41072687884229 -1.66182120794509 -1.01988214403482
-0.260971895752431 2.58316875556171 -1.84309873269166
5.832253197168000E-002 -0.432147982432856 -0.890019744381893
-0.354210592856286 -0.726044991109846 -0.606551678378013
-1.849397170187797E-002 -0.130287500290521 0.751459677297739
-4.27831591062331 -1.39007104757714 0.111527740111437
2.40296790779963 0.341399985749223 0.970668856248366
-5.55462860930921 -2.54441307911479 -0.166673198711736
-1.370507046865091E-002 0.177164388668407 0.443564731936813
-0.861101278564749 -1.38330047937122 0.572160959483351
0.158225222411146 1.70678738341534 1.19207393707560
-0.603377411040672 1.04099133723724 -0.924307512483467
0.940791687044711 -1.57663522987197 0.555069639968739
-0.602193693121312 -0.370591852393886 0.100834589289458
0.271882572215226 2.07322287208781 0.190159125656004
-0.323467508050167 2.64772479180175 -1.90405631087567
1.35253744625655 1.18770442980075 -0.972106918992656
-1.00260123103706 -0.970129740119200 -0.209476812312119
0.371425419635125 -0.987382373331669 -0.500705958649394
5.677473836600476E-002 -1.07439221862264 0.553759843434105
-1.52002855738563 -0.493758569525551 -0.732525647724477
1.13835039412138 -0.670265497285040 -1.01454448641513
-1.12208715950093 0.784415987738667 -0.730316494938693
-0.849542498632375 0.578789827128639 0.482732259605518
-0.166384694727889 0.914404166616544 -0.963199251457691
-6.591530679621382E-002 0.629908705254386 -0.138651713821732
1.28771702347939 1.81328124572565 0.500246621568761
-0.596103751104941 -0.574257966496620 1.56462639654010
0.263776916800854 -0.192729413431746 1.31785294470252
-0.698528123756105 0.443359187162919 0.898173778884504
-0.681206793173843 0.144094673715237 -7.188145496774283E-002
-0.318135100783660 -1.50734854637873 0.456205315566309
0.156328165400468 1.43558819789773 -2.14399805097434
1.70896518236956 0.655536955314994 -0.347206016098640
0.267246395236807 1.74600881682457 0.442504995748208
2.71455939961150 -0.133532425949979 -0.797924745367075
-1.02105352258923 -0.564538075957691 -0.758617279609251
6.661362311750235E-002 -4.132985855061586E-002 -0.609580311605692
-2.16862215354674 -0.937177064697544 -0.483626922306096
-0.505197032427296 -1.84332321702601 1.56737042231245
0.965984470046942 -0.414849593196828 0.342080023591467
-1.532487833546197E-002 -6.770167173141202E-002 -0.984810133530723
1.10910159217326 0.933489283946555 -0.133710705219595
0.563245480554927 -0.126915512893814 -0.773437271486706
-0.545266902257378 0.972839979583365 -0.249198883876614
-2.81254699728054 0.630416706946581 1.78585648905459
-0.440630495179059 -0.499941067244682 -0.654246800888444
1.20283633171997 -0.108860353939941 0.846179527767947
-0.331471637149714 0.965232047757293 -5.744625372743498E-002
0.162312361651597 0.192002940036276 -0.710625462947523
-1.15978160109846 -0.308291098450222 -0.271436791726577
-2.15557846277040 -0.340428534897915 -2.952107172708482E-002
-1.08073745330585 -0.384172644443692 0.530292270396853
2.24002840583036 0.309153786315151 -1.00665157897783
3.21579563758884 3.297477758956154E-002 3.50434996250769
-0.202303821690453 5.285417553807210E-002 -3.581435082213278E-002
-0.747095186307369 1.43477247745973 0.914094561500468
0.135324304291590 0.188342648958927 0.707335317649275
-0.399515589914543 -1.12807857136583 -0.257175584824092
-1.87100054654440 -1.06799424714162 1.36927842573826
2.41584390935489 -0.899661148646377 0.888060184866637
-1.91576890891148 0.325130246488626 1.29521892248874
1.09502599768520 0.548978677999596 0.871618907332883
1.05308897215688 1.54066604708819 -1.36146537672461
-0.604996147039673 -0.255591589791873 0.301086536444056
-3.88341370255378 0.331905148207965 0.254146992039773
-1.35450972975424 6.996090690243952E-002 -2.13888578083799
-0.139704853941270 -0.202836951830101 -0.114228976594044
0.479538451171661 1.12519832117545 1.66309721878355
0.869767779994134 -3.019986151396301E-002 -1.81885640010662
1.44143066521127 -0.117961186919133 7.137837742502112E-002
0.518189775640458 -0.958000257524798 -0.684996931287312
4.85756844019623 -1.46373487628167 -0.752526893483968
0.550366209114388 -0.265071365267131 -0.296540806278514
-0.711673851436373 0.733470330822736 0.298989324809950
-0.339746323264982 3.92174104342464 -1.76159391828936
-0.453291380625162 -0.706077942777158 0.754443075045086
4.37974866224407 0.741019195884878 0.487448578926619
0.510728147521305 -6.444889339903354E-002 2.269487659296784E-002
-0.293798087428457 6.959683278844975E-002 0.511804220137327
2.11706284515161 8.672117144054491E-002 1.06996977936848
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-24.3592001016864 -33.1227588062137 9.04384962082909
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.99127108923366 -15.3763593432594 10.6643646454494
**************************************************
Configuration num. 283
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.121831643749331
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.89613280969940 0.114140175871741 -0.188109263374775
-2.173351585862810E-012 9.98213512575037 0.167734103672633
-9.537287798905816E-014 1.261155668006381E-013 13.7737318622304
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.73792817363971 2.20936562720841 13.4761872935816
3.44672579469911 0.974380867384904 5.27895310967828
1.45174495841694 4.41202538747909 1.71854344476266
3.96198171542517 3.34992154521107 3.43047414660424
0.668961189291845 1.13581440596533 6.67232633727100
3.89136009998406 1.33686331266636 11.6485610929857
1.01775841388913 3.65774711198431 8.54883282610342
3.78274762762478 3.82670486351240 10.2144326517701
1.50244157040675 7.02232591253089 0.110007823419659
4.10488783817137 5.81264062471707 5.00451850747466
0.899277983861713 9.19056116075698 2.19604376678866
3.27708471460644 8.46956147957678 3.73055439268632
1.54795145889245 5.90875907412091 6.64544355461202
3.66385670717672 6.33148540850027 11.9314161364975
0.911898284167096 8.55939254504611 8.23153333242300
3.60383532539140 9.90344781070600 9.41067530030119
6.35621145789032 1.23144988066473 -2.763683060723908E-002
8.14958832582355 1.24376947342376 4.46543251105281
6.16963557494584 3.99962989805334 1.35871323124516
8.72609013281460 3.13589407100427 2.07759963588050
6.13009503852247 1.81337979099760 6.58683385877681
8.92958308928317 1.25053604546086 12.1619706487267
6.23272046845698 4.56863363511621 8.43221966275152
7.56225269223942 4.04271383191288 11.1673249493788
5.96140624380747 6.70454445933838 13.6543212528133
8.98765019243656 6.13673329656585 4.93202447409265
5.63616785561527 8.99054287458019 1.88962893811812
8.23291404462545 8.55384826128156 3.25968451241529
6.49007828880460 6.87767186142497 6.49593643728501
8.65379768277750 6.59153138908931 12.3852090561043
6.55347284611370 9.33599892835625 8.51120447991720
8.75606229648822 8.88389128197701 10.4709116561040
1.19334629726755 0.731097842205205 2.28179893118178
3.75905252122023 1.77261023078965 3.85267471807944
1.60784287188618 3.73436722335648 0.235503639686189
4.00885324245599 4.24874395623823 4.71252207008430
5.33253720375102 3.25577573452920 2.56292852061008
2.90236796030174 4.05619045595596 2.42557412995742
1.93774298764750 1.29904417155131 5.82919667833900
9.44892584770574 1.88482305353609 5.41827199475924
0.393687103559787 9.55901025643525 7.00598820083204
4.61897869786025 2.40241205504989 10.5384875050637
0.598770105191698 2.00384415684991 7.99963683587874
3.59766105615820 4.74293984021059 11.4939706073894
4.80213529612019 4.65160514193504 9.16241352383353
2.30536334630407 3.45172517228189 9.58373830614692
2.55814592724486 2.16764972448644 12.0413333070183
0.263842816047748 1.59687342014032 13.2590054625211
1.21357233960428 6.07490116965223 1.43855750187736
3.82163202170795 6.90517312401641 3.83849459627309
1.37044304125568 8.60101537037854 0.676393073326163
3.47823471956237 9.38313608487389 5.08990368453952
4.16453790996491 9.08976181099284 2.60493842105021
1.74359557319702 8.36780658938736 3.29087024413891
3.12948342601490 6.30274687499510 6.24890649729486
0.771315280793963 6.10589813287641 5.25474700237430
1.70341866218465 4.32780269673298 7.17580560536207
2.81800221688978 7.01576765472345 10.6724503643925
1.00102430268008 7.14033998974262 7.59571354530690
3.50080777484872 9.92548329874607 11.0554596613723
4.95784143396401 9.26726151916039 8.84067485032539
2.31097547110496 8.98117973995679 8.88579860587721
2.91248900468192 6.60269919265309 13.3593777610133
0.264505735333955 6.81686762817600 12.8488873722810
6.14899886629415 0.443375422307686 1.38455823149030
8.36142539742169 2.03768883892779 3.09885285457342
6.52941937957318 2.91705207843469 0.130475367290397
8.24720909594226 4.80523446706615 4.91230578862673
0.364757922487957 3.61192577818208 2.61015828369479
7.59401122600507 4.28039781302495 2.07654272325611
6.82340365753362 1.67024193522653 5.15640933188810
4.42937968507737 1.44050041952333 6.40579997938296
6.85541835741217 0.637211637630871 7.41014333403535
8.33748553051258 2.58863829585483 11.3357121465122
6.12039551195227 3.20234872045122 7.37356492670795
8.46104112736976 5.07236917959587 11.9966875466475
9.78121435480914 4.60418926241784 8.98439151809257
7.45078641126815 4.23405274092140 9.62283960207988
7.72909308010882 0.731410563646129 13.1145884348533
4.94839847900042 1.15716097994766 12.8858612489637
5.67126986116490 5.37987450587355 0.788995998715463
8.69826787726131 7.11538911466536 3.62175226940200
5.47416479376141 7.98038258803121 0.698908780290527
8.46505114293354 9.63171394944684 4.47575455769060
9.14250040797349 9.10122749744444 2.02577825501171
6.64975791371788 8.58916868793495 3.09592514136926
8.01587703006356 7.01729594144701 6.06163382444940
5.63271719747171 6.10323307288832 5.44007212396529
6.56882525660183 5.95362710529788 7.81269713315510
8.26702201688448 7.54305725890526 11.1628760487140
5.77096545803208 8.46988305047701 6.66035539211776
9.34039375221234 9.87883960772398 11.5800433321454
9.69162766088355 8.69238507160890 9.20872935109892
7.35297341790272 9.67838819178681 10.0378950140694
7.59967179551136 6.86281056825925 13.5629576359045
5.21521531058275 6.77675366600678 12.2126693658216
7.56260190898144 8.19903444751116 8.23273474068040
5.09745746210598 8.54916248626471 6.24773061980439
8.98374271646465 2.42592242500863 0.852649429502930
0.592404764832611 1.72199397216533 5.08069929424391
3.21986313402584 1.31424356536935 8.40425189803125
3.25900779043018 7.86874509684774 10.4033301380011
2.19115071834855 0.995820275289280 2.31967927991227
2.56214968383695 1.34402491108384 0.690999786185661
6.34840480863599 4.06441515915310 11.7793890403351
8.50672099114319 3.81920210999725 8.19625996233882
==================================================
Total energy (eV)
--------------------------------------------------
-768.793680764935
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.773707074086967 -0.719093292436012 0.451319507566367
7.308188677156985E-002 0.331953415260168 -1.95276205688945
0.757217873025484 1.19457246804773 -0.116971059794247
0.124746291633472 -1.08368016307193 -2.68969492504873
-2.50826253871280 -1.06086028061200 4.94865355381421
1.77549720444053 1.53651549984307 -0.188836712965902
3.55371471121440 -3.03700900982960 -1.69856120375137
0.341458731612688 -1.04666802264576 -1.96762112042197
-3.06277655819309 1.38074293932602 2.72325232792305
-0.200770572773763 2.39952440477242 1.68539259649522
-1.56014896774131 -2.84804521643933 -2.68817576729374
0.114941089202795 -2.44539692795960 1.01792968732448
2.01204472885747 0.526983443905729 6.881020766398584E-002
-0.872415736792173 -0.905810580709593 -1.18891837129558
-0.884338934347352 0.738742413840838 0.663650738368965
-2.31854598910688 2.12995241484669 -2.83669738027192
-0.779491680434955 2.56996599176117 -0.152293799494393
1.83952850682604 -0.994926881253662 -1.75449822929746
1.20636639341688 -2.15345154508448 0.480028380857027
2.17890788110372 2.05024858320162 -1.28300852898689
-2.49926504997042 -0.867370999669978 1.13532464775348
-1.27071557241981 1.54490316849949 -0.901598550406506
-0.165978157181761 -3.22622311334664 1.23578360031237
2.87863528532676 -2.58933317305617 1.86031947356165
1.70144561978504 -0.229206884380376 0.540789195278382
-1.39829836733095 1.63028260459558 -0.108633029827034
-1.16442076774347 -1.00079481484163 2.89776558480554
0.765946485463528 0.553415494136891 0.404538409212386
1.92709763154951 1.90750108371389 -0.318786031777308
-0.591324246066510 0.369225151233755 -0.506687011579641
2.32781212450352 -0.894656018648708 1.71501209177890
-2.53894956391502 1.66731549228153 -0.568382381387016
2.24421594847961 2.82958587665748 0.736157269517877
-1.16757567454151 2.043351634664771E-002 0.730266348965470
-0.191523394005940 0.125481738664548 -0.372942617996672
-2.850684286563681E-002 0.244017483769302 1.34955619274266
-0.180758466017739 0.637567890750780 -0.670908192148168
-0.696904110853327 8.451869141317542E-002 8.653896090730508E-002
2.55039249166902 1.19297393519074 -2.75614091612438
2.29666747209384 -0.193449571122317 -1.65400453543456
0.119289485840951 -0.525898215443648 0.950395729738909
-1.08654711280030 -0.156216342864631 0.611099051415924
0.262816493712842 2.18474708006187 1.28522350673330
0.114583293722974 1.12537848410747 1.69315247389820
-1.11648822449661 -0.527601327137801 0.687405154004455
0.150673958939064 0.372106383458777 -0.380999000296343
-0.405514465442658 -0.415589818075640 0.924747124484973
0.789728408696938 -5.522207220973512E-002 -6.343837791416118E-002
0.249923999711095 -2.22160613381622 0.480357888649561
-0.436608405734951 0.390626362930519 -0.204334355800933
0.303935830454690 -0.472382196267198 0.486423766550842
-2.867710887611636E-002 -0.700084909987899 0.158356471218229
0.972279930988216 1.33674487493893 -1.79925815617214
-0.481923447178406 -0.216950771283544 0.807149782629703
-0.224591588643171 -0.765983786024019 7.261503648665903E-002
-1.57588657808159 -0.377122978152964 1.049206260147490E-002
-1.11756629244772 1.14595823327539 0.301093465937029
1.68179261540144 0.804465185863425 0.733805195969032
0.556498862614175 -2.97594803748274 -0.600279109435763
0.412583958707921 3.027555506218478E-002 -0.129113435297825
-0.240350002927697 -0.267775559850273 1.03667621503586
1.46913575559552 0.685870903956274 0.330638980476362
1.77645118406734 -0.325521786686490 -1.37134357935573
2.22719629056126 0.133870010306094 0.694153881713902
0.320045256469176 2.53293624753405 -1.68359634992018
-0.793581013318033 -2.56363376562235 2.39609841123784
-1.05967351696573 -0.847683079228928 1.14338434203493
0.108176775374891 -2.91506437531411 -3.965550216555655E-002
-0.734940556818046 0.767441110286263 0.108998460794763
0.489726340464183 0.645960910882073 -0.333030379103825
-1.33852449823500 0.893657738564666 -2.683735580589508E-002
3.09926379520594 0.669714110555927 0.872517975697933
0.242153515360472 1.10060780787656 0.198434130502705
0.525549509592523 -1.34886828363987 0.388037410793576
0.922893166273962 2.15070406990812 1.04065263584048
0.670661167998935 -0.666660239923862 -0.374301417243561
-3.86172281144236 -0.366574915573665 -0.805773842734786
-2.49542046359703 0.597724212792943 -5.30422240454497
-0.710602563952750 -0.524915921675742 0.228116771707065
-0.125591059347298 -0.929249414292893 -0.378761091673738
-1.35363847796824 1.13963712725225 -1.01883706515631
1.07934484318370 -1.45548995950875 9.557761226207580E-002
-0.402977741882791 0.137876264067636 -0.551558077086171
-4.534228957812429E-002 1.83574930663644 0.929849496607982
1.06685143439051 0.262791835171064 -0.189554323359818
-1.19226565980118 -0.659594090796225 -0.862259856846311
1.40914558293593 1.04306325661844 -2.267809424836224E-002
-1.21023491475966 -0.858106045528775 -1.06628375524923
-0.141930163495856 0.678039966663489 0.536175195110797
-0.421652643685236 -0.684473442451627 -0.719996932851291
16.1931224274022 -4.32962664175887 8.82734219190842
1.53250117274282 0.575789178600400 -0.124926265937362
0.781141923517249 -0.203526916539067 -0.470771811202661
-0.787250755600783 -0.333003292390365 -1.59459756154488
-1.16818224884245 0.214582116233498 0.706049325635431
-0.121330015548739 -0.392982158443220 -0.353464983933967
-1.27748972168168 0.489800413400708 -0.196500424547952
-15.4995350745399 2.08356160253432 -9.06135207121715
-0.398735554618271 0.163411453182577 -0.348701850408094
-2.39491894585043 1.03184480896754 -0.930286575560077
0.810170441706507 -1.83180605455013 1.71333400224473
-0.948044102200104 -1.04731824581729 0.236937706141145
-2.14740605946483 -0.473433853052640 -2.623901159861364E-002
-0.349667757832834 0.857336517773813 -1.14192330283968
-2.50154816066267 4.560585916193042E-002 0.806593761479538
2.48084653017324 1.90433648366175 2.34553066267942
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
3.14172534078896 -14.4708403289240 27.0803272240360
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
8.48075190053932 -9.17171477757309 -4.15304038255779
**************************************************
Configuration num. 284
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.121831643749331
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.89211617003381 0.131728964813789 -0.181688233739147
-2.176780018425125E-012 9.98151911946889 0.186730220433429
-9.582161284704575E-014 1.364965970717098E-013 13.7957915741799
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.83205624274641 2.22302071998461 13.5507689090916
3.49588795917023 1.07809218924935 5.26430180767586
1.49012738985013 4.41945056692751 1.79047811386095
3.97870208914571 3.35185264717823 3.42422737669927
0.664999668263705 1.12039390294496 6.82252336127294
3.91509665340387 1.41348030450789 11.5896887987439
1.07027186901622 3.60241964163033 8.56119374470990
3.75747190152449 3.80390204135243 10.2673777801805
1.45912446582007 7.02354940616975 0.232220969903906
4.04114583107039 5.90984022086463 5.04574428441508
0.860041202364362 9.05494712960530 2.10396457295058
3.18412289016677 8.36717217901531 3.62638044318177
1.55889448005520 5.78968188824128 6.63941086774427
3.59163561590036 6.32744460981691 11.9009431723017
0.950733376542566 8.48053705157169 8.29569298246392
3.52087907291167 9.85448247386416 9.29873550412135
6.23909129572654 1.34712264694194 13.6974592982795
8.13865015876384 1.30435119850315 4.46662215779810
6.34351864521571 3.99691830997849 1.34961050566852
8.80879344467707 3.16093735317828 1.99902388216263
6.07087753798048 1.82571441923049 6.61009908807801
8.88277918382093 1.31340641186338 12.2477829285080
6.09827190184232 4.52409441945067 8.37172377046980
7.62003483077066 4.00578304364590 11.2325170132571
5.98457507716471 6.73008955524521 13.6562440521350
8.93110966743474 6.17174601356749 5.06306810636626
5.63456608839880 9.02287797410218 1.88392938515949
8.28081070769220 8.52816244014029 3.29726297722215
6.52745753776662 6.94501063829043 6.54566984248057
8.65085177186478 6.64180496233624 12.3602267010328
6.55295451112529 9.42944946200931 8.59849839493712
8.66569104916161 8.98751144376833 10.4856300619392
1.21684590852740 0.791570189946223 2.29862033315602
3.74208161956273 1.84008700645843 3.87170168389774
1.65138974489308 3.77179251549608 0.245079041902764
4.05659797535446 4.28433236861802 4.77279070165119
5.35336572941289 3.53686725322493 2.51450548052312
2.83454299451230 4.09359011420830 2.48435347207386
1.97452212025616 1.39524360806352 5.80866284801353
9.57225943848554 1.86018429265837 5.31730533635956
0.358797590963001 9.54778168868667 7.19050140655940
4.60278060838611 2.40560414203129 10.4428557192190
0.611597037870634 2.06845868669696 8.18212572390901
3.60630870992344 4.77113592568681 11.6139584887288
4.87730316184209 4.63446862956097 9.36188134862285
2.34210387206018 3.48385691945522 9.59363903385080
2.53577464804911 2.10670511278611 12.0965575897355
0.299877703524586 1.70962011378230 13.1459711349588
1.22834223014833 6.04306545689327 1.46277504290320
3.76389285579412 6.94517457089282 3.76850464297166
1.40150965538378 8.60657606114615 0.608111395272779
3.59309526236376 9.34847687863358 5.04680112479216
4.19529213918355 9.10859625115303 2.63584528000944
1.62555019253619 8.38312352976045 3.45582769976330
3.05807077565345 6.28327437173850 6.24253266420658
0.680731010331275 6.09514158554874 5.32462459735655
1.64912351516088 4.26924616994687 7.17990875937342
2.90619079815624 6.91825254274997 10.6181923694899
1.20447096548018 7.03050516731223 7.60466260200601
3.52721593013058 10.0228889506820 10.9717320066545
4.97873415406104 9.16303000643587 9.00667974159447
2.33955022505968 8.92218845880074 8.98680406720366
2.87282293922930 6.76660913752438 13.3274354376476
0.256186723244564 6.83039094437602 12.9101838310875
6.14790204345842 0.511673248389939 1.28617380434742
8.43521806195325 2.09411406716230 3.18049652948689
6.38512919574108 2.95623057522478 0.194997708036258
8.35630229225931 4.65796720221682 4.88656323727589
0.330784339694536 3.55840751252699 2.57319895570178
7.71857639659622 4.41009268692464 2.08088293618086
6.74243089918310 1.82869924589811 5.13011926568627
4.55994699084356 1.40575288033637 6.37856316213215
6.82238569866402 0.676779147223186 7.39076001710926
8.29046965203309 2.62138310153577 11.5284572412907
6.09414985824394 3.38684096642545 7.21635605549661
8.47903533867290 5.04178025558097 12.0768918685904
9.78727284827902 4.52539296599160 8.98468654867708
7.32754049833040 4.13120180607846 9.46295895133484
7.78267884096151 0.782944325723054 13.2920646604014
4.87943714738335 1.10363724588564 12.9885081156448
5.51709070925736 5.28921361474708 0.674357557551963
8.73192738061501 7.10850314436114 3.75545688064922
5.39264058361929 7.98629737219958 0.639033576318497
8.31998749997627 9.74021790970613 4.45988050046904
9.16284008749067 9.01257885482400 1.98382595602315
6.70341966216598 8.51946958665623 3.00790331876770
8.17952050005738 7.08796140698708 6.21085913373150
5.62131837102987 6.08840438183662 5.50553823666399
6.56307502446044 5.91227275818090 7.82814247632812
8.17604664886903 7.57874606755762 11.1625912129741
5.85961295319615 8.32750427890508 6.69014930039931
9.35685730796617 9.99955371276764 11.5737893104775
9.76880864523965 8.56320516336221 9.29304207655843
7.31349031852127 9.74360644246357 9.94378749963818
7.55628483123951 7.03316162666231 13.5919849369947
5.23845127216176 6.69886658285904 12.1921521056478
7.41384874753098 8.30606849391077 8.19904296415439
4.51378920659052 8.59547518165580 6.41402962941160
8.54483133264600 2.65620500977402 0.704418517002454
0.278395862410782 2.49490520007451 5.03467831216421
3.45403354964510 1.21988264066061 8.46948973064760
2.89322378313348 7.94612306363434 10.7696229568844
2.22484559976149 1.03825623343841 2.05468440175129
2.72669086582990 1.39812060088401 0.642638678643655
6.12842913984931 4.34784585710950 11.4794118943116
8.27038710743392 3.16099047005662 9.16378945950822
==================================================
Total energy (eV)
--------------------------------------------------
-768.566979556726
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.77110384642424 3.515031738733761E-002 -0.326334293138759
-1.91284618850131 -3.34234885523493 -0.891690965619787
-1.51378772021260 0.177089344024554 -2.44346858295342
1.77577908989892 3.16605496277723 -1.39482963075084
1.37944912993878 1.97768853526635 -1.09981216360952
0.698262507058177 -1.00121311410284 0.644600840777597
0.312139746597386 0.745672918093484 0.632224088484178
0.512053855585968 2.20416695415716 -0.233918280922874
-0.604377264694359 -8.969295654661684E-002 -2.42082214418529
2.98163871008313 -0.301615541363743 -0.170721157767307
1.23875983648023 3.29284376003290 1.25023597452412
2.24561705861019 3.33678431182501 2.52962049847559
7.688417836945582E-002 1.29855527995819 -0.330885204610830
2.81725503112932 -8.910183213151711E-002 2.86765516150173
-0.738850987152031 -2.55822624563245 -0.246712599753739
3.49236930123855 2.27039462054004 1.30601915921035
3.61279264993860 9.512721184431870E-002 2.20414450735542
-0.683335145366078 1.14801425251044 0.879175716158784
-2.39779713559311 4.13884595810375 1.29059635607933
-2.47427962315741 7.585062427301073E-002 1.90099037706431
0.918568663660991 2.79196264117949 -0.617712419250848
0.868671085236756 -0.774058577988244 0.324011782551156
1.09438098898953 -0.695020746750350 -0.420066090851576
-3.36382571117259 1.79456058573453 -1.53469469585846
-1.66322309033373 -2.17955192428255 0.376742569616032
-1.72838329990377 -4.03675276294489 -0.492187329510145
-0.180542366173611 -1.05210314930425 0.440920607391080
-0.636315178309579 1.20866735746913 0.537599630635714
2.86511407568325 -3.89424748043997 -0.757531296320188
-1.79011340692757 -0.173933566632494 1.36199540877363
-1.02516458436059 -2.59712903150298 -2.10977095165641
0.637903045559606 -0.731849325035683 -0.825820228632850
1.85260558344080 -1.70902921537045 -1.48700467529091
-0.284380864945215 -0.187252407563347 -0.548591074815513
-0.121076097576334 -0.124408855397425 0.640855870596927
-0.798952300681796 -8.667525936214424E-002 -0.761771845027648
-2.00803655275013 -1.48609034254556 1.84340548623408
2.07819812397373 -0.870673929861691 1.84201583800802
0.694251256008739 -0.301384349176989 1.05923572477939
0.855644846516722 1.14333484280451 0.772172820740193
0.253416085818123 0.304618297857405 0.120853822713870
-0.314777601719242 -0.775784439335092 1.85802653977724
-7.090001281078565E-002 -2.65693311151453 -2.04933326667902
-0.250367741475071 -2.98068757006763 -0.844189082103038
-2.31214978724636 -3.931930859618125E-002 0.168872674408366
0.715825856653413 -0.180861083885801 -0.148288936545432
1.17906542886493 4.818265007897323E-002 -0.435302568755130
1.99754003721553 0.156018223420711 1.39151393514059
-0.135455544138637 -1.77286502227335 1.78709132510140
0.762866475033472 -3.91220641100509 1.21401481491208
-3.767156339617561E-002 0.400470152424698 1.81788251728343
-0.474384026758147 0.917736697994467 1.06424730915317
-0.512359325739842 0.920402706417856 -1.45519476172229
-2.03888637788987 0.200146907976844 -2.01235570176109
0.736890598690292 -0.237275821901968 -1.517852692854912E-002
0.455576863432297 -0.574722102520485 0.330018346720901
0.177446764791923 0.274755753482124 -0.514745805697304
-0.594704433788439 3.84131962449960 -0.693994880952887
-0.796781487724203 1.27451416242466 1.82231623488878
4.288163670214101E-002 0.108226538223013 0.150233458858003
-0.213836571690965 0.515728713159224 -0.273094602347301
-1.76109956772849 -0.968169858015270 -1.21006490398728
0.510745610401194 -0.404174534844620 -0.903014357509674
1.48022567300005 9.269920399970355E-002 0.896562637568639
-0.692924665013484 0.188108554152059 0.307393491753316
7.355811997832633E-002 0.921760819987152 -2.87880884589883
0.184573413826421 -2.63570317524625 -2.25879012925943
1.23941359488058 1.74652775827868 0.632622697468182
2.86846249938498 1.94393068218962 -3.959686794584583E-002
0.600408605368738 -0.371525550673611 -0.885140996271397
1.08748265764567 -0.353299442481720 -0.195961669565184
-1.00305870823030 -0.125618882081614 0.560929088792013
0.628875048111604 0.624763600361858 1.05522533829541
-0.275653862616092 -1.18145970795262 -1.35475072528717
-0.138622970481938 -1.88321900666466 6.630912585564282E-002
0.767397426855424 1.11406151295515 -0.116397983429756
-1.65721535499957 -0.223509461656225 0.915996722328914
3.43689009058322 -4.01137640537074 1.26034445640680
-2.25893758441720 0.376648121488290 -0.486594883716215
-2.80789698750699 -0.157157368160373 -4.06111385970477
1.73565155771042 1.46784160432755 -0.694973107163067
0.382740901711092 0.338857859103706 -1.25638575708179
-0.300190852286273 1.73159078991569 1.36285514119970
0.600522960500008 -1.46098483215340 7.727258300276672E-002
-0.299923143242180 -0.169793026585470 0.465239700138736
-0.976315536895627 -0.333570597509192 -1.09292680540432
-1.69340407964357 0.387776496459062 0.560928648138838
-1.18972589817003 0.223851907392555 -1.00656630988546
-0.186527248216640 1.44543233635982 8.882164509667935E-002
0.143304409277987 0.848666846664944 -1.21897911997033
-5.89624764013477 4.58202118140229 -0.270757712810940
-0.163336248853584 -0.137208628714728 -1.00414427911411
-1.50162549935042 0.622964786186281 1.72585493681994
1.65575966829013 1.14610726863510 2.75236383770555
1.96593380653751 -0.883875303704441 -0.969428700397139
-1.16755393371347 4.772347847299461E-002 -0.245736893232923
4.048825321867632E-002 -0.102843895424446 0.206290449961244
4.05714437811596 -0.834757322339484 -0.358500508212152
0.645310755756406 -0.604186504454313 -0.599387661118142
-2.21200984070660 -1.59332207740025 0.946162092431875
-0.271089309025712 -0.545880293516065 0.165457889837314
-0.339041906329604 -2.10146204313284 -0.707169666078094
-2.90360328493381 -0.938936925432870 0.787791473608200
-0.306088679565962 0.409580397656743 -0.387309820284049
1.36296606049957 -0.691075693618483 0.427161023627805
-1.30998994212467 3.99738378228831 5.753566461755087E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-6.29455200487727 -22.4224127978529 4.62933604226211
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.936461796412736 -16.8900225229174 11.7785848464385
**************************************************
Configuration num. 285
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.121831643749331
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.88825711255609 0.149709179450496 -0.170305989829936
-2.170514137854983E-012 9.98083334958732 0.191465810891777
-9.698333188056659E-014 1.400249039781225E-013 13.8095578124666
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.86957835545342 2.24589157455065 13.5166577108961
3.49903151606258 0.991509500135656 5.21222603114297
1.60818855331736 4.38594723868883 1.72810192096786
4.03111164335258 3.46166432405680 3.46404606818849
0.801731244478964 1.28121429139171 6.76045779195795
3.97193893295731 1.35807226686615 11.6173418081146
1.05634959030792 3.53498020807411 8.57349269245716
3.73354344169928 3.83784009903904 10.2990674458241
1.39819512519446 6.95438393697999 0.175498899384289
4.19155607228464 5.96830363810294 5.08634586785467
0.834247619638231 9.13304581984947 2.03007366679625
3.26550729375704 8.41990150786862 3.63817966318246
1.61945001055086 5.80607385369201 6.66239700276233
3.69075233730767 6.33320280958849 11.9087145838381
0.907156588311146 8.39100092884965 8.27896437557419
3.62859756584964 9.86150218956350 9.38795228976758
6.31317808753040 1.37045644988813 13.7238200494819
8.07819174571459 1.36098672942546 4.45856444584634
6.30318902461522 4.18297180938351 1.37750458686121
8.83989234297520 3.21857846852644 2.00701839934978
6.10134434761114 1.92532822412925 6.61311542298310
8.95437809793184 1.34875201596188 12.3056004683430
6.07036165044280 4.48747719863616 8.38082227256319
7.63587832043722 3.99758117883941 11.1324532268425
5.93333763006227 6.80925485275705 13.6448513468832
8.87948890447323 6.10295455345926 5.09389898873817
5.68779561237902 9.06525133113476 1.87003410125012
8.25856088198845 8.56930928799300 3.35850684155577
6.60389491933580 6.91744268094582 6.49998539208530
8.61218237220996 6.63677015205464 12.3720662972377
6.51628012097237 9.40072877128656 8.59118272248684
8.59801420487429 9.02841864617816 10.5261574239678
1.12185425463091 0.676220166273898 2.11764794335808
3.65193261883148 1.90124556708467 3.97485497270924
1.80910736310811 3.70495713028593 0.306772452078287
3.95913866780888 4.37404508184292 4.79078256877752
5.31268475059780 3.64434811784076 2.58715164124300
2.88739554109402 4.09574253843316 2.58678025436320
2.13621271773609 1.55169110708636 5.92010792301617
9.46465107231543 1.88432933082665 5.37597488627093
0.416507504085925 9.66156354929694 7.37934345869382
4.66556391332384 2.55427139026626 10.6637993662120
0.685389177278856 2.05125191604120 8.08626935774503
3.54762434302865 4.69156143242754 11.6279271411865
4.71047308395614 4.68224741749846 9.30897952019618
2.30168416920946 3.53374279661276 9.52345784312947
2.73079338218694 2.11671154353237 12.1866204889503
0.420560326921212 1.64560386676547 13.1808374878986
1.33062571550664 5.96768235355538 1.48416787635143
3.80370697707913 6.84731746481253 3.74170313784787
1.45352787575400 8.57217212144282 0.620030839121297
3.56686074858599 9.34929513478752 5.04535812500178
4.16524233363466 9.16122882361847 2.57555137135038
1.59943948320199 8.43925986558010 3.37146303281805
3.09555543251761 6.37147595523931 6.25426259165546
0.595493707073580 6.05093596408861 5.49286746589903
1.59331695163774 4.28097675807834 7.09854282883816
2.92220245309530 6.91676919587983 10.5528044639916
1.27599264704737 6.93739918103877 7.77092874246438
3.50122607481301 6.692693557977616E-002 10.7315784575082
4.94536318165999 9.06291887129239 9.12153988018193
2.35580397389506 8.84295471467939 8.93687398694646
2.89633547819872 6.85322939762679 13.2625895419897
0.227567277331328 6.84924339739324 12.9284381902041
6.03726524804211 0.575569758398414 1.36522722006542
8.34451881125398 2.17480975430680 3.13858730250403
6.35402860930999 3.01288715985049 0.165696578773604
8.48326232004450 4.56905571951712 5.11577278045749
0.426811725012066 3.66168477025786 2.62193686971291
7.85025775530437 4.52898253002753 1.91747451495393
6.78909852655736 1.90127417328121 5.14540144823453
4.53485870754232 1.35824463912551 6.45608233121408
6.84690461494882 0.711465772342596 7.35383825871686
8.25898531993864 2.61332451852374 11.5554586126588
6.16342408853970 3.38056173525772 7.20030906526848
8.48421652470490 5.12614048359679 12.0887956599235
9.68705958259211 4.46886697796317 9.04193583419325
7.50653678441751 3.99689127493538 9.47556365428812
7.69497760423558 0.878407286505963 13.2338476087419
4.97037161559408 0.983755102075092 12.7682694996914
5.57070841068778 5.36840815097571 0.489493524344668
8.80894903006932 7.10345087996886 3.76630108522307
5.37494390560142 8.03386587207287 0.714240567295174
8.34949993514173 9.82521012567465 4.33936965029689
9.09417441069265 8.97654325253451 1.95206735783011
6.70592470329934 8.39897648685469 2.87193424934203
8.22205937542836 7.14160794204321 6.24679058927090
5.73047509925828 6.09039912643593 5.41253228709931
6.44889789001550 5.93263859766302 7.90351106357763
8.10773810826763 7.56407997250447 11.0978085070329
5.92438586492463 8.34351300770417 6.74513112897774
9.30108486354174 10.0701451117700 11.5866441775128
9.65120694699188 8.59743480514027 9.31914080137293
7.31587008119080 9.99309224411624 9.97984094765658
7.57164599033030 7.14483495303212 13.4833462851105
5.21528997217252 6.69067059318114 12.1985261258085
7.31860519331857 8.04868191536432 8.70758792333554
2.72998718576694 9.16652753943858 6.63521836402983
8.75514983441768 2.61176747143199 0.639094039101939
9.33535709016162 2.95759199160629 5.24925682199984
3.44636973501087 1.31290138306556 8.50871673970164
2.52954618961750 8.05152855151997 10.1251932502898
2.01520440610428 0.904125306389650 2.25719023390704
2.67642144178926 1.37944426140710 0.648879836969280
6.33204016105250 3.94769277532300 11.8843082891890
8.83216548131730 4.90223502570009 8.67731667667889
==================================================
Total energy (eV)
--------------------------------------------------
-768.380971166898
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.724977817762318 -2.30429076496638 0.969620580666039
0.837933540150652 -0.167738167100415 3.51316677692827
-1.40598272577871 0.360263413557175 1.25529028653863
-1.35412395303185 -0.469887592719418 1.56834049445095
-1.07143070875700 -3.54541265195036 -2.25078787141384
1.37971775846719 0.401305080487949 -1.94928119230677
-0.420797232355342 3.27303103920789 -1.84237764518706
-3.803563219098583E-003 0.524979294846859 -0.830799025460543
2.97633975437503 1.45461661181765 -0.221043026277017
-2.10115480420229 -0.522523940865032 -0.286291535129756
-0.700805900290890 -2.47271545608909 0.625917766341456
-1.70822923438802 -1.74859823458603 0.374711607971330
0.719937265766722 1.33762941233586 -0.216402921121767
-3.44481340572262 0.335623925418519 -1.99179256713951
-1.35055827908478 0.637769405728315 2.37336354586012
-1.48803117022180 1.59480888952533 -3.36586161684998
-3.37178758804293 1.30290015159026 1.24401598776735
1.67612987881775 0.387331777106374 -0.554357895352182
-0.470517012400167 -0.432137072891373 -1.29462816840433
0.960304164580645 0.368582663846261 -3.949027428760456E-002
-1.52318166418200 -2.69000188182275 -0.406448321998227
-1.27395644992087 0.861017330529710 -0.918754965706801
1.45162934588105 -0.591189091194322 3.55689415259095
-1.62539434441141 0.941639001460553 0.609123716115990
1.49519529447096 0.333410320234838 -0.395250276404439
0.871642536447289 0.106770132264501 -0.294604972166567
-2.57607409183299 -1.05166958320738 1.04212420076194
0.400501939060288 -1.75906502220946 -2.49070947375063
-4.504849336321951E-002 0.572247459616570 2.81919266455087
-0.780632662206701 2.76919201712726 -0.960196497943603
-3.549123590846279E-002 -1.55748356139593 -0.748130741924372
-0.588773587422874 0.312648697382047 -1.19997253885615
-2.24507997655998 1.77602386530525 -9.248382518258204E-002
1.14777069351832 2.24225805024180 -3.42960391141707
-0.398858562873593 0.863985268951694 -1.14587250323549
0.561951525257456 -6.106383221494321E-002 0.544951990525182
2.63908618803709 -2.818031600591599E-003 -1.18422214815385
-6.640604289680356E-002 5.724822071752426E-002 -0.392665720160475
-0.939269953217287 -0.988409414594118 7.248933881205005E-002
7.930186095812754E-002 1.50560257545457 1.09265680331030
0.762820526761983 1.58837068162753 -2.13798489405393
-0.744682989774174 -1.90815829634920 -3.992250954562085E-002
-0.645482934472413 0.431677042471792 1.64647322941822
-0.247333504622467 1.22226011159207 1.21881847659165
1.01461951526550 -0.466959664226469 -1.73850804483311
1.68006073067687 -0.392368955696594 1.62228830393732
-1.63513715772763 0.923116669205099 -0.394284102194041
-0.119418235186505 -5.018408041458115E-002 0.419477978188581
-0.265008823154978 0.302572208874851 -0.437267669459866
-0.275670415677770 1.20377882806317 0.693548800496220
-0.655263230940688 -0.609263189839942 0.983161911133723
-1.04916676105056 0.159923470319688 0.948635189885002
0.569656314371528 0.824189154169561 -0.586623944789068
1.89376118229538 -8.026668261209080E-002 -0.291570550869428
1.43054599956036 -0.476206593870032 -0.753717317757603
0.453396401570675 0.124603336351080 -0.847584937128819
-0.538382855850676 -1.63059727140354 2.12758575991840
-0.274988968800993 2.70565636817101 6.047579979981845E-002
-1.20862730636021 0.203523659565679 0.729984768625212
-0.351964229340120 0.890767187421153 3.51251087071698
2.62698656330823 0.207115654516472 -1.16309084605939
0.721035047702197 0.924845838273574 0.705004496931931
-0.951972660056608 -0.962600930611096 0.355090160497055
1.498061754980011E-002 -0.280111721684755 -0.153243779994286
0.633733291831694 2.34163044502033 -1.60846604151041
-0.111820941676226 0.518884378280285 -1.23572353219603
-0.252431927132789 -0.910175543931123 1.32858201133088
-6.310197093048490E-002 -0.579255697717829 8.272397722515394E-003
-0.477119229133399 1.806460341431757E-002 -0.875122848496345
-2.15895992303693 -0.195474471190472 -0.441049183502349
-1.10103525081377 0.441042980086836 -2.698138122406850E-002
0.584902595166013 0.297428820962328 -1.28945811656211
0.136437914190945 -0.540891756239263 1.62182603424612
1.88419465603146 -1.80547139667899 -7.477201818634308E-002
-0.434422298057968 0.941241904276851 0.796301819918937
-0.410424524207695 -3.27268686500612 -1.99592424310059
0.643665881420319 0.975657140236907 -0.694433500101933
-3.64818804466009 1.10930987959741 -0.593694465744493
1.99612968838078 -1.33135634495950 -0.423876880064566
2.77648837386559 -0.451963955123032 1.98168404663568
0.892631221868373 -0.358713946361754 1.78228344352141
-0.859869816318822 0.403893670041406 -0.124938592574800
-0.142779223349227 -0.302785993528524 -1.24739731621226
1.328995763654732E-002 -0.652701267424331 1.38001939265149
0.854406777061159 0.190680819291451 0.842868492144750
1.00177873162152 -0.337567546099741 1.37688971261539
-0.899472523341935 -1.36060802154883 -0.408454791356111
1.18373296282798 0.189186151181136 -0.318345645933105
0.704932840401900 1.42574480406956 -1.66679552374578
0.805952100184823 0.758314193695685 -0.127461967236418
0.205473980871313 0.673645592900854 0.763598784184182
0.538084515371681 -1.32985624395925 -0.773141759100721
0.825645901296167 4.485464924059599E-003 -0.301238732557336
0.591779713042161 -1.15030555066725 -4.885251425416726E-002
-1.94229280350209 -0.575921737400382 1.53817184701519
1.29766020738373 0.766871729418327 -0.223996121069928
-0.522561347798262 0.874948843409404 -0.549239631148955
0.503235727764152 -0.287325903623787 -0.764397292553598
0.379861660410496 0.232089353558642 1.01676446076424
-6.881614444237143E-003 -0.132265266894072 0.356844285192586
0.119999747124559 -1.79737990000020 0.637132468986695
1.42864682770944 -4.05677120415278 1.11346628767203
2.05493344977552 0.776915855993566 0.302951136758196
-0.290119634261099 0.486639499336867 -0.417019333095185
0.302355537237251 0.577393607573818 -0.917327829554751
1.77116902381003 -1.36582969427862 0.690343068529541
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-9.02946207011220 -25.0509445867833 2.75269820118931
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.86795484438213 8.22609960973879 -4.03702454854652
**************************************************
Configuration num. 286
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.121831643749331
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.88343511510500 0.172831740625223 -0.155066402511001
-2.157643906303775E-012 9.97842704581750 0.185841287890750
-9.810377952227246E-014 1.349949408938679E-013 13.8256146934645
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.90436911794358 2.23749390623960 13.5150890852458
3.51413840024933 0.968514445166162 5.30305236359458
1.61923722706186 4.40428335057362 1.72368060021399
4.07364410619161 3.39604988070413 3.50480680099882
0.785168162355383 1.17982466397089 6.77109330138555
4.14034628648839 1.37138612125332 11.6466513381494
1.10789525568216 3.60266086226858 8.55650013905007
3.74640532003038 3.79935635498324 10.2573940797962
1.46486215869723 6.94896472116069 0.118243931134268
4.25454753369583 5.90232830468188 5.12519615051454
0.869466994738371 9.05372051614306 2.05686902241995
3.29069352450676 8.45714142281963 3.73246822926396
1.63625346036387 5.87812993927457 6.66398316960934
3.65270360000182 6.30929215651480 11.9006500169532
0.980573999799740 8.48620968468069 8.33561210477806
3.63598270950786 9.79911645771292 9.37314226726324
6.31123583917761 1.45548165348303 -2.413315766787396E-002
8.09639310008461 1.41114827376055 4.44019418735950
6.25686206695393 4.22301134997257 1.37313654227251
8.96263375005974 3.29523715308973 2.02237938474888
6.04015716610131 1.96025714319619 6.65959092928367
8.91887384608149 1.44195884408040 12.2809000984977
6.13818849876957 4.49319930459362 8.57173565607830
7.51526558650411 4.00949556126356 11.1355510904978
5.99968446193293 6.88778713212419 13.6461736249694
8.88438580872208 6.09885520202453 5.10281313829315
5.61566319484147 9.03387278389340 1.97058748703485
8.29550006066197 8.53262339094932 3.18654878375460
6.66063039830261 6.95331006264654 6.59186472103019
8.57771884368334 6.68795318129789 12.3172739894301
6.59815168943406 9.46368081826196 8.55821526255886
8.66058156054357 9.07807459107875 10.4172696091633
1.11597965810296 0.780249170756847 1.98809188195574
3.62779534496508 1.95407511602571 3.87987138446432
1.89645813211036 3.74556385493259 0.261571899861994
3.98782676816090 4.33317441851706 4.82134596594668
5.48735809265061 3.48405156812124 2.62094230241086
2.96182580125343 4.18645197301787 2.60327061018550
2.10492040503519 1.44938110418075 5.90761749821801
9.38417991112591 1.93454619172546 5.53264675064439
0.482653517669236 9.73933189630503 7.36488058349602
4.65659476438231 2.56254342394932 10.7456262203381
0.760377155572628 1.97078898454818 8.15292005846347
3.46405471848442 4.74611752424104 11.6037349523744
4.71145466127584 4.59434428278315 9.22671484925299
2.35145311248006 3.48280360712295 9.64646709070554
2.77899123629672 2.20010698369737 12.1520238750131
0.395080721134950 1.64076391456647 13.2010115563146
1.36276442362758 5.97480724920854 1.45108707610024
3.95464409493693 6.91524904777210 3.87832262972920
1.47485340092280 8.46886667504014 0.748217191566729
3.47718574249209 9.42873763580417 5.04010024141056
4.17195339059789 9.14660230027530 2.49514485244823
1.72824892133055 8.41715381366743 3.29058186030601
3.24764295959746 6.32944218202041 6.35296254566198
0.639064322992015 6.09596391407171 5.51557611224504
1.69939893459663 4.28291055754964 7.23502100808227
2.86674398078258 6.85763335076577 10.6390828870754
1.16505222261449 6.88456201559609 7.91760361148439
3.57115437409725 8.966508989618632E-002 10.9376848089871
5.09006075356650 9.12830799558096 9.24289692143613
2.41754028539887 8.96055987382399 8.88145176516343
2.81341379436141 6.73243172624048 13.2500430478858
0.235728923419639 6.95352640859058 12.9234510072408
6.07798698920461 0.647079833595150 1.29096894319332
8.29631431685183 2.21376016866373 2.96428619603913
6.42666718912158 2.98739847973069 0.233883880181968
8.49594754431089 4.47258373044245 5.32687464264031
0.462732998751443 3.74048168247936 2.65857932219735
7.79223033558339 4.55796019765497 1.90292286284693
6.65220956474270 1.89333656167759 5.08092873147231
4.58542353590039 1.33031243788285 6.42766978839292
6.88575114305007 0.798265533402254 7.48417723749249
8.31140341483867 2.70112439525572 11.5505570253796
6.19812646942888 3.44794602792326 7.27514181474137
8.38958030812136 5.07489959182393 11.9868218020830
9.83660546068333 4.50317819821205 9.16001148345957
7.22359278157895 4.05493288066814 9.58184725284116
7.72094072337681 0.899651140299791 13.2393249455348
5.18903586420078 0.894072252225641 12.7327470596732
5.61073521696272 5.46974909108091 0.592233332420093
8.72031085840665 7.03483260062603 3.77452411147913
5.37584239685543 8.07593859344706 0.744372234043366
8.35250560630699 9.79105547428130 4.38597610372874
9.16177597322470 9.01964778770344 1.94518510247798
6.68549644809103 8.31647195145413 3.00620928179207
8.20595283402419 7.06961704144993 6.29060768906583
5.91591293195758 6.07281353166444 5.29015922205546
6.53313916620820 6.00206810372245 7.91492490487838
8.20453180321529 7.55872037601946 10.9971108594285
6.02210376933435 8.47037129015670 6.76923964290000
9.33400300179362 9.98948236657701 11.6167697324145
9.70847718381781 8.62761719365597 9.36455322501168
7.43355868307206 10.0761944375637 9.95619063256994
7.57073624255217 7.22090871755596 13.4831100443052
5.24527984568981 6.82461474806262 12.1563255555416
7.26019748585894 8.20332771455615 8.46287608883031
2.05830708877150 7.88690398563352 6.28622295469440
9.14266354503949 2.96236277387474 0.701312624934616
9.03979392387060 3.20592025263520 5.58423084854789
3.65426050645800 1.10813095564535 8.56385926240678
3.08491901875345 7.55203915481773 10.1244951932422
2.17049462805653 0.884851726528170 2.11111813266193
2.70690335971096 1.42413400149651 0.670410257965449
6.16833350450136 4.09446276141094 11.5556917788772
7.86224833125388 5.37465433497135 7.53515813459361
==================================================
Total energy (eV)
--------------------------------------------------
-765.251303791974
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.185096612531415 -1.70675369727297 -0.523197727542700
-0.590537433831217 2.83041248265930 -1.92485924984326
1.30491113998908 -7.170144438600523E-002 0.426999712522758
0.435941141744105 2.84421055908083 -2.70682953822470
-0.648221024422631 4.58471208642764 -1.84382039512641
-2.32149378732412 0.551057289121264 1.68253651752145
0.591637857282438 -2.15767942900468 1.78410620067297
-7.154065861205788E-002 1.44448854750146 2.81229434517576
-1.86336695241128 0.902103021735276 1.91101874807083
1.76127107280379 9.526387837164070E-002 -1.22057775998165
1.05336570160701 3.55525862411765 0.713683177209780
1.10518202241406 -0.980575055674640 -1.61063206319211
2.41032189128158 -1.53754550933260 3.56414189364320
0.783353417056461 0.135589719520996 1.34054368938404
-1.89151451980237 -0.281953823092785 1.55400744752370
2.25706001800211 2.21534862248702 3.95263501601356
0.517977575540418 -2.01855463219611 -2.00722281796294
0.733572230702592 0.408380542050388 -1.24210548481051
1.61349324421512 -1.66314326078809 -3.257542105483928E-002
-2.39551528365875 2.25422614058097 5.991937970930489E-002
2.38786482721544 -1.54636739397410 -1.05647198309432
0.502989043858598 -3.37080392976311 -0.270343498109749
-0.989734197324526 -0.940480404717843 -2.03580556422266
0.725054857325924 5.020037041938356E-002 2.20309622686026
-1.54176919370590 0.115557129030822 -8.673681677699790E-002
0.666036502601134 -1.50372511615997 -4.242934349737740E-002
3.12798506148493 2.25065802187389 -1.51170597668199
-1.52854390483337 -0.208544384513644 3.28395206648535
-3.92020697577025 3.12707951401373 -2.70132999991874
1.21724561893741 0.256779424954483 -0.933945590305457
-1.59620008429786 -0.136423429595782 1.14846612920597
-1.61792729727759 0.704965398480718 3.79333416544267
2.22580304511291 -1.92920613881029 1.03245620418975
-5.673081858432662E-002 -3.64474498428986 2.11901788847410
-0.938096218582727 0.421774721835212 0.215922590918600
0.683225839221018 0.499632109434359 1.17843720369385
-1.32359899656035 0.494445885854086 0.709034207574277
0.124563879598021 -0.275604767997458 -0.365685473547219
-0.325978319012974 -0.386682761160194 1.398854702022422E-002
-1.04246679859759 1.23172078549401 8.305687109919277E-002
-0.629419708111361 -6.10981816171744 0.337688256630949
1.67544079948666 0.267057825744218 -2.08872983816353
0.165278089561382 2.16327261004770 0.374875277380200
1.08938916855752 -1.10874894195197 -0.340858451830773
-0.591398635671115 0.918422994049882 -0.778683774306209
-1.27881924820007 -0.766032193204054 -1.57531815213527
9.102607899388558E-002 -0.659975520452321 0.682345780615352
1.17566611410142 0.566063283012768 0.220190260057062
-0.558148960116052 0.353909067209914 -0.360150048447812
-1.34551249222320 1.59536228132995 0.280549991809587
0.611482938626316 -0.692731391112956 -1.71720702339148
-2.889472175493299E-002 -1.56942510293548 -7.497738561304461E-002
-3.89040292137328 0.306093030952564 3.23086744276369
0.272572064502296 -0.373611572775126 1.21304502027939
-1.19332337320028 -0.145445030220220 0.428132325993027
-1.22317467434655 -7.342976038055568E-003 -2.17762907552875
0.403986740449337 2.69264352238467 -2.22077422153458
-1.37931899188349 -2.57093802594927 1.35751615901931
4.865604686447331E-002 0.916633290101426 -0.596517347477900
-0.770892091703451 -2.15224241043859 -3.80237936153028
0.783406603651621 -7.502670128336071E-002 -1.09116148639804
-1.02467015767859 -1.36721382945641 -0.443048291277569
3.15957335213814 -0.795486348180705 -1.73285253354524
-1.72501157851967 -1.33795576052374 -0.523186276970635
-1.07944529005899 -3.59469805096777 3.55038428440340
-0.400830784316264 -2.13422700410951 3.01422064799154
-0.642412274402731 2.95905930018786 0.767712009108534
0.895788815024449 0.897830409733708 0.415387992250766
0.816642982575903 0.712662839447079 0.616708932653291
-6.077311328429406E-002 -0.647229288534866 -0.106756050296970
1.02678301100351 -3.062711165905704E-002 0.573335443055709
-0.471576640561453 0.328943845218829 0.183634602029918
-0.676753635240766 2.04114248011469 -0.961612949240808
0.120253195889258 -0.470036260497860 -1.32029094182285
-0.553478155080604 0.176752307822289 0.476067494054510
0.512275602393234 2.36216166478937 0.306013156181142
-1.63552958871304 1.00876511545985 -0.200639446251580
1.73315176314633 3.967935933356405E-002 -1.21970025589029
0.785308428923928 6.646043186717142E-002 -2.122214866570852E-002
0.599480820763386 0.657388185269774 0.848175153619199
0.156100774954544 0.570852261648154 2.906066770388703E-002
-3.249908889966825E-002 0.565402360327282 -0.483130403401417
0.518004715351220 -1.30304524188819 -2.03232003209350
6.854338036726904E-002 -0.471546133054082 -0.683196937377751
-0.458288785238472 -0.482676022119645 4.226876907538706E-003
-0.166048014815635 1.05270554795582 -1.01628589749015
1.97964830549371 -1.17764285392072 -0.420815839553063
-0.472595906281490 0.995183313685392 2.45999335557801
2.41167966459353 -2.77489808094494 0.990250395202931
-4.843917065576698E-002 0.918337926325096 -0.351726378886199
0.285290065029171 -1.68202391752066 0.350827479045897
-0.145829727612793 1.30666136692904 3.227452737600246E-002
3.20828440832315 -0.386793578929076 -3.41558495480528
-0.121849900414059 -1.68634340939826 -1.03213979323450
-9.049627151582846E-004 -0.758849212065165 0.424445518389467
-0.889378277693139 -0.428553555168007 0.602359523421968
1.13841078664100 -0.798121410184648 0.309534090325954
0.183175548184056 -0.194499848120657 0.144150060496557
7.434206482586513E-002 -0.915485537182015 -1.71174218249177
9.428542134926482E-002 0.758185498536506 -0.551297736446083
-0.289731140194061 0.671173506916642 -0.306420885249857
1.07569660769022 3.83835806973725 -2.76013559213892
-3.05033489937291 -2.566136936141416E-002 -0.352800961159605
-3.455495360305408E-002 0.360663674360508 -0.664709183481779
-0.849535858032658 0.107915122602427 0.963400046417384
-1.18058535565809 0.925524056202479 0.467899633528339
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.179237837350684 -42.9994694474853 5.36030330773801
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.10746181016975 -12.2483605055467 -8.44876781017802
**************************************************
Configuration num. 287
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.125396208980019
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.87285932616312 0.195200271827182 -0.141765224696783
-2.153505494124455E-012 9.97211336122978 0.179602007882521
-9.862009061851509E-014 1.296656091666735E-013 13.8482320240028
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.93202078445570 2.19283467327742 13.5467580786851
3.43919745199824 0.996110887334647 5.27936661252091
1.67957418357168 4.52049383069157 1.75603869185409
4.08990492095081 3.43753566141749 3.49494927303084
0.657448309377824 1.27332773752602 6.77675024785996
4.11284821722439 1.35884256638913 11.7144632363747
1.08240296464372 3.63355184474907 8.65879091467166
3.71249479957978 3.74039337877473 10.3463738466456
1.43681627146676 6.98944431101436 0.112896307397292
4.37358519655527 5.96006277744977 5.20078435304482
0.883806267439185 9.06224369025721 2.14111406878908
3.23342794881633 8.39259692285942 3.78346928555722
1.73040329086966 5.95922766456274 6.72290844989871
3.70790647456388 6.34160343079850 11.8790728891349
0.966286032770156 8.46543837722814 8.32432370882830
3.72277780861650 9.88920098545190 9.43336060529956
6.38113745843901 1.46190538982130 0.115242886414809
8.16219571080201 1.37112476319840 4.39051948005060
6.28546627423643 4.19173331002519 1.34434009877466
8.91523102491221 3.40442017509765 2.05840757549671
6.08532044182452 1.89054724820884 6.53540827704323
8.97104313944844 1.40121334578921 12.3811842077600
6.09059538192665 4.47770082117409 8.59561713831790
7.48325986229890 3.95193543735640 11.2899943877880
5.98680312856491 6.95284452791070 13.6324922813439
8.97066937441581 6.17436792029131 5.17826000210389
5.56533806153643 9.05641729052710 1.95733486997739
8.22010097234419 8.54558994343458 3.28397461111952
6.60524635793792 7.10099815207203 6.62652928584344
8.58206762963764 6.80485798554417 12.2861050691886
6.64563084724676 9.51618895122528 8.61153208512365
8.75062242967582 9.08270758043320 10.4504795325700
0.968500728354875 0.699776888089294 2.06460241127683
3.73523274569454 1.85154675305180 3.93742933560991
1.90735177047070 3.66759477366051 0.377318416976383
4.12687509750323 4.36759894552689 4.89595010551246
5.51085383601340 3.54683649078943 2.67415899607575
2.95095771359936 4.04776195236817 2.57882087565137
2.00296100311745 1.40712112259563 5.93558310562906
9.40070863484385 1.99982952311442 5.60491951587492
0.507073194997815 9.63817495062096 7.30998878434028
4.80691293903554 2.52321789800106 10.7048620536644
0.689009403773017 2.04813760050963 8.19096891425264
3.56788204405172 4.70285209260871 11.6215925037824
4.60300799674108 4.64223771312818 9.25574780162691
2.31539255429424 3.32990565063689 9.66844295502494
2.80288685430548 2.07768593565467 12.1463137764079
0.495668671725991 1.75440586151662 13.0776821712050
1.29732923582434 6.07477996295188 1.52034995485705
3.84258559339222 6.96483486738741 4.03085314960616
1.52223959748504 8.36096479973930 0.792851216149134
3.45049220111877 9.33226834073609 5.07731327640574
4.05581795121441 9.23794913034991 2.62698571065755
1.70334542045237 8.31516255116490 3.34334464149372
3.26631635009873 6.30694940229816 6.32734427276115
0.718486236975045 6.18792739899439 5.41798248956432
1.84067903919386 4.40246002037832 7.15980446219535
2.77070941618877 6.80331792873870 10.5253966221046
1.18320492274371 6.88548134334107 7.92923138399269
3.57948134457318 9.99401337566296 11.0269623354928
5.17322808118728 9.14211521902055 9.17018163436383
2.47242365206273 8.91505298197951 8.83756060611475
2.89751165081141 6.71598745687893 13.2967074264944
0.238701682683997 6.99268386223429 12.8737533039897
6.11770750284439 0.501589038234854 1.41121707155991
8.28612455440928 2.16433029713015 2.95998840544775
6.43351461377490 3.05344983616366 0.212299057568422
8.59755017853002 4.58648980438161 5.32654720336529
0.524503741147456 3.78738124444799 2.70327102434647
7.76363404365127 4.53244931664075 1.86400492851480
6.68534290274222 1.85906444204266 5.08288161820884
4.55447778310720 1.25754448574693 6.40222533612195
6.81506461661509 0.851895937853191 7.49843144155719
8.34339562750170 2.53079831808145 11.3702933358752
6.03296843076770 3.28924578898833 7.46442834546742
8.37259154710694 5.25259911180264 11.9187427072626
9.81582151272786 4.74251125733561 9.03347873063488
7.13260426611752 4.04854671134684 9.65025334497455
7.78062172255844 1.01468315434996 13.3763161802327
5.21608853743523 0.943819434465003 12.9185375265046
5.56801950932564 5.54807813239351 0.694266170688464
8.68348489346961 7.03698969551686 3.72577001970379
5.35257777813512 8.17003110086282 0.636912536270870
8.34972836337536 9.71094359854507 4.44003704931737
9.15495915628735 8.95206065220738 1.89469402970929
6.59345819838410 8.49350199654889 3.03090993454440
8.25702550287574 7.04328814521960 6.41231857896102
5.95500056793276 6.26424147620371 5.47192485647428
6.72520299614138 5.94898546320252 8.04298306114945
8.23043038537574 7.65850448985110 10.9953735869292
5.99405340101018 8.49887426046463 6.78283584749639
9.33032870041422 10.0491904223391 11.7138404434931
9.75034376184816 8.56558051603967 9.27629342977119
7.47156187454297 10.0015901994585 9.89986043537702
7.50105306650173 7.18135170684378 13.5330671408913
5.19781470443117 6.83347502906158 12.2564202874018
7.57729625701618 8.40751409900590 8.43135822724420
1.49358731330523 8.05611102919120 6.57788749424156
9.01888162395955 2.77347910766625 0.679605223181549
9.18740639077020 3.74493490248281 5.40956211444768
3.42625709553260 1.12885348597758 8.54748695813637
3.10577936254261 7.49045899822842 9.97264227741414
1.72408074101789 1.23176055810296 2.01254855383499
2.74186220762599 1.54779598290305 0.716377303883415
6.16863234074214 4.15883423873246 12.0216867262089
7.74275296807308 6.07514854808370 8.61627692008292
==================================================
Total energy (eV)
--------------------------------------------------
-769.645384433115
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.18559726208673 1.03683397853851 -0.249249875761949
-0.434876756961474 -1.27016747026313 0.381527595826487
-0.971296163638153 -1.40023824239480 2.371701829221984E-002
0.710978111509090 -0.475715250455919 1.45348363772166
0.331285859167745 -7.746087808996671E-002 8.663251406724082E-002
3.46487380402774 -1.64395405912226 -0.788506912543063
1.26470303485281 -4.410887666367547E-002 -2.59935116509124
1.23216506412797 0.797593197828213 -1.12125082454709
0.927685121808939 -2.12936467710875 -0.576553437590293
-1.19104186586555 -0.371003598189803 -0.922326117777957
0.522326214123956 -0.859919012512394 -1.03068310233444
1.12513432302417 2.12559304772332 -0.736660546522175
0.550909189795894 -2.74636040295222 -1.25315078443682
-3.26584139892209 -1.00453307324212 -0.488802353232316
2.87987812120719 1.17210096537387 0.770447174999251
-0.383312335087644 -1.53736923734364 -1.84452828421579
-1.38280330982831 -2.17738797357094 -0.510848707787529
0.490737579278968 1.34351557869435 1.91914825656470
-1.83435374156872 1.72174171344795 0.744785872748784
1.07210424128239 -1.06229319926199 -0.877931215097480
-2.13330483098378 0.140051761851564 3.09156583608922
-0.484904075522789 0.211262427059702 -1.88810941751476
-2.47202567821253 -2.03899238874433 -1.22985424638990
0.392574873769501 0.407230536825946 -0.452194395590265
-3.52840632404515 -1.58428372493870 3.10563134900628
3.308678651624875E-003 0.730440268416169 -0.670752562701961
-2.76087787810571 -0.648587416357763 0.300865690179660
1.253618437918641E-002 -0.590971020104769 -1.14037265464322
2.98610243548141 0.626556480773772 1.43881987349602
0.132104746184022 -0.714330981968630 1.42930156174440
-0.547507942228826 -1.04747198637013 -2.38839691407785
-0.940261295140075 2.50481080314297 0.686925066695421
-2.32284916035182 -1.13697108588717 0.327743973322626
0.311059042505432 1.93163587038894 -1.01104116552784
-0.791061342168190 0.899896961656195 -0.827793642622953
0.734898325758015 -0.307864645335011 -1.21257223345928
-0.496708437000884 0.283269436654901 -0.570663656165129
0.774811382208123 0.709267631659965 0.280896147373431
1.34662757400663 -0.113380698284166 -0.766097796373293
-2.85719617842251 -0.835648959822817 -2.28462784407727
-0.588833271926105 -0.572255534519465 -1.03562630783752
-1.36291994500484 -1.11976643838812 0.347865622904966
-0.128428760066108 0.885665863699316 -0.207381465156039
0.330575848080578 0.944207249052825 1.35687304131462
0.457157745867521 0.375701826785054 -0.735172980733092
0.669082519540704 -0.163775714460463 0.420432785740552
-2.12546061715182 1.16255071490149 1.97034899210798
-0.853643111639361 -0.507629044323281 0.452553080368385
0.111576516257176 -1.14403340070587 -1.07338503371426
1.02521361531465 -1.74686962157356 -0.506962527547887
-0.193727309486298 4.64789494999167 1.39356141947998
-0.631926008625722 1.49170472194450 1.28586658104700
0.687733789300340 -0.739396213380174 -0.386838568428051
-1.47896922913429 0.239303214717456 0.138659484250148
0.228929503383229 0.805639912050125 1.04862731183681
1.14885583143317 8.917437522565091E-002 1.02277724134679
-1.52353404968657 -1.03335253029475 2.09211233776653
1.24099019237754 -1.12648669625439 2.72281305886465
-0.452407074176757 0.809074899769526 -0.275682725347044
0.607619777974579 0.996914088088214 1.93277626849387
-1.71813103991393 0.502184517659152 0.364582102524167
0.401635360299019 4.090011401205389E-002 0.468430012339651
-0.173824050984778 -0.606473311668370 -1.15947806988114
-0.729725514480292 -0.940923027443494 0.176042624454602
0.771864576716766 3.26528693954121 -0.645259209433588
0.509326146277905 -0.167192202486535 1.36632142619829
-0.709225140659883 2.154329222095257E-002 0.367561049932628
0.461023060689994 -0.185609943045840 -0.421095040307149
-1.77427906023097 -5.143032224151646E-003 -0.533018694056662
0.796454755098833 0.847802824796548 0.606574897720160
2.70824365434562 -0.186316675369988 -2.51499209945545
0.675600935440016 0.938851081150903 4.811883525536556E-003
0.776907383373868 0.154188655553720 3.148236700335265E-002
-0.555626507029180 1.48145202987117 0.389069807516736
2.662295469418121E-002 0.361022256559825 -1.37090022237129
-0.233142352139386 -1.40174841162457 -0.494588538665926
-1.11031172730741 0.971190314360428 0.224570387752063
2.28534234877192 -0.137528087226027 3.07085671338786
1.31057683973016 -0.681863241944364 0.360767200941810
-1.50137029732760 0.795125228756977 -1.43566181594068
1.14215667927103 -0.344474109123262 -0.106184994161156
-0.277321328353349 -0.392034161992675 1.38813302162794
7.755498997906081E-002 -0.210689792743872 -0.236848959031067
0.367446448817352 1.24353622754261 7.145195209675598E-002
-1.28140784739738 -0.557804535776826 2.43805627998543
1.51971530473374 -1.01432742554978 0.480323441897164
-5.667532223366560E-002 -0.545429407530768 -1.05889797305691
-1.77879549930976 -2.00977683441014 -1.15733644682662
2.73265287991250 0.877710527056449 1.68167743808118
-0.632095001462149 0.236647875088381 -0.210050729429314
-0.707516738516591 1.13960437369151 0.887000003055239
0.239003356267050 -1.78664366028782 -1.70449375650181
-1.20985894610911 0.680413817042448 2.33420804239696
2.14664585645279 3.542885678053509E-002 2.52133903277679
4.19854313582280 2.217068386344846E-003 -1.45990574287615
1.065988431647546E-003 -1.122536865655915E-002 -2.01537193314103
0.141913834096746 -0.797561109555148 -0.356442501582204
-3.765353881503682E-002 3.898812435145284E-002 -0.134107588847358
0.223081110344288 0.590524629309065 1.05451349626132
-0.780952641432765 1.43507285782793 -0.105160551975585
0.348343618441739 0.737238990977574 -8.443696881241947E-002
0.313543718028141 1.27678828939693 -1.11212001335405
2.34141576657458 1.09271763326611 0.102857849542051
0.195529438136078 -0.863609883282271 3.355419683350900E-002
0.895067062734770 -0.438967932122456 -0.526082709675045
-3.14967046491192 -0.546934222249052 -2.12690354629309
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-14.8607809577730 -35.1448605325604 -17.6603560853126
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.97076009749664 -2.99163592704800 -1.31102794082514
**************************************************
Configuration num. 288
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.125396208980019
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.86912268787658 0.201918005619952 -0.133877407001871
-2.139946978802275E-012 9.95709036720926 0.166376362110887
-9.927153563955137E-014 1.372698976928876E-013 13.8647040429911
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.86985773901535 2.27016553848265 13.4934390228629
3.39089660537753 0.967576246290755 5.34030025137125
1.67664807198665 4.53256412257999 1.81160042587981
4.10501268472363 3.45838467253334 3.61210609826424
0.460895226815063 1.33242163734864 6.74688962474453
4.16071555190024 1.32347357379561 11.7188887757845
1.07525343548205 3.71732466861317 8.61476670118190
3.74178614408652 3.82798715967463 10.3703372994675
1.40960548579289 6.99293396351887 0.142208020686392
4.38456746417093 6.03430696437357 5.20745984785943
0.807538575304018 8.98891394455539 2.18212402865155
3.23531174157288 8.48203453766088 3.71866773297747
1.81496492830971 5.91091781596088 6.74402198276282
3.56647242278317 6.35601922629233 11.8290559096321
0.961516833928070 8.45415066292884 8.23075642087070
3.73447419900400 9.78445239066460 9.39871410197656
6.38363548455663 1.40993960571138 0.134393074227012
8.12525683946137 1.34430005455568 4.45413759800133
6.29027416642559 4.23065056334626 1.36801114480768
8.87587670901610 3.34512548063818 2.00769459351248
6.04781706205987 1.83453562426011 6.62431851125124
8.94480461118784 1.39818939249660 12.2988932184424
6.06581294150958 4.34543044778005 8.59039685093463
7.48434450381695 3.94363805667572 11.3407949649968
5.80808734965618 6.83792185980061 13.7276703437271
9.00687989641252 6.26795694349295 5.18754158044075
5.57378942405149 8.99243426174201 1.95157789451681
8.20866734073803 8.49172240875115 3.37092398032407
6.65964294392379 7.12715711676747 6.63272241183875
8.54493464347777 6.81814541623934 12.3370972339655
6.67645450734378 9.49928261623209 8.50463911365893
8.72040002061389 9.13758694800917 10.5637966537437
0.807534267424219 0.691409311223203 2.11890959853612
3.72545533962190 1.92673615605842 4.00771966852805
1.69994300035115 3.79206370248834 0.394078900772168
4.19675105869088 4.45399168086540 4.84013202172259
5.43463628641587 3.72488107997481 2.66503743565703
2.98465420927036 4.10279881683526 2.64549573063059
1.93567241463856 1.46487112448047 5.96383992355175
9.24666961246234 2.01583796555288 5.44848709934994
0.370831642253653 9.67273318429153 7.35551954324476
4.75596619760351 2.51994413109338 10.7372645588760
0.571549479964966 2.19768162176403 8.08523329231268
3.62062844573806 4.66937683045902 11.7242199120928
4.59678677882339 4.69086967824979 9.18880674536259
2.24514202617908 3.27389455568689 9.77752684771970
2.75361426081919 2.01709786499615 12.1690611124531
0.481799982230217 1.80537630256965 12.9775820873470
1.28728594058204 6.07362117534234 1.48093532362391
3.89360737873574 7.04522906520915 4.02811413921157
1.73836782414397 8.58601684081920 0.810571454335938
3.40654737263351 9.27491543257067 5.15134601003610
4.04955488449826 9.18069552339986 2.55243163886832
1.56687395927000 8.31172818629777 3.52088868447885
3.32671093922833 6.35389250472140 6.36894087115837
0.792380332918986 6.14628820989588 5.42364068509724
1.77357534918106 4.38495957979699 7.28213812322495
2.86247166812644 6.71210543740714 10.4762296503674
1.09649816597563 6.92601400977237 7.83103390658299
3.67944542089749 9.94689396932755 11.0641815056560
5.15077108445469 9.12456693781312 9.13746795988049
2.49437715889132 8.86100519948751 8.82273523774194
2.75326321436480 6.59890808342046 13.2981176729880
0.221977545682722 6.96235779926120 12.9045522635750
6.16843672560501 0.567470167175852 1.58621866862147
8.33745962226797 2.12456019536749 3.04322318773392
6.36237941469473 3.05929034300478 0.274566218517768
8.63279368395469 4.73518771266590 5.23903014047631
0.390822114725347 3.71424194194459 2.60548196541548
7.80674358722697 4.63125678746528 1.97133441627695
6.73039745598737 1.68132674924974 5.04853881123912
4.56010388566161 1.29583353155822 6.35996800188942
6.86576472063264 0.899233668820927 7.55071990731291
8.32280559161068 2.50813898097571 11.2978874967232
5.88179056836886 3.25997818354155 7.44487385036412
8.41832903835479 5.32219195770680 11.7549244240239
9.78439039060778 4.86511965698757 8.93685913930701
7.17791914367250 3.95525310220388 9.75176029661817
8.00076332113066 1.06542944466799 13.6367980659974
5.12581477022687 1.07618647389425 12.9260016998776
5.61769324167452 5.47854783874039 0.671844742193440
8.80168991269669 7.15495144228139 3.85891127208075
5.30311963058534 8.13251145316561 0.599821502790841
8.43905398281089 9.71153872512638 4.42933318817131
9.02474854846662 8.83813174473997 1.97337187402591
6.60346527674173 8.47698006906523 3.08282814267076
8.25403361776771 6.92944639930276 6.32273592436093
5.97056989111295 6.28861398435183 5.36083268623341
6.78821877616106 6.00319142335712 8.07458650920699
8.09682365240293 7.82072415181086 11.0615186781199
5.90620541680177 8.53305487136594 6.76801158684754
9.39725474988801 10.0227384008488 11.6778362394331
9.74444880141202 8.56373302372564 9.34865027613461
7.46956132530783 9.93654504262964 9.94390837534862
7.48110004368555 7.03556486528435 13.4710142619565
5.14264882556826 6.96406188215931 12.1789313968187
7.50479138931684 8.25170213025224 8.50007442349623
1.88462977681190 8.06716253136374 5.85234232507746
8.93554905137898 2.95288606944887 0.588353779508900
9.07982413406221 3.71113897402960 4.99958142285985
3.59406720807677 1.25600237324894 8.67996461192223
2.96660984626977 7.44525814222173 9.86809614502350
1.74071571140608 0.949117552987012 2.31196827246583
2.45811179410876 1.25483088844576 0.467367135551435
6.29658584067629 3.90636388724424 12.1900755354108
7.66266910673151 6.30516080790400 8.54429570996522
==================================================
Total energy (eV)
--------------------------------------------------
-768.785424785314
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.951404493841956 1.09696584829588 1.20689994386210
-1.69061091727451 0.804987301270550 -0.308025527100460
-1.77338865941025 -2.26831588774428 0.925533878570714
0.641911986275586 0.304507291555182 -2.34222573602898
2.05887476788677 -0.957728278160260 -0.651893604169357
-2.03904241898862 0.816093488888454 -1.94247476119074
0.879211121389603 -1.60872609714912 0.881746976305444
-0.829886433224963 -1.96009719358792 -1.39955294494761
1.184080232837537E-002 2.57590994681293 0.856111348197081
-0.180312807676577 -0.274920349990820 -2.07125951531564
-0.569917233850275 0.387923822364515 -1.25474469607443
-1.28771784457914 -1.47866705866208 1.09984219187437
-1.90387816550461 -0.124828290890518 -0.328162480001467
1.54500758945359 -1.19100795118994 3.11707527265532
-0.405712435734399 1.71419217198763 4.00578577334064
-0.906373285028870 2.07323651017244 0.293335698544057
0.555072029801601 -0.357722215118553 0.313756053923897
2.28050081947387 -0.188400833301717 -2.20043709918692
1.10072328144589 -0.536255259525177 2.79163224140815
-1.67452825743750 -0.948791715553662 -9.678708794533239E-002
-0.499760369382868 0.856550884854970 -2.70297349863948
0.997009878828062 0.807391373560163 1.03104933907382
1.64062957435600 1.03593763694653 2.22818965468824
1.94723758349291 0.841912705677402 -7.373390851038009E-002
2.39988302443695 0.241460155345107 -3.54465994227490
3.43740780450848 -2.15165388906791 -3.06970080253067
-0.386690962024129 1.48864060442357 0.352557373810668
-0.692864920785227 2.56890923665486 -1.61899523223407
-0.227910953093002 0.529392730063134 -0.149540373630584
0.268002139694200 0.225844021280272 -2.61010673720905
-1.06914263733526 -3.59294210916019 2.12899203258430
0.856105360530834 0.636018325218018 -4.14614511129302
0.945546800400291 -0.691040658072637 0.606046867870812
-0.152079705838389 -0.460279229898332 0.202885548752388
0.820255892765106 -1.95813287646010 -2.44737757664328
0.207502245802490 0.651860382742947 1.62992987328593
-0.233634905754135 -0.723225389792007 0.390655797077046
-1.18192497666396 0.740124338422340 -0.374751648600478
0.757566478506173 -0.785151317679807 -0.554852884689427
0.832656247244663 -0.259935826095281 1.48163982673773
-0.261274285401535 0.919407940692431 -1.57486888848382
-0.594286958859800 0.369266698961641 -0.630982348586433
-0.461074175577591 0.513676571904008 5.841675541439523E-002
0.134631391344711 1.81865763719422 0.624085469173801
-0.115078855397078 -0.262764285461437 0.305792082934571
1.08834000624706 1.52856690964518 -0.640671610406629
0.871710773012393 0.690638019662484 8.235840822428762E-002
-2.86961361819959 -0.513209137494984 -0.287575200016512
-0.151276561618650 -0.294339319232223 0.712904822073887
1.567890386403737E-002 -0.683240006200034 -0.725141916843511
-2.43366966556489 -1.86780411609543 0.447435076850922
-0.629863285643760 1.77343474265624 0.390761400389695
0.394176791967097 0.470161006354707 -0.445330705649816
1.14729775873771 0.856251522674491 -0.902458135702926
-0.182973915861275 0.136305551042369 1.42241718029499
1.61830686865971 -5.566646405154196E-002 1.01281203152348
0.817343651773181 0.629337515290437 -0.618128560482129
-0.505760602319805 -4.052684209164343E-002 -0.336276548435276
0.840883153124775 -0.998108732652758 -1.11523447618769
0.203720795626820 -7.389603403680477E-002 -0.195806145497785
1.37147349638754 2.034439069823076E-002 -0.791093886680954
-0.293387785586630 -0.206729377765560 -0.137045937978145
2.24512813275494 -0.453532202860935 -2.58923733471586
-0.582208763664473 -0.135635482308472 0.646346747970911
-0.631311882171502 0.578583109283482 -2.44275636102622
0.116897056701765 1.07422633319246 -0.756147775497927
-0.271635335557671 -1.75280084243186 6.299198864968573E-002
0.779963034779451 -4.90884370771092 -1.04388396736740
3.00739460580137 1.94468124750918 0.682748237098363
-1.31447631631107 -0.775684325590724 -0.538177726267653
-3.12041254735460 1.30533967036495 2.92799044261717
1.680294570748912E-002 5.120799479740862E-002 0.801220572720457
1.38945428224920 0.332807661279265 0.174142694460699
-0.509292507255914 0.599434138175586 0.977334286353404
0.686772487405196 -6.053444542021518E-002 -1.52440028287316
-0.728585369976140 -2.45077657305767 -0.377684791008025
-0.857012201389279 0.672982343724729 0.486138199145453
-1.78793919296280 1.05947434503987 -2.33921312744713
-1.82978000318199 -0.171084011004794 -1.36745638918440
2.96072964548806 -0.634178187221060 2.51376248045775
-1.08484949506016 0.893364167952491 -0.328290689399892
7.145909894633463E-002 -2.15418434228758 0.300950575911105
-1.656639837072240E-002 1.39115714357221 1.64605585503208
-3.194472645305869E-002 0.308054902054285 0.491414156495167
1.67709270539073 -6.094755834643448E-002 0.293618739623277
-0.220009897093262 -1.21122473965377 -0.215037389145564
-2.19095751178336 2.96730990199217 3.48221788155149
6.872059321906476E-002 -0.122731446721486 1.81568102099995
-0.282921695533763 -0.683290852044802 0.236868939325368
-0.453092506554275 -3.94834405907293 3.01567315661776
1.19812912629660 -0.663122300096941 0.516857513679687
0.697353231466676 0.603153206804364 1.01830064913679
0.705089667479864 0.935665147320002 0.373150131490143
-0.426383440742411 1.11302784665143 -0.630970383312648
-2.49626057055846 0.113042079014415 2.11855281870394
-1.61160278039176 -1.43441499262761 0.683675457758645
0.107801884461687 3.683707215178587E-002 -0.591541112936973
-1.221341301685581E-002 -4.951487839352117E-002 -8.180944010322451E-002
6.973297968719107E-002 -0.166381654682836 0.571294035435427
-1.34241298099045 3.88750134592939 1.02263935430362
4.258658754179544E-003 -1.12095863872762 0.222517150212771
-0.155011076548978 0.876201611478535 -0.577824745940096
-0.498083710800362 0.411069072496763 -0.213246674992278
0.393231525289376 5.263749245810082E-002 0.955322317010170
0.112183470412660 0.231547349234189 -0.263786311727861
-1.29474756273445 -1.06557205114193 -0.453875121875845
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-38.6472468293019 -38.6113779578537 -15.2353410228520
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-13.1020156745059 -2.39496690335082 -3.67184215912850
**************************************************
Configuration num. 289
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.125396208980019
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.86357196468929 0.199358197995131 -0.119862901331169
-2.130766326699163E-012 9.93379080596254 0.152642051984892
-9.952229136336809E-014 1.348152851688987E-013 13.8831419128311
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.84189353561378 2.36275556810198 13.5025158979962
3.40381942090877 1.08106799556239 5.35913103020011
1.57572183362885 4.40379949326783 1.80641184300249
4.06689443320192 3.46801163784570 3.61309819392480
0.474559440124121 1.36489475817320 6.76697802759054
4.14700009279500 1.34315455693078 11.6696178393928
1.04496844876619 3.78042593522173 8.61561592224640
3.66946441275675 3.87832828000669 10.3147713676319
1.44922617610477 7.09399604680202 0.174402738394735
4.38180001803129 6.01293568845242 5.17738832686614
0.754234142708365 9.03224582052061 2.20688382455243
3.18583854215243 8.31885528056723 3.77928406525413
1.80450105811082 5.87118348447773 6.72104019299662
3.53815865276572 6.26864343886865 11.9296281400712
0.906182447732470 8.42512859704554 8.26913285492727
3.66827821848955 9.74404180951038 9.35335433822021
6.51855856853762 1.38243492755263 0.157381410239050
8.14543991899163 1.35471628416610 4.38517219648940
6.28484913558736 4.23648210793772 1.50404965006329
8.87718394026808 3.28945369846724 2.08039611243180
6.00213778088237 1.85781248865485 6.66026346837541
8.95759469826117 1.38422527839094 12.3369322445396
6.07969534588716 4.35788653814534 8.55100776047910
7.47402016005648 3.94755529010497 11.3273053204683
5.76343495098474 6.76900495863781 13.6781759734788
9.14548009718033 6.17889242271259 5.13561380235475
5.55447977569056 9.00937766418776 2.04695991736078
8.19299983897139 8.47528932935067 3.29952320400373
6.66518529084961 7.05708861225996 6.55125630553231
8.47631528887442 6.69561345607161 12.2915153859900
6.61635543540868 9.35411691295189 8.48642728881048
8.68194558066333 9.09989034804425 10.5438258552635
0.736679267015772 0.620320595930081 2.15322659680000
3.74135298564024 1.94592199492550 3.97022201146332
1.60995744772095 3.69938659721362 0.307896755040952
4.25207908710315 4.35916911980473 4.91146847137871
5.42674034636935 3.71284009305595 2.75625851218239
2.95629564978554 4.25089104361306 2.62937561732187
1.92316601717521 1.46850739086906 5.96664850726649
9.27852557548600 1.90601195457841 5.51880273409549
0.315559174309948 9.66025427972340 7.28487103797457
4.59150294307450 2.57999754354273 10.6375262305164
0.493662383606166 2.29935019721344 8.04797358970831
3.84063740336528 4.69077695327810 11.7355130538204
4.51732104561922 4.72037738654087 9.13049482067930
2.22773669212571 3.37074365844991 9.82251538998028
2.76804942388764 2.09129533532845 12.2488024561522
0.380756648460844 1.86734802886561 13.0035483405450
1.35286686311817 5.98775835585204 1.37973042962190
3.97401534882557 6.92064380443592 3.83994832517196
1.55530522790676 8.52395524162133 0.830080595977515
3.39666944631828 9.35115273186081 5.13942356058943
4.04869633988567 9.14241728461511 2.57880384858934
1.51278566561995 8.29641196781196 3.47333898175275
3.33159846043210 6.34934720925976 6.45021441578865
0.824172613588906 6.11640613023703 5.49687222280988
1.87766514377004 4.34372658923675 7.28188494802492
2.95674064291739 6.64817206496366 10.4580122142784
1.10155601788705 6.89383311713871 7.77201454161368
3.75577221099560 9.91639529290961 10.9990686842376
5.13493195816734 9.17645269143887 9.07506222057451
2.41901915984039 8.75683546644054 8.80052544658349
2.70228445372974 6.46357205699995 13.2814555192288
7.810002722111349E-002 6.93093600803649 13.0728744167371
6.34219385829460 0.628618981392413 1.59185664690617
8.43449358653829 2.11918757904343 3.05485934293757
6.36776725798562 3.01404313083559 0.367401872052470
8.58569078751955 4.58565282475575 5.06492978856197
0.462273167197897 3.71321780742054 2.67297454218316
7.79840487945050 4.56093369075323 2.12213210123873
6.67643638130624 1.60078704901455 5.15930697534234
4.47145855745985 1.40813694280415 6.49968582402796
6.92808464890232 0.905169860813281 7.64784619625405
8.15589758370689 2.54144787503244 11.5313983410100
5.93378039799388 3.30920347057150 7.31703678236176
8.50034307285636 5.17743620625631 11.5308961622235
9.69280160352746 4.89623083064192 8.95376187504193
7.03879569926434 3.84233106631538 9.77451374842845
8.05345195076840 1.01450325949258 13.6678475241510
5.19863550307413 1.09786228452521 12.9451962001640
5.49081178797054 5.40755001006196 0.671498721991010
8.75086105908967 7.17159624631240 3.94814069230025
5.33052982985993 8.11800345848650 0.697711041983610
8.55953799134809 9.75772942735423 4.31247308040583
9.10333535280820 8.74712970622399 1.98864534915093
6.63141883161206 8.32032287133901 3.03516060852398
8.25719330363995 7.07733326464643 6.45398496979017
5.96845628742253 6.14363821532614 5.39087127620970
6.67228791274348 5.87069091908258 8.08221891372615
8.04798112627495 7.70437049014460 11.1219859760219
5.99931712191652 8.45024562464899 6.82066036827755
9.44709006597665 10.0226246138623 11.6754134889865
9.77610897442916 8.72705977152445 9.47285973647792
7.40511607102791 9.80764840638714 9.91893198552537
7.31857806049371 6.88567321056928 13.5238584539783
5.00491227789672 7.05129412249247 12.2573530601209
7.70026891368684 8.14374694867613 8.36336094054459
2.03490950145716 7.79527714182652 5.23412892204902
8.97184549057312 2.94857443356787 0.686356269088351
9.24925395338163 3.81639085668994 5.19106754301300
3.34052175614372 0.943617783748481 8.43718045387150
2.54382515229421 7.43578999826047 10.3410493166636
1.31629045077413 1.11255251932845 1.67290756019925
2.53490484393472 1.59998855701562 0.732872560191674
6.28494678465466 4.23163333193405 12.0348198983657
7.72524331977653 6.18270873340757 8.23941531624455
==================================================
Total energy (eV)
--------------------------------------------------
-768.865895012288
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.127035245275922 -4.10234471964241 -0.679406634919086
-2.16411606128730 -0.530691588792116 -0.373045521695560
1.83103943538240 2.05165167454599 -2.15367429699500
-0.228992050077893 1.52844365357876 -2.77897754581781
1.92192996523791 -2.70111804187155 -0.208993626551424
0.175775885158389 1.45905732705976 0.893850712805829
0.346992200420533 -1.19616355271656 0.966397874187071
1.41398530137703 0.386436299277362 -0.384584253757766
-2.46609636530032 -3.34667296705378 -0.992519537708009
-1.45718878633167 -2.01460515857524 -0.435111581033442
0.577508675298810 -3.24091875339120 -1.63589098413711
4.687451252864911E-002 3.41584572988976 -0.165214081488099
0.634734834307689 -0.292759596933604 3.03927733912737
1.90739514834039 0.296315726518485 -0.597658809718618
-0.509234105998847 1.97546611439075 1.26962759461974
-0.824154321216244 -1.22578672760040 -4.568119715165753E-002
-2.11549508169307 0.944266779049633 -0.814895307766845
-0.151425082330114 0.105826755800808 3.90423159718682
-3.234544135685517E-002 -0.699634722515628 -1.05043006839322
-4.267655581927148E-002 1.89587416351587 -0.443805474739286
2.30237013823968 -2.05597480316748 -0.271151605679232
-1.10170484645895 0.344858190335645 0.138108743679015
-1.39207233825065 -0.749093496722827 2.52394114318238
-4.225749991565188E-002 0.840644320403653 -1.08797690286710
-1.38073153795091 1.76692181092360 1.21960195668764
-4.07824019648417 -0.416074646098307 1.42389932138362
0.911928342844748 1.33554253587927 -2.47932818887013
0.568756073177344 2.30451931981798 0.366524482321974
-0.135970885804973 -0.198444049564426 1.03073648113675
0.367638009341374 -0.978792391238752 0.936328117500874
1.62412675030618 -0.532896152261391 -0.660241777685786
-0.578214428927122 -0.299560050865288 0.561594438595138
-2.49615562705940 1.12524822071477 2.79062248149656
-0.485771467853429 -1.09453462675470 0.788058930395341
-0.173832475238046 3.91441460880807 1.81300167769315
-0.550684778422367 2.08179279311770 1.52781790631125
-0.119550425367692 -0.604683977200187 0.291775079479411
0.273618463657167 -0.846285378420595 0.636857872699263
1.15223596322605 -0.130499978677762 -0.545291861045774
-1.69955595025071 0.700685995267291 -1.26924026301096
0.667115488270001 -0.580453128166301 0.394570486583261
0.641448466500560 -2.19569660591471 0.222836650415455
1.911382813560265E-002 0.588544245006500 0.827537229918064
-0.716386261806752 -7.975164865764045E-002 -0.220525941222005
1.39395336847430 -0.808048997162471 -0.540533819725207
-1.75353615059196 0.989191750726418 -1.58479780168442
1.37824351692842 -0.709947532207092 -0.647986863428200
2.01736773435075 0.616986047316901 1.06070232716484
-0.493679674721856 -0.666332619805771 1.43961718798679
-0.139782633974079 -1.09541453462308 1.29510612366835
-7.875129791472815E-002 1.59014110051154 0.742495034201180
-0.157142927740456 -0.250378879834674 -0.981226377553937
-1.51356062573133 -0.153208545673724 1.68123717806808
2.26131195216516 -0.254996221402784 0.347111249812050
1.51010574053059 0.196956923093266 -1.73088000568903
1.32308046946597 -0.419714623731540 -1.81395324424128
-0.224033311019111 0.835583003987692 -0.200763325298525
1.82939203983734 -3.71810698658350 1.49108271360007
-0.262610886095053 0.617924335078596 0.111795887428840
-0.528602573213159 0.529996903024037 0.514241207142335
-0.734635148883251 -0.583689049265279 -0.200616784249138
1.04252685381994 0.554674080529726 0.936899658236493
-6.091185881245899E-002 1.01961067317348 -0.497615262488520
0.275622958366837 -0.125321366071606 0.283816056401800
-2.18512327504417 -2.50781572242348 0.260450318962702
-0.645070798123194 0.549163950713385 -0.639381311847582
0.427714587780938 -5.499706666188904E-002 0.847873630135549
1.66264138930037 1.04779585226513 0.266299829701170
-1.53150458936159 -0.599817566415215 1.18783022659515
-0.862996991946279 -0.271995505859485 -0.659295746665013
0.789119255069072 0.583490881628903 -0.924178650003728
-0.257896087430112 -0.318430243653564 -9.694238160244889E-002
-1.27308381681707 0.223477752552171 -0.970388425330697
0.591456329728306 -1.84733593276092 0.425184765513035
0.634494887171776 1.73383773916048 0.328808580335728
0.575922810700892 2.06663509592721 1.89169144690994
0.237623028904027 4.869364203413221E-003 -0.247466727553379
-0.990605496262524 0.705525871449715 -2.65159086148754
-0.558019055738703 -0.626011021309950 -1.17984958033615
1.08118472653235 -0.191676028878460 -8.289993789206117E-002
7.034645400492533E-002 0.208127163154701 0.319480101115719
0.476087501882729 -2.24898022867864 0.309919609576794
0.516072464042615 -0.369186573222868 0.147556808820479
-0.944775581129410 -1.54865626346447 -0.503467789463851
-0.961801530129725 -0.667962724430551 -0.317389126145754
-0.746490187659641 -0.298890971663437 0.342745577929563
2.25726693462120 -2.06365799644263 -2.03824670677934
0.204091022165477 0.668399273095903 0.874931004681930
2.69808843757873 1.92865765334341 -1.13351139246072
0.491013772168485 0.279402011643305 0.247764573604206
-0.270482774262080 0.543255366444334 0.444543655209335
-0.781401884382374 -0.509688903467368 -0.505020470932337
2.10420143854261 -0.944572566697516 -1.85751559570440
-0.382398452144808 0.741532289816309 0.230395607997162
3.62906548105649 -0.630389776017484 -1.69920021234394
-1.05624250804068 -1.42017864244366 1.421264970468441E-002
-0.912611952692968 0.891881270577018 0.183663300622680
-0.178106556933997 0.269308831823524 0.162447302149871
0.165294601026600 -0.326430645660056 -9.149450231168961E-002
-1.06719717055603 1.12720956630131 -6.367191678926996E-002
-5.068439787895994E-002 1.45157228274170 -0.141459689440004
-2.33216106374569 4.33349520364666 -1.10737043939035
3.39196212380488 2.79555761648191 -2.48778821135582
-0.373644682990277 -0.307914213398991 -0.204281063952825
-0.841750619091485 4.987067290760798E-002 0.867613835496263
-2.45145505188296 -1.60993533190689 0.277336041260548
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-18.2594342450752 -22.9581028657775 -23.3714429394238
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.629033572108218 -13.2218569988200 -11.1577846294958
**************************************************
Configuration num. 290
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.125396208980019
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.85468081627496 0.202726825204112 -0.109382089860572
-2.126904120729220E-012 9.91678463685793 0.122660103560858
-9.945853756804656E-014 1.292072792291442E-013 13.9032878829038
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.87339584426577 2.28207642315912 13.5424057507040
3.43116895618901 1.04393218793852 5.34567996017882
1.57835671990197 4.45531933911950 1.73992974168044
4.02594264876199 3.57868092236441 3.52606399715341
0.569492834717082 1.21765836929431 6.68589235032546
4.20778613508942 1.41417052665542 11.7002349501378
1.04436942790178 3.80325111234840 8.56349066854614
3.63398409691604 3.82281627072748 10.2575914487546
1.37907021835015 7.02753839750862 0.151853695750643
4.30400435262359 5.85277222770199 5.09990964586013
0.760489070334548 9.02290560669454 2.14924174412849
3.17377790949680 8.30805858261908 3.87701330798286
1.82278515471143 5.90881254143739 6.74614527514185
3.57990410436309 6.25826446197708 11.9610976965136
0.938201850696089 8.47389386737767 8.28847733864101
3.58127012231345 9.79917409903464 9.33169259783716
6.44573882723331 1.36123989406135 0.146024968968781
8.16467955581630 1.34380806152254 4.50648115856720
6.30482809005070 4.23819283364823 1.47156755076740
8.82442483277235 3.27416588568166 2.10730182906335
6.03482667827329 1.82641473630814 6.68182549903405
9.01800579552116 1.39313183593274 12.4493370708651
5.96016355667339 4.30875901509871 8.61497421736065
7.40982596910088 3.91149539175146 11.3439788740849
5.76874594876361 6.82915954232407 13.7377375076090
9.11628171191711 6.17320040532774 5.16980625480974
5.54597683966094 9.00998306279931 2.01474923399730
8.22394415918141 8.48743738891471 3.25573135700700
6.79269802151204 7.06249674854543 6.56229284438832
8.51920428308950 6.62938616290380 12.3007829170169
6.60948879093987 9.33404270176382 8.43314689163941
8.67210885664573 9.04519578757841 10.5507360165235
0.705274410310457 0.795774052589199 2.08697567677397
3.64326773356441 1.88371439652629 3.93584633186846
1.73665027216269 3.81681327420376 0.176516400819876
4.07467265372149 4.30660652017456 5.02688467092891
5.38426623359569 3.79334211391003 2.72690355796601
2.98739008898932 4.39409252295883 2.60517059026372
1.98365623190908 1.49508201475152 5.92413784121600
9.22832097475241 1.96477509659097 5.57707071376368
0.276293839982000 9.64238892800503 7.32536396405527
4.60261963001742 2.52883270490519 10.6586167837634
0.630141987052102 2.26740086851058 8.00365419522851
3.87166869810178 4.65209765291989 11.6683856245820
4.48654491555294 4.64591890670322 9.11329085659288
2.16193696810545 3.58390176126531 9.73494490583784
2.92414744204535 2.06468933901190 12.2991260633347
0.417727705494043 1.86475774512002 13.1652181847564
1.35816261289965 5.99832526388124 1.40201272742552
3.78993212944482 6.81494215227458 3.87373902931097
1.43926284427973 8.54569943047149 0.753245953933623
3.38943356922416 9.49372625802108 4.94999819645753
4.13020524210623 9.07186512835564 2.72405812139554
1.62368753752417 8.30101390609357 3.43174212425961
3.25848944762924 6.38449984620171 6.21793186422127
0.866616764063981 5.95029559202316 5.37548159673975
1.86307655394480 4.42509777248997 7.26416858052382
2.91122150220790 6.82420806468047 10.5656286272123
1.13778682844679 6.96202331811047 7.77775115435071
3.70404676197068 9.95787622092402 10.9822572379640
5.06945037496389 9.11867534865425 9.08173928992892
2.49608408387611 8.78655521461030 8.75453970989318
2.69310207159139 6.53441420430250 13.3077236903753
5.134525100870378E-002 6.83051031180634 13.1664873303196
6.37716907642833 0.512644824361876 1.55184789260445
8.40349098022491 2.12498872023082 3.11755327061265
6.44583592855571 2.94418346236930 0.454522821439133
8.57794331769470 4.71082322944199 4.89912595993107
0.337626680681421 3.83306735771847 2.62187037615468
7.75465631961469 4.54252533265668 2.13260336880717
6.65529079894742 1.67089209228584 5.14173920542186
4.52229966011476 1.39495739836928 6.48081920351849
6.88614810121758 0.860230279248660 7.63669924681632
8.12075776361700 2.52464943368985 11.6950099381071
5.99992001290634 3.43551269497256 7.16739019145176
8.49040888163499 5.17968060060090 11.5954986361033
9.65760204413040 4.80647002758473 8.85937415786599
6.93774132620080 3.72230337137957 9.72540008169525
7.97394615186076 0.884088467749014 13.6037692761216
5.23667688463193 1.08119599084592 12.9283055324303
5.53813856945492 5.42431546899175 0.681202639818735
8.66701972579173 7.06688598892140 3.90182342099557
5.38803305417697 8.12687930863898 0.679512872753652
8.51469427598615 9.70687709216741 4.22761581606974
9.10629438373721 8.60195598171458 1.84963088626668
6.65091247729098 8.25943655147852 2.97730149274130
8.40269757823596 7.00629233362377 6.33747075513278
5.90989455948570 6.18580628320109 5.42305730041498
6.77761994995989 5.90276167940615 7.99090235532285
8.07637265994015 7.63606253436940 11.0881659781680
6.04098119924052 8.44666017312083 6.85570814519702
9.39831671109224 0.200159745231982 11.4539731070204
4.454252826000985E-002 8.59026294953343 9.60138080423535
7.28211497003809 9.73223842673885 9.98972867178095
7.35564993605983 6.73809014353828 13.3971377975747
5.03238340274125 6.93234499332184 12.3004664779828
7.66362930191907 8.11494947469187 8.40319417178246
1.92564700326944 7.65394588421835 5.06755688387754
8.68113365296243 3.10008267449939 0.722696270981296
8.79518722519286 3.87813473557880 5.31383532159933
3.17271668502022 1.27085015579936 8.83569625600861
2.58511505515047 7.78719619339780 10.4444327810257
1.65765980240022 1.07913320394173 1.81317289587888
2.64719170584261 1.35389346562502 0.556731851119000
6.22779391506984 4.10733823103381 12.1835550368454
7.58909813091704 6.49742950158719 8.63075849707834
==================================================
Total energy (eV)
--------------------------------------------------
-770.048296237594
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.85489632967782 -4.399438922547697E-003 -5.864055018553026E-002
-0.601151625483176 3.12448212821865 -0.434156851165297
0.362042844546003 -0.256485003985741 -0.454604150763203
-0.706204753439892 -3.01581772145119 1.33500870692804
0.604574187752639 3.12229715908131 1.50818458743491
0.425479986507085 -3.54420565889472 -0.176986787246375
0.517906205620019 -2.76826340336060 -1.31152293784936
1.59239978003117 0.286051260654340 1.54495106949888
-0.646969843949689 -0.788002699796557 0.334740441677132
2.05601055184986 2.84266230046709 1.01720895529767
-0.790869694265757 0.732254226597060 -0.758167998440470
2.56510267384766 1.64812328101861 -1.79924560294651
-1.01099649541829 0.844633184142186 -0.285790317869573
-0.166406332371517 0.130308891214370 -0.917563246112610
0.651125807907914 0.686350015333837 0.919477134587285
2.68497012796615 0.991421618453219 1.02940710944058
0.713834251002574 -0.549445166349895 -0.801126671714970
-0.908416159669240 0.437457386009764 1.460020874359548E-002
-0.210012932157736 -0.308598238341152 -0.137101114492637
-0.322029945647052 1.82250109998551 0.358028190074315
1.28476066956891 1.41794857131727 -1.00542597335049
-3.44282739495387 -0.394970533515299 -0.805009774352106
2.20207061674814 0.439628498967035 -2.71795067326311
0.687497135341248 0.826206594084638 -0.876812546857879
1.46100685065472 -0.972827435881572 -0.193224383805132
-0.702365082282674 0.403709764303122 -2.08250884080041
1.90742073478471 0.104543540067447 0.131832438129096
-0.548194359443698 -2.61893360854921 -0.954381930822732
-1.83332597601646 -1.42183770027292 0.404343859188914
-0.287692067601303 0.174701001529583 -0.108237248483150
-1.11856120701880 -2.27291594972680 1.54278887816391
-0.886389408876325 1.38511875845842 -0.935140736448822
2.15692170241787 -1.47738076055568 -7.611739482641144E-002
0.814559501635342 3.25292389674712 -0.859291586577712
0.302299683629058 -0.345932787855354 1.57861962667352
-9.263412985742819E-002 -2.05329874735547 -1.70314720196074
0.161155499374150 -0.649535133136825 0.507472284494570
-1.72711779206161 -0.802062855650367 -0.513814149328150
-0.338859130868947 -0.835274926653455 9.100381082740258E-002
0.338600876675907 -0.654508319792039 0.394810835934043
0.650694071788371 -1.22337951833688 -0.545368968258777
0.643956982800780 1.09258366198323 -2.26122545498422
-0.107307363688304 -0.687394340331043 -0.666585986513431
-1.31944117194310 1.15285131459423 -0.182849231596021
-0.219013288109818 0.152460289840039 -0.523098768045884
-2.362371561728227E-002 -0.318376803519843 0.502509547801276
-3.45266097904590 1.40821051966716 1.84172079060069
0.682604950023405 -2.859632682609351E-002 0.302823722808428
-0.692547685892340 0.706631966314404 0.953950140849583
0.350615082229651 -0.304181413879237 -0.102387016733148
0.933060156333253 4.020824734149195E-002 -0.354710336452953
-0.205870164444890 -3.06892137846808 1.11091958520429
-1.22261108220550 -6.729901497147885E-002 -7.445955252024108E-002
-1.25446000079460 0.517063149441415 -0.892360027139075
0.442385248671515 0.752686820265838 1.32465603638139
1.48336190064039 0.617222610000993 0.480182700550829
0.329846645412268 -0.605535131396491 0.516247619019898
-0.477192941742474 1.26896083482663 0.611103038631680
-0.203875010735248 -5.546019714544486E-003 -0.677336848206427
-5.938689931221230E-002 0.693750047516481 1.12410229382171
-0.416442746714251 0.823228265881804 -1.13670428355655
-1.33025084486380 -0.164877376599267 -0.445311820245304
0.856461007794157 0.235616525582221 -1.22368610949119
-0.296261336776059 -2.745781794238545E-002 -0.879221276986691
-2.29469018787416 -0.628654409938542 -0.184892563379365
-0.623737881914720 -0.220962480135581 0.416539558316764
-0.595086087539914 0.567252893336687 0.345884567508043
-0.722325623347230 -0.358857434461755 -0.185146539506398
2.10058132482342 3.040555403221476E-002 -0.372777845526343
-0.837254424709789 0.349140953895206 -0.210990249585160
1.27907185538489 -0.151085849355705 -0.326245922502610
-1.35601899556656 -0.717522388943791 0.106203858156266
0.111823764728131 1.03113526666252 -0.400917619555330
0.494465028557832 -0.114076694928203 -0.345863709023266
0.246437293963340 -0.322908227853362 1.52984151820395
-0.504165866735358 -1.54728845417292 -0.126979595656547
-1.91199826078784 1.37993228315459 0.613369655053179
0.580151891164833 0.736066793481510 0.963959284342167
-0.606794434505248 -7.359636005031472E-002 -0.207739319066124
1.06477199120012 -0.128020672778690 0.447787860424075
-0.279730657145067 0.631968594992832 -0.102072413846401
0.550846309476959 0.300631884504317 -0.548093937282335
-0.285241144063384 0.276849029985589 -0.200718801346669
1.088688251950262E-002 1.36785325338769 1.46562429277200
0.171322958942868 0.788395157260217 1.65155473344268
-0.667070765865693 0.360059062686156 -0.101515419529548
-0.754052199987337 0.483684173401021 1.22452618662221
-0.571763709944299 0.402738876004076 0.754781690563465
1.30760055939246 1.14499867510903 1.80814620618690
1.29457929280226 4.040534614322908E-002 0.594529032018222
0.907433097646995 0.202248774779729 0.250088239714009
4.821875621725775E-002 -1.05997580280224 -0.121742618739283
-0.595077217350701 -0.586081590711748 0.674681721914337
1.22443654911823 3.393791793700709E-002 -0.498864444588897
-0.132921014711819 0.325717914415822 0.849004750512789
-0.494954529550608 -0.375735024027569 -5.358946016658048E-003
-0.197480336560286 0.380679543069977 0.178016895497539
-0.730521985347750 -0.515200904822352 0.131153935520204
0.778300375100434 -1.08142680056202 -1.11426671956914
0.429733644007728 -0.668132709268954 0.597409743044100
0.351638483084591 -0.426212551560022 -0.498656676689156
0.736797707742614 -2.06805365432805 0.375285936978195
-1.42398744187091 -0.192020703982853 0.440828109957829
-0.590961514237294 0.389070602992225 0.426794956293262
1.018061748658143E-002 0.171733158464692 -0.164496888461706
-2.62784800459488 -2.04441984990343 -1.63416889575638
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-7.64912325368978 -28.2152340682302 -15.0406447344892
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.774987739949560 -8.57787345331307 -16.9168058564276
**************************************************
Configuration num. 291
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.125396208980019
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.83599684514694 0.203317600574328 -0.107063798603027
-2.126457332206372E-012 9.90320870038022 8.887255594415713E-002
-9.997159549994104E-014 1.283657384838617E-013 13.9292553007085
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.90627141484825 2.23253829458770 13.6873504540983
3.38664672666714 1.16842881468340 5.28800088143741
1.57488902712590 4.51224693121427 1.66674446516385
3.93805022793016 3.52360529097527 3.50761468305181
0.577421654424449 1.24551312236016 6.78051031232728
4.16420422637800 1.42273105804335 11.6980073527891
1.04114613353111 3.68169499658125 8.57099066545681
3.75035576155597 3.82709640849883 10.2760549247036
1.40665843393113 7.00357339159334 8.822889911698031E-002
4.43386976559797 5.92891818422456 5.11148000340075
0.760165760447928 9.05904440454070 2.06998413949392
3.17717649491595 8.24958143491030 3.79654194411841
1.85208907070115 5.94956881965372 6.69155210040299
3.58717995290392 6.26610335389261 11.9266201309985
0.967316827501998 8.52592501509075 8.28376144629728
3.62086227200107 9.85998790052050 9.33089196773389
6.48827878371639 1.34991626974722 0.151532258315399
8.07866178531096 1.44909688762272 4.56972049587354
6.23991363788594 4.24125681125128 1.48673583856539
8.75859206280105 3.33867953038000 2.09657528654072
6.08912448353672 1.91099798698625 6.73427006671736
8.85311121809765 1.31592655681559 12.4643776534518
6.04090903371846 4.27089989604714 8.47508137771928
7.45353792352136 3.88141348121521 11.3004804619078
5.87217185765723 6.83085779786043 13.7093683295491
9.15141856377814 6.18486333054262 5.10917348655170
5.60354276159548 9.01195983024562 2.01483682473768
8.18213306920936 8.43432678203305 3.28285662682421
6.74344256062466 7.03627131500780 6.56973839181615
8.52219824306276 6.50981587025793 12.3142483840069
6.49684079285791 9.25932233668216 8.41772282429850
8.65360623224496 9.05769863848025 10.4096991753174
0.804047225685670 0.770303262910077 1.99142553161030
3.55678720657619 2.04138588115262 3.83697347957232
1.89165907576462 3.84956939343154 0.189387671828400
4.05904731922521 4.25675700782388 4.93942842465660
5.37262138449360 3.68369377540152 2.71758888611713
2.89965652992313 4.30980856302105 2.59398725131696
1.96475725691521 1.45825115118809 5.99091027980928
9.28216203814181 2.02844141901652 5.61299587956410
0.280561981487735 9.58070175057387 7.22742933323025
4.75089791517882 2.55641450284320 10.4913757422051
0.787463225106817 2.05753849811406 8.17809389597804
3.74039170577369 4.68046950300220 11.6965425759201
4.50191075603364 4.62314499212906 9.00649189480918
2.19815075073515 3.61918742523368 9.75976879873325
2.77208852227099 2.15390440818363 12.2714487051148
0.412170141562852 1.76463786275560 13.2312861330224
1.39824050442450 6.10308906152415 1.44594665739566
3.78505450280871 6.75154452830793 3.85464867789751
1.33438232093303 8.47869730011215 0.638816000566026
3.35609366191535 9.42002405754996 4.98654421421123
4.13121578184267 9.02706100994757 2.70474028036726
1.57493058393444 8.39537177256980 3.24781859536564
3.37109146685403 6.40305132583645 6.22572861726975
0.940405905077087 5.89757868081621 5.34117399271392
1.88969572526125 4.37755683392372 7.26674753624876
2.84312815272240 6.86315305582583 10.5828967410436
1.14493718431975 7.05792182248902 7.62262579484994
3.65539330266005 8.649088574851471E-002 10.9216229633628
5.04029464517777 9.15776214951542 8.97955607869226
2.54729323749466 8.94124365666960 8.66797242603954
2.77376326745255 6.66978772670776 13.2782241564558
0.154849700592190 6.77817192999235 12.9412122868723
6.29268687966457 0.482997834258531 1.51763473682286
8.44867706702717 2.17002905791041 3.15727291856117
6.53511206198353 2.97958987763267 0.448915681647156
8.56626310584187 4.69149165709358 4.89179385540451
0.419325120370912 3.89517676026391 2.57434178761804
7.68575321421237 4.65847704886326 2.06853359137448
6.64273851010087 1.55433479619479 5.16786664309944
4.46703045071968 1.35164619868636 6.49131492507655
6.85693146983367 0.988801798056461 7.75669849429092
8.11497963406108 2.53340542193344 11.7552940990497
6.21025938028205 3.45322029463169 7.11624743671021
8.46940327007119 5.04750103512876 11.7280860013006
9.63837093496356 4.86818016354109 8.74541334071931
7.02330448846726 3.82431972840469 9.69195897662120
7.86163398792636 0.701598736529804 13.6312217375644
5.21125107572666 1.13375549742717 12.9702552515285
5.54841211538211 5.35181420482121 0.528795746176141
8.63074841023645 6.99464009879190 3.85981192525892
5.44793257035855 8.15358614496440 0.669479432462899
8.40693707814728 9.68714553928064 4.35455166522972
9.11100449770065 8.59833906576042 1.93387537172098
6.58349640426835 8.26041179968251 3.00246209886877
8.39442729189672 7.01255731230194 6.27657787813055
5.95159340584719 6.18358501203807 5.48387906383060
6.81168549618094 5.89933224156110 8.03439412446686
8.18375698642745 7.62302323505366 11.1481663659609
6.05051103548926 8.52658225377296 6.85855304312242
9.42828834952039 10.0224822533492 11.5056218979440
4.968686660373228E-002 8.41421660429987 9.55043299165931
7.24366907477235 9.79769823093998 9.98273739274303
7.43489672631356 6.70032245027669 13.5128162936578
5.03722578572479 6.83859588350340 12.3447021762297
7.61736599664909 8.24074760577842 8.50646208585221
2.03395515742542 8.07312179017108 5.11735165184336
9.15191188092693 2.75984097444400 0.722865724278870
9.21201999609798 4.03820274852491 5.26459328769463
3.49132623695731 1.27433104052251 8.75660080595630
2.67852316766681 7.74573254890700 10.6456682199700
1.50594383568186 1.25315143209811 2.44877473618355
2.62605392643495 1.51126039808141 0.745756381043321
6.30682995851387 4.04133801882337 12.0947586695943
7.42424324387536 6.47250241994796 8.89806646635201
==================================================
Total energy (eV)
--------------------------------------------------
-770.061835135068
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.416810050920183 1.29735651165998 -2.38831233493039
-0.363499147503406 -0.456695774806664 -2.437054948192841E-002
1.31084477074789 0.222481145874810 -5.085666071015924E-002
1.26868448153645 2.32141658725872 -1.34441780547696
-0.264672069473298 0.296364934644206 -0.114100878132043
-8.292169271637419E-002 1.13511387052649 0.842497263287785
1.14824751092265 0.401541011300918 -0.227250245730694
-1.58648322894651 0.967936267255334 -0.311242624402994
-1.48367185266015 -1.46383926647478 -1.07083860232548
-3.02415192335925 -2.61134897250698 -0.455231754232986
-0.975274982030004 -0.315134420270080 -2.79018338624108
-6.861117147373863E-003 2.38066300124211 -1.55902627330217
0.552750744024373 -1.52546873015008 0.713232113597848
-0.855490461269743 0.458051953144027 0.349961319625487
1.71850109228278 -5.957125855709559E-002 -0.848744110298722
2.33175573198051 0.457851623261678 1.35271990559090
-2.84621093678488 1.27533223188102 -0.258060154607046
3.96297566792303 -2.07844892797630 -1.07411865018473
-0.599357027381205 -0.211989201755164 -1.48363683495867
2.05702944840389 1.87425453659519 -1.03836157613325
-1.88348005178835 -3.02594888996131 -2.82886605274751
3.10375471834098 -1.19387823815553 -0.468011035158032
0.629401350932101 2.51905929538675 2.35114540719227
-0.779136944601317 0.433236138181100 -1.28495250063533
-1.30431498063224 -0.700287622933345 1.86037243577704
-0.180943485749665 -0.367104510955245 -0.457074843757520
-1.68167624892295 -0.883327112135186 -0.559562037791247
0.245306245710752 0.254367260633822 0.618312519438837
2.18406952404860 1.67158766825181 2.21089084205053
0.795005609913857 3.13751479597826 -8.103009201822106E-002
2.53432131772202 2.09625717984175 5.089172613610810E-002
-1.23062439282956 -0.434911848250359 1.92026439671898
-0.253507264954646 4.547705842044162E-002 0.307809487112039
-0.752330670241802 -3.55430920481936 1.91069799955138
-0.710809139091766 -0.987227731753489 0.440464199091641
1.28174115332463 2.61465952478190 0.688790174169863
-0.708862688116973 -0.374816863666703 0.612932508293908
-0.343636560403883 -0.119179276436642 -0.373159935671428
0.636343203788923 -0.109405235145972 -1.01825522056688
-0.860127861898512 -0.670328755356938 0.242749019460413
0.472897903597545 4.886381490671148E-002 -8.005613201317234E-002
-1.08129506752063 -2.00608498744200 1.96249792177496
-0.705745247457053 1.10066580612728 1.842168435395311E-002
3.088880005171302E-002 -0.537006113495692 -1.24996161368758
1.64826195783707 -0.373339608752642 -0.592296308680574
0.592743652541366 -0.273285346494258 0.358771994337206
1.21484375613796 -0.639768852617993 0.208888969418319
-0.723493704359156 -0.751955763087585 -0.130091650383067
-0.550098877401379 -0.317652449616984 -0.100546401639633
0.645333736174660 0.142804867577402 -0.277172013835182
0.403666726848705 2.42680724918060 0.561614731167187
-0.188203478272128 -0.376991972302908 0.350452966194375
-0.119798496758006 0.316190621842534 -0.538776770649688
2.87554686396340 -1.15934424421626 2.36355022635844
-0.575906694466865 0.148863736123050 1.89154668691273
-0.275059087733319 0.441060107370562 -0.357513415684051
-0.447810064578151 1.14819989042306 5.221020485413651E-002
1.52114572311736 -4.55882661872571 0.380565722891015
0.322649134701043 7.544719022990988E-002 2.082556082310798E-002
-1.472820550438243E-002 -0.336963925439926 -0.474901539560467
-2.19441885699988 -0.151068651623647 0.878253523361251
-3.21052904919422 -1.23424579557867 -0.619517674209096
0.281451383221602 -0.107843889707865 -0.592223961671712
0.746882191407603 -0.647009481815297 1.07924604164635
-0.898772915848080 1.55946746347888 0.260850140836905
-1.01509442222878 0.137022804687250 0.553204996152808
-0.117211348020367 -1.47857634151831 0.138910716563461
0.659211504187601 -1.08091754210239 0.787604708212894
-2.03808807833847 -1.19218687053576 0.160699413117236
1.15110673483550 -1.19318595277962 9.918618681505242E-002
-1.70883331596718 1.40925552924284 1.41867022799608
1.65488858179741 1.25646479086339 -0.316484614537062
-0.223686347299824 -1.40578320615138 0.385065070873121
0.413929059905187 -1.46276903223331 -0.400784146533132
-0.303531100719075 0.801930567328082 -7.384163556560532E-002
0.683307571885789 -0.506605861802335 -0.665726970300271
8.310931455236328E-002 -0.809899285002754 3.221957843909980E-002
0.107812814187738 0.401574823999436 -0.237346283258697
1.78742558861097 7.335538809421362E-002 -1.70517940211745
0.500139341999189 0.221845408279734 -0.308578588893800
-0.381389875738581 1.08158031660056 0.599106600293518
0.100541428832620 1.00362156678862 -1.50408114980359
0.172559546931302 -1.50948354401823 -1.50243267087428
-0.312501091804888 0.941999605383938 -0.249339630234538
-0.872336333683237 0.972683671739104 0.769188177015926
1.34635578249878 -0.559830277324913 1.11048966380032
-1.95218159260363 0.382351931779419 1.50380810530278
0.111062491036558 -0.343189579089427 -0.458560344870267
0.561183712653433 1.50184448461496 2.05761662281672
-4.413516941571449E-002 3.242022324078243E-002 -0.582880977825620
1.29908068885150 -2.15342593868087 -0.497062766776866
-1.09116115323911 1.33003620453199 1.15240344818632
-0.734292514272852 9.428837811457896E-002 0.653148555052225
1.16566040315593 -0.756228986436763 -0.508098529219931
1.51147139757630 0.338814383786104 -0.428739499991943
0.779359201468800 0.500438966916911 -1.07902860057642
1.749473339230889E-002 -0.673216966330808 -0.208417699453070
-0.255545503927331 0.169310311739989 0.500493780651259
-0.958653310645634 0.569850747467051 1.33142175268106
-0.642140971751394 -9.080917939310885E-002 -0.264909124786532
-0.143583349441749 1.03642132559324 -0.463764288553290
-1.05121420907234 4.56529289955418 0.121853106127825
0.160568394807737 -6.300594604852365E-002 0.251454716113631
0.493138390810102 -0.600471401352870 0.670386357571757
-1.28467422927589 0.355224141656314 0.464962446631453
-2.01263604754361 -1.95855943216440 -3.03100507545175
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-22.2652109510396 -32.8021360887724 -23.0997250451613
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.99442664859315 -9.51807735235053 -13.1618543283769
**************************************************
Configuration num. 292
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.128052761239820
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.80761418011989 0.203844546274110 -0.111551968035810
-2.127820617859440E-012 9.88580561617194 4.643344062177628E-002
-1.004210873615747E-013 1.385604045457687E-013 13.9587482357235
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.89787580905351 2.25990887649695 13.6892246846432
3.42802089835762 1.08762690463835 5.28917251656679
1.56156876841674 4.50978430384097 1.59596419644901
3.91663098355406 3.56111763372672 3.48892745295151
0.580021543397330 1.32623319699182 6.78320474428259
4.12572263653423 1.50964258271063 11.7221339785682
1.12222709759743 3.69871128707567 8.51982477995086
3.74241166724410 3.90447200056176 10.2029270247237
1.45090069786195 6.96021279799745 5.985314611648513E-002
4.39538107591481 5.89586022568147 5.10179638923779
0.740936756089682 8.99874716566720 1.92992471244682
3.15616196640751 8.35257136976981 3.71088233223976
1.85600298489685 5.89181279256482 6.73357278650245
3.58527340344394 6.26971556346290 11.8596976608226
0.958303903754678 8.58502072928857 8.21016009589055
3.66819683921804 9.91687966521734 9.32249566140406
6.31803997808656 1.34655164615034 0.155567046351604
8.12638428331343 1.35303551709904 4.59934257164322
6.19150257315018 4.25406998652185 1.37025295767485
8.71817119038841 3.38551489650670 2.11058952713551
6.04348676497855 1.84597020240999 6.68826472749477
8.85889132410929 1.23411520473070 12.5283768006134
6.15050668282482 4.38155035185341 8.47890643395142
7.42844463501536 3.90433120085449 11.2664194709441
5.83699337061300 6.73813667385661 13.7172917069105
9.14734807708231 6.13478660047901 5.03474029178143
5.56674651008845 8.92281547819051 1.99798942428181
8.13909257024306 8.44791860564475 3.34505910556041
6.76002252476329 7.04187995698267 6.69144652754752
8.48239094220548 6.55527922376910 12.3101973645986
6.47629396729234 9.32544248155692 8.41946787946260
8.63309344407496 9.07541829153156 10.4901914041592
0.893071870233711 0.740652070363548 2.00545934267705
3.43037584115970 1.96661752632909 3.90181390898666
1.86683624635077 3.80383826109900 0.164126533278129
4.15073772337085 4.30682824092362 4.93315362943721
5.41244327705278 3.60299216041362 2.68480875351723
2.82899169373051 4.24707703159016 2.48955414327474
1.97565316261618 1.45532612887216 5.95036873153887
9.16469061403136 1.92427402184301 5.69418923268348
0.235856869915262 9.57587159078856 7.19994513821429
4.66023540904067 2.57713680935000 10.6892008609262
0.793144288170134 2.08404573795822 8.19867455081538
3.67790579868399 4.68821554532086 11.5967057045397
4.62263096507729 4.62664008814846 8.98598522048109
2.20454010578427 3.60690356944292 9.81672531798357
2.70946284242215 2.20716936058667 12.3385514150053
0.405698268955304 1.57500334032001 13.2435033667924
1.41090692707490 6.16508008736866 1.50880986279721
3.81641855234021 6.79199352028334 3.77789114250479
1.28899600367121 8.52866577238319 0.506297777696457
3.28665218820175 9.35339405587547 5.04307038146396
4.10063979875010 8.98661596870493 2.63249437854802
1.61039138028438 8.34872016202592 3.24822753684123
3.37494638123182 6.31861788151823 6.33445199378704
0.980078063198498 5.99535931238373 5.33197823048153
1.93335603074591 4.39679742273347 7.23042577517090
2.84129433108793 6.84249708515603 10.5199788270826
1.12735341511499 7.09246381527224 7.59580848852060
3.71681532190319 9.144265068760729E-002 10.9371606168800
4.95039832534386 9.06645428800008 8.97178587958734
2.45597326814775 9.06590477774999 8.58944730250032
2.84991890667506 6.59121582801464 13.2145250481504
0.297513145236066 6.60394049075731 12.9055902591246
6.20927527124842 0.561808336478226 1.57592327843920
8.46831308060973 2.27523433164287 3.32607714609725
6.43862338562798 2.88950552792197 0.436761497185259
8.64672378018061 4.62891142185424 4.86136121901718
0.326797359749459 3.84842901676663 2.47954283831703
7.65368091997593 4.68815745050952 1.95724003964339
6.58834816588234 1.65493900647236 5.16450303081883
4.48515256946856 1.44943044994410 6.58742131388759
6.85850120883336 0.918030214456317 7.82188257866297
8.14170287174577 2.42303926391288 11.6776495258588
6.27625804006415 3.55712875110748 7.08069895131695
8.53220016234274 5.04091137522802 11.8389695331782
9.56165947283031 4.76270322742339 8.56269981318069
7.08437505023250 3.88170078469439 9.72418679203272
7.80758497314801 0.756940415564320 13.6548578606198
5.23405301910417 1.17161234061921 12.9101433332945
5.48165224000181 5.35247168219283 0.478829280309966
8.54004371139886 6.95566833992801 3.79131570783086
5.50628643389291 8.05532586014263 0.559442552726062
8.22782500708930 9.67478526282786 4.32405158336392
9.01885958603652 8.73962913764874 2.07151140736301
6.57451456242490 8.25128273502544 3.06682572144048
8.33215451644095 7.00965756015155 6.26545580154051
5.96339797282985 6.17184225092410 5.53219178978599
6.69103076684134 5.90599581232044 7.99113861065500
8.26194964804681 7.64575451573708 11.1431211204256
6.09413990082522 8.47474342581830 6.73095310352781
9.30840380290314 10.0600318194450 11.5087795155290
3.654708037547413E-002 8.50245869618414 9.56268823748693
7.28851672283528 9.79517809624701 9.87158881780705
7.42887738337708 6.69516329329008 13.5471060002089
5.11901225210703 6.70744453478975 12.2148113873660
7.23060272862355 7.95575137572810 8.33376511798832
2.38953854627629 7.45725257764746 5.49335597196645
8.47703079022207 2.82504146131853 0.783713623998238
9.10290080845792 3.85779089537424 5.15673148512000
3.35603629349580 1.28626944130742 8.64649032473524
2.33586753530256 7.65366779617920 10.6003802629678
1.83048384010427 0.855820612377185 2.41785566682929
2.70847125346542 1.69201884012698 0.916885767512708
6.13325965796538 4.08704097562424 12.0741865593669
7.78767934249145 6.05480236670381 8.59628661230009
==================================================
Total energy (eV)
--------------------------------------------------
-770.461617696590
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.67081304093881 -2.21379499298901 0.432963457976065
-1.15215180916906 0.550739985610160 2.26062300181643
-1.48284742751315 0.409597999882226 0.434439614850802
1.21390667890139 -1.41029096257196 -1.27816439141261
0.825920192062805 -2.61762089937714 0.591323582731046
-1.46861840650161 -1.74598043755876 2.13452716494524
-1.49351722378833 0.385323957284616 1.25689459452548
0.246387657035526 -0.832564352157704 7.991851568982283E-002
-0.407692568609281 -0.749785170669055 -1.80423450551174
1.22373704283976 1.29029979844346 -0.492535940145023
-0.219096841717728 0.159200371253989 1.89660698971320
-0.109427705307572 -1.01169184705742 1.09946299834727
-2.10285034490515 1.57724296419071 0.687846060801959
0.619305306391693 0.162042930557364 -0.966078478877261
6.787808227311759E-002 -0.524261408887851 2.01809907666603
-1.63569449704485 -0.622566147540094 0.116785703193712
1.34796377110563 -1.11511952292081 -1.09595203482855
-1.22857326332891 1.08301199232881 -0.519537768457408
0.653330967534202 -2.65943092034673 0.912931277490697
-1.56000935055111 -0.547053802379487 0.291737408752774
1.73355655473125 1.24375180984520 0.741273478219853
-0.843374390560537 2.41629394343183 -0.201865260081442
0.149846070187445 -1.03223106787395 2.187419962362243E-002
1.14875587467433 -1.74596252271118 3.88879625696278
-0.177851995103452 -6.259511802383856E-002 -2.39588996686511
-1.55076413378665 1.45976873306580 1.13532258123282
1.43940640693122 0.625891142952764 -2.03922955275746
-0.469095118201824 -1.77420593102878 0.192243307730913
0.830438387505691 0.162396004719972 -1.41026749006656
2.48664979849646 1.20317155642022 0.938791437715472
0.398390824466757 -2.06898239653205 0.539322921110192
-0.814520531906346 -0.482957408982141 -2.24911031953981
1.91581277348586 -0.159148487120994 1.33081362993272
1.25883640763168 1.26550991425994 -0.378510020877270
-1.28523546981470 1.60319858063272 0.413858838069113
-0.359622687640263 -0.132345324856602 -1.00991366606776
-2.24689114122387 0.503228682914824 0.546707158853903
2.35570559281515 -0.782294452036281 2.14507833781532
-0.207138686907705 7.526817501185069E-005 -9.219403921390665E-002
0.370924930006816 0.505010407696227 0.844486793716558
9.606944519707707E-002 2.27267983654257 -1.48016462547875
6.233855859536841E-003 1.22804815273243 -1.92830708217977
-0.141219503859153 0.935508245967089 -0.457555087072334
0.175697927430052 0.324950216618086 7.927882678420084E-002
-0.330527689812352 -0.432656261763846 0.394525561407781
-0.487474425408905 2.449998469541805E-002 -1.64838550279806
2.63861636870509 -1.35684011548383 -1.59625789809601
3.03533215783790 1.43873966827944 2.01399491978001
-0.151654077213260 -1.20018043061250 -1.14252792131124
5.149866481340562E-002 5.017725338322353E-002 1.93576498544678
0.656477588227003 -0.459729612504565 -0.710396724175772
0.543475682860487 -0.752650734406567 -0.549004516237659
0.581341961220735 1.49738983259327 -1.79751156439908
-0.243238858954920 0.378694878608810 -0.796843161248862
5.875716245004678E-002 1.45322960366364 -0.151492230524614
-9.398463801211758E-003 -2.346996455220136E-002 -0.362373312350262
0.274539511420321 -1.04330911388234 0.713911065989559
0.674392031959036 -0.331192186517411 0.275937929018705
0.949538670852885 -1.25369426462942 -0.404734025017057
-0.249480382874429 1.10402784801938 0.374584028428068
1.58063441959952 -0.156669647652198 -0.742095907454259
-7.941249053744703E-002 -1.856323510442329E-002 0.734123576697040
-1.99871316959763 1.11153447125129 2.63327791988990
-1.09983323968390 5.428199371998405E-002 0.886886817506863
-2.14859148919567 -1.86861696238904 0.623398453617316
-0.425073553529977 0.619332927281432 -1.21075051316868
-0.868949282037040 2.46149828046506 0.497176303012148
-0.766152654493797 0.811732779050786 -0.349062290110916
2.09556346729256 1.02843038224124 -0.637940461534911
-0.202088858119854 -0.555045435840664 0.203701254431449
1.03736703316416 -5.127131637831949E-002 -0.235757057330288
-1.50590470740294 -0.373367904479268 -1.98328096147926
-1.32928630690871 2.41534624101468 -2.77946368684673
-1.15055807454613 2.09069072879469 -0.776789969162640
-0.567029809566584 -2.63844314259003 0.449623315338060
-1.12574747236124 -1.66647125608764 -1.54686272066438
0.813678199618143 -0.357503352529698 4.896968852657219E-002
-0.558764120039833 0.730765936631644 -2.53175966441629
-0.741859671536376 -0.333574356192604 -5.637717117812054E-002
-0.924372744886548 -0.312310568394664 -0.328562677207389
-1.20593619499261 -0.212578863660245 0.844120594056689
1.15269644875264 -0.115386591740468 -7.098349550250955E-003
-0.824387053239208 1.84624523513656 2.16807342830027
0.777118665988926 0.985672661267986 1.52445359782529
1.08606086294425 0.610987076482988 -1.98288837557420
-1.49708571797277 1.516889796603221E-002 -0.833761715542954
0.892223332596625 -1.13059542274232 -0.268947352317546
-1.90241385752047 -0.343665083341632 -0.417421035996086
3.82284184077878 0.339781243550051 2.92703605738064
-0.801521949127144 -0.844582825972647 0.424807560208401
-0.748523377183674 1.54045132558896 0.394247602314295
0.961015208741147 -0.799972945084156 0.513069899791660
0.258774580729927 -0.163708900306962 -0.661225979831663
0.844184980381803 -1.47912442073645 0.452992711924784
1.38229303209161 0.373462109494092 -0.645136594350919
0.853367148903609 0.698009510647300 0.570070463366758
0.761628804293964 0.616225388702576 1.15415661988209
0.375106403269670 -0.448375937916057 0.590499440114345
1.03797237977845 -0.370085490087955 0.333512800205548
0.735600739230498 -1.29512757760022 0.639652685051905
0.483226229142782 0.841812416370972 0.198066062555577
-0.369346705962083 0.586582769582644 -5.427876459972097E-002
-1.88169083616596 0.407790908037968 -0.781201433986867
-0.467532682433406 -6.393765726872876E-002 -1.08406604949169
1.05121528923508 1.901321137354087E-002 -0.659942838238297
-2.77108472199443 -0.768011382569113 -2.03199258672348
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-33.5732891107959 -16.0727137268550 -17.4307944632639
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
5.47893742846081 1.30078414704660 -17.9836499656342
**************************************************
Configuration num. 293
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.128052761239820
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.77060918599644 0.196625557235502 -0.119583177669205
-2.108225990134500E-012 9.87660559865187 2.168802000263287E-002
-1.007134642089514E-013 1.432609051310642E-013 13.9725794727964
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.86347839287664 2.17435866091946 13.6214075864886
3.27603859977104 1.07231530872003 5.37637523665485
1.59891030267417 4.48325039237019 1.56987368592601
3.96691756237169 3.47248971198540 3.42437003639706
0.559689706675619 1.27045337631816 6.81255083054018
4.16104446076158 1.45672182172713 11.7457290206845
1.16204132330123 3.65569486923811 8.46872239098039
3.73823721469704 3.89796006094424 10.1740419910819
1.40102858777214 6.94042333811902 3.575557469395149E-002
4.41470531577117 5.89330749272611 5.08058325277668
0.842575656428413 8.92823974574175 1.91929440397472
3.14424092643856 8.33332721864342 3.72549139368684
1.77362532709271 5.98164062463668 6.74523943054513
3.56495374983911 6.31882074841428 11.8058426037871
0.935354700652082 8.63832098964645 8.14581508316701
3.68289050592376 9.89019689531692 9.32652568218709
6.22162597858029 1.31470995232076 0.120681580438667
8.01508221852345 1.45156041037182 4.62663503698076
6.15128348376705 4.15341969206195 1.33319010300061
8.65539387687437 3.38872607611267 2.14499922056571
5.95482506722568 1.87933039634728 6.69487596921472
8.81183946568085 1.32649288647320 12.5986983340644
6.16655217287055 4.26652258323361 8.46541397428908
7.45697504941710 3.84298255396854 11.3702349996652
5.79497085097747 6.71308438588686 13.6680013074840
9.06541679644619 6.14868967310501 5.06104579162287
5.59803302643937 8.95907602865577 1.90365414899182
8.09672181192221 8.41080406942352 3.36150518513214
6.67845329268118 7.11685563485772 6.65439269212372
8.55742504930534 6.60717806324565 12.3764852084512
6.46378898692062 9.24987369881642 8.34854012980454
8.59208443049902 9.10625844884843 10.4576127153820
0.918953141731956 0.632887553056908 1.91472763834739
3.46125678706599 2.06493450708811 3.98719892766504
1.79728075087299 3.78140793158002 0.108729458335130
4.24712898166470 4.27552517862011 4.86956003267320
5.32670792737128 3.63974704641739 2.56345394479102
2.87077060618979 4.19609367655635 2.51109382837659
1.88802160340130 1.46791410807675 5.89343822887140
8.94387147347343 1.94367522926783 5.85947173930698
0.206435880490355 9.63557649111141 7.07550999612473
4.66920669531333 2.64196683315393 10.6386799474142
0.790123659834330 2.13722446214429 8.16561544767796
3.65725823579687 4.73615130555328 11.5082527803092
4.72122598749430 4.58872843993225 9.07631382689884
2.14194834164819 3.58372280706574 9.66118606748846
2.80939488694265 1.97924674979517 12.3410114132815
0.432727301516782 1.50656419117220 13.3468679256239
1.36544394800266 6.08434897368552 1.45021054750929
3.66525175609172 6.80904083669459 3.90587016101139
1.39861279747756 8.49859618514291 0.438896023194483
3.32063755058103 9.29693866103954 5.03553251256287
4.04580497239594 8.96901399704501 2.46289999216117
1.61591226917439 8.39986578704006 3.21359281803705
3.30906598715297 6.44135343834332 6.20813468839952
0.939752908953116 6.07497056271219 5.35970959550939
2.05125772973110 4.51847241985147 7.29468120841425
2.78101439029118 6.81379792835310 10.4689726791528
1.19122590965626 7.17777504408553 7.63020628325619
3.74164909940322 0.105861915558566 10.9187288316466
4.91894134764076 8.96980712021663 8.93821978994506
2.41261730314622 9.14905808588077 8.53805832278346
2.78736756153167 6.63442670289136 13.2291869838333
0.220048758740614 6.53679692779287 12.9992121642487
5.96379767442579 0.618271105092230 1.59808674367520
8.50864964319545 2.32606087436407 3.34099505663858
6.29518355221225 2.90784590082737 0.297804832700569
8.80270110363299 4.57148394425737 4.83809986263606
0.314130229531789 3.83148074710734 2.32629936491585
7.58707395037070 4.55807534452353 1.88529443776179
6.60752990638277 1.75168788675702 5.21747283595363
4.31409071795197 1.47850529875969 6.57556388027179
6.76732711595163 0.850665716813729 7.65036618432579
8.15471388512597 2.47877079626750 11.6159152786977
6.19274795145187 3.38874587739570 7.20329201076408
8.44507396679130 5.05785295483289 11.8149836652641
9.54040776366839 4.67496576906178 8.45418268244625
7.07221740016035 3.92404013557241 9.68934052984337
7.67774834934024 0.809050028688350 13.6238571918308
5.26536019897725 1.08278689253961 12.8302540066394
5.32283398062314 5.38563684467521 0.595310987405195
8.69525341524930 7.05679499496384 3.76894416395795
5.36600719401271 8.07633528927672 0.461677963730027
8.33483679493943 9.63994492269573 4.42632835648875
9.02047744310206 8.89219547326096 2.11220741136599
6.52347793119068 8.31470852579545 3.08131562455879
8.31613134653471 6.93997579660142 6.31936504601042
5.94084496465633 6.24425170742217 5.52188937521651
6.76781387015439 5.90856709341573 8.02233417046035
8.30400188081439 7.71490181931520 11.2287968835267
6.02420710177434 8.57411660355319 6.74416788422655
9.37568668559135 10.0157475303258 11.6253214922757
9.76510057379095 8.81864856777087 9.25623649626986
7.24775509241542 9.66756579990837 9.86544761972156
7.43058249195361 6.65417831757856 13.5440474153365
5.18257995694818 6.77133544015081 12.1025098466935
7.38787051526246 8.04927478475275 8.32513303202770
2.77724718739211 7.35149171917622 5.76343626540072
8.78875638119544 2.30123941592202 1.13186064334248
8.83890156546705 3.99321609576124 5.66329717272001
3.86013250581257 1.46155177021926 8.85015959012760
2.12874786234068 7.34613429531616 10.5695993185291
1.49446340213150 1.24364182402942 2.42123769101492
2.54005922034556 1.54408404715710 0.690476749634364
6.21576420251235 3.95552487854915 12.1901029810351
7.87051077591304 5.72249239072402 8.07204431536593
==================================================
Total energy (eV)
--------------------------------------------------
-772.314901978181
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.348530839901228 1.08834295256733 -1.735439102413380E-002
2.64123375157931 0.258936276390559 -1.52802332131234
-0.760901603969180 -0.816526663933248 0.171053437444280
0.265420265921041 0.723225482465789 0.561653008041492
-1.68028323503499 2.11968807589113 -0.795287686262203
0.601214010418148 1.706956103584785E-002 -2.49706396514012
-4.32392362440375 3.64716501163589 -1.41317954691723
-1.49694623525368 -1.12217661670723 -0.982042544679857
0.928455829169185 -0.902482842290009 -0.515691405592659
0.524965006317775 -0.732146598346544 -1.86189256701271
-1.68636317306551 1.12863225015177 0.150507077786408
1.22139293882711 1.80655345222310 -3.20360160555883
-2.13288385311950 -1.76779677112084 1.25905495497664
1.05960723083292 5.394388686704860E-002 1.05588824441342
0.389457779258185 1.60194143412877 0.357613316037303
-0.529371864054805 0.667554540014586 -1.44923498855435
0.948400994027141 0.300403231332082 7.181633208891500E-002
3.48586483204953 -2.18649256929614 -1.14910841613670
-1.36118256509581 0.801174944173577 -2.43697547762181
0.727914933536630 -2.90012351961327 -0.917701565550952
-0.468300635202461 -2.22422723669223 -0.118386437487279
-0.281222236804402 -0.667858513359452 -2.58301987658696
0.321586843133889 3.21753066266982 2.83465497209060
-1.69159431665096 2.63863160279443 -1.89194823572813
0.338627880715442 -0.254896831595429 -0.889625918246735
0.368136013827505 0.894513863069668 0.541732464912912
-2.68094215630742 -1.95948889080521 -0.819241612562667
1.29595724158230 4.06264151253056 -0.459660695761592
2.59911723699011 0.418164777174555 1.74630757510590
-3.64891385442198 -1.49978972025356 -2.46555054185393
-4.946491021035014E-002 -0.564558702156894 0.957464761188105
2.34359468481009 -0.221753856572767 0.181796264964578
0.592688330320687 2.31440228075930 0.635424613892834
0.143074275087600 -2.27611594109153 0.656326017778673
-0.270924375742321 -0.272520353182420 -0.256491852727762
-1.670899110186736E-002 1.82193884011845 -0.361346180678546
-1.25380886806432 -1.17707328763640 2.06220754235216
-6.240544809075180E-002 2.282545516773580E-002 0.277899163439657
-2.90009433626833 0.368549809834731 0.597724412129019
2.31933656180896 0.494592760237722 1.11991228400750
0.650102348414850 -2.13324827667227 0.199281250079963
-0.527828726928025 -2.09767484115313 1.21367301513197
-4.318781317803264E-002 -2.46763612344418 -1.54241885694853
-0.263433309621107 0.726273259530100 1.38257160236776
-1.55095313280693 0.585031275111518 -1.05672854159639
4.79624191117408 0.190276186815300 3.37612619139973
-1.37250403457081 1.06591990710648 0.419029381523508
0.833324732418109 1.36350917721393 0.850884317630117
2.282307345854660E-002 0.287311809801178 -0.859119022265324
1.13195462917322 -0.741863626012205 0.555429870070882
-0.607799575711762 -2.542376030892847E-003 0.779750263656097
-2.489126642640707E-003 0.401691333528085 0.339666531328396
-0.187988622288144 -0.296634321206183 1.23619190221977
1.03375102721086 -1.18482823331999 1.29922309748921
-1.86391323579687 3.52301321734567 0.689748292195886
-0.108787432815404 0.140612385073658 -0.142822822726744
0.465540276843192 -0.482861860818182 -0.222843549554678
7.58189098056348 -5.34578697240371 -0.752032229501012
0.781538348808006 -1.91232752350373 -0.859908843097819
-0.348891117541890 -2.551734011242539E-002 0.868472857064483
1.73498579219299 -0.322283397013167 -0.675432491184664
0.913981593866370 1.18051215309883 0.791642461931230
0.472098271954990 -2.391197062900844E-002 -0.799881085637266
3.34023671209752 0.553422728859337 1.80436375849523
7.311664842581839E-002 0.626734776892573 -1.21870124271097
-1.47668500800165 -0.864257640566242 1.60850305160428
-0.306101930511504 0.699774174674223 0.499011074399601
-0.660052642300870 -0.262790178149108 1.06716243187291
2.29715181987530 1.43399306353584 0.261531301656586
0.278658645370403 1.01599714761954 0.338213109828883
-3.01658542880996 0.550219022298989 -0.526432480730807
1.56611759542403 0.250272098609292 -0.913637158899383
-0.754884294636939 1.03540660560404 1.020420012698067E-002
1.46644777757081 -2.51078705467362 1.01050384149847
-0.234640291463668 -0.933248537824609 -2.04791475817035
9.694550289129659E-002 0.422938509779877 -0.410637921196346
0.605625173311469 0.122135591964681 -0.507756269819727
1.50932243716519 -0.662303507757311 2.42827873035521
0.604741290709496 -0.611458662623302 1.881582850117995E-002
-0.283957522827239 -0.581243542486887 0.454103112592591
0.857830454484621 0.174294737100620 -7.871912779606578E-002
0.799681417607460 -3.46074865507713 1.06068795907163
0.872898142055847 1.15875565620856 1.75244034490960
-0.964010276171397 1.99379833761642 0.391242936824312
-7.073397482795225E-002 -0.847291480995121 -1.58420353991223
-1.00938617421788 -0.240414327028877 -1.15939754218719
-0.676513616380770 -0.331406061699554 -0.575040189122779
-2.09983058296516 -0.917867706220086 -1.21814740575027
1.97748150022141 -1.35754662157412 -0.495749662344356
-0.258038438599787 -0.915433206610672 0.103581461301520
-0.525242841445166 -0.884880253920233 -0.847195561557182
-1.37917134837682 -0.328218380969021 -0.933765242230486
-2.30081807480914 -0.100352876044962 3.30055028277897
-0.923775875415170 0.723342647094760 -0.578156933366450
-0.546110313145882 0.514837628319204 0.501539010393077
-1.36354781582336 -0.297558658553355 1.02275837636521
0.314181428067743 -6.610661268426454E-002 0.224374386367963
2.53435527152402 -1.79242191533997 1.24011848129346
-0.541159228883984 0.996871728201053 -0.354746852891407
-1.104014334934489E-003 0.365041283742353 -0.998235945250282
-0.511857673883196 -1.13601770981543 3.352977660620395E-002
-7.61799024191801 6.35777229046770 0.844909721208834
-0.366254166205037 -0.798569309793559 -0.248548370549349
0.972667154734792 -0.728454011362602 1.18246772862077
0.325843389482289 0.127301404674235 -0.564452873345530
-1.61958598563420 0.143608596861386 0.349511990942530
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
15.4200261942162 3.85350542544674 2.00894816663196
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-7.57209951650379 7.22412973020574 -2.16924517535580
**************************************************
Configuration num. 294
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.128052761239820
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.73953032158632 0.195420212153203 -0.121770078677452
-2.110777610243076E-012 9.87025351680573 7.944230117316332E-003
-1.008571406648573E-013 1.437635515468007E-013 13.9822463158316
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.88298791971607 2.11529881081821 13.6125009752176
3.27127850156625 1.04747168731551 5.35057747500294
1.62073000151700 4.46886685504916 1.58839332419391
3.99889281903378 3.51687257544984 3.49328700816866
0.407311527293745 1.28077204661640 6.85792113195779
4.22740852811219 1.46104732768839 11.6441939048433
1.11502518851999 3.68597190785769 8.39836717090969
3.68036868702993 3.89601119286648 10.2091658034579
1.47872934535891 6.89958548765223 8.673632557412524E-002
4.42845264136981 5.88724584266934 5.00198983841748
0.805633009136278 8.99494123450403 1.99146658898078
3.17330820860503 8.36576065238401 3.69656268503627
1.73192573580192 6.01514097091160 6.70243155195963
3.57743281576443 6.34377467097259 11.8213359041744
0.991941026459718 8.72332807939998 8.16353519634028
3.79813897707085 9.85483505569965 9.23158736379070
6.22258700451401 1.32799812305378 6.665324066430639E-002
8.06408264515383 1.44443102303340 4.67031929838279
6.10181276851758 4.12544358383769 1.30225294740157
8.71080633941105 3.31134655429881 2.18101770200886
5.89300495025703 1.80216384438347 6.63873555897746
8.75685613886072 1.29083327878856 12.5320844450789
6.18057552158507 4.30838967436499 8.58971985147111
7.47951374122497 3.88051107692788 11.3579866500043
5.76648386584352 6.66987192681795 13.6262385253747
8.96949816232663 6.15358393130810 5.11927736849721
5.52557009737526 8.89065284432346 1.89099579318370
8.16129889077410 8.49394375906889 3.37005235632672
6.70635376491711 7.11758173012028 6.66698004923392
8.42486111558852 6.53117513096826 12.3559248004015
6.51975422969589 9.28173599092898 8.29543598352031
8.59861599113309 9.07546145965329 10.4696153417072
0.979626145601516 0.794568967960591 1.91170886737777
3.55831405256725 1.95711738008419 3.99853968041643
1.73911961575296 3.73878880104955 9.147146070278034E-002
4.17854027934065 4.35340078676432 4.85742793722873
5.37439702530862 3.68797004140752 2.72278045323439
2.78148959114297 4.09615109504062 2.63020652854598
1.71878438271403 1.38332930397645 5.76343243006626
8.78459604305946 2.00245849861987 6.07800818721881
0.233175213823383 9.52997813604012 7.00971591799570
4.68665289828500 2.58372447141818 10.5907560018347
0.815403200996699 2.10252584058815 8.16660459643936
3.70737070319332 4.84859595933924 11.6139168966445
4.67875743034072 4.56000766908355 9.02800825700298
2.23638580380739 3.47262258426912 9.80142959704283
2.81616586364059 1.99527355222339 12.3275487214431
0.389616320255992 1.58180652126298 13.3533320865663
1.33406270219114 6.03778849961022 1.44476742454284
3.59198853231168 6.82617721318553 3.98646746586106
1.44457293573643 8.48290102057250 0.561371525130693
3.25316796572926 9.40233496541445 5.01905065612323
4.03979001304316 8.89574375652333 2.52383899510121
1.59370351281416 8.28168677346136 3.28885636468056
3.23548684108181 6.65425982216989 6.11763971315595
0.835687196322834 6.03027994845650 5.43096623961351
2.04623547064533 4.59391392856391 7.37753259192169
2.80442780863130 6.90253719140649 10.5018982950631
1.28040269978598 7.20085734984843 7.68046529099849
3.80113732552702 0.155457844980527 10.8246447913965
4.99785212829416 8.81794806147991 8.85035118582782
2.38518349700976 9.30622456580734 8.62262204640515
2.85992329504636 6.70864315022727 13.2819080535835
0.237884132464932 6.61478346132541 13.0817693255291
5.80963704482653 0.592317287500825 1.43736278174679
8.38470489210763 2.38447186793092 3.48466474159874
6.06930924831286 2.96259752686140 0.231347475409205
8.76752789382214 4.59257279081583 4.83033198411004
0.332976034560669 3.89263256675536 2.29132259618405
7.58433641374703 4.51355466820054 1.78955108910895
6.47585718613724 1.80479734441954 5.06878515069236
4.31138108159805 1.34242277302944 6.52357309761924
6.65186562627571 0.905303943185489 7.68027651170511
8.21263913665739 2.48787031976529 11.5756197373256
6.16571161437873 3.33314303230253 7.31046285553830
8.37957364708381 5.14245581820775 11.6598257700786
9.54979882986225 4.69768076912793 8.39400083450141
7.24345519436238 3.90007190927700 9.68315010448626
7.68456640578234 0.908333811924608 13.5729956692553
5.26881033238835 0.961547395986839 12.7614300501435
5.35147973428868 5.46903180928478 0.752448825277625
8.73460943579054 7.04310687572488 3.80455152959718
5.38950358006495 8.11572596629471 0.525558129905817
8.29112858611829 9.76848373778057 4.44962785857269
9.02608145538499 8.84728063420971 2.03074799188071
6.50947474800141 8.36290419269918 3.12911324832250
8.19018739996960 6.93995658168878 6.27252140842399
5.91330679281173 6.23136358528840 5.44432382628705
6.86797633896021 5.70259739006194 8.00590545140230
8.27389169813598 7.70467995708197 11.2622931794270
5.96928799764405 8.54968211993628 6.58616486212755
9.22475584646143 9.98827112631605 11.5464154803680
9.61424979647461 8.73965020369288 9.31678696171529
7.24117840531992 9.71995868764628 9.90413967959668
7.36699871632050 6.69826688477299 13.5550031446578
5.18172842565856 6.79865215206100 12.1468764532874
7.60867297248884 8.18068058464545 8.26138371399102
3.84306030658309 7.18241219568146 6.79087269023912
8.49074207620266 2.45341307219845 0.957648742450013
8.68561996008090 3.80111427466017 5.43470971061883
3.76876890731692 1.21412116479360 8.56456375607744
1.83632424871282 7.65404757193630 10.4875826823234
1.60746054284575 1.02662627076947 2.58393997006145
2.77249760929820 1.47147243729471 0.595984024002788
6.19554965831670 3.88647540254930 12.0811555974096
7.90776199132725 5.85359609050983 8.29585760744194
==================================================
Total energy (eV)
--------------------------------------------------
-772.482431685366
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.339216572359603 1.08139001836953 1.08478454365717
-1.67309256563876 2.77383233488174 -0.573014452246922
0.165425748151218 -1.41060910007280 -1.43986086147839
-1.36675024440987 -3.03528278542075 -2.402348556193522E-002
2.80599804930636 -0.381143272667122 -1.81476380019820
-1.71450719247034 -0.201505939732220 1.39377553375028
0.607423613583538 0.923016723971232 2.88498150083540
2.64889095235726 0.211199528114578 1.22379120871146
-0.997101306602017 1.39713918634220 -0.859599111661180
-1.29559899756505 2.48241368967757 -9.268633691754458E-003
2.92558446136376 0.838756575833880 -0.702650865944683
-1.72075040331376 6.934798021821821E-002 2.05020892187633
0.355305531661228 0.328369224485621 2.34188726774663
-0.585454902518809 4.39168581744409 1.77319338258001
-1.70379393822547 -2.22540554348256 2.06316366131329
-9.712302321468193E-002 -1.06472122859075 9.302178575160026E-002
-1.63851151904067 0.500290841605744 -0.971721607401813
-2.46408099514931 0.810895435511108 2.47167848247458
-0.552166217102068 1.46044168856829 1.64963808157821
-1.93116925063316 -0.302247223435299 -1.74946707058076
-0.256593809326546 2.54427954951366 -1.22676734748711
3.01778733742345 1.46383613526603 -2.53985796970867
0.642034747981790 -1.70440795456104 -0.526735953425917
-1.46436500509705 -1.11349796170380 -2.53703092575605
-0.540105513615557 1.83259125194546 3.42644481284457
1.07557433743200 -0.986918125078240 -1.14436297239915
-5.205143623596768E-002 0.948683784734498 0.538097368616675
-0.880116457567534 0.248310381651264 7.395503394092356E-002
-2.39700531736033 -0.477912541937985 0.230815709314729
3.01948362183182 3.36424486404126 0.630716608744672
-0.105750214685402 -1.04878027984029 1.98030412094230
-2.53521651533488 -1.41965542502913 -0.380375100338279
-0.984744183629352 -1.52979574337650 0.338025964097802
0.641746394090935 1.30572686094313 -0.546976225385425
0.361602926210755 -4.764489675075990E-002 0.847493670195158
-0.385348900571879 -0.344629895696551 0.944917868251404
0.353001959697436 -0.299784496650440 -0.939672039834263
0.646041937956487 0.258210259009673 -0.107122975569316
-1.14291346733506 0.581967021621667 1.03791306784431
-9.910160620769584E-002 0.230829114084791 -1.33392901770937
-0.217644557399158 0.641201899830300 0.224608401006573
-0.441111655761864 1.21112526331649 -0.116990200731265
0.232609116597771 -0.751520894618193 -0.317946435934490
0.218118365158570 -5.44342451675685 -2.22573768103907
-1.99800243755601 0.755518348799323 1.00005812947945
-2.30278755490129 0.345480054027187 -2.25686600593993
0.983945435136927 0.167077568337008 -1.45361416919875
2.087754274198436E-002 -2.220501868754482E-002 0.137705427280492
0.774204731913028 0.178847087368171 2.459299887700085E-002
1.51614449118059 -0.493621880934738 -2.03689853739508
-0.510697990490693 -0.300651951520811 0.662734019011337
0.514615868591566 -3.97493278664792 -1.75326877576226
0.756854055417312 1.05830849095935 -1.10044433739625
-0.255062478120286 1.08334377447351 -0.755294349625745
2.72946637310018 -0.113570381405804 3.82213625994201
0.157572648440389 0.168746694168329 -0.927248493821932
1.35277646569711 -0.315421083992237 -1.01994049659773
-3.83573592933926 3.53725327470912 -0.313070271720245
4.757873454868271E-002 4.176967149624361E-003 0.214437268980736
-0.429170459195866 -1.09472846652555 -6.784357861296265E-002
0.347724228664010 0.349323455156991 -0.211646122160631
3.693729906141654E-002 -0.117635061866302 0.453749311343242
0.859631263731098 -0.393321686642479 -1.02449411315720
-1.29018741298989 -0.648677047717427 -0.349078302826065
0.373215194917995 -0.304753093495038 0.567236503183287
0.935030074830864 1.11672248444164 -2.04906414594977
-9.904028317626255E-002 -1.57211220917660 -0.500328664204354
-1.07911285995991 -0.786149645459500 0.467577979029331
-0.359687668302505 -0.490966874259357 1.35954649750537
0.916673278680047 -0.552010267808694 0.734203814907176
0.157229167545640 -0.578719682154601 1.03265837735221
1.24905953871307 0.921937968688692 0.300171780391333
0.786943667422038 -0.830482803482642 0.565223188467606
0.401932147855368 -0.464742283809972 0.554995022567956
-0.745255124524007 -1.33902406890245 -1.39488702269987
0.766698234022472 -0.915935199534372 -0.178487984298937
-1.27873725101252 1.02012866080878 0.105717224142672
-0.119225208025015 -0.208915246711575 2.02922109891068
-0.996841850593587 -1.36401318346979 1.89674960799414
0.473595731685652 0.277959976907514 0.733882757495636
5.776763527103408E-003 0.457752516041701 -1.43096025676687
-0.788353423893602 0.695426631603798 -0.475365738880245
0.733702636741862 -2.52940773791976 -1.90311592329226
0.564217107090189 -2.12369527102067 -0.830516018758387
-2.66435424397713 -0.329812852389672 0.236725191774497
0.846564390786999 0.408038714093086 -1.28578303132802
2.39132758350048 0.170112138229909 0.257056470840430
7.097202360544984E-003 0.102221513531986 1.06587910733108
2.00560132976067 3.68815993986184 -0.754893286753249
-0.671746767098076 -1.05746792520663 -7.085277713811834E-002
0.459725336285665 -0.915525089238480 1.01212109456820
1.39634556181306 1.70024352568462 2.10519204398576
3.43714197508716 -0.231776426212438 -2.59118400347305
-1.05991307330446 -0.182370737441493 -1.82079645155431
0.483363963113462 -0.337994980697047 0.130644303877381
-1.34289822057747 -0.103083948551904 -0.654275792116489
-0.550503799621649 -0.162967821219024 -0.439085991509167
-1.75838706954764 -0.683804796719707 -0.867789076172162
0.504443276914509 0.248940054808544 1.03306350235180
0.105438058447626 1.09703031860066 -0.254837758090092
0.529416041063430 1.41129661276097 -0.217554526864679
4.25982852599768 -3.25820741435711 0.442486921957418
1.05695978382094 0.891417389602286 0.965624094917308
-0.162919801864232 -0.138369561536012 0.403924704073372
0.235523532314923 0.408760461141001 -9.863983808345021E-002
-1.68593307036979 -1.41756692096044 -0.408961240513531
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
11.6084207463451 11.1032567711624 3.38492065829906
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.7923762890591 3.60327281993646 -7.89915823652382
**************************************************
Configuration num. 295
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.128052761239820
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.71834174921114 0.189253205508746 -0.130052658702584
-2.111021189345992E-012 9.86218022315471 4.250698957329049E-003
-1.014487343057076E-013 1.510105613286650E-013 13.9906048175199
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.96199371516594 2.14135896024485 13.6789981673969
3.17731474126739 1.09601498187770 5.26959782668600
1.64196350160555 4.38634343271466 1.56622613952748
4.01841239207397 3.48299913813406 3.60564845348691
0.448924221716856 1.30204490064716 6.80779013854820
4.13915973379449 1.40443823650927 11.6311244492785
1.15856046808945 3.75825797367794 8.50903997230757
3.67559718578344 3.89904184703431 10.2235276359107
1.45538422821137 6.95336151226212 0.147778484186486
4.34444595547816 5.98901159098650 5.08365719226817
0.830814060032900 9.04802094348547 2.05619287997746
3.13018936715022 8.32408613818498 3.75864601923260
1.76787488966271 6.04818346103860 6.77896698554841
3.61601473717890 6.43070811213921 11.9099473179645
0.945900277196818 8.67034356087566 8.28194267124147
3.84370980981841 9.84933601479998 9.15712451201406
6.14519831907650 1.32342804818529 -6.198744052452202E-002
7.94338504342536 1.51293207966397 4.64125468011582
6.12632078844259 4.17306005277054 1.36160934850577
8.67241096530854 3.30724686177294 2.11891087880495
5.92023668245871 1.87596811658964 6.58870549853223
8.83825209308982 1.37028403214354 12.4751793159546
6.26011284231394 4.24728610116912 8.58516104407460
7.44010425744180 3.85014715417011 11.3337143844757
5.75358667405195 6.71244467611375 13.6991671035632
9.02256694685569 6.10044454226126 5.06792847399669
5.54007800113719 8.90372255185451 1.94539428832601
8.17908869317013 8.50144659843642 3.27864056359072
6.57416052310202 6.98723723795529 6.68620732634918
8.51368628192698 6.51996451380737 12.3580652363846
6.46824036522859 9.22013514740746 8.29112054960982
8.48934728878632 9.00110282320708 10.4299287555182
1.03980396688792 0.761358360099722 2.23692033309597
3.73887618116439 1.95422670751540 4.06492472887518
1.77710867445394 3.70582595223002 0.109767763168810
4.13025882854991 4.36975728796695 5.01252176324323
5.37076168456988 3.74781744129683 2.74361684389503
2.78873678548071 4.05664028246704 2.70236351954234
1.66791694738610 1.51155723932671 5.73965371816316
8.70838321877786 2.03836609633748 6.08024345835962
0.191020083288932 9.49088982151923 7.07088548355279
4.62916622556785 2.60999299566611 10.5861149786290
0.879887500335651 2.09225425605301 8.16814901911583
3.74182747066285 4.76010753250968 11.6101176769306
4.69362661355980 4.65373921906824 9.07453428491536
2.14768725000875 3.52119837672659 9.76034850415441
2.83544294423384 2.04664435486319 12.3735445817288
0.455704733555414 1.61807063811215 13.3539419601800
1.35909729638008 6.02125741877291 1.48988289729743
3.64115479095689 6.73251731228289 3.83348445508796
1.41055014850267 8.48766575588866 0.634598899028707
3.36423613801960 9.33386991113762 4.96024789600452
4.06313669920520 8.91140413296561 2.57921836307529
1.54973557759266 8.28238700251413 3.35567334561750
3.37442752259137 6.62139095223186 6.38015304367203
0.905662041609513 5.96123308686772 5.46297292927605
2.17132931071025 4.48898682119854 7.30753332009384
2.83378832783881 6.91878261471639 10.4871792192925
1.40894336957558 7.22782784510468 7.78927754059823
3.78472936140905 0.108596863758040 10.7563526222592
4.96119271340522 8.67844927357267 8.80784076562123
2.37259516043769 9.39686524898808 8.77449010380428
2.80518178222539 6.68293515285782 13.2578161275883
0.256765997590466 6.57596644458979 13.1195699201863
5.83552548797481 0.508297977468478 1.36196917545937
8.39890190738139 2.55740376725949 3.55908959942014
6.02111248437893 2.98182831192263 0.150690491410252
8.54340338166454 4.56763008039629 4.90985071682156
0.348323519245142 3.92780665173056 2.37835085977813
7.64094848272371 4.52910372961871 1.84268126497602
6.38122515826937 1.84461405451116 5.09558436764808
4.27656541272073 1.33260872219901 6.53925169781978
6.69727433991090 0.908278973084254 7.66801791936233
8.22401193322016 2.54634835716823 11.6708623345749
6.17208556611494 3.32533610574843 7.28559990819135
8.44517044806351 5.12110699581435 11.6060390667854
9.49874607166342 4.74063291813202 8.46579767731684
7.30827717018036 3.70128194489333 9.78433989691318
7.76759517404220 0.930037061114894 13.6165215693634
5.25352847252427 0.828991499863342 12.7404927476868
5.34909738781551 5.49410933895737 0.709398316024297
8.56194114779803 7.00819396646908 3.81082435416738
5.49378027123637 7.96863711989838 0.543773663484959
8.20065414222344 9.80967454966977 4.27748568418406
8.95756880452396 8.91177456099399 1.91198390189983
6.61800599558008 8.44737618146166 2.94567100582962
8.18787219460851 6.93190309574658 6.31156724134219
5.80845461589131 6.33385593075395 5.38555858069892
6.82882432343015 5.82480272278651 8.06558544150712
8.19914002764902 7.68736632587100 11.2894338522299
6.00643273401210 8.49277113624472 6.56030478473783
9.30250217553365 9.99327916998617 11.5163186442526
9.63266560714339 8.62136600404379 9.28201675245123
7.09067502382465 9.74927122274586 9.83492694062227
7.39584438249132 6.70523179869032 13.5404051601546
5.13731841175220 6.73615627610479 12.1899262986471
7.36142048269417 8.00162676569884 8.37892530228854
3.78123016130338 7.36617677960249 7.05005956743520
8.68752051886703 2.44299313040703 0.928838658022277
8.68033593026719 3.93514339480168 5.54214542919884
4.39120891652510 1.24388878520006 8.70023321919844
1.47581709554454 7.83928355556210 11.0106270100893
1.88500492955648 1.27936970392147 2.48273698978929
2.87294308979599 1.43227898609497 0.650210086039999
6.18798926765594 4.07731102103216 12.0497242564579
7.89879431134765 5.83459533873864 8.12740722710682
==================================================
Total energy (eV)
--------------------------------------------------
-770.897653568591
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.789213809981609 -0.646511246705906 0.517824208035380
1.35626720508770 -1.00697059276692 3.55314196986300
-7.632880768016814E-002 1.25708640584550 1.72466681820202
-0.311297811971117 1.16651200210509 -0.525834734085466
-0.806133275998651 -0.662440272191024 1.07231899993069
0.440357677155318 0.201929836510415 4.201289219279242E-002
-1.85519745494548 -0.233750670967764 -1.43343606590994
0.867465711634374 1.05715258524854 0.110695677293469
4.427807220873306E-002 -0.933466322233407 -0.913884294445416
-2.56020066675472 -1.45171761547308 -0.968809173326564
0.703469622266082 -0.772449310854740 3.730496748141841E-002
2.778777022543556E-002 -1.07439127921000 -1.77889387125925
0.886207072592923 -2.48076118059907 2.77532702174734
-2.60261069403035 -2.49120727736079 -3.19664190539293
2.28402568758224 1.68565706498849 -1.08539201976763
1.01713348158002 -0.850505928049935 0.135017946180488
2.97002616408671 0.167786080892054 2.38916030491746
-3.613662650591563E-002 -0.145729308650339 1.86433681516079
-1.35640713816895 0.364378937726671 -1.43701482330792
1.17913460841109 -0.245713936247034 0.533886995698940
-2.41365847285447 -1.89269859967855 3.20683133101388
0.607024076298889 -2.29679641838663 0.554482495676458
-0.881067945325528 -9.847742666942805E-002 2.18652356528404
7.712977065184107E-002 2.31276720122965 1.30219123030110
2.56924783326950 -1.50464747918874 -0.808458752341308
-2.01149785331048 0.821204523207222 1.29156437760720
-2.00285214104123 -0.308990942460776 -4.06723773590736
-0.309988520636435 0.120070096064207 0.607635858636405
2.89936939441649 1.46153285953948 -0.888100649075770
-0.793894105614293 0.966087417477116 0.582473777450892
-0.144936748995820 0.147014524425683 -0.101985370610265
-0.797147468911032 1.92351242946583 0.147321004410214
1.46707087775060 2.25934981959011 0.649589668609743
-0.186382921146389 0.733382801751682 -1.97304427738001
0.426094349594163 0.489286715114241 0.508775412516396
-0.206897087397998 0.454237963090410 -0.613847495402123
-0.301060738459488 -0.641154445884339 0.119537501216137
0.429378194508861 -0.314503589689227 -0.577512586368507
0.674291810101610 -0.471775941958524 -1.03885281088797
1.09648286735092 -0.941604808729322 -1.24049680042265
1.07091848788414 1.69030758143260 0.141721925230089
-0.323695544269190 -1.31865862577674 0.974736645272724
-0.219047563102649 0.495190261287918 -0.925084137881337
-0.746205492028775 0.912576027367940 -0.213648333017119
0.735396829886601 -0.681474391346353 2.416974105118097E-002
1.91777797675881 0.557827074153422 1.08640772290911
1.22468463742734 -0.398524048078969 -1.69471099092069
1.60458933856881 0.265962649485433 0.895353108011587
1.09628313028841 -0.548561468902028 -0.893548318233771
-2.809574991171141E-002 0.795442136379494 0.730703663767532
0.150220723740865 0.667989478655941 0.290748431051359
-0.621742664575504 0.966747925390884 1.35485161210611
-0.387334357063049 0.201508874328486 -0.349906761624372
-6.663465372794507E-002 0.344123072302981 -0.543034648298767
1.21832311442851 1.48300906390159 1.57092011823601
-0.114630827960182 0.516232155583993 -0.940768471604055
-1.08712433261987 1.68286063502514 4.998561544995697E-002
-2.33172101174669 2.19938047456608 2.50571806788399
0.212678712517641 -1.34864572579612 -0.777013722392475
-0.243707386632033 6.805975650624133E-002 1.64901450435503
-0.569878074160188 0.541560060165272 -0.273421763495623
-2.59619620652336 -0.648073414006152 -1.49126936135056
-0.570873618673324 0.541841321128813 1.39004192754608
0.258747753688203 0.158055911382749 0.108508642666259
0.194636384732942 1.92491182900493 -0.951010830315048
9.543923565238564E-002 -0.207431895896860 -2.18213175266600
8.631799232862318E-002 -0.332145328285250 1.56543538447662
-0.732952150469258 4.27719788213752 -2.86466767792166
-0.570590793217857 -1.00899636966709 0.381402432106622
-1.28170997625321 4.559345704167540E-002 -0.485834703265910
1.37460162709142 -0.391130278784877 -2.53161151749613
0.388629484570136 0.932413703208827 -1.26214607789016
-0.628938812166824 -0.756146555084371 -0.764277529046975
0.242216010875230 -0.297733807513649 -0.181901786335360
-0.148951761324096 0.616952459539206 -0.430089573666290
-9.176519298535708E-003 -0.698029167721685 0.137909681094999
0.582331929400675 0.352698822516084 -0.504741887784341
-2.69420180581920 0.991233373188841 -5.01921054935211
-1.83851840327163 -2.043743600336607E-002 0.200997378715189
-1.80876695736965 0.515174295302809 -1.94403672879753
0.333166232196433 -1.87458460633770 0.392906263836060
0.556948835494250 0.681128469976728 -0.671882146641652
-1.18067689726863 3.74577140927578 2.91141126632417
0.627858515572828 0.280503965383162 0.514405111512469
0.399380887313553 -0.217330881550027 0.446462995519996
0.424021021598219 -1.37533646826796 1.27210045703501
0.682753543148712 -1.06505393003303 -0.640816513897452
2.12560838209217 -0.471774182025920 1.03252105030024
0.947609076329910 -0.437554907668644 -0.298469463986092
-0.247515550423968 -0.305715105951162 -0.615334851626442
-1.495523685751165E-002 -0.322008157759807 1.49129477945543
-0.771098919324479 -0.214031251952115 -0.828429361804678
-1.79969631962767 -7.340287974135684E-002 2.81075562275758
2.18827338050084 -1.32763339321212 0.609464822640218
0.167055387530721 -0.754382713471969 -0.411880592819465
1.63859552656209 1.04058724431710 0.692875596746137
0.191357248469169 0.106729300614784 -0.253348041960895
-0.852667677377824 -1.65033695630999 -1.57930881660727
-0.130824741866886 -6.291366587322507E-002 0.580226709101021
0.768957778727982 -3.11186286451467 3.12535996343785
-0.420774454347513 0.198564770439595 -0.121787977847744
3.14380443215808 -2.10382062206038 -1.32536869685267
-1.66340335243539 -1.44817479760316 -0.536617150783246
-0.648220010441048 0.149075927627235 0.153784089165401
9.251192296821014E-004 -1.960430468374668E-002 -8.245319334260105E-003
-0.855344608725548 -0.604092783063399 0.147342759079153
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-22.0789210174972 -26.5402068999698 -2.42842584620548
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
8.33054048941729 -2.52713845476965 -5.31790095037878
**************************************************
Configuration num. 296
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.128052761239820
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.70083037867436 0.169853842751039 -0.139690320263172
-2.110934960165901E-012 9.84632056801841 3.329223834220739E-003
-1.017096532771500E-013 1.545276020029281E-013 13.9940769439716
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.98482351742261 2.19026747515531 13.7401757646839
3.27093967028483 1.06632479307265 5.33470148513893
1.69050801005436 4.37676889330424 1.65310681666151
3.99177288703453 3.48395130683676 3.67068631604063
0.506079482736129 1.29482684792625 6.70650057400353
4.10161995778814 1.31106717143223 11.6260718663881
1.17517172575355 3.75987291622907 8.43510142381071
3.74004672096212 3.94233371722260 10.2657149838950
1.40828173828206 6.90274541256885 0.112352553863843
4.24350177968741 5.96776439213488 5.14673133621473
0.828584285053161 9.03114214763252 2.04329923313863
3.16780869057867 8.26494003506214 3.74459900760002
1.86813942554286 5.96020815435120 6.89648142729804
3.45545471283901 6.37746735171089 11.8309013141582
0.979494891184820 8.64262349581515 8.32916476868261
3.75900927175217 9.79946267934609 9.16564961522881
6.13968613861818 1.28291295118860 13.8770831142962
7.93100832152828 1.55744285624799 4.59524184653237
6.05582535387175 4.24230821135119 1.27694868633616
8.68121857470805 3.32547002581604 2.07809232229774
5.84087106497558 1.81945740253709 6.65612993363316
9.00996060853626 1.24602896912982 12.5233716371736
6.16826786716796 4.29513186069682 8.62090599668029
7.52095019769419 3.87802670306657 11.3406127672128
5.81677750232286 6.77446838065598 13.6406644196127
8.96996064611443 6.17693350992565 5.06256028914793
5.45858940921015 8.95343069451113 1.80511159780678
8.12874509734057 8.45672163569284 3.20416058081922
6.60693296108575 6.91728243380879 6.64520251423115
8.53384388688995 6.54705290255951 12.3486272450376
6.39310829426461 9.19849840342817 8.22702969385663
8.45608197220073 9.03170531608657 10.4625583502106
1.00513998729984 0.834582417957201 2.35845049705437
3.78763060417272 1.97759480523143 3.97744342644277
1.86556097895943 3.76993884035115 0.156033376492645
4.08306932287673 4.36959137840580 5.08677107106133
5.29414154203741 3.78765106648972 2.69235549362721
2.80826013241362 3.97603659937574 2.68205361053324
1.73778850042556 1.56107999815082 5.66658861143385
8.85255854132854 1.96072510297521 5.88528247213130
0.370461616027263 9.48562521292498 7.01588442032200
4.48196825053304 2.49526412268909 10.5897195511732
0.857946530057976 2.26202534742668 8.03213368855226
3.73318055029227 4.88815118367443 11.5871525607597
4.72841329374396 4.65941698657948 9.13137947047369
2.24220684341085 3.53533973315597 9.74626573586084
2.84787438892473 1.97768116586853 12.3844543620009
0.575142120203560 1.60587754642785 13.3617818800537
1.46709001310677 5.91254064186337 1.38729091839709
3.69431332748454 6.76133139482562 3.89830389715759
1.26579668038727 8.45697758736486 0.616827244581606
3.32477283475809 9.33633469242666 5.06885304849020
3.97084028785041 8.99338420574433 2.53999971686035
1.57005798595380 8.32099982308566 3.27960451371212
3.40449741788325 6.64198138545221 6.47235428379592
0.966212146839729 5.98234137204417 5.48339135648710
2.18198192695078 4.49979525181649 7.33665132052834
2.74847837562995 7.01501937312465 10.5539252199078
1.44558479590605 7.16820892126193 7.78191295832261
3.71428921278862 9.84556325347344 10.7856433289391
4.85857440022931 8.66682805015421 8.77595543248493
2.26652457221878 9.43600163816928 8.77258103329111
2.73645302601822 6.71245818350043 13.2072834947469
0.248000079701535 6.49527735416502 13.1140903288796
5.94155154845204 0.580866568379224 1.36920097886387
8.46292331419185 2.48720175977662 3.42037243369752
5.92170506065075 2.85840918888619 0.200739034971615
8.47480254757000 4.63966012337401 4.93497329494300
0.421498076758394 3.82583438695003 2.36449905508604
7.59674582309135 4.52046002921116 1.75285949465718
6.43082107911376 1.75199336361570 5.11067016216829
4.25507287504008 1.40124136570407 6.56503615349287
6.71236141291955 0.802867920424383 7.57688636568225
8.35131037761837 2.49902849174099 11.7194287857498
6.09399326327094 3.36653543015081 7.29383597189003
8.59428014147797 5.02494656990305 11.6608034332419
9.45861277193547 4.81044831010709 8.35644071278130
7.19012132133278 3.67651571283028 9.69778240556780
7.62766288738702 0.931905280610677 13.4483460617635
5.17754931356467 0.747212915091883 12.7221155930330
5.27933933634931 5.44322211291509 0.445743453484284
8.53492433159933 6.96002097139614 3.67588204149627
5.39852306865826 8.07383997976816 0.507327253726937
8.20494660887347 9.82577564857324 4.15595756219301
8.91718647135969 8.86962679375464 1.91744378961925
6.51296367527853 8.37933382738698 2.90676120377408
8.21286413684961 6.83028845072765 6.30793281807829
5.81542176260398 6.21843884661445 5.39093903230438
6.77277931295778 5.76119396416206 8.11147523089388
8.10668804947622 7.58693760608288 11.2228905474672
6.00115542679938 8.44046131478645 6.67106083580931
9.36187161515901 9.98552141196002 11.4634429772697
9.62491382796772 8.53530109932861 9.44485228238159
7.14256660847406 9.67721110673418 9.76958125301646
7.44122484177998 6.60437875951347 13.5768635884488
5.14592133156281 6.72317200414738 12.1873294826500
7.58603322820029 8.12906816774152 7.92820271997691
3.46882650276899 7.67958701697322 6.69347931852522
8.68417185323026 2.40903685541961 1.02794655065796
8.65907136267868 4.03478641818583 5.70783437006231
4.31765934583459 1.31193904394475 8.72878667458423
1.53534137031304 7.37680954095785 10.5655807729330
1.89535338456590 0.915968928944442 2.52677944745262
2.77249031353748 1.51352267809233 0.701995416891303
6.14040966975909 4.16035987967165 11.9434943327578
7.77285712821232 5.99300777849128 8.46506031260273
==================================================
Total energy (eV)
--------------------------------------------------
-772.866075069887
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.58027712332378 0.870164399528557 -1.08914216692219
-0.654512805960654 2.18140754406894 -1.07862386100047
0.225537338354613 -0.519443815109174 -0.845409228185867
1.05434660687489 2.53907219544192 -2.57712136508796
0.855544724492319 -9.923448413787561E-003 1.63139216155259
-0.358153753137618 -0.132489524728422 0.757675313456025
-2.66101284397767 2.39121073175470 2.28097985257830
-0.470850679651858 -1.20008073448400 -0.184217513653628
1.16853838055208 0.160776404210209 -3.192177816454212E-002
2.10225029118880 -1.04526167690955 0.383277035941166
-1.66183131926307 1.70418209621343 0.380808524661937
-1.38798779112345 3.06475341799207 -0.975707482933535
-3.04614993985585 0.355040345187254 -2.11729621263215
2.60775787378794 2.91718582096967 1.59326881148000
-2.09709923936765 -0.586569724106890 -0.778225660417968
1.70825918354453 1.00905372429168 1.02010447622393
0.562618432710681 0.760442862962623 1.77123336868911
1.39640863635285 -1.81452968885917 -0.734877607264203
-1.42190041674068 -2.23136393058239 -0.665303307019056
2.947734914965597E-002 0.476139660481153 0.586554197709136
1.26602903667329 1.12753472734617 0.375928403013107
-5.07931888896959 1.96589420565732 -0.256793951484555
1.56459422200416 -2.26846988075387 -0.184947239547389
-0.153038096982285 -1.94919578590367 -0.800516900313808
5.860267975429694E-002 -0.655364444029736 -0.130816308429472
1.76617568456717 -1.06259904415268 -0.675759264579908
0.328375994887785 0.702496796957521 1.75785767996638
-2.81755491272299 1.36777859921746 1.88370680363623
1.70805627694766 1.61360011298119 0.153853544584975
-2.35129782231866 -2.21647174820114 -0.521145781905132
1.55445631725376 -2.36352139160510 0.645865089344989
-0.543382397233229 -0.691649913845573 0.358129536955565
-3.67732182462336 -2.04272481758856 -1.51613259850594
-1.00965769403012 -3.50523169994479 2.07956388753419
0.260335236193719 -0.719130867092486 -0.302142516357649
-0.803188895781413 -9.423332296857084E-002 -0.785064751254691
9.460055444592173E-002 0.251445909203254 0.154953992180692
1.18921009973723 0.232693189295210 1.14427365826311
1.10399681743075 -0.592966275389677 -0.445417915943049
-0.237710676583675 0.136909674966477 0.112012958854214
0.308999906311554 0.807090920237870 1.13967065582797
0.841335455158073 1.11982420487153 7.396104287748474E-002
-0.641540164537665 -3.36878316098808 -1.90979669007071
-0.273514476600221 -4.38216197951507 -1.19166981871812
-2.23929989151556 0.240354250712390 0.974584139604310
-6.745449098858632E-002 1.00304230375748 -0.593163258917258
-0.321122233940329 0.218622796036021 0.201627123033591
0.331425377995733 -0.438303507841453 1.62371315094266
0.156500120493165 2.45079237335328 0.127765565525231
-0.422594612426330 0.233178927069967 -0.386625937567394
0.863189405212304 -0.373776759543563 -0.918809997410587
-0.136826833662603 -2.73148840347673 -1.11333251458525
0.487864647331837 -0.105196699991275 -0.328006262558953
1.65071525367977 -1.02999392715448 1.34628792322117
0.542463775230221 1.58909701808788 0.346708452249355
-0.539917898148341 0.481316616249531 0.525538433513007
1.16002409474717 -0.876522683986335 6.570844754979922E-002
-5.26083810741329 2.12918935294239 -1.21837145219517
-0.680648482903252 1.71827587531133 1.60523246663317
-0.186870794746465 6.097451616947001E-002 0.637668992297574
0.684406506901788 0.494396699590532 -0.351183891996237
-0.148365029620011 0.222967311238720 -0.506338753991109
-0.315132950030892 0.557299169187906 1.15329535976425
0.985196871969076 0.640699769982163 0.252078901152908
-0.631553235682816 0.265650352694402 -0.388554836478648
-1.04954329040280 -0.269930649807139 0.157633386589374
0.194300808058941 2.29511074503299 1.21801819996010
0.106525779915871 -0.396020843396442 0.470147623704258
-1.69645594230169 -0.277809979689131 0.940850907088096
-0.670365190881453 -3.812806823391160E-002 -0.383997354441513
-1.33046298301792 0.554410311187195 0.600787005134254
0.525504589107024 0.439434557437888 -0.205121401454599
-0.899413290921096 1.29619037290265 -0.540728288636844
-0.729381468236299 1.32812449765901 -0.786246725463928
-0.561955931975924 -1.39310730506798 -0.920652652189669
-0.121670820699522 1.83896834121691 0.456535671634622
2.69847636551451 -0.717041123037609 -0.209726001507378
-0.169272631396333 0.633663292902442 0.671496224376511
2.91799813566092 -1.13783587735082 -0.524930347730724
-0.678095105272162 0.322473193800739 -0.682611401901660
0.758437519771317 -1.04288859113156 1.52759752355778
0.890150058229470 -2.807878425166132E-002 1.16595134413513
-0.260158089007023 -0.900488239384657 -1.26352336768462
0.199535272860825 -0.284615604655820 0.711834853044804
1.84209236957163 0.302963473989448 -1.67361079821188
-0.188960181740525 -0.518145938300064 -0.220875506874712
-0.710566436595682 0.853374179378256 0.510999461595177
-0.108809713741375 -0.205652440434409 0.906772071977325
1.99472178792154 2.70281290355763 -0.650779092863473
7.232472749796899E-003 1.63125499717568 -0.723938072954238
-1.05642841770073 -1.48915324038865 -0.886526570444487
-0.368596672169020 -1.73284806458635 -0.719936169642439
1.95887375801159 -2.776205977693838E-002 -1.91293717440938
0.257835537052923 -0.679359366115400 0.224362488020307
3.742555291109585E-002 0.361064257193307 -0.408643281405851
-1.74255866969785 1.09296054569802 -0.959203805633227
-0.311027835314144 0.553574003189777 1.55534966866301
0.309735488390147 -2.16184638788067 -0.550653386962429
-0.156036849369377 -0.836695965642099 -1.21402298264460
-6.639105625803550E-002 0.625693337958951 -0.715512895539013
-0.884069489453509 -1.18299229835180 0.241432123970659
4.97475805820587 -1.46031111571935 0.190951273510976
4.04940606813482 1.13753005944036 0.846390764911390
0.428555178885783 -0.686491806625228 1.16933830411406
1.11896242708106 -0.295270384066643 -0.100165137937887
-1.41430897274620 -1.27298738164252 -0.829164482845882
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-4.91266644579608 -6.14711755418943 1.78598887739954
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.8547103186404 -0.553704625923324 -4.45487335673063
**************************************************
Configuration num. 297
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.131333741059809
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.68357353900058 0.161393220716530 -0.145942846709563
-2.112304914306576E-012 9.83113432604857 3.126816124939799E-003
-1.012320397701146E-013 1.491329349836557E-013 14.0012630284881
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.05846039138722 2.22864634539025 13.7463579338616
3.33811487886625 1.02764250022068 5.25540354885704
1.60622125477562 4.39088822066276 1.60205745294594
4.03638812718307 3.58316617886902 3.57439374332093
0.701199378833736 1.29135940009417 6.68393104214284
4.11247259557104 1.30551018461611 11.6380997561276
1.08663987546366 3.77265810197212 8.45490147941503
3.60396561624773 3.92425795796931 10.1894388110101
1.48213224089890 6.88989217292859 0.132855242482874
4.28223906511928 5.91462351212937 5.13528978263898
0.770517690461502 9.06961810422979 2.03329732930228
3.18958044711719 8.31906108802982 3.69614619195855
1.78448881922502 5.95060513231915 6.90577657456809
3.49755185033063 6.39906861126163 11.8123559481062
0.996121629164565 8.64969983443773 8.34353489041712
3.72409694477754 9.77002006958967 9.25012078406948
6.15728173160863 1.35872730374414 -1.643780781841846E-002
7.98248214535297 1.47967104419493 4.61207234326341
5.91585729182480 4.17842769212854 1.15067835313921
8.58777139279668 3.32758439400317 2.09386975638593
5.84474009424959 1.79846080737809 6.66928754214414
8.90500360241833 1.22912088127978 12.5163075538210
6.07582347649511 4.28002960765093 8.59427934277646
7.57971337887130 3.83212964731723 11.2919743838548
5.82459168522043 6.70916146063119 13.5424811576802
8.99184490877798 6.20520899952654 5.06365236193909
5.40412220929711 8.99415365935750 1.79125149119426
7.99209371364804 8.55864952178193 3.19787436458100
6.65022434369326 6.92336855722118 6.54198886347378
8.46619056098431 6.48465208166027 12.3878296096957
6.47180954431638 9.09593788762776 8.19664473367999
8.42182632707141 8.98086325459275 10.4999983526805
0.934797880366412 0.783574197609919 2.24884738392582
3.86862287385717 1.97232700711245 4.00977961950582
1.94839963468357 3.77416262580850 0.204322638655014
3.95102500718499 4.35110350267655 5.05920376764778
5.32848733951649 3.83845020715234 2.65279829373175
2.79063514779612 4.05711791249756 2.67482194740623
1.84345296308309 1.53477112020314 5.53880897664882
8.98569766233123 1.90223241146286 5.75917033008174
0.423519159616111 9.55306730005799 7.18070520592585
4.55397602512118 2.50468681808923 10.6392122432822
0.890245549811355 2.28695830976053 7.83313225971530
3.66248338014933 4.70352545853047 11.6657904746332
4.62794979428721 4.67237458041613 9.12029939129712
2.10189469338821 3.67817235022614 9.75420672452687
2.81575173989449 1.96975312551523 12.3314715818461
0.617251480969773 1.53048048977196 13.4613242850187
1.57391783082228 6.03508679875049 1.54273355591097
3.73374048134293 6.84845112366665 3.91788138743253
1.21686774206543 8.46634860979219 0.596104317771402
3.27419806204445 9.20523937580028 5.09974192409583
3.95091022927396 9.14512354497308 2.45169313330018
1.64703978442754 8.29719041801343 3.23253225037311
3.35157922628311 6.56482844486186 6.49686091948691
0.924630132468769 6.10717526887501 5.60164143519137
2.23567522457987 4.49585482504318 7.39749374635535
2.70175876636133 7.01508055885135 10.6168532181175
1.32458468067778 7.17558430513831 7.90155597693809
3.69440334735105 9.83660446627543 10.8829913773324
4.88259912857594 8.71958613897018 8.79582866096536
2.19226486245177 9.62251260233601 8.69112200904166
2.78349504278225 6.75846566750023 13.3039373699897
0.340609066162359 6.44751992576168 13.1559531375734
5.91379297395830 0.669527357881439 1.44569272299033
8.40667790634573 2.46584688212410 3.36593036401228
5.84552583260555 2.92196188478813 0.206688509242723
8.56081769457020 4.65445446069663 4.94542710393792
0.395943742352410 3.76489704868807 2.40200675588726
7.53691913876286 4.61844889112761 1.73827725643096
6.47871885564873 1.74117288941364 5.16841675625157
4.27479570540181 1.36390661024899 6.64572887372382
6.75842145937300 0.776518194242212 7.56675879299880
8.32118169290276 2.50867665266465 11.7033066122708
6.02136847606110 3.28705970977766 7.29805074067229
8.45481425870004 5.05582971051854 11.7874074432383
9.54465377244016 4.88108978754178 8.19579593537360
7.09110086166453 3.80998927571623 9.76206791688577
7.67641312187198 0.893415217746029 13.5710660464693
5.23098397481191 0.801332933497028 12.7476332237043
5.27096740520126 5.35481205827363 0.379767857048834
8.58945243042717 7.05460204174856 3.68482752828735
5.30095233777602 7.99905938299415 0.409254959951242
8.19565808167091 9.76868828729083 4.28207052748977
8.86752569491618 8.88632215751610 1.83200336646136
6.34453069706882 8.29104798596582 2.93317220197098
8.19715079875060 6.97293521419207 6.25752482662544
5.77852128368991 6.03905358475714 5.44835483584142
6.65289646625276 5.86475733090080 7.94786069437698
8.04258770986629 7.51870759969236 11.1692946299828
6.06782728447242 8.33425944260111 6.53468573127611
9.40419019036321 9.86111808965900 11.4381374606798
9.68322871446703 8.47136412164023 9.43443743920997
7.12181440841811 9.65258513833808 9.87677463978096
7.43610225890882 6.68539238181675 13.5624421641461
5.01016530748449 6.79860298519864 12.1608142977300
7.09151913226113 7.91804541271735 8.31076639188194
3.40970706380957 7.56447046757441 6.22996533555042
8.66067081730528 2.58243893537425 0.763256735394194
8.69402734062377 3.93229747676551 5.65480424565011
4.24737310092938 1.15698470076619 8.76218595555635
0.909939897986645 7.10568307905943 10.0366737803801
1.82487158212663 1.28551918258060 2.35286091627688
2.95226618644835 1.63930084804640 0.878229076992032
6.47904339740533 3.91179231892271 12.1333678559125
7.66403837136537 5.85847639674699 8.02278410692163
==================================================
Total energy (eV)
--------------------------------------------------
-770.492126516310
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.649945011718243 -1.86752874736065 -0.470080496361825
1.37502510827724 1.40961935087845 1.09218404638654
0.909973451268066 2.08640134777513 2.90472953809811
-1.40818817980546 -1.62943463802024 -0.316256706638122
-2.03794571729841 -1.72238782057984 -2.40195382481180
0.677074139840330 1.44960635140200 1.73433601031259
1.22563607201535 0.717786764399958 -0.940844597666945
2.50911238239043 -1.00242057444505 3.46545688832986
-0.333400789632761 1.78416212545092 1.88288721532174
-2.28058941362894 -0.196114145430395 -0.444025152558280
0.993501775066380 -2.18808373440137 -0.611479079616967
-1.01940735095731 2.37517210112722 -2.11417733854901
-0.696006909912034 0.276945178047618 2.28687679098276
-1.58375825340349 -1.86494783900256 2.15769430875790
0.145592520405036 0.322543090768718 3.429833092016821E-002
0.760848019748005 -0.692908380868677 0.430558267226015
0.328306179359415 -1.07419218814909 -1.13444890353524
-0.147819041505442 1.42162091000283 -1.18370663703957
3.77762384629667 0.508428604132892 3.80918581843570
-0.308407987805723 1.91759483972485 -3.77732060030794
0.945019529624687 -0.912426053993066 0.321649429517498
1.31056254987578 0.659048312105291 0.539499790534110
0.630433448123231 -0.608434899251317 -0.538111686695958
-0.698030891975887 -0.258082142763349 0.372062892417194
-2.10905907935705 0.391200799489783 2.03754609512190
0.673946262071887 8.961718383525599E-002 -1.32795180024371
0.368485254207823 -1.78519549760963 -1.94792669498556
-0.208800716241773 -1.80993659243559 -0.116137454212344
-0.871625427358992 -1.68905586958616 -0.784668745886204
3.22795549173054 2.30095086526149 -0.270468990921390
-3.66846967526007 2.83357064739506 1.19354827265107
0.129247963109788 -1.53017619108494 8.957576655747139E-002
1.94729950086616 3.15298127102145 0.607080558344985
-6.488402488247881E-002 -0.205254593537988 -3.635590426209045E-002
-0.105563413498482 -0.348251740337372 -2.08547456083785
-3.923916127253656E-002 -0.130253890175042 -1.27454695010800
-0.311350690901549 -0.120299681429165 0.389407030005860
0.680617664407979 -0.208095103769574 0.369098844919991
-0.491018839795740 -0.635970675007147 0.496955280468266
1.47986702831713 0.265667549616639 1.69267980932830
-1.44976650563462 1.47934486587608 -2.08688004602095
-0.645420443111762 1.80130143759261 -1.26911601165578
0.404029851735553 1.02299913782953 2.66111534333103
-0.652679779766532 0.991912642506433 -1.40560219926700
-0.954005959066906 3.303639135634361E-002 3.405229125323107E-002
-1.00737736094076 -0.590196825941843 -0.178112417459045
-0.453094168859247 0.405414301108055 1.12203212356756
-1.48688195106539 -0.398495444956609 -0.292622368079312
-0.401683203666815 -0.646691747806534 -0.844301213737266
0.861168598322294 -1.44729986233522 0.772784654694525
0.791223131508650 -0.410715031769783 -0.276490219350313
0.689692205517083 -4.791563668355683E-002 -0.421406805379768
-1.09676903986236 -0.818914285044662 1.44994403584546
-0.775453545646632 0.134634097983574 2.801566652870808E-002
1.43228757484689 1.49305486275919 -1.67453163027423
-1.21977982814807 0.193022949682808 -1.86625257064523
-0.102526863002131 0.297573386865541 -0.213350576081770
-2.15967934358742 0.723775480357822 -2.11670264773902
1.13061559790131 -1.84825849451129 -0.791754487184363
-0.691377032566080 -1.70303424433409 -0.994959006257371
0.809051632751340 3.005775873022569E-003 -0.833134879790164
2.17070480713991 -0.136533797402514 1.12010327602799
2.53584498459206 -0.512054401569717 -1.84767985247323
-3.77006239799772 -0.465693532700484 -1.80958713744046
-0.182951856920645 -0.375225220179431 -0.339218956704340
-1.80558683267823 -2.44967339540508 2.35351082666926
0.187198510081350 -1.24778753827806 -0.768700651748708
-0.151247568222055 -0.857207293411397 0.926783185522363
-0.649256382209402 0.337210730781988 0.150786464187759
-1.43723962052154 -1.92955611421750 -0.714271149508352
-0.372889515116964 0.448771894097164 -0.407207793291712
-0.769168612669302 -0.328766505113753 -2.31682488433104
-0.533941401647801 -0.265751531195579 0.141527649875922
1.37491357113564 -1.61995523191353 -0.484132661947627
0.190622295948721 1.05555028077959 0.811486232975954
1.00767970719430 -1.11482947967034 -1.35032502572184
-1.14010306683832 0.638285839695360 0.349860384347520
-0.137921068167954 0.623773410037886 -1.93148419972338
0.793846248404729 -0.266601797633597 -0.631608728531714
-8.553308329985106E-002 0.824403103139211 0.359494681259248
-0.396695719309735 2.56864950449065 -1.35520478776686
7.323604417685579E-002 0.500402874981180 1.10625949334312
0.587378665455577 1.47079161017979 1.87485486758129
-5.729348669079765E-002 -1.71078638917329 -0.761383834153635
-1.35571592141298 -4.886145388774042E-002 1.63049299305670
1.85931263090954 0.574099291308770 -5.475638616616080E-002
1.38162829190593 -0.282570719642169 0.197529673278744
2.93319780329292 0.537691701571888 1.00093358005586
0.825741436663632 -1.27253233774855 0.291310066548959
0.687925440811153 0.322189760892645 0.501900782379658
-1.80155236721031 2.95355698283181 0.473848573042263
-1.17817817304919 1.62191003764328 1.95030090504763
0.117425136562081 -1.67474041430357 0.991084079258176
0.404671079952967 -0.247223891793615 -1.26512816970197
-1.17781692156750 0.208246413702457 0.843205000975964
2.11807372506340 0.565307997207941 -0.663530094812727
2.68471093954491 -2.43061174613419 1.00778778976508
-0.377607825214229 -0.753279139211600 1.06419751658286
-0.364564143038737 0.260271287315838 1.22241399626141
6.585428393650394E-002 1.40894371459045 -1.21679839802917
-0.181935276110149 1.03695057334329 -7.478768345157551E-002
0.756881205120826 1.55067549718063 0.336388259529704
-1.90061827793993 -1.33506016345647 -0.236631376894011
-0.763854639229193 0.124703576761439 -0.807829654204793
-1.80257151200672 0.157648479135091 0.723308935518616
0.283814952577221 -0.623065414166388 0.687176506377331
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
7.83121364149245 1.65174142097401 -11.9055201000157
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.10818738789681 18.4294071628909 -11.6894689980984
**************************************************
Configuration num. 298
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.131333741059809
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.66382873559047 0.165436457712451 -0.140357883944441
-2.111724245556857E-012 9.82173899458886 1.963646099348158E-002
-1.009392055820770E-013 1.425931337961069E-013 14.0176721491245
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.05687790984447 2.20102314823013 13.6712302869661
3.40772313388895 1.01522581650123 5.25529030080667
1.57623317618018 4.46784940334048 1.67065340193467
4.00952778775091 3.52128690002723 3.60523652768462
0.700359916237133 1.23441886652634 6.58055426298450
4.20538078798464 1.32205581521854 11.6872819103822
1.15670394034875 3.73904072446745 8.42051487039210
3.64172688127306 3.85713951621752 10.3279028335657
1.49757888560625 6.93013838903916 0.150188379373083
4.29526393474387 5.90510542267895 5.15372584894881
0.755196517549599 9.02865517824667 2.03385295623673
3.26414152108153 8.39494252674969 3.65881496429317
1.69391558167886 5.92066727817027 6.99134854397464
3.39648025907130 6.33882819530830 11.8385796462793
0.979619086435362 8.68602915466725 8.34853507408730
3.81222614522143 9.78719248672664 9.33672324047430
6.19404739117293 1.40399115940589 1.998374373616722E-002
7.97075066075326 1.43224967464102 4.65886721766267
5.96982335421650 4.26959887830443 1.20149515379026
8.50043630892906 3.24761850010694 2.00004323605548
5.85390366487685 1.76970803356697 6.73446827598861
8.91698736666661 1.24432751874684 12.5934937328683
5.99376140366378 4.26010070122406 8.55998938922482
7.45760585152423 3.78821421702191 11.3166139962779
5.70573423657102 6.73353213368539 13.5789055380239
9.07086301222361 6.18056319614630 4.97100021574261
5.40474942730922 8.96540330836267 1.77990473481835
7.92673710981471 8.48255860158724 3.25957434903840
6.76418497483170 6.95199026637082 6.50518845295081
8.46417507737605 6.56396342874962 12.4067131144276
6.46752960795357 9.03375733521091 8.27195017742604
8.48094842445164 8.90273888975974 10.5450038050854
0.922534178498620 0.872770703982539 2.25408743227493
3.82598091681379 1.93251188407554 4.02631000195367
1.75751624769181 3.75311425890003 0.188559910897485
3.99258512318486 4.35176277677436 4.96789523940540
5.26643771315933 3.90953763662594 2.64480548274504
2.76366455300928 4.12957117674509 2.82062218966477
1.90450610592561 1.37978866110258 5.49271579215282
9.02900656777280 1.94245408209764 5.69946072830331
0.319613493394337 9.63588934058786 7.16045329711760
4.74768011474665 2.46692025297168 10.5827394002035
0.904631111414726 2.26022911135932 7.82010095835940
3.49531256271022 4.67748000540877 11.7003436570099
4.41338405271698 4.65664393618421 9.11142225027006
2.07898037802589 3.58850547328032 9.83062002905425
2.75263513378531 2.03236044420057 12.1915856305978
0.550086970057369 1.46908776971135 13.6078632357098
1.52411390478632 6.09559568419912 1.57777652224845
3.83259762421210 6.85818298196481 3.97260269871383
1.34184638465651 8.47885521711507 0.547436048024436
3.35722672447728 9.14480344797072 5.08848048184930
4.03344018870231 9.19295192052215 2.58292199292019
1.55612038018400 8.17716138131660 3.33171078754163
3.36460147219415 6.67983411726993 6.40121790508725
0.929027943783824 6.19892375508493 5.57257069500445
2.31488632858209 4.52445153413935 7.49816856572808
2.68168608051378 6.91062188994022 10.5021056029401
1.35338898131176 7.18945898885720 7.90308767105108
3.70958260111517 9.67341441947285 10.9958913218118
4.92229995608661 8.68930615901275 8.70056139431011
2.27246631238738 9.72675461409579 8.77041452806226
2.87507204622516 6.72921347767856 13.3210039823545
0.337976391632232 6.34855487418788 13.1720343073554
5.85157998982594 0.660408721016733 1.39045384503281
8.34742780222969 2.30695703272342 3.35442336729156
5.82598185931273 3.00072267563358 0.161843053843705
8.62063621892773 4.60734761886061 4.96656482941958
0.325118307579983 3.75755193875693 2.39605017930425
7.51795812354638 4.44525883347525 1.58771299142211
6.48965575999280 1.81469546579246 5.22256556964328
4.25977354584882 1.31849026081969 6.59286832381542
6.69585233723522 0.795314243775384 7.66519676225338
8.37056708751915 2.50682497457716 11.6925507271075
5.96403366522728 3.30585414388827 7.31318108722100
8.40427947188172 5.04693952843014 11.8375802966984
9.49816575940424 4.87212088891650 8.15926635931796
7.13184263581419 3.90046375640304 9.69263899422849
7.73039239855447 0.820805421785420 13.6247619213570
5.38046052293488 0.916186541985887 12.7747442974616
5.20867098808017 5.40074785977917 0.421259113137256
8.56270972260121 7.16350014354047 3.88163434480707
5.32552671410752 8.01802975360747 0.487861544067876
8.11893152082950 9.66192910961681 4.33839471975833
8.77503008326208 8.97653089133508 1.94141259853226
6.36750022198452 8.33377828716797 2.90010892000624
8.33415304223945 6.94488565637817 6.25483328869310
5.86971696980787 6.01666741865022 5.47876180861396
6.61551064275681 5.67692682755708 7.85751212776258
8.00116209617091 7.49620560216457 11.2362562333944
6.07986009018171 8.42865289357310 6.60950071244278
9.28209929320397 9.88346341355090 11.6238990687436
7.820606895801543E-002 8.27735021328035 9.70151698312988
7.20324495170962 9.58902528931053 9.91025500301757
7.40836025766241 6.73480739098493 13.6708155640945
5.11803831571302 6.84094522233453 12.0239340213754
7.70149170247142 7.96155496017236 8.22304901535163
3.47769912499988 7.68890502461491 6.37082303855087
8.22698442253450 2.22322744404054 1.01496407179550
8.90043952720308 3.69431260985815 5.41151482241994
4.29085883460332 1.30815560343714 8.86226048312778
1.85301436751540 8.73973891964505 11.6633562972178
1.74937519295742 1.02994382581749 2.74092335837333
2.78520538890869 1.50854063393211 0.648257738952145
5.93318371783494 3.90685599408209 11.7057823740594
7.45058995321756 5.90688634121435 8.29045338239299
==================================================
Total energy (eV)
--------------------------------------------------
-768.596914578269
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.38121811094252 0.463992221453676 -0.388999018595804
0.812589719496364 -1.54738950488753 1.16496008494704
1.21005799533400 -1.45060148705987 1.27674997220451
-0.181300631997849 -0.673233764767428 -1.71971566225641
0.129693808943351 2.44085391023626 0.626353894356200
-0.466853923266853 8.477990947670518E-002 -0.179994808346046
-0.869674624755659 1.12527297939626 1.09786541606075
-0.625352198258602 -1.44019844898359 -0.887654532741508
-0.281489167141696 -1.30843224107774 -0.960680059077921
0.391301267351434 1.19041473467137 0.848989931545809
0.178206803030419 0.182096425413972 0.936526895125838
-3.96432516694815 -3.82672731869910 1.92906107269159
-0.170895485379141 1.28564484726063 -0.124907023091624
2.15304655855047 0.218860405946902 -1.11319465981673
0.394784864104888 0.501366662421992 2.15922110556856
0.323321431719601 -0.738298121466479 -1.38404328001490
2.46111548453277 0.655509074443848 -0.330952433179729
-1.25835651318322 -0.303822197782644 -2.42245483364197
-0.585679133744694 -2.10662293405176 0.923520397636322
1.88373838924064 -1.59584228196883 1.84633319903586
-9.299176596172193E-002 0.328647281106556 -0.341384826763819
-0.820114702534165 1.78220400990819 0.506588257608445
-0.743742829837291 0.437038453921711 2.41865297163902
-1.00609905342999 1.55655956112606 -1.707791011643260E-002
1.31803626187731 0.242686324086731 -0.594474740372970
-0.417562557104286 -2.58626566546653 3.21677692027899
0.871791863348557 0.158110749023163 -0.952982741146856
0.851395726438499 1.17480124328686 -0.370597496919431
-1.35002483233808 0.125532174337068 3.207236829224014E-002
0.553628828897904 -2.57383093909989 2.04801770215250
1.85857800138905 0.878758836380546 5.279910623307780E-002
1.18836517956439 -0.334783072174991 -0.550604896139871
0.463229058987775 -1.83503305514471 -0.159749503641808
0.837521968766256 0.867013339217305 -1.74038259817344
0.776435714054869 -0.139045940097708 0.116072095461923
4.514439128411293E-002 0.343925204478486 1.47292706136560
0.132677511885782 -0.506495632835889 0.269206826579429
-1.74339491537432 8.366069514219415E-002 -1.95551440013338
-2.48943831568333 0.169625066688249 0.760834275153123
1.08207961011061 0.677602885953347 1.33775482239183
-7.914895405101224E-002 -2.74181752757391 0.927666800287501
-2.30068857284303 0.732212353117276 0.966463698952808
0.307779698256436 -0.526085722413062 -0.191794050235081
0.361738440151535 0.942959096820017 0.573650073052181
2.80173101455792 -0.662057825937232 -0.251957384268617
0.266164623484265 -0.475465645163310 -0.354779500704562
1.21224381891937 -0.558617474171159 0.732330307581414
1.14895798687802 0.625398815501414 -0.387852630309319
-3.390674595383748E-002 -0.441110061661584 -1.03111923040976
-0.260430744903273 1.35663958721492 -1.97033595539678
-0.558702817937170 1.33324377398086 1.49967516691962
0.624797974029185 1.84631677032877 0.261257748454491
-0.259295753564732 0.821306638003471 -1.82985948955739
1.52070842743135 2.00675127795620 -1.63771905854050
0.117627517436121 -0.892589576739840 0.415508767799113
1.72417745593720 -0.798204157061490 -0.213354399281964
8.690953410340266E-002 0.639500599730920 -1.36241236300549
-0.278308928380257 1.17911439939949 1.62839263493037
0.547023094202092 0.440936052370351 -0.180345790535131
0.573217651119585 1.65372981850118 0.594734147337389
-1.48530963492086 0.729503123322259 1.49496263457146
-0.694125470271195 -2.03130402584543 -0.487162770207619
-0.456783200613558 0.232585589307002 0.733450294926004
-0.594475977512739 1.29512735100867 0.118566706924247
-0.356220469840312 -0.419779985886411 0.590343912045946
-1.11793072591346 0.591949588372509 -0.662833407845482
0.539023008162116 -0.983183402035805 0.322863129691229
0.373988029545597 -0.598383840597941 4.329546262849272E-002
-1.18244378840783 0.191921093075461 -0.542205356828027
-0.162444099809528 1.44005370676702 0.236239334126693
-0.244947353673944 -0.144049402416348 -3.140345159074624E-002
1.04551858974891 0.334466470834339 -0.288366492681606
8.459983344224218E-003 -0.868082579013729 0.671618501422330
-0.210614211704664 -0.374482971442871 -2.689388961410264E-002
-0.477843325042838 -1.32410710543665 -0.854105033936592
-0.977898341776843 -1.09638818979848 -0.548251831514535
1.98444021730380 -0.588832320550826 -7.168904007944567E-002
-0.551805732169161 0.226223326747901 -1.04267686260244
-1.16441287105826 0.515852788406175 0.205872433715807
-2.66373780396994 -0.211553142105934 -2.10609049957034
-0.232810832815132 1.94295614971475 -0.783482213453569
-0.338986825524297 -0.220771444711267 -2.69200512445402
-0.659063057887891 0.571696928404512 0.194473967724126
-0.181103335509723 0.806999087624340 0.913618535698058
1.02775488126037 -0.771409390597072 -6.752945799955920E-002
0.399827872713760 -0.645855483910994 0.225253550693426
-0.529974689609350 -0.398641215212964 0.376327815165618
0.273152417347372 0.554991338451546 7.894868958218447E-002
-6.000642114074103E-002 1.74486137022475 -0.349610495573752
0.386638304283163 1.68868012146429 -0.897989578038727
0.458097289977413 -1.43636748747695 0.170651120365508
0.239078543358753 -1.61514033981132 -0.812741456415581
-0.174476563775046 1.46927199197224 -1.10447905109554
-1.09635100212307 -0.151694921273234 -1.44833630058779
-1.31869889681564 -4.196148337494860E-003 -0.730120287902286
-1.39348516671293 -0.850737547524748 1.49280679894484
-1.18338565688064 0.635941629074335 0.303979997086315
-0.245588363661771 -0.964666601413116 -3.885994060262141E-003
0.526022416359964 0.178629989006358 -0.326201523099136
-0.307053555909454 2.44220673394231 -0.966776172113734
-0.313717828814710 -0.798213136760017 0.396947381064753
0.744797715796492 -0.994453858462311 -1.15958688764349
4.551759337891773E-002 0.444683066441010 8.574075247001536E-002
0.951489537478547 -0.528309961550277 0.713286706700469
2.02997800166950 -0.116537450878772 0.664088350584015
1.36444495508476 -0.345666115591734 0.920513168539823
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-35.9365221874386 -34.2491199119286 -6.47274502456935
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.39464571632597 8.68799460430001 0.618714269965837
**************************************************
Configuration num. 299
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.131333741059809
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.63971841552569 0.171680830252030 -0.139235723308385
-2.107249966044649E-012 9.81601536691159 2.602604005591656E-002
-1.011064468629092E-013 1.350407899037936E-013 14.0408904352407
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.99325273699632 2.16701439572727 13.6220268182920
3.39839620387892 1.04416695129858 5.19696169523871
1.55102074569992 4.42195156071401 1.70834069190299
3.96983226371917 3.47919436279090 3.50700123654509
0.615883765519072 1.23965654331543 6.59965639854993
4.21315255271505 1.36733085985077 11.6422396033459
1.16007225532709 3.74810511342101 8.50880053211584
3.60842289205356 3.80198955240396 10.3672889606657
1.54281110497857 6.83098414409165 0.145600409424446
4.30985964615906 5.96536472704608 5.08465162470866
0.708257798759319 8.93942707223404 2.06538789185092
3.16079551924359 8.35424386699131 3.71253796607908
1.71294718523150 5.97394410728414 7.01433887513800
3.50166097318940 6.34052780648896 11.8675838796652
1.06494532551660 8.74216636987992 8.47660661733879
3.79256801918583 9.78053409239942 9.39688946050169
6.29166875464281 1.40856777862016 -1.699018186764852E-002
7.90866983603455 1.48977791292289 4.65906914760249
6.03603653747893 4.20313480848056 1.27635644667624
8.52504912129519 3.06603161499800 2.02003639557706
5.79582911416766 1.78317728988343 6.74440343203067
8.86513441365673 1.30157198502875 12.6810095030106
5.85280954519995 4.19657379205433 8.64329120386347
7.36293219322504 3.78019524484971 11.3620714355376
5.68880106114726 6.77390558576191 13.5767310762933
9.07611927206763 6.17374746282158 5.08188551444851
5.35621099955192 8.90605360128265 1.77873942527827
7.91097433036883 8.54718924420827 3.32005847525543
6.78830986654594 7.07778281012277 6.53598040215014
8.43980178767686 6.52405048309163 12.4636172724583
6.46862540715034 9.09612133611814 8.27987612507426
8.50465470459131 8.92081200867382 10.5399894105655
1.07637045235255 0.666866171621593 2.17620529131100
3.94557367206351 1.80251425633658 3.84814961024267
1.68432308330486 3.80686425988017 0.128850019036398
4.01703310107790 4.28617661233139 5.03298479758152
5.31534342333809 3.95410006250412 2.76212247836653
2.71984093501108 4.13483206362296 2.79591544331313
1.79848730671348 1.36806300738721 5.43752687811985
8.97309465779023 2.03062435964146 5.76848345919020
0.326379054150119 9.52289721764167 7.26043731294338
4.66446427574317 2.53401540580354 10.5659434522764
0.899701656412797 2.29548098529447 7.84587514350789
3.44489334784388 4.69837075245205 11.7178426549870
4.45874491778207 4.56925800378069 9.14281968883446
2.13671579823739 3.42781648395454 9.79534739441572
2.73331903415813 2.14855829066783 12.1277377030032
0.584526089566375 1.34307669462505 13.7754043292449
1.45179427708985 6.02035122255208 1.56713544757766
3.87722759523445 6.89017771634076 3.79658438642749
1.21612649881062 8.44188312876553 0.607739663289113
3.53551026161302 9.26196693952144 5.05852728924763
4.01220354337835 9.20570271892480 2.59923754683693
1.64240463109829 8.28725655141437 3.19659149650874
3.29772101608291 6.57305324666040 6.35104390517078
1.03156667831504 6.11755313018138 5.52692892032452
2.38199461533754 4.54923290586324 7.56786511463333
2.74406887683722 6.84936567001769 10.5552056678133
1.43249728471926 7.26344130443540 7.88546456963111
3.67002262659861 9.78478649789731 11.0400952048057
4.85950268380655 8.64627905358869 8.82743990290828
2.29351695492953 9.61304999761216 8.82861869713071
2.92595765429823 6.63912012252524 13.4048358747778
0.341492505554910 6.34554382795469 13.1709512917160
5.80944961398811 0.703843879208566 1.36180688699557
8.13917289621338 2.27623561944574 3.32266404347903
5.91525437111676 2.98334602234053 0.167171566083820
8.62499856147052 4.67469663425667 4.85725168237586
0.199928151673167 3.78454398587260 2.34237775715550
7.60080391820937 4.49315673752836 1.47121132640229
6.48530389856055 1.82820998188762 5.30628693023607
4.25840908957064 1.24632909021652 6.57936615668807
6.66307323975644 0.805450319229674 7.70039719063233
8.41008555730908 2.57303664147566 11.7805311017032
5.91663561287145 3.24112685313966 7.34307524589345
8.11402587605187 5.09223410197271 11.8678620615799
3.653139722183629E-002 4.80562376203174 8.27632607623237
7.13083371335463 3.96463797799766 9.78380477849556
7.77449466688827 0.723014798725726 13.7286404906490
5.32542832594906 0.997072453786792 12.7143490064189
5.27591857471478 5.49818000630176 0.526863556930633
8.47129810953213 7.07304937816432 3.77682926654297
5.20708662167055 8.08559864061166 0.413960997174943
8.01223262051155 9.75945835553831 4.32510775892611
8.69797265208354 8.84820697392606 1.96067439865113
6.34187901740631 8.29517179553544 2.89073530027300
8.40170356418422 6.95560791727237 6.32923498972305
5.90772400538358 6.11767839842743 5.52222138829638
6.62194329037255 5.60718410703736 8.00096292876903
8.02081773694807 7.55777094804631 11.2973232448694
5.90896924894321 8.44945634440919 6.59319591038698
9.15164005100322 9.88128654133119 11.7596124628622
7.704614747847763E-003 8.45171625916187 9.63698352030098
7.23458878065643 9.53586046240824 9.75338540285046
7.29763734579948 6.57943170724585 13.6411339096608
5.12150872225868 6.68933736183730 12.0846244740213
7.16531348920776 7.78336614948557 8.43090982356158
3.20826027320205 7.57514444272006 6.39885335187077
8.49269959715105 2.15119800673544 0.927730947542901
9.04826125826976 3.84185164668764 5.21437585703534
4.54361906567055 1.13219832391070 9.02744932542338
2.06994596534247 9.43932222902077 12.6407632363981
1.64331344417013 1.05709943836922 2.99031154951445
3.01225156294220 1.66103213555725 0.345847773316703
6.26236231229344 3.55729255922285 12.2396177987747
7.12562804914897 6.17998840733189 8.59075760600362
==================================================
Total energy (eV)
--------------------------------------------------
-766.638111979486
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.05511932554707 2.85352078425756 -0.556826627161311
-7.966047283388455E-002 0.338134559750593 1.16766314478673
-0.876015589189627 -1.65952726167104 -1.48036500268566
1.07104580506124 -0.288430576848748 2.58574121121189
1.57294124181965 0.160780357589849 2.73313402483410
-1.87300522620626 1.30172841985506 1.01359438256416
2.58172591864109 0.127239323275519 -1.14221845501044
-0.996991438569207 0.802803551716704 -0.166418190563424
-1.78364569046409 1.06315012559751 -0.495709198465780
1.15675521354962 -1.66580354432511 0.508703543889378
-0.934468003594940 -8.444127557566473E-002 -1.08636048751575
1.59667855061288 1.00269320138800 -1.00857243995248
0.476550811673768 -2.21350212107125 1.01270326809867
-0.419143399955918 -0.279921006791968 -0.601135142134539
-1.90272874986220 -2.68084686816470 -0.730407714933088
1.37414369113106 -2.41204035441233 -0.887482954010537
-1.26388430599636 -1.24961774432794 -0.187863862039163
-0.832250116435478 0.304648568479929 1.03111146553078
-1.43379590768896 2.08854085738208 -1.23658525368275
-0.334098166485981 3.63374544614289 -1.65197610969212
0.228459785445687 -1.34169633086870 0.415960326963215
0.922872703268465 0.422945511963241 -0.197970949978824
5.89542356016170 0.300216899483189 -0.514810313849698
1.05633664303250 5.008352181358040E-002 0.673894680344897
0.763494512990494 -1.11811972305865 2.74625408902223
-0.377160313449607 1.16208004566416 -1.80705623555260
0.600062876708998 2.56382276827518 -0.435687445052641
-1.33591141649724 -2.88874256504198 -0.841130362619858
-1.61330882238292 -0.965049152045691 0.723106211878771
-0.146137702458415 -0.499051444989393 0.804704910203605
-2.70972025672817 -0.486783525342128 0.884886590921515
-0.898746713643513 0.691146699120148 1.67000773239636
1.59880438072906 3.54506684651695 2.79012841431429
-0.747636778357467 2.18357024767162 8.166417614436523E-003
0.747551962007039 -1.59075723624966 0.892679437558308
0.111155290662880 1.56349792630596 -1.51644245961700
0.516388767202508 -0.590334960245039 -1.27417606055387
-0.772003694521574 -0.523091757270505 -0.894339757849265
0.182526308067097 -0.271930393740571 0.269806292067905
-0.990445039195886 -0.137384372805731 -1.07876504484039
-5.429367087735088E-002 2.10739630850452 -1.73758004629529
-0.357070933354962 -0.176836301467736 0.754229621980468
-0.155127596369063 -1.77250143896231 -0.923858801853129
0.626619205186688 -0.562611665944564 -0.378631138613414
-2.56269816804540 0.504867215428594 1.85813126992386
-0.327167675349237 -0.197470512822715 0.428345876677029
0.597412585371994 -1.02632801829871 0.707158681489209
-0.213175283399789 0.596300512965522 -1.78345120755507
0.238059223741192 0.470384228254160 -0.459316873443409
-0.128629159862537 -0.842683735058088 1.02420288750625
0.781787780270821 -1.75418753530164 -1.14109492686003
-1.26835590829594 -2.08708464269226 -0.746595087518961
-1.40499507381825 -0.779131357568517 -0.383003534340812
3.089280941967017E-002 -1.16967326090985 1.90663390160304
0.587459931896755 0.906972010873266 -8.482405414155391E-003
-0.177755388213680 -0.354752402701391 -0.132071525088591
-1.14933202212085 1.16162532538710 -1.08762971320289
0.188313768655964 0.829243390602632 0.666014561465141
0.305219395001106 0.915463126386185 0.370324537450115
0.109377450045119 8.143166257197257E-002 0.115795805303312
0.445278279844469 0.940541874289756 0.274141883773636
1.98748448360754 1.19412838108169 0.551308830368668
7.896939366593001E-003 0.463628084073284 -0.223466053242542
-0.540671241168206 0.693531132680674 6.786716747976547E-002
-0.265213586386757 -1.67111762127233 0.168722290392876
-0.385986387236013 0.472909414856731 -0.217420363695361
0.219740431368747 -0.336472513589850 0.895998695560492
-3.343883135017561E-002 -1.70368363390077 1.246403475429258E-002
1.78837993525479 -5.374530596176635E-002 0.530711452780424
0.592518989103199 -2.31741931330465 1.52517186043393
-0.310555738365876 9.167133933819628E-002 -1.26781644273572
-0.250728149897406 0.929013823988730 -0.639335110015345
-0.180449531360622 0.387088442591100 -0.464090582088568
0.281559165850777 -0.599297128560114 0.165494553954102
-0.371177504674208 1.35422954890673 1.21719071126685
0.863382313308795 -0.569322473745642 -0.654737922676961
-0.866164641260903 1.18514865883241 -1.659185516226468E-003
-2.20280442654352 -0.596629901044563 -1.87597619333306
-1.74671056704216 1.13071769775785 -2.347478135612429E-002
0.793644922767500 0.115768918182848 0.871550973458706
2.557908972180050E-002 -1.16113558464868 0.639939279373508
0.859582742009809 -0.297940360040401 1.45375874986343
7.274191015072350E-002 -0.112494589950759 -0.673443752944263
0.606015507410654 -0.271016439830136 1.31874465172838
2.45944449750563 0.679557216169729 -0.577372418206566
1.10102613728024 -0.134200034348973 0.342128038402622
-1.78676547750827 0.585987817554290 1.00167950537243
-1.19549319292811 -6.014291784857709E-002 -0.687528328517505
-0.610601562694223 1.28061879603458 -1.69092625622259
0.654999645485084 0.636862715466591 -0.263329867039504
2.00374064610617 -0.537613522136778 0.697175607239999
0.194282256304367 -1.47862519161350 -2.08042645742884
1.11403176547004 -0.124487170337491 -0.412207879686373
3.562985206633459E-002 2.639978777932952E-002 0.475905623062650
0.781541774464796 1.66109086954975 -0.176863742596564
-0.704161516143049 0.396540608801966 -0.443373649104019
0.754809539015947 -0.607620725283767 -0.563237150386916
0.733544234463271 -0.677308053249419 -6.936688721472639E-002
5.956353527253367E-002 -0.134948499118934 -9.094274137753551E-002
-0.433750603717054 1.13673357210495 -0.113345517393395
-0.431701471132653 0.784502981256685 -0.337321991448433
-3.626462702132377E-002 -2.058459291092605E-002 -0.172051708128284
-1.90743536452413 -1.47511427133721 -2.57232389579492
1.43280981738461 -1.05927849082511 1.81213368522792
-0.875856596589584 9.707762110371793E-002 -0.199268922253300
0.526998412523675 -0.334126861608085 1.27462759688062
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
0.444210175098681 -17.4592612047766 -11.8901282129629
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.51593599605903 8.56217737608167 -4.18229449283245
**************************************************
Configuration num. 300
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.131333741059809
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.62246599074772 0.189586990999812 -0.139628422168770
-2.103879291216124E-012 9.81568490079376 2.248768876610103E-002
-1.008991640268042E-013 1.366881678634720E-013 14.0651793216365
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.10058214808575 2.17430395941660 13.6645865143045
3.40275310874277 1.02267728362580 5.16736763145439
1.49904616057142 4.33702770442376 1.65168985953175
3.99423363995404 3.50313502854500 3.48497877054565
0.654160147383949 1.17576901798589 6.78528762039719
4.11359033463430 1.44906942362127 11.6952700442507
1.25158012499202 3.67115201026862 8.50732743846895
3.58396270280332 3.86486513150122 10.3036121310409
1.46381917505421 6.79820605287968 8.398557441157523E-002
4.35672088346927 5.90837710264829 5.05419158831576
0.747044542649388 8.88694450643363 1.99769682031249
3.21060697415066 8.30626889671117 3.64905527053607
1.63552849491630 5.98025752938230 7.11275353421038
3.48948870145093 6.29108285302696 11.8304025503119
1.04072056557257 8.66307618154082 8.50054769740479
3.78963875993641 9.67552365959012 9.33247387020585
6.22573945280037 1.37741970068333 1.429115765932704E-002
7.92982248033070 1.59562367003241 4.74250620696028
6.03818675628513 4.20380982695139 1.21392955962649
8.49898100967167 3.13101232125363 1.93307498522570
5.75360679393193 1.85256209897118 6.76730335994825
8.94092893480292 1.34127487496409 12.7215171249610
6.01401083294750 4.24064618278479 8.71734113769919
7.33550043242913 3.75794043582261 11.4412146149330
5.67613779717939 6.75753511091136 13.6858568417112
9.00852287234466 6.32267654665669 5.08580809292077
5.30457313332044 8.96237961551170 1.80293063141440
7.85997162540255 8.52543832869052 3.31155235962195
6.66460210400481 7.00559515729190 6.59295482704123
8.38678103330770 6.48336960307657 12.5361922709157
6.39174909695999 9.09771341819841 8.27362988997779
8.45714066156991 9.01130153960410 10.5664575296121
1.10263737466312 0.658499129896156 2.12595184998505
3.94132621692826 1.92002090127628 3.83023898548778
1.71967435819432 3.62668497375676 0.262424522615438
3.97767101886381 4.38063189067216 4.92777521367455
5.33114702602614 3.96009928714030 2.72788588807817
2.67535665929832 4.08691589117157 2.63864424351128
1.76650114610810 1.35786965079157 5.51763305542925
9.04779726014504 2.07490181870960 5.86325502905773
0.317696978389109 9.53138037543056 7.27413066015069
4.62758875156201 2.55926473155589 10.6504439993259
0.873711649012054 2.17779082612875 7.98054016246574
3.45338307768852 4.68655205589734 11.7105612889251
4.48295427672621 4.60512668585305 9.14026987786226
2.11725716534895 3.28696630547680 9.87153869357445
2.72012964074847 2.15119006011546 12.1533993870132
0.596165013667345 1.41792687089254 13.7424766271136
1.50690793514007 5.97663816360226 1.45697406456006
3.81247228266165 6.75932468808620 3.83910448132941
1.21648763854035 8.29571382669037 0.558768904250243
3.56936770113556 9.23518301435313 4.91502508948972
3.89210860148386 9.14513514945648 2.51085888395740
1.60459779287646 8.37301894543514 3.28463974350885
3.35446940272513 6.50359969717516 6.23160211540083
0.977857335391729 6.13300985499082 5.61227506942331
2.26040713909190 4.59837410345616 7.49922408825493
2.75027456170905 6.82580846606435 10.5544031632954
1.50381059042489 7.28049306056841 7.89821704611134
3.68331729908774 9.80261131597196 11.0226448635764
4.86896148881298 8.65074787646379 8.84373499601589
2.29420828442101 9.70137487238351 8.70469648365368
2.88770021322215 6.62458917148051 13.3543111040107
0.316488979759112 6.36055915986688 13.0984590514420
5.84256474456831 0.657269586978079 1.45146623599707
7.91995266327801 2.31694329554510 3.26406625560470
6.01624713042219 2.95252613572078 0.208377789325293
8.55976238621628 4.73796894377370 4.73197394229021
0.232016096676230 3.81537892465793 2.39035267149222
7.62434937523361 4.30246788040093 1.47678634919640
6.44636779841799 1.90463589349702 5.32438543039786
4.22184649656209 1.23795510581531 6.58211208046331
6.59778036318304 0.862348501036806 7.76593652905374
8.52437325087423 2.57452086176072 11.7776717239399
5.91781140273691 3.29786435145065 7.41700667304155
7.99018438307081 5.12371938775330 11.8097540138456
0.207403338637257 4.89273271235886 8.12247639860737
7.02134784035333 3.89501068722394 9.79791249418117
7.71157304852048 0.850292490801036 13.7560049197187
5.26281856046039 1.08170688068228 12.7087581263045
5.38410129662921 5.52865764984616 0.638389454460996
8.57128995392848 7.19440733693973 3.85406545552099
5.08163391397252 8.08037680511591 0.351213738728330
7.92510837543240 9.71785597250497 4.45495923936498
8.84147844712460 8.76159556221169 2.05933625038392
6.34696708038899 8.22469304821744 2.83100560985785
8.28690272166444 6.96767203916910 6.44170397695655
5.91881178720551 6.13951524021829 5.40497100164364
6.49931855568042 5.78701214665372 7.98867362800259
8.14465167626044 7.63054481386976 11.3945180698476
5.97569265225766 8.38221266007167 6.50133199353936
9.09746804562759 9.86614866862074 11.8292649496477
9.58621880420838 8.59121620183238 9.49452587586349
7.23352293557305 9.70904552356930 9.84962969141095
7.28034625670457 6.70910687789622 13.6786414541397
5.13140697394496 6.68659786741081 12.1920151248093
7.41028471213354 7.98369899581009 8.33744321805500
3.44090028280703 7.49453683253813 6.42284833131568
8.63487770596864 2.16575441166135 0.848425854048021
9.08980310214689 4.35209540312125 5.49549476029962
4.23571895254618 1.09344711381361 8.85691936508389
2.52159427875168 8.94187882803175 12.9491697920446
1.50885733174928 0.890386204140575 3.09630345788998
3.09404301639613 1.53684230842092 0.587459279146767
6.01610237195254 3.65401980138714 12.0665474109959
6.66252338366722 6.42876947839891 8.80187673677556
==================================================
Total energy (eV)
--------------------------------------------------
-766.934524603519
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.03802132249999 -0.593311333958625 1.77217138064089
-1.20536021269373 0.723630192139959 0.773896250422026
0.165236420172954 1.69741726801254 0.302084925377796
-1.60223384478131 1.88171323464553 0.133004715076892
0.626145611042340 1.36829417418646 -2.71942302007650
-0.434753552100151 -1.63728715376630 -1.27074817101880
0.196851151367682 1.05835527982819 -1.29643040325212
0.871442457819134 -0.805462035030608 0.959085839210894
0.758141319914187 -1.32223537879681 -1.53844946624553
0.657536268684669 8.483931642081284E-002 0.700250891247958
1.39808422722285 1.16055809492338 0.922834290623372
-1.75127344831476 -1.96857528198220 0.431855471425270
-1.43528217111148 -2.04998598788359 -2.30767041341902
0.823866744632216 1.47903948584553 0.842431108843122
-0.565998171372802 1.47461668715487 -0.465331355985159
-1.53290847715184 0.908159089627167 2.37834490934556
-1.05849505284901 -1.30826647372288 -0.978242126008350
-0.338807735763638 -1.14615436696147 -1.30667656626034
-0.493414404476177 0.243648825467920 2.16600631117170
3.08036859884201 -2.59477617668927 2.55288810660458
0.449740020677445 -1.78976320216250 0.502316891072870
-1.97062640434574 -1.34223271383415 -0.430926940338761
-2.76059430052172 0.981500064179594 -3.57791562574693
0.606314323796714 -2.00065998112813 -0.560892609070806
4.172181194585466E-002 0.599613738183825 0.882032506232389
-9.481954148100441E-002 -1.53097356365983 0.809612088592937
0.992808832647898 -0.882103259321924 -2.31574297796918
0.551490290259413 0.936092719981774 1.16014454812982
1.29798352853898 -2.82612348362207 -0.726654764096209
-0.238775448620211 2.10679713172001 -1.71007225231871
0.521237006581227 1.35029293432598 0.687587865741973
0.281993137645233 -0.773790820204085 2.30752212237632
1.09391670087697 1.89189136387320 2.66241823509879
-1.07424677090168 -0.983431691330171 1.50203273445082
0.723131095789549 -0.683914933908624 -2.51859931841968
-7.413190538710292E-002 -2.00320042495164 -1.02018276494720
0.706357264152987 -0.340763473108644 -1.71094668391298
3.73062486135293 -1.63462591907973 2.40807791438089
1.98542797103215 -0.809770281235045 7.512560943155276E-002
-2.07381577130973 -0.546562288622235 -1.62152992169505
-0.366007253686001 -1.67657375800522 0.335804777793763
-0.697294704896960 1.10195851979848 -0.938175709457711
0.576664552727663 1.41329692128530 1.45440478749249
0.407876038859650 -1.52531469192786 -0.509438757748900
-8.622610614728705E-002 8.024477954466924E-002 0.710914961564794
-0.381744758120919 1.15075401425441 -1.05578870648827
-0.869322817025793 -0.236190125407294 1.81830525452751
2.57587402526296 0.499242173780596 -0.357834858427241
-0.460181104259975 -0.929217784621044 0.170032707597371
-0.694989838648567 2.52435120581924 -2.09239299097715
0.218226799902935 1.90457753259242 -0.117825192300119
-0.416449068727642 0.152410187234803 1.09069145140169
0.531936511694066 0.280873811461091 -1.96020424252798
1.14535426538871 -1.60285073439367 0.997048379141098
-0.525585895928005 1.83016752543226 2.60032077070698
-0.486224734749317 -0.132250890023021 3.760828867889444E-002
3.38367643822179 -2.99229743216567 0.245226276397542
-1.197747319205811E-003 1.07923365570189 -0.350350411896949
0.715841507212954 1.66826546717971 1.23278134519483
0.189947152735067 0.600945490831723 -0.457274456716781
1.94250262864706 -1.66618973611620 -0.700226067950293
-0.287726475195406 -1.60618715028309 0.540790998530627
-0.693762205508833 0.553030563512664 0.120218267865819
-0.345424785706347 -0.493153806725329 0.486681681969663
-0.345401127416553 -0.139712546398776 -1.09145025860944
0.910671221478894 0.103743301647281 0.142546693216073
-0.917803394340412 -1.074626073280873E-002 -7.757101055707175E-002
1.18464771287910 1.21240720165945 1.87046816093451
-1.49851704544115 -1.24900768104046 0.860536836044245
-2.82911896497560 3.55337435534448 -0.761168925502884
3.378376423727778E-002 0.186192196727442 -0.486590081142047
0.430482855335039 1.15051042771790 -0.988039486216410
-0.756245707052881 -0.568755911087557 -0.814299060808673
-1.92797348284546 2.07660153408329 -0.750168108027270
-7.588001229308330E-002 1.10539529141090 0.543820548812995
1.17984045142801 0.433611671313239 0.225937570112300
-1.03550369078397 -0.209236272533333 0.920871921797311
2.51436166071328 -0.948574162930352 2.51234346424645
0.143901233297528 0.471841505593036 -0.840394343276912
1.52386181769515 -0.244648201166841 2.72906709962913
-1.01447510726340 -0.567082494863674 -0.137449196822006
-0.427922322198562 -2.953196540793480E-002 -0.341652929745674
0.502444261456486 1.72166108410400 2.11329946947044
0.386431120201145 1.05532781873003 -0.313141803787698
-1.22010690389454 0.539688035176868 -1.12552654079696
-0.426182646437801 0.158957817982143 -0.434427527233771
-0.499552646526599 -0.407546107070679 -0.565982165312591
-5.554740509058149E-003 -0.456069674011938 0.252213526071696
6.508845839047538E-002 1.78077700082014 2.04710572350423
-0.356545890514714 -0.474887502381991 -0.354374147391538
-0.808726523065549 2.59194088403841 2.20705779088606
0.731209604339888 -0.289203029964771 -1.41215019041706
0.822534757086722 0.158753339870670 -5.358279647928686E-002
-1.47182810627613 -0.669168170722784 -0.920742311502946
1.24984692320738 0.595206358750743 0.588786278988560
-1.55874044074124 -0.536495274005116 -1.32542831201432
-0.223680351332597 -0.198611687728385 3.591712610544496E-002
0.257528028148342 -1.22470047621188 -0.333918638533852
0.109576727302706 0.422400873309555 0.757996251680464
-0.786967899570577 -0.715445247496113 -0.876857487343093
0.595938301398453 1.64105969104618 -0.217669387519393
7.335228925620867E-002 -0.373021084735735 -0.270144382978756
-1.51131454991021 -0.803633074625800 -3.20785238318726
-0.595173971792399 0.193809705781959 -0.827390086000663
0.447232057354483 -0.227948384540629 7.884050553282664E-002
-5.328946864703545E-002 -1.19459867680723 -1.47864561829320
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
21.0036794604897 22.7290496447661 -11.5263318770780
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-10.3391029864749 3.81397575884222 -1.72601517336433
**************************************************
Configuration num. 301
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.131333741059809
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.61764906633664 0.207688600873025 -0.133336084505341
-2.106924507306842E-012 9.82394701501775 1.714849228119222E-002
-1.010423262704777E-013 1.363462311577545E-013 14.0810446725322
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.11886394901832 2.15125438380548 13.7418653006071
3.35946053398449 1.03321865510890 5.19677204873582
1.55907584300870 4.32976467676860 1.65541254393814
3.99549488509689 3.55113771509096 3.52354177760423
0.709784800572883 1.23038539189315 6.78994972815049
4.08619077257498 1.45785024983217 11.7232949583666
1.25691498011716 3.70108962417659 8.53992229093525
3.56634370390272 3.80581900229746 10.3178407995941
1.43907243826151 6.79603419956141 1.316693695715920E-002
4.34414142944161 5.83116590800742 5.04744754988100
0.794628773513667 8.92591877166258 1.96642604916453
3.17426448415124 8.32025354341930 3.61547669741342
1.50391024067380 5.91074427072785 7.12107122212556
3.48529048558829 6.33561870027728 11.8104779231206
1.02500260850310 8.70602713846253 8.56336341849467
3.83576651826055 9.79780306952763 9.37192812602818
6.14095380996078 1.35090205472024 -5.420329429440995E-002
7.91535300630952 1.60382945705474 4.69708707144630
5.99246996487419 4.17657541911302 1.21839874464240
8.59070360186601 3.13309310254809 1.91885430749126
5.72809448935240 1.86359879137191 6.77451412137825
8.94506796619937 1.33965282061391 12.6842668747128
6.00837121707173 4.32413534901987 8.67801188112307
7.37592184575906 3.75567323001843 11.5072564078970
5.64780352052387 6.79832100553188 13.7158200997381
9.03189993923595 6.40374250843313 5.11171442952417
5.30739581370589 8.99094098652138 1.74142267315365
7.84995514737256 8.57904716187732 3.29496516975761
6.64774237528220 6.95892265186336 6.64507565870310
8.34580502129818 6.51614990904392 12.5237471129319
6.45051174758660 9.08631646722800 8.32159629968236
8.45156667902361 9.01055541951713 10.6863485899932
1.04991371613473 0.765483235374622 2.12902787438975
3.82840742676639 1.95080724184632 3.92034095604061
1.76451866365723 3.57839116931099 0.244881881115963
3.89585188002161 4.32215064801015 4.90610856329820
5.28754424640235 3.87173983941523 2.69110059406477
2.82202905950437 3.94145381826260 2.62221114764430
1.81670095327760 1.32479951460964 5.57121437046797
8.97465347947011 2.06605334789646 5.81560667650959
0.247937116822818 9.37700978757239 7.22694276496775
4.64523485233134 2.58219853252741 10.6401929038767
0.917329618969885 2.09972749117981 8.14342288401492
3.52367157719719 4.69201523096599 11.6292166863141
4.47843872051848 4.65674352045707 9.27789356389210
2.12605207404639 3.30865843164003 9.86841649380559
2.63855627476550 2.16740438986310 12.2071996504479
0.652348657085009 1.46722233088063 13.6666014758066
1.65443625557066 5.91755115464766 1.31401648672362
3.81360355627582 6.77572272860678 3.69122800564331
1.20462248866283 8.32298324319801 0.542401316473135
3.46211853640178 9.25526063643728 4.95685590960831
3.85452358387840 9.07142839329827 2.36853608800628
1.55923612176325 8.33247204464286 3.32992142047854
3.30640156603601 6.47834358340159 6.30684449852582
0.952792128565531 6.20860140484760 5.67521146945412
2.29699562846555 4.47701636989189 7.53587468627480
2.77399155982389 6.96824383638769 10.5128964797100
1.58949129227641 7.30943536849195 7.96073005563479
3.71839636311326 9.81212775974419 11.0523669611003
4.88984413031154 8.57846703144555 8.79409276783210
2.34386063896454 9.66779358388554 8.72774719640966
2.82266625987780 6.59816096141362 13.2868403030692
0.305623044938863 6.39628479117628 13.1195960174648
5.81214825693156 0.693074412697669 1.37815732404988
7.87750439717030 2.35179133192063 3.21131978935179
5.97701718376989 2.88823547701917 0.234557040546419
8.59429627895385 4.79368131859263 4.80047823172518
0.175573798025239 3.86986786778139 2.43239962359783
7.51321274124977 4.30312288610387 1.51977140370588
6.51157910914186 1.94715490390791 5.38297722327572
4.18299520362405 1.27039161193138 6.53598205150753
6.58090319917797 0.816272707599487 7.76484964890835
8.53959854141115 2.72112758273401 11.7779788592080
5.86123910900648 3.35940663257951 7.42055927849614
7.99649404237061 5.24651634405850 11.7274512277376
0.281055688949659 4.84745615006921 8.09625583567273
7.06053778381659 3.79859078237674 9.85370321571224
7.71268699949159 1.07676619570234 13.7488891470838
5.24006998572148 1.06222120989672 12.8267320874853
5.37282131564209 5.51444167477347 0.602234568377118
8.68093816797477 7.32887147472219 3.89075834346933
5.19037534721892 8.11368282701425 0.431041066996341
7.88384775466567 9.69377106590893 4.54723355153849
8.83258416941873 8.85030913602456 2.04301159677478
6.30472122009614 8.23770878280871 2.77209825989996
8.19430035734292 6.94029538877757 6.37336844224666
5.97085542170979 6.14584117729260 5.36669483425738
6.38737775945319 5.85589546583705 8.01195625819216
8.15023061035293 7.68088476739557 11.4294464503138
5.96704531751587 8.41097195815775 6.61586851351773
9.11466762054930 9.92040894837146 11.7502729667029
9.60418017075702 8.64426759272536 9.59916012386225
7.25706703581416 9.76332114686025 9.79898431213871
7.34420985573200 6.79932505571090 13.8122812035440
5.07928830135036 6.74721631694563 12.1703593512226
7.24188395126514 7.86156234080457 8.49665745471878
3.61730778573820 7.13701429172031 6.89460431305273
8.73496209723554 2.10250631507278 0.931466584315998
8.67889362471746 4.08640744438353 5.52882095044687
4.51615570984853 1.10518903202801 8.90560031263251
2.52242973911975 9.17724497385600 12.9662776390458
1.48100459842954 1.03517587755627 3.05623474177432
3.14444589510139 1.32432168232968 0.496381280397543
6.12406166165414 3.39943738453998 12.1877588747624
6.74044775163572 6.63552435824194 8.59614147700317
==================================================
Total energy (eV)
--------------------------------------------------
-766.659398491418
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
8.916056062104162E-002 -2.02825652302614 0.632657653780925
-2.844848128036302E-002 -0.380034368884407 -0.693048212957415
0.318945808821337 -6.835055880922794E-002 1.62222262864353
0.752959573427562 -3.27394007277905 0.156172541169837
-2.47414779919387 -2.16155791682921 -0.917040861711018
-5.692040780473579E-002 -0.409680708216255 -0.256372965298671
1.58547032935194 -2.52316334441621 -0.969483470638341
1.91817060297199 0.452068697284440 0.236197287182016
1.87894211292828 0.507490431550962 -0.166094371331894
-1.668970295979843E-002 4.54023139836327 0.282473160663354
-0.206256953466544 1.69786150032841 2.91935382325139
-0.180083948450736 -0.849237653614628 1.27331242071380
1.39823350568798 -0.854840152239466 2.99924353932699
0.182441563615010 -9.946715529061251E-003 -0.658082946867165
7.712952248952634E-002 -0.377864218469651 -2.00287780542028
0.116825032655913 -3.48871954306814 -0.232555997853549
2.54753891721033 0.514810392644678 2.60130963637647
-0.763931004999438 -1.96156620048633 -1.89499914228007
-1.39669887604593 -0.673231912103430 1.01522236283028
-2.37547908136994 -0.650531567003610 1.46831361153521
1.00349979250515 -2.10097861230304 1.06760825055526
-1.23781033965831 2.31782812541712 0.148853897432649
-1.20442221287854 -0.680774167747523 2.38979512781058
-0.857755932673739 0.883609521267947 -1.89271302696928
1.77832252775336 -0.467161316640178 2.408888557497161E-002
-1.20109226301272 -3.33710191102255 -0.438339207613493
1.10969648467354 0.684960362796438 0.266027239672162
-0.131412566644735 0.575309285685866 1.25295018983205
-1.60682284039053 1.730709560447485E-002 -2.53657395768734
0.393125466487839 3.00786198316650 1.65897378396447
-1.57434522679389 1.84805822889975 0.440514769235926
-1.48244526840797 0.533137427037792 -4.23617974904769
1.23035758565937 0.151556219344894 2.09302798930039
-0.169761102516150 -0.204995124029732 0.347797628981781
0.224193799010214 1.15992278598631 8.769736705425592E-002
0.376870939503326 0.368023152610759 1.40337745381171
1.45771851651042 0.271653030393120 -1.12098255517037
-3.82278592930601 1.04928922130350 -2.36020468530106
-0.966365087317275 0.266511790554186 0.714897662317794
1.76546502962368 -0.282945360015637 0.772165494079022
1.24035181706870 3.27512776402743 0.104510108618057
-1.08272374543740 -1.36320478312172 0.887791268303466
-0.344426937943167 1.13837835900936 -0.714672316408339
-0.418222142304963 1.00514366892386 1.46568608720175
1.63288545774528 8.059455321893987E-002 -1.30249933291736
-1.20638758466395 0.521325331919708 -0.273252875754985
1.85596446790445 -0.798940315875063 2.134154649018653E-002
-0.437811079733315 -1.07223409063927 -0.621946490620749
-0.689350176903814 -1.10914736631272 1.75032358362120
0.310095820029389 -0.291273551020678 1.85593621648155
0.671726936951785 0.522051162774776 -0.741103839052640
-1.593636757736101E-002 -0.887495821273377 -1.17686191116885
-0.850158608796278 0.379283087284460 -5.830631993956709E-002
0.352890455572568 -0.354353421585930 -0.877127946080943
0.409687932222987 -2.34329767719142 -1.70148659807908
-6.813172974095938E-002 -9.216812118736468E-002 -1.33114029963289
2.86381609235920 0.251941549978588 -1.61514599438699
0.361016374736925 0.265527534932697 0.850003728278986
2.332219689228942E-002 -1.34702820533772 -1.526569580697321E-002
0.210345278305068 1.05013955030784 -0.228522657887469
-0.591557481000108 1.55562171973246 1.37062754005428
0.113693348322560 -0.186207327995329 0.743348099718141
7.301061007468279E-002 0.745102904099125 -2.874475220895159E-002
-2.75842919363779 -1.07657650920844 -1.22311005910985
-0.569674406205468 -1.57340421266066 0.313405678235941
1.10872256044975 -0.677672416951623 1.19873733386995
-1.36455360679721 2.19831157790595 0.319704538824820
0.336298607113446 0.406818602906266 1.19027998601656
3.51665399939857 1.19636337526680 -0.290196603109951
2.09829111856600 0.730972866705994 0.121746011095373
-1.29632405914473 0.545521557934897 -0.523763122705944
2.16557724890332 1.60123278148939 1.19428459578328
-1.23906319069166 1.32873528734163 -1.62127152554445
1.42248063334517 -2.26646546862079 1.00902978431179
-0.126765767528976 -0.116915724650689 -0.238538848518882
-0.553526357824765 -2.77951329852312 -0.611524005034895
-3.80631033589237 2.38624681432803 0.341781592657827
-0.829210988036468 0.882864179147434 -1.35008468727349
0.449678132600605 -0.895373952780835 -1.35199814053100
-2.93756731551863 -0.916299453109116 -3.33292592812866
-1.14203728998563 -0.189524683350345 -0.506605003867914
-0.571826063532771 -0.586468176335170 -0.593412003790773
-0.420123170055453 -6.092404944136465E-002 -1.49271829472284
0.217899550315365 1.56360051182451 -1.49747873205973
-0.235842889563636 0.852856706034211 -1.19709708473336
1.74298707603623 0.415125564686662 0.843008260172753
0.828040857302066 0.263523752534764 1.31311614280896
-2.44122501238315 -0.987946849892277 5.036378480298771E-002
0.622774871038129 0.928829500199274 0.133895118801846
-1.15784852881387 -1.56048469116296 0.655742187163982
0.930982611858656 -0.263282643765108 1.65927661257821
1.52998552140574 1.72714910150876 1.61192668116779
0.745464516219096 2.516432348767870E-002 -2.168241068524836E-002
0.244005559853081 -2.04961157525683 0.858405541596347
-0.344253822063697 3.684400613131116E-002 -1.44406761554046
0.175209471427224 -3.428774589042115E-002 0.781169670432264
0.916736282285346 -0.925599580162115 0.215779982614712
1.05946887959424 1.81548175470572 1.30369039108487
0.302816594706627 0.491248716285076 0.156563512767201
9.693826497267145E-002 1.45642753329853 -1.17505040838085
0.176632463198799 1.45296587656589 -0.188074828235022
1.924424512299780E-002 -0.123499817469340 -0.196243010876877
-1.21799541592925 -0.988709360681243 -2.64554307747388
-0.867093679148550 0.722769127389214 -0.562790497395341
0.444513378583699 0.580209900587889 -3.775988636704872E-002
-0.114233235824981 -0.598426787457791 0.963587937899190
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
19.8624253952636 -9.26223715797545 1.25648635158331
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.60598484589501 24.6667402395540 0.866595236133009
**************************************************
Configuration num. 302
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.138792903238073
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.60958098883438 0.232962871416966 -0.127299450721282
-2.116133463670298E-012 9.83606527005847 2.406259841644192E-002
-1.008271717726464E-013 1.356052510866204E-013 14.0920188229817
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.08452252750313 2.05209960944638 13.7924818892065
3.35423345510268 1.04848039423454 5.29239578350012
1.59541029263581 4.28173004688569 1.60835048727584
3.90711575933049 3.44179621742004 3.58228956803498
0.613330384879533 1.23185647963140 6.79623144569506
4.02336248526470 1.43128875288905 11.7692512068233
1.41309449322392 3.67616029151202 8.53212208845241
3.71301614234877 3.80829718598632 10.3717577558846
1.37715135922331 6.74208025295720 3.918706847613397E-002
4.29842984358357 5.98158345201491 5.03260721815264
0.786424494349148 8.99052319799570 2.01047810380851
3.17598939972884 8.33693793886900 3.72808742054255
1.43208360419561 5.83483806756401 7.23186913301029
3.41843569319215 6.41180264317575 11.7728869540322
1.04715605448633 8.66483271555554 8.50878115381442
3.86822180391770 9.74660852697632 9.44992941775185
6.13392396492390 1.38607698861693 -3.329529929830469E-002
7.84120097964271 1.56230429816847 4.66096616087225
5.91414896958670 4.29047762174481 1.27697132303156
8.60801817731883 3.23046618001291 2.04826058717061
5.80545166392783 1.78925473293412 6.79706103025262
8.86193080039390 1.44607448856214 12.6935328627213
5.95209995841265 4.29636600015777 8.73270836366682
7.33423999860016 3.73360099052907 11.3786824888683
5.69909213126366 6.82201790180185 13.7140834196645
8.99691182941792 6.43774985179788 5.06314355732711
5.27293217016380 8.97556700912926 1.78326205721673
7.88100239256750 8.66829747799729 3.29093352240795
6.59937861577846 6.99421251679130 6.59139134857778
8.28349550173178 6.64785219586778 12.5423162606909
6.46854654803700 9.15079505200132 8.33543002631370
8.47812788497543 9.06051399129242 10.6419129896862
1.00447949425985 0.788513489320064 2.15460011420500
3.73983057736196 1.89657811938765 3.90313787365965
1.90911697394481 3.71034512238901 0.175947556335765
3.85516636867106 4.39694078613284 4.95032250709940
5.23876159579140 3.93004206291051 2.80296732662009
2.73091576714107 3.88667245529133 2.63193789295655
1.85129327480117 1.37090650825110 5.63465735941850
8.98560686898174 1.99163882885288 5.76930731259056
0.315480076051995 9.59464025788714 7.24603209405524
4.62659070318537 2.53240456076856 10.7235094679833
0.900929576514276 2.16210044123197 8.12608355113122
3.43503199839939 4.75144348263123 11.5556943915079
4.58829647079597 4.68912580310640 9.35796165368056
2.14726479479448 3.38369396476616 9.94421322195056
2.72726515469529 2.22199000327318 12.3011094092832
0.642292971830781 1.26863609241941 13.6649398193815
1.61791927171757 5.90773236945944 1.36403230246054
3.89851689170793 6.92301323390842 3.81839282085238
1.09359599270020 8.29084837749466 0.564896123329959
3.51838794417748 9.29584723084954 4.89968216148030
3.73168061093352 9.03378347689435 2.28371952378516
1.61383594790566 8.32584423114593 3.32583291761119
3.46290171609021 6.41132230329054 6.32253764378308
0.942159536227746 6.34213148068453 5.67514082638777
2.49012842736558 4.37893220300955 7.54964047041705
2.90775443145301 7.14898620236972 10.5218176597645
1.61755639092852 7.26634848151106 7.85933021970821
3.72152948654826 9.88543331940397 11.0661852277465
4.90948787662569 8.65174946267597 8.94584426314725
2.37503933879696 9.55368791215349 8.82103931791928
2.70045497901162 6.65298038486755 13.2100374234114
0.165235562732202 6.41246272525942 13.1408615832857
5.73127078294579 0.596687368352154 1.30606242324079
7.98856398742373 2.28035736043781 3.21507803491178
5.88070295070412 2.94153550869102 0.280242520955768
8.62796304554936 4.90403721656129 4.84739623971159
0.295607659102048 3.98343598352052 2.42598156835776
7.52339446437429 4.34926355067090 1.51159135218589
6.38872738168879 2.04494278887932 5.29095690913118
4.29186395488551 1.37758094302749 6.49614059903103
6.62312711114966 0.801127571691943 7.74966174309786
8.63003292827338 2.73638073291326 11.7596086961760
5.80481916437628 3.29931887363497 7.51178683044236
7.96206066109628 5.19717083065463 11.6723481772256
0.174595689776144 4.92498435273898 8.15879987427383
7.03101565878925 3.74349084191277 9.75885024438443
7.68957262344639 1.22193820483704 13.6705387234719
5.14484332598413 0.926366422861060 12.7236429945871
5.17686709210156 5.50398381033086 0.418697809538828
8.70411333408950 7.37748299740065 3.79131980704002
5.29306595928747 8.13263132827706 0.412634319126838
7.75956178547812 9.79355440814198 4.43141940769249
8.69943438788498 8.98788262715126 1.88366626264606
6.34305695534242 8.25136000982820 2.81941019595058
8.15030762206612 6.98658232777606 6.40001196561819
5.89024407658691 6.05787531942504 5.44004634841854
6.20782867065473 6.00848141636288 8.02690137387474
7.95454072779323 7.76379273037016 11.4063336446887
6.00444595043708 8.43263309013839 6.88157125274167
9.15607677632486 0.240088777636589 11.6271726294012
0.140352335037061 8.46430768994797 9.82078332074898
7.33912833100692 9.72541136813629 9.79502753122938
7.25391733510798 6.91812391225243 13.7803946876873
5.07882707460583 6.81934709328341 12.2632078715139
7.61919066856247 8.00123383113211 8.51568681879379
3.85331916832733 7.01482241542167 7.17849063505705
9.07471068110197 2.30499799107193 1.04481622092189
8.29147607752828 4.69684433373966 5.60248003230710
4.45347781145315 1.26334808467244 8.77022705048946
2.44748283079225 9.82477087759001 13.2360732393799
1.52828373646710 0.978854834005134 2.84306116469206
3.06323859244888 1.67229766653827 0.792599832822432
6.02961537724615 3.46709428245559 12.0083746582716
6.50110411356969 6.37359286986214 8.86775540042610
==================================================
Total energy (eV)
--------------------------------------------------
-766.609978046105
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.364726904731679 1.61855666215908 0.908482741261241
-2.819624531984375E-002 -0.656106813819330 -2.32497017912477
1.05804991622157 2.23984205919536 0.838451897927264
0.520897129383780 2.12582527610138 0.568607084921679
1.34813647133617 2.30199532871598 -1.03705750857891
0.191900977221833 0.154733538945226 -1.00709430132202
-2.01296195677221 6.893964439917066E-002 -0.798612784235644
-2.44428056178585 -0.627808602253770 -0.870915498365852
1.08907432926907 1.64995017938286 -0.769511239239834
0.646534744118129 -2.52145941987221 0.999127364425482
-1.21285470609152 -0.813886629592952 0.448664171299137
-0.633700658165481 0.638868417291521 -3.88056296833924
-0.181018631948938 -2.63735937434651 -0.886956684878105
2.73092859307285 -1.00251686006253 2.09560817292807
0.637808606946022 0.299557920230828 -0.569647383797406
-1.03096352164546 1.07793402356044 -1.17600282687893
-1.66408192704946 0.271925268989798 -1.26022581897944
-0.264220006340394 0.981788175168650 0.645548665248160
-0.802199044911527 -1.48612501319302 0.263371841375025
0.158544210394829 0.896461619408963 -0.182536171123374
0.620450670179546 2.06088935051778 2.875176417723452E-002
2.36075884768475 -0.806300287515521 -3.16006983207752
1.05505599239439 -0.485150038293158 -2.27330985197745
1.62669179362168 0.572598155241369 0.477906245492568
-2.34204838260448 8.721415581692038E-002 0.397757930627114
1.33953978966014 1.62136211377692 0.572013850382308
7.542304570291775E-002 -1.68256483136993 -0.533465650148475
-0.632601042186261 -0.744807970741052 -2.10774957115593
-1.40403336150239 -1.06940456160264 0.148210317817001
-2.11916528654082 -1.60913373859267 -2.31685124890418
0.666065609324093 -1.99235077866677 3.27353178976839
1.07383667102175 -0.333063725907352 -0.562593509253214
-3.05096827779575 -1.93198640823744 -4.37902304124397
-7.712145746578244E-002 -1.45541879767006 1.11288080310794
-0.461066170218891 -3.05631883252459 -2.19632333417586
0.412557309443989 -7.144036276954541E-002 -1.27820993882390
1.48464450978232 0.404760184286159 -2.17745132238861
9.747014845708947E-003 -0.149456012499622 -8.569036633616654E-002
-1.96212107790187 -7.377354635839826E-003 1.38427417062097
-1.21268618945771 -1.134143510553143E-002 -0.860364555788991
0.225093377039920 -3.19703061474007 2.00422948623822
-9.392541712873972E-002 -0.455159482420857 -0.195499068967962
-0.418912206681353 0.216823324971355 -1.05820277546035
-0.118044001664757 2.74770821175366 2.99330151142002
-1.18624702699055 0.812200716587285 -4.091382758681939E-003
0.849044562504447 0.281649809931148 -0.278926362338392
-0.429922972754984 -0.429590303938783 0.935614049924639
1.05743355362823 0.706564030149771 0.227047220121514
-0.300285964159607 -0.664263921411484 0.833634458240781
0.107393291708861 -0.695255469319468 -0.624276902406465
0.853151216031133 0.468973502168212 0.156290858981153
0.464625612036510 1.54624762311810 2.20924890286857
0.568370524464470 -0.369883549535663 1.29890075790426
-1.73113590047335 0.123346940279435 -0.703774030232611
0.404436801363856 3.25628625119576 5.12278498794053
7.801350179006835E-003 -1.34993086694894 0.668092435444623
-0.787783099347819 2.38280230243851 -1.30622980906173
-0.600669079953882 0.968375320296697 -1.49131530295212
-0.298520097514069 1.74645590437610 1.69248633481402
-0.848345100794433 -0.649254580563046 -0.863124091863036
1.97407768197358 -6.804958943166645E-002 0.120937815736789
0.165724160607915 3.754528851602077E-002 -6.777576090371944E-002
-0.432313064338283 0.398646820781247 0.354029982070078
0.534907471519152 -0.595495180443025 0.360756504812937
0.569973448169395 1.05651110288025 0.116542401297385
0.371783834181088 0.349879155097042 0.495255717119036
-0.980669715831154 0.875231999540270 0.388688697569936
2.99312658921006 1.37839642399789 -8.26610328854608
-2.38064284855020 -1.18934653593229 1.04059063730660
-0.259569476757741 0.552517569353683 0.399924711557061
1.13084267089432 -0.428334963558467 -6.681774238250726E-002
0.212360543503358 -2.389512702560717E-002 1.33125594320296
1.479686861512940E-002 1.78450423557829 -1.43506879613682
-1.34780198450491 1.05800739356861 -0.421931322890743
0.222227443193670 -0.681433093641515 -0.927941962466322
0.129755629978847 1.92575258816928 1.56894182072850
2.56834618621925 -0.666484552066568 -0.176222275883514
0.762466237868892 0.323591434021989 -0.212919971740957
-2.29532171357447 -1.14962432977750 1.51005592549089
3.25433009167819 0.432292584400943 4.11300694637309
0.803048364637344 -1.98789078445274 1.89686358862187
-0.276266900031782 -0.635415597638373 0.659991226108943
-1.04305739381082 0.931744930287909 0.598277179036052
0.483542174372246 0.254365372985945 0.294211984114970
1.38996951945683 0.845510251919948 1.33272727453401
0.105208870595060 0.789178586887026 0.363916430720629
1.59080631511617 -0.357685905574212 -0.932415490269214
0.271797566009527 0.910612345136028 0.168801433808463
0.346590208474111 -2.30425227945305 8.690209983022947E-002
-5.541486706146667E-003 -0.906864021736013 0.603216817608200
-0.395598757753642 -0.443357822500016 -1.89633942177031
4.874629665869103E-002 1.14326461962687 1.94348336711046
0.470674722074768 -0.525414134530904 -1.28129159844788
-2.25002515776690 0.449386783455468 -0.885053167940760
3.56360181454194 -0.790361654227712 -0.698777555599794
-1.97314195889853 -0.629694223213402 -2.14820080332005
-0.915614757520267 0.389702510985793 -0.333192700085808
-1.38075760403907 -2.02946084154248 -3.31022379449166
-0.393666668011317 0.194694377443427 -0.246673663209646
-3.91727324792042 -3.50944453384813 8.21106318490024
-0.995357701761290 -1.40926617832490 1.14508783069639
-0.143214353491355 0.244517731435516 0.182589534174852
3.65955280824647 1.49558535055877 4.57700362988063
-0.384669476882999 -0.537522749445527 -0.616253354069357
0.730279496906534 7.384424465655216E-002 0.278404339022911
0.488948347594414 1.60626577225848 0.704527935676520
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
31.6893921444010 4.65103524168058 17.7946797066705
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.13986065293536 8.33944903672089 -9.44360038575662
**************************************************
Configuration num. 303
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.138792903238073
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.60187286922834 0.251793046416218 -0.133254201145152
-2.117685557571969E-012 9.85512813828157 3.480338842078602E-002
-1.015075693834611E-013 1.401999220429661E-013 14.0968438684552
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.01911001372152 2.04261943893367 13.8131896318359
3.28597334925176 1.05017924375653 5.28331029146269
1.57641993539256 4.30412002125147 1.52163204072994
3.85847136549692 3.47280858979560 3.59326369857089
0.668671054725417 1.31246787434183 6.80500027585046
4.04313272466856 1.35840226588286 11.7570089637922
1.37981972331820 3.66857602616751 8.49072053235721
3.68424367512796 3.79468620794593 10.3950728613651
1.39709413272209 6.83783454805015 14.0923156966065
4.31599742788706 5.93163098408631 5.15644303703180
0.757160352215815 9.00553202549603 2.04689142300772
3.10398942832170 8.45038967489582 3.69720642333985
1.33245847577597 5.81406671169331 7.21498096234233
3.45147647136656 6.38258420137384 11.7328444151925
1.06024699702667 8.69627285713084 8.48319850134811
3.79027613695343 9.62300305237287 9.47163550428369
6.05653453370411 1.49119940894633 -4.214695247385698E-002
7.79837296451142 1.59946766347564 4.63868178286598
5.87495185021072 4.27765599792551 1.27908296108705
8.58166865821263 3.34307709316172 2.07242870341696
5.87899484428873 1.84646197650783 6.74329639556393
8.89152488935705 1.48587527660494 12.6000142292165
5.98542290040893 4.25718907448692 8.65078455525246
7.37275503867363 3.82498981973546 11.3547286134030
5.61490436118926 6.84580019553706 13.6961284959376
8.93703154970130 6.44605924823743 5.11882218459386
5.29121001393469 9.04389345213345 1.83285832951280
7.85444760297148 8.68021041950499 3.23462533875706
6.51549318588369 6.90294749424681 6.60691271006855
8.26141536961537 6.68964545951413 12.4761681392494
6.52795067572074 9.12203467592247 8.36150730843416
8.53374525249752 9.06838669758947 10.5392874474568
0.977420445757882 0.749342423664299 2.23737608697700
3.65631065144415 1.85529354975002 3.90989662532807
1.88053169435926 3.61712991254268 6.529250717720053E-002
3.86047769561364 4.36936861912561 4.95142555786795
5.15424718234037 4.03479234050503 2.71127996355324
2.67458955398115 3.86267302905737 2.64063009608697
1.79189715378453 1.32570531120192 5.73081657157928
8.94067474573936 1.97202797586140 5.74381061411487
0.398309016056400 9.68904324460682 7.43742822929005
4.65163570739273 2.46794408085183 10.7899382107757
0.880351447914482 2.29090396320472 8.04104587147134
3.40764210028342 4.77580712118974 11.7165544215843
4.54575899692015 4.72028803129836 9.25098566198332
2.17823220859190 3.43903989864649 9.89735382985932
2.82312363106423 2.27352115807546 12.3857275600180
0.591875350714421 1.23451473606109 13.8060468146097
1.58251809392688 5.87928198776385 1.33424318616832
3.90127897982117 7.06722065847726 4.00477403184863
1.06691059504196 8.26841612021652 0.585702467723171
3.60581238294516 9.38124720923287 4.95978917611331
3.79942958957380 9.15109531721905 2.41170288822779
1.54260450464217 8.36663241300657 3.28423060521459
3.51162654093380 6.44960544137237 6.48843653101386
0.877503262403224 6.26969492875714 5.68037219998293
2.42116396858119 4.46161059972515 7.45828862401601
2.86928433732862 7.29129008158380 10.6008203576589
1.50447994246463 7.27552266619171 7.82881929862648
3.64699067288060 9.78906388179863 11.0464108843370
5.03888906258008 8.78228458785484 9.03332332617395
2.40285232634173 9.47677056620014 8.78489536553771
2.63459688200250 6.60568551127761 13.1369235463721
0.159355638217229 6.33585721717689 13.1429434219147
5.68968336661848 0.631659951489433 1.35807672780005
8.09695828675096 2.28330462417865 3.16586617050215
5.74829421687244 3.08636754968366 0.219020101794417
8.53140034319012 4.87551685995674 4.74856720982633
0.263400363506174 3.95469729097460 2.42516662729820
7.45541626328589 4.49665471596946 1.59591826562080
6.46691555335308 2.18681695356054 5.27388570547326
4.35148965963231 1.42679555054457 6.51811356543016
6.90671675518273 0.804414071141810 7.60648887616855
8.56901724855446 2.71989009872207 11.6250533364501
5.75846829248956 3.18247398431101 7.52442383869825
7.98389125392639 5.31104211955765 11.7938954101774
0.285526724433069 4.82387463006611 8.07799536043064
7.18325536547225 3.78292502344223 9.69806750894029
7.65332109393847 1.28992574931279 13.6888944945634
5.19994767724804 0.884761248301271 12.8327168927988
5.14002264497036 5.45061110044339 0.490398731323188
8.62538408003978 7.38140057368068 3.86592844548095
5.25103705486255 8.20307514970087 0.415973628599941
7.77888178571163 9.85596860122009 4.37799243354931
8.71695543458335 9.05414061826447 1.89175729834852
6.30033376826055 8.36382349637713 2.89036763310159
8.16508846190698 6.95100689460593 6.44870889766250
5.83946721355162 6.09632199106330 5.42094768408635
6.12528027789896 6.11702736718404 8.07316258076637
7.82471910361590 7.82567930957189 11.4515553368528
5.92092246471318 8.37548895506072 6.87654157558037
9.10309527348729 0.249976029610385 11.6517914792964
0.192214614492364 8.48580561072158 9.80701527239040
7.23126663886774 9.71907651569948 9.81943026111805
7.26881690823764 6.91464997468494 13.7132697861103
4.94763423444751 6.92033083606875 12.2055621102392
7.67296783980014 7.89401436303019 8.56126864621097
3.84429979631589 7.42564280775861 7.24773547220721
8.78977324709947 2.60147039646906 0.815025279437548
7.89506557040767 4.22685233263626 5.40955661299376
4.03005898677604 1.28260423910757 8.98854453297873
2.89121582307884 9.75342245504011 13.2415473324553
1.82461518553491 1.04956682616415 2.65896713472903
2.84453095047986 1.35929217626069 0.723399208351543
6.09706064023369 3.42169665245006 12.0877411092035
6.69254617301658 6.61036018599397 8.65506569479924
==================================================
Total energy (eV)
--------------------------------------------------
-766.271742102104
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-5.968334726027247E-002 -0.340845069516473 -0.453829610904976
2.66040087155957 0.529652016225838 1.00701306102679
0.361133316855308 -0.323874218928208 1.71173720492976
1.22313853026755 0.356089092635774 -1.07776498476793
-4.00845200841865 -0.759414506821161 -0.264430764422099
-3.640072862891653E-002 -1.82989391569114 1.53095827726562
2.15137234993165 3.41364796265702 -0.622125439373127
7.291437127061833E-002 1.39976437753540 0.875928579688693
-0.724810341428124 -2.05633138319688 -0.449579260423636
-4.18174306545763 1.28526424447060 -0.637786347988717
-1.52684078658277 1.952622357498459E-002 -1.92171886867534
1.60720383703678 -0.918028276938817 0.623948670284942
2.03235021647184 -1.52284555252647 -0.713527899162971
0.217153678219648 1.34414900884291 1.91491701465472
0.413906740560774 -1.88848522504292 -4.773689757067914E-002
0.790551921125106 2.13734676044942 -0.698579077469372
1.36408106685166 -0.262112753263757 1.44596135135483
2.57537589696263 -0.368634014827646 -1.34310617573990
0.647632901333759 0.479100707482718 0.934512297605417
-1.98512550175317 0.100713474364838 -2.08838758977961
1.32686456902718 -3.81368204744541 0.115921003241473
-0.704100471316633 -0.651774407957237 2.03516266494456
-0.137789969610209 1.19380697950192 1.60432582863234
0.969887984072150 0.865576432305525 0.868532905503881
0.310439325468677 -0.520901079044409 1.26243087425971
-0.254907156557150 -1.88960569595630 -0.640915727313103
-0.404297130546840 -2.22807370578380 -1.73456621334309
0.391424032874684 -9.450297189499339E-002 0.486642590358605
1.61553256945166 2.08379102640187 0.145107354601763
0.236573573559206 0.796203324330261 0.928627022547213
1.55223497004412 0.745432034816203 0.424715604082277
-3.13304555827139 0.343375012275593 2.80292026189323
1.01052631126898 0.790612287625786 0.271788882485207
0.226176935048377 1.36670797282936 4.652065675444623E-002
-0.892664858918569 0.343357592925985 1.32194411825859
0.374826038652703 0.545564710092304 -8.570879646341338E-002
-0.336388388555530 -1.22992212989655 1.07117822417117
-1.06608668657885 0.120086984778298 -1.19690416183199
1.63643211757332 0.247658333044701 -1.23453095300864
0.670702608091989 -3.634288495789000E-002 0.621591571030452
-1.17250853965553 0.272911364370310 -1.09316686529527
-0.349590153353377 2.13676470684198 -1.79225984232259
-1.10130342775944 -2.65531590318084 -0.416597734213844
1.01722493506221 -1.76774350837145 -1.96926642270980
-0.161237802914347 -1.70785626081927 1.69440583585398
-0.213488953148731 -0.145701837956618 -0.291621186354643
-0.181691822354543 -1.92014219910425 0.156812656695269
-8.067779205683166E-003 0.851943408103299 -2.11028698415542
-4.740508811065119E-002 1.34503328335393 -0.784728659919386
-0.379887626180469 -1.53513651488991 -0.205474764752847
0.699768820833846 2.29494300460277 1.15413711046590
-1.38147726311231 -0.905347863899336 -6.247722525233326E-002
-0.610348322722437 -0.140703663840768 -0.120189268382632
0.530060406934665 -1.03292644426594 1.38408480551646
1.00187332065609 3.76256659974087 3.53410820202923
0.858663474148152 -1.04710010204252 0.240132192388793
2.148605649462298E-002 0.635877266789299 -0.393128033553876
-0.306390282404788 0.182146913145224 -1.53894062624465
-0.433925359549985 0.942722676403102 1.37206360771899
-0.206108140649501 1.65399506843564 2.73046663162086
0.460739466615844 -0.838127433878877 -0.218163102027599
-0.224988150909971 -9.919753323339876E-002 -0.541173021686086
0.425193612807408 0.947280920184403 0.552687037935035
0.611480375101019 0.463748295103459 0.535768674877784
1.29654950437168 3.46256386146060 -1.60414403090033
-0.567386213592832 -0.237041892606515 1.59641618516100
-0.368931305726191 -2.74913330579040 -0.639057841416368
-2.43675428899681 -2.16184852291005 2.37274328847406
1.68493043718389 0.761863179026048 3.543726972809276E-002
-9.916799354328751E-002 -0.390342711207838 0.593216808814273
-0.877700192592577 0.552877992145836 -0.321228029924876
-1.76299606908967 -0.751332437202325 -0.929582858755874
-2.41331032251120 0.246796034456946 -1.30525357916645
-0.123544743098890 1.23048582614001 -9.693175910097487E-002
0.622686097514415 3.31411776583690 1.06770790617905
-1.32548356987577 -3.97191251773066 -1.84704899777561
-2.42337884038383 0.910167953393163 1.29385354167789
-1.28572338861048 1.18325504206162 -1.13683202626983
-0.877878032090448 -0.111982613600908 -0.534197623006811
-1.03628831197951 0.436776626826327 -0.560433649567490
0.190295305321142 2.89630085622425 -1.35271647047725
-0.623419852396828 0.652862486537295 -0.624550810644263
-0.678886109823419 -0.153338337033874 0.706978978180585
0.141175845276140 -0.116209240196030 -3.836828929128073E-002
0.159078171752865 0.164926566524650 1.10659112106311
0.350989676388284 -0.257673648683999 4.406690376506876E-002
-2.10715194121064 -0.129166554205610 0.549686232606394
2.83172498360571 -0.655318520390782 -0.199861704111286
-0.263534845349398 -4.04074693197912 -1.11083651047504
1.60053125880215 1.65372815300738 -2.11482070937352
0.568329774186596 -0.285199477026751 -0.509573913154984
0.337973349795772 -1.17537083665537 -0.752005864236279
0.773402301832631 -0.799031322231036 -0.793070634676901
0.544811831584581 2.008372394199945E-002 -2.228363639570093E-002
-1.47989951255741 -0.476614926117477 0.739647964698695
0.862152730922424 -0.641536126703405 0.377356550812992
-1.22189107939115 0.647566236699744 -0.407990214404945
-1.02013126633210 -4.00715125473921 -3.56666278364290
-1.237717859359334E-002 8.816665905242232E-002 0.486104516327907
2.68028115383362 2.91808609420977 -2.53190946017032
0.123901507458718 -1.29123725066222 0.250840941003364
-1.122708992995544E-002 0.202160607646986 -4.203498621860655E-002
-0.685843961234439 -0.302235590072271 -0.378704234077838
0.381829354991777 -0.245465173284750 -1.048459802682314E-002
1.17362732978303 0.737268223825655 -0.557917184189444
1.51977718648849 1.39611431658461 2.10489860505141
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
29.8794684477722 -3.61089911706490 -2.08174359452493
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.54193899808417 24.8369429684413 -7.47006190873021
**************************************************
Configuration num. 304
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.138792903238073
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.60604949377091 0.266798830242454 -0.139003115599333
-2.129078894379236E-012 9.87690861564823 5.320490067764638E-002
-1.015797058266301E-013 1.458065686661533E-013 14.1068632161267
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.04531166222248 2.05587088620825 13.8248302234439
3.35910907375940 1.01835391997289 5.25098228586088
1.54686061118071 4.37551603825862 1.56807313893251
3.83788594136544 3.47850785454170 3.56046987587066
0.602926861324176 1.23382474850937 6.77563778863047
4.06144015363407 1.31510488914144 11.8489337289465
1.36910739072062 3.75132491266511 8.40894662302746
3.66441334295941 3.83169562156045 10.4297713094542
1.33065408690245 6.79908668977500 14.1048810092855
4.18523708353420 5.94910924631929 5.22603540264193
0.739794177652462 9.08638885650884 2.01927713907886
3.16343699775747 8.43185540898036 3.78873398378900
1.37395070741549 5.80188745943706 7.23196281314313
3.40509566011229 6.47625151847063 11.7750438986465
1.07572030569639 8.65738406142096 8.50169099408783
3.81637276302328 9.63760486352687 9.52729002541299
6.14079091637238 1.55695890795290 -1.159649487691399E-002
7.94709076922056 1.53732671079490 4.59970840967409
5.82477929812486 4.24458727511781 1.28411396390244
8.52981254962872 3.42641580265391 2.05566193377017
5.96986384064142 1.76967192960010 6.76974281887213
8.87308205429481 1.49990248053554 12.5648491541909
6.01143676274203 4.29498752731500 8.70589040514458
7.49085943384343 3.85176345340815 11.3345166517841
5.55472575409408 6.88588196021276 13.8202619332206
8.95457958010853 6.31268181953784 5.11673770301936
5.27411191138163 9.12784612209325 1.77630022807336
7.76456712942041 8.64633712702838 3.27629264645074
6.48763656518180 6.89560839738671 6.62148596179291
8.21760898492135 6.74072333174131 12.5355868517922
6.63228835843124 9.15335000445707 8.31250837826822
8.50220287647145 9.12833589480057 10.5964158336668
1.06979931814526 0.774567532871369 2.21685074350942
3.59091996922866 1.90006148337942 3.89959669107242
1.77576866491485 3.68781838863159 0.107200259444029
3.89675049334274 4.44895907312043 4.79447165859083
5.14913699557309 3.82551371172508 2.70439344012965
2.64550889624326 3.91431980373032 2.60640212829786
1.77589072947037 1.26363536596998 5.61934833350255
9.01546750245179 1.88983993440067 5.68111406113255
0.360936388326297 9.67166500590039 7.46772322640771
4.50945304226751 2.46620503133299 10.6782596780200
0.632676456407964 2.34927050834049 7.98546932547204
3.56406181071860 4.79636701787038 11.6694844585162
4.53564485238720 4.54408200483254 9.29728303035499
2.14370062800276 3.45741992721576 9.80337740408922
2.83971143500358 2.23524257752969 12.4484172583717
0.553963326821963 1.32532237208072 13.6775165150782
1.42362428812796 5.97686991290547 1.32075456147339
3.75743202885097 6.93868155060257 3.99161006152559
1.19685872952494 8.36331509264526 0.611024747507872
3.45149041624065 9.37902404549870 5.00576838176545
3.86456111543424 9.18899170370973 2.55951704231683
1.57457132808774 8.39066910714142 3.41810136503043
3.50772109393814 6.38420502443717 6.60039632889899
0.912825001254859 5.96608819816925 5.67254766373394
2.30657135630804 4.44482779030659 7.24867910944626
2.72816455512553 7.28400263104973 10.5455137769514
1.42035897730885 7.24858610020556 7.91674265932503
3.59307821884104 9.85535080495765 11.1106417180313
5.16486143178904 8.66498547276744 9.12804315506956
2.36961759170864 9.54584947304808 8.73795762592228
2.69433231556535 6.72750997096525 13.2584247098415
0.197601885808924 6.43753427803507 13.0628936605743
5.85322391352120 0.749915809582549 1.34262500181061
8.03389835843774 2.28932996808287 3.17033381036716
5.54150277345056 3.05745957716000 0.118221832445346
8.57368247598598 4.88345389337210 4.56837284987752
0.231273020921246 3.94410981969285 2.37977573656719
7.37442428263448 4.57045258471648 1.61278966880290
6.54563089576640 2.15274000150127 5.24568691610476
4.32885340761504 1.48453684068364 6.39244853233315
6.94241644682524 0.737398857826449 7.48460819802028
8.56874072439543 2.73386229123430 11.5973493470323
5.95971662321901 3.25880483244495 7.50548657956829
7.87168694683263 5.34043373770670 11.7993005193561
0.226222953281075 4.91807276608391 8.09092821574252
7.24039387387112 3.86008695947024 9.65428539043085
7.63803783692963 1.36666924616920 13.6469068903526
5.25662867283501 0.900634126649569 12.8735753436869
5.12742560249502 5.54133454475013 0.533371591370702
8.56544418975768 7.41465652453426 3.94296263640478
5.04287409385900 8.25592754772000 0.446907242893060
7.73528503653227 9.80435045253657 4.41087772729614
8.71669171993473 9.09665011588714 2.03152384456686
6.20237416895646 8.42874930644784 2.90185173900535
8.10026551846323 6.85704018936290 6.48375601872294
5.92377660956522 5.96526683604447 5.37618866969798
6.21298407517661 5.85656327913516 8.10632332158583
7.89088689418929 7.81410803808197 11.4182373748003
6.01393449951779 8.40643143867874 6.83528002619655
9.12634058866203 10.1206892152331 11.6602329705697
0.140423941924364 8.45857522363931 9.81211781253890
7.15899121405732 9.78045220095632 9.83579297632343
7.26683273666799 6.98504014700863 13.7353504716575
5.05025749067719 6.87585840393625 12.2521784123312
7.54177971705689 7.94603775937642 8.46479583942863
3.77184017389901 8.85627526289370 7.01469792368137
8.73062924199368 2.63814476652501 0.890092641839450
7.52421494527668 4.19670152782940 5.82452581178766
4.49096181713974 1.00770459145062 9.01549948194510
2.35422328988336 9.86624014511729 13.2212405532438
1.79003511257733 0.704350469727072 3.15161490817677
2.94516531686200 1.51846884279461 0.836211088567138
6.24707628494947 3.58652746480859 12.0366835304018
6.33873617877645 6.62874038615652 8.85590008626563
==================================================
Total energy (eV)
--------------------------------------------------
-760.860982725415
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.974502901022032 1.11815044039597 2.10021312461236
-2.06970684742043 3.44468630161736 2.590660801091725E-002
-0.129652989454323 -8.598997152168794E-002 0.271195136774858
-4.183982242014732E-002 -0.320111134056927 -1.15231931458041
0.930501667180543 1.04890016734005 0.254939184321840
1.31599416978499 1.27844925680556 -0.975057652623043
-1.04348765638416 -1.40658223171863 -0.446533289952836
-1.59147671396152 -1.15363726368020 -0.834985326040160
1.06519457189246 2.69252785069579 -1.06910249464134
1.11924022418939 0.576331564290868 2.511739433161869E-002
7.502293467924179E-003 -2.25528908299440 1.71593535597755
-1.17046159857060 -2.61232467572848 -2.28116111934471
0.652763093892173 0.737317379194993 -1.62607753832978
1.38346178257042 0.316124689883315 0.977813309923413
-1.73881771841584 -0.369079348393539 0.925867813938295
1.88634469669032 -0.965083788706582 -1.48211339923341
-1.59327365971253 -0.222328435979064 -0.939739608387563
-2.28280379740836 -0.216713072801227 -1.49249007678495
-1.03933147755031 0.230850124952508 -0.613130932513618
-3.05880751846947 -1.43568569962723 0.437512092310038
-1.25365472638742 2.32126255757769 -2.20497269578437
-0.915208189109131 -0.773559153886374 0.659474520419803
-0.301302645235175 -0.744700591557411 0.532288160610653
-1.68776132531619 1.73613385756722 -1.35771787199040
1.15885709855780 0.222199141808877 -1.23001773062938
-0.923365420699060 2.12246290895722 0.360726310281846
-0.160124252661488 0.512858358315948 6.726664980406301E-002
1.31180323230433 -1.802439475328454E-002 0.897578272039378
0.847706438717522 -1.60684788591545 -0.983023155772769
1.35409115124422 -1.09872402605981 -1.90500361725515
-0.605552616856172 -0.396281664826515 2.07235797355881
-2.71518648140421 -1.14603521748209 -0.507944660814207
2.97783377449255 0.545453048099148 3.37615460314129
0.392581528147239 8.663044716301393E-002 -1.417818546725003E-002
-0.221048476628309 -1.36275242071333 6.579821558618842E-002
-0.344076273079278 -0.637475792477622 1.27289111950823
1.05294376566660 -0.289694215365142 -1.00321673407897
3.906257801225919E-002 0.240050587893937 -0.327297127374565
1.04372316494751 2.018760343778523E-002 0.941297960255294
-0.289446960356047 0.562109636960343 0.143976806787990
-0.954975449728780 -0.804123981262500 -0.524284943007940
7.156126261404371E-003 -1.34152080470423 1.40714531783245
0.816555160375161 -0.670018508138998 -0.488145120538170
-0.667661009738343 1.77249958807051 0.820617705266468
0.725322357726116 0.553649386230330 -0.580948572005258
0.690649765814619 0.545260783734515 0.357626981810364
0.247317230406403 -1.07967964951194 -0.676359550519520
1.68275016194684 0.566784001959270 -8.632154656835264E-002
0.186371011425438 -1.59151394683603 1.75190839297939
0.112360404402415 0.298583908596474 6.098597495446248E-002
-4.549620274005527E-002 0.507063781844673 2.143937922781832E-002
1.00269749479803 -1.86049278795012 2.10254637757178
-6.295101540009430E-002 0.669139206599450 -1.01766686816030
-0.844868298386995 0.519718476523375 -1.43248209117220
-0.139877963232162 1.22249987919367 0.637029929872084
-0.193609782781546 0.888505593690378 -0.221573567775649
1.52132745871160 -1.02914706667443 0.558943743977655
0.968668565290448 -0.678964874872280 0.711137011379689
0.285258093193593 -0.560603507432069 -0.283873796216583
-0.380230598762453 0.185564240907879 1.16343134847255
-1.92910592867845 0.362811639916057 -0.449503524831097
3.14843419036988 0.544783309578181 0.738741535602334
0.368629347682058 6.991623622180279E-002 -0.566524299949273
-1.49189818680840 -0.162525530092511 -0.207220432239669
-0.494938592677770 -1.20855857070000 0.909320325796336
0.719326965014299 1.03605294431689 -0.569171873516126
0.834739345451989 0.767463970677393 1.38366217078657
-3.02016714195549 -3.60916995827478 1.91626765080830
1.74158100219680 1.42817392568383 0.699387256432083
0.302479614166451 -0.901503656883264 0.250988141428013
-0.195627735683880 -0.327898764306339 0.919226003655442
2.57646943539532 -4.805700530181749E-002 2.40476283495656
-0.853638831315320 -0.561284864881182 0.215915269548378
1.52931679567422 -0.174832898395359 2.779487358218104E-002
0.132347040115397 -0.842129906111873 -0.990905190980220
0.620133404148579 -0.698854350315916 -6.913763833897493E-002
-0.332407118024960 0.234974010064105 1.58114581707311
-0.149454209866226 0.496131616771801 1.18778683580341
1.56458037007296 -0.342141896084743 -1.01127835692531
-1.02170645917572 0.170563733506502 -0.631623625144783
0.410389095445667 6.815692442656398E-003 0.679939200432214
3.441422631580119E-002 -0.836094879136821 0.343298647701736
0.320501713963486 -0.507977073248635 -0.220105557314671
0.355540707509784 1.21620581417362 0.461150818523071
0.621827666260013 0.158315239719312 -0.588569743913784
1.03934190068208 -0.617474911603369 -0.440821390751522
0.592845566616943 -0.534509803512751 -0.861537255953942
-1.63581123406134 1.07435422313959 1.02191262086062
1.03997440064920 3.61133568946757 0.724455006901709
0.767933801731857 1.95598105890730 -1.67280879387046
-0.892964762094114 0.148923682363355 -0.316447093172828
0.400272849119306 0.839411188670755 1.33219746758433
0.288839969933825 -5.606841892281919E-002 -0.688386528980112
2.06396632494028 -0.196117701860078 0.351509056692294
-3.08556701859059 0.189006602520495 2.75130671310888
-1.41935129257428 -0.250115625235506 6.870905315608621E-002
0.103560016934035 0.152430831466656 -2.971332417908943E-002
0.476941723943025 -1.01860995344067 -0.154922330388617
-2.743660365040617E-002 -0.391471292706942 -0.597019992643033
1.93496239294072 1.21852108903655 -2.87849624284184
-0.607533056921960 9.754332713203133E-002 -0.189904234802725
-0.154154560597500 0.153768942358068 0.292224738861837
-2.95600960418784 0.776420546336962 -3.89707488712855
-0.555268319267509 -0.104030565026731 -0.758548956936715
-0.146853737612513 -0.262379134898573 -5.202335697861103E-002
-0.357581835666425 -1.88838533483814 -1.37047232223011
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
2.85368534733065 2.64156552813994 -9.50455731882353
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.88747785834227 14.7880262265224 0.531064741759998
**************************************************
Configuration num. 305
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.138792903238073
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.61571776385785 0.287059091938511 -0.139312451838570
-2.128683193864053E-012 9.90509232737420 7.172524752873453E-002
-1.021349064462387E-013 1.600332086048315E-013 14.1226609477845
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.96895239789268 2.08725405775343 13.8184617378161
3.34453098584868 1.09250849726980 5.23422980457000
1.52724982847056 4.40200638266649 1.52058338554794
3.85390231767412 3.49111838895217 3.48879705358588
0.664519888023196 1.12288301709597 6.77302984533929
4.06630519420274 1.35577450254985 11.8097025395253
1.29604617116913 3.73857095449540 8.34357766780604
3.61147811773049 3.81322238746749 10.4750908575771
1.34942836648960 6.91069740876323 14.0986795240883
4.20532694122451 6.02403468455419 5.29934809214740
0.734980729530890 9.00996400939665 2.07916412915232
3.14009790267089 8.39996633687908 3.80756762687122
1.46072382428093 5.76308564226542 7.16623471867429
3.45147240470317 6.59205044968585 11.8734525405086
1.11553570765737 8.69110013148198 8.56495383074725
3.92780490552801 9.59009077411823 9.49894932550496
6.11892076235003 1.53628769612213 14.0378733976386
7.92091364296967 1.58782884743102 4.54024709966918
5.76686690590850 4.23131698745422 1.21069956943392
8.44945890278788 3.42681481060936 2.02444400916015
6.02345781275075 1.91547515089608 6.69930193493907
8.87621777312357 1.51050098029457 12.6067461694032
6.02469062728083 4.25247035832459 8.76221031380791
7.49829431822270 3.94548633448516 11.3712462572271
5.50025394666825 6.95641780551787 13.8499279648237
8.87724488024835 6.25705434747351 5.10530789110150
5.33209071262449 9.22119396416268 1.76328877890620
7.85829247034076 8.72393422491465 3.40010573075891
6.51348920043711 6.87663815697996 6.65397952595654
8.17440743922581 6.82725673992975 12.5399094639625
6.57393085683668 9.18939201597347 8.34875932373254
8.45000851116154 9.18555651291020 10.6258612254136
1.11370489718934 0.699853019561555 2.12076488814503
3.75694924234367 1.87233598706035 3.90009813015795
1.74460798039086 3.59534729829330 0.186356200840660
3.95060677877324 4.46203090641082 4.80331625427512
5.23248116152156 3.60142328770000 2.64086062992744
2.63474239420174 4.02195521049567 2.61246205691350
1.83686401535439 1.31346758001831 5.60214465141629
9.01877996151005 1.86905531207505 5.71540966018210
0.320784704486410 9.50887550544705 7.37298382428883
4.51575536899453 2.41262722123764 10.6587659660358
0.558913537505167 2.29588909874558 7.90121975999572
3.52356150968058 4.91470622165055 11.7092740819090
4.58532171229656 4.47879478286865 9.30154441259621
2.14917408793096 3.61632593118626 9.80075728605329
2.80120692461565 2.20112559582798 12.4140431171680
0.580567966776040 1.38298819120553 13.6107042869433
1.30553555075228 5.99171836222918 1.45151590237122
3.68205947780313 6.86860520961116 3.93529512419780
1.23688795842417 8.40202893179923 0.637811958661889
3.44410131162146 9.27003614049728 5.17621878739892
3.88920709365839 9.37333376103409 2.61849382023583
1.51416540540976 8.39755034105213 3.38642687354685
3.50389724472455 6.50929716936030 6.66563652758050
0.900706682972566 5.92124620535895 5.57997221443209
2.35668647185132 4.26806687779934 7.25822476520847
2.78148121540439 7.14383883278564 10.5208906014988
1.31266085749306 7.26956642772371 7.80080253858608
3.55598461784306 9.96960029128935 11.0719343646986
5.10437446850707 8.49775868318304 9.28383996678876
2.39489146745121 9.64568618410115 8.81545933766902
2.79672586232589 6.80926183273190 13.3624445904794
0.187251692628031 6.60676127189749 12.9285747588677
5.93581938033178 0.734706515942689 1.29466241604707
8.00141976438345 2.34519813976852 3.14254592288973
5.58349260389109 2.99495887069026 0.171208092377410
8.40695819254741 4.77716975153806 4.49360827047423
0.245469783025285 3.95055133375174 2.32286218897698
7.28346064899568 4.62174463904317 1.56008774235988
6.57130463517857 2.11552431233263 5.19743569495812
4.46691021659201 1.38457580653140 6.48647237345827
6.86898404401910 0.701063324195029 7.42387788092583
8.68022057014816 2.78162676125084 11.6772991769570
6.01696468461777 3.27253977144005 7.58472696002081
7.90706811367786 5.34822476843461 11.8817274036350
0.300861360836702 5.02572703959881 8.24584837704803
7.34925776010832 4.01066388396477 9.71967198626593
7.60025395747547 1.40795371715013 13.5604110878167
5.19053039343848 0.911764555854691 12.8549281327077
5.24865945718396 5.73271874538697 0.729566783357952
8.58699641555070 7.50206422786577 4.04946741527534
4.98596983138328 8.37848187028252 0.444773738658034
7.71506041120224 9.89781123099499 4.52068719952343
8.80949918239090 9.02746998562151 2.09539781484706
6.30757336944384 8.37055167652871 2.77217140618332
8.13347480028999 6.80942661353333 6.42736548958640
5.86299712919566 5.81230621325927 5.53879670161634
6.40192604595744 5.85238583863987 8.12334635145662
7.94260604825236 7.99334909383456 11.5369975846291
5.96138566261743 8.42159991174989 6.80742085797792
9.12308869508154 10.1157260174618 11.7328072916665
6.651979025936525E-002 8.46498431080183 9.77480328235965
7.22779397358376 9.82898819630243 9.83662576705652
7.11977447032004 7.03446399181048 13.8789615144531
5.07512679217776 6.73624109273322 12.2543951220889
7.43734167641796 8.09778877869161 8.23622011562196
3.95984219526510 8.72603936723188 7.28515108573488
8.49761138223891 2.49397103422016 0.921894664140215
6.62902470229614 4.16970343030601 4.98739669235167
4.41803439840394 0.931127735886590 8.79941136987696
2.80137796205672 9.58948581663645 13.3626943458425
2.51786737532639 1.02891288780329 3.00907589858588
2.76239107114341 1.60283552056909 0.717736446042614
6.25375488510175 3.52428791976134 12.0378954775484
5.72421806243144 6.64874498944174 8.66333134819989
==================================================
Total energy (eV)
--------------------------------------------------
-756.840965439882
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.190529150592466 0.639587450142555 -1.04390486429369
2.49925815735009 -2.94275245134643 3.34042728811730
-0.492762985029843 0.174692623327572 2.03958835021242
0.412631358370462 1.89679033218801 0.272204737198120
-1.87593475224802 0.521638232917218 -0.947474666989190
-0.618989614863972 0.357159670458137 -0.301441286317262
-0.234080276316071 -2.27472300270358 1.91999941032292
-0.228110163802106 1.30700960201981 -0.101719250550043
-0.768973767530634 -0.591869413407913 0.833617195895347
-1.49357247570585 -1.35911035729014 -1.07852441270766
2.53615693705497 1.33841774462076 0.667054390395256
-0.896414634973931 0.644928200373252 -1.34704551003125
0.458120878760011 1.27797261724423 -0.798757495524843
0.334817482739464 -2.01450067518300 -1.50354137434644
-1.93734995111756 -2.46113562313519 -1.04266338886106
-1.62603990707533 1.18920250085537 0.775786482394429
-0.875437231944277 -1.09000484414172 -0.369247072495230
2.30223783852971 0.136120296963388 0.903827667735328
0.144221409655890 1.48835476110813 0.871779229598271
3.705441962743828E-002 1.63932076524279 -0.687869249535461
-0.829119510345805 -1.95821036726643 0.976118336486179
0.167486689303545 -1.02963426414032 -1.46699024323531
2.51643540161895 1.70432359942410 1.62287730597165
0.399936446437263 -2.90881528994764 -0.898100140134629
0.494538397199867 1.00591833845448 -0.363265348219093
1.10867615401762 -0.740079763418167 -1.79375101314615
-1.12193291598684 -1.51913748863343 1.90104730362691
-1.56533030805260 -9.837464524878135E-002 -1.40642614978813
1.83770573643427 -1.15819308646982 1.965527509742105E-002
-0.473585911092386 -1.35035797712956 2.05400710244310
-0.287644144007035 1.60297835828997 1.12714646140334
1.42074531394642 0.118925734638991 -0.833687930713028
2.33473011137374 1.30647474769208 1.51045900351247
-0.874102230989064 0.528073331235907 -1.37548463309431
3.445799076657209E-003 1.07916672419023 -1.31315645264220
-0.142544334257359 -0.965656469970216 -0.131903666952138
-0.601665764649300 0.368442970275104 -0.351904330531328
1.23031654415175 -0.502790501461821 0.127147540307041
-0.839437917714988 0.388148701621378 1.47603225878532
-0.739273616181106 -0.182769988641980 -1.37078712185329
0.669729862337943 1.71888147403418 -0.295565398025328
-0.142887430859226 1.19994814754645 0.326008988574281
1.60841541091603 0.569114419815815 1.05150626652101
-0.285336591859471 -1.40626616722590 -0.881044440113964
-1.24673466866834 0.674294642102426 1.11584522626763
-0.857692806242071 -0.645628684151413 -0.665477629088363
-1.654110342747952E-002 -0.535886470743150 0.286902978430829
-0.286364403040850 -0.729266031438576 0.317008118029651
0.584820901381887 1.65427991907994 -3.37820269254054
0.831920003419563 0.437970598026004 0.895458540970447
-5.385680492737598E-003 0.306075583340993 -0.480714545678558
1.628537919411297E-003 1.63571903424187 -9.016172593400290E-002
0.181624709745883 -0.968173969611579 0.230497898192678
1.87575482217955 -0.788620781327319 0.619622547920726
-5.239405848443244E-002 0.195233407234358 -8.080310645622724E-002
-0.869483188784477 -0.318894015467531 0.729187214200620
0.354594877634067 1.36897099790797 -1.02482414275148
0.670688105280557 0.681670980034646 0.893345764041165
0.946263886116784 0.279152956075432 0.567495927332079
0.211947868161796 -1.16885873400468 -6.500130217394626E-002
0.981961167968500 -0.182298424668255 -1.90409967114182
1.72396577218360 -0.811125943681154 -3.344647916852708E-002
-0.755667503557928 0.307044809178387 0.287340117882663
0.795143522849854 -0.110874640778481 2.30331949589480
-6.791247095322761E-004 0.216958923772790 0.452343232775150
0.319808992141507 4.828587826671508E-002 0.302439334463432
-0.577400656453547 2.18935592828080 -9.226981159767196E-002
-1.80341208625072 0.211144538775582 1.08101027632855
-2.68721718677757 -1.41065378950814 0.673090374623655
2.23721063007502 -1.77170145438673 0.751445999712800
-2.01436880804199 2.25052018046894 0.499737140687722
-1.23681473627193 0.264601444048601 -1.37537438260301
-1.14262469756624 0.576714619494638 0.196334843849376
-1.04519230860768 2.35547755430750 -1.10260764693880
0.412737024782750 -2.01104671733926 -2.85019004216241
0.841685415636346 2.66503804067645 1.17388450640902
0.276867615633571 -0.273153590419537 -0.254740200955651
-1.40218463849507 -4.957489821309981E-002 -2.597489658342138E-002
0.779473976908499 -0.801643208308783 -0.194621871315921
-2.861528439422969E-003 -0.150268599878562 0.107646364165434
-1.70655351670973 -2.35032098588444 0.597063279672659
0.333875126493280 -2.06277733492431 0.827597908868662
-0.172837916450640 -1.31651991016141 -1.32998017007532
0.131105248399151 -0.610339182455681 -1.13547186418931
-1.99491747931540 0.399289542459918 -2.760014857144284E-002
1.67069136831761 0.719107508830750 0.569627518007843
-1.62517609931704 0.114447832506135 0.855135713032104
-0.316022620578097 1.63463044488565 0.150590631994665
-2.94458235441891 3.97633046544196 1.38271318561308
-1.44998428181878 -0.463376692841014 -1.04167313228767
-1.76248277848438 -1.15810249637142 -0.175210914003916
0.261482833343215 1.60049720739061 1.17288749015920
1.155567336482834E-002 0.224960582113570 0.315912536802927
-1.01203014300308 0.186352958008125 -0.976490786468475
2.72930618342418 4.221465313109666E-002 -2.15287054551699
-0.205344535328402 1.39247369837815 1.22307597391265
1.72840284379425 -1.20741998641468 0.649553128591466
0.699568884876161 -1.12910689340762 -0.809345941044446
0.288222305914587 0.351331182961794 -0.232245181444752
2.29025276314181 1.19401589452906 -0.409922967007122
0.270620334464221 -0.186427914284315 0.112556885488854
-0.112818306686175 6.165007710157390E-002 0.168272419545149
-2.23174653436293 -0.562391145081319 -1.99301657128316
1.42432454779032 -1.51819252193548 1.32294605256732
0.122605609790454 7.516013955005922E-002 -0.205270373635816
1.79523846193201 -2.65318483214527 -0.855795069767823
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-9.93223178643852 -27.0420682593906 -26.6809439847649
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.92065074071462 -8.10451098908655 -8.55596549530535
**************************************************
Configuration num. 306
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.138792903238073
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.62842970486800 0.303525056148009 -0.141246582115190
-2.129977731744125E-012 9.93862564271557 8.024841450981880E-002
-1.023561132032162E-013 1.623366822421258E-013 14.1450910343828
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.98800149577750 2.09659012965945 13.8422833879316
3.41219897043146 1.05908146196476 5.24492145513752
1.46565802799519 4.41369107749798 1.63749926533188
3.90893599350381 3.47737764239717 3.45732179677173
0.646212012147172 1.15398657863345 6.67166340997633
4.01259216761634 1.38140517613417 11.7530801083452
1.28230557385948 3.66379155082704 8.41953241844162
3.60460871395230 3.92553149915494 10.4662187411158
1.32206258615495 7.01698400584925 14.1602162646074
4.23320200700416 5.88658024375578 5.26306109218841
0.785608891734438 9.09562006360957 2.14634563062524
3.18020805665958 8.45202002417950 3.79059034008040
1.61121991077312 5.74384760951396 7.13892655830965
3.49559756023096 6.49368761340944 11.9221564215116
1.06719222555235 8.58695480808587 8.56055246029357
3.89800721425734 9.65888319641556 9.52311506845839
6.09111993520104 1.48939875785978 13.9634340112770
7.94614594094757 1.58528770796422 4.62386377566237
5.87627097432847 4.22627791334453 1.22745085539218
8.47444325304608 3.42207431870109 1.89288164584269
5.93859757093895 1.86028882687025 6.72118896498722
8.94636808059482 1.58393033075393 12.5478918135992
6.09732176813545 4.31235952607109 8.76420207871107
7.53602897647841 3.91060952154874 11.3230346692745
5.56914579620564 7.02597031536671 13.8788000101859
8.85895999838237 6.24555538704321 5.04327870152358
5.39367755355794 9.15437571465368 1.81946828164073
7.89387608394990 8.71456329302117 3.37893821988667
6.53321333248437 6.92271948150473 6.70106671571028
8.27038498137669 6.87405370201788 12.6034180946479
6.56280819634314 9.32340730768922 8.45197855362209
8.46876051126066 9.23188925115493 10.6228972796931
1.05256486389727 0.707676868333789 2.01556406645009
3.81889433455681 1.83930630527189 3.75658421800553
1.76353255892994 3.60063901079899 0.239250490474344
4.10959048489406 4.35615269564927 4.78861039759956
5.32375527142087 3.54973874827852 2.63386086686679
2.60345185791437 3.99691428366334 2.65968411532709
1.90866429270740 1.41621102886408 5.68479697750200
9.01253594680845 1.87927921254220 5.69152299587373
0.361310305756494 9.60493376578062 7.40603580548512
4.58001811132519 2.57169811888233 10.7486612764350
0.673743487124013 2.30756800588943 7.90290052996315
3.47701100225909 4.92411842363795 11.6634767878446
4.57071948362519 4.49968082474148 9.31402689809689
2.13255158991053 3.71421081679003 9.78301740713972
2.69694623209946 2.24496851569784 12.4200650085862
0.572647724147657 1.33532922819676 13.7527262994696
1.35567164099770 5.98251314927693 1.21487982287058
3.77464950407434 6.92473208462485 4.00453643566201
1.22843305485308 8.45445688789755 0.723769309827768
3.39177946497395 9.37719666109395 5.19162067458941
3.99004074122195 9.38441816822507 2.62535540719884
1.67583852628067 8.30435333851515 3.31546598451291
3.53719435326234 6.63112373230050 6.55297091735673
0.819124550793183 5.86124893207030 5.62305002680418
2.45207095521384 4.22988877140572 7.25443058678788
2.82837109772822 7.19295341622494 10.6450627141035
1.42818149693852 7.25317875971171 7.78024892882308
3.63580946837440 9.88815947380306 11.0967197684950
5.11180716791686 8.47505337955686 9.27249041145761
2.42583065301996 9.49663309538555 8.82796489431862
2.74857899386713 6.92099767979708 13.3765350848809
0.208137023719022 6.74481453212927 13.0494373699950
6.00445701796997 0.685321223326061 1.29909065013417
8.09277371363948 2.43796063286707 3.17002661383834
5.68131007262057 3.11107567324800 9.935031887868626E-002
8.17079939091037 4.85803940829655 4.55116456901154
0.187459545333451 3.92581313962630 2.39922805855605
7.43414746948589 4.54268691475364 1.56591346856562
6.48961453359249 2.11775987147929 5.19247525647968
4.49604777619425 1.27878309491671 6.41456007662763
6.84698599237665 0.739300914066130 7.43827789207479
8.75236594906815 2.94371707098610 11.6721428804747
5.99881754441070 3.35025259748863 7.49603253621081
7.93688309088315 5.44679116147161 11.8308653520493
0.311825755850992 4.96554447338812 8.29289805955472
7.33767662957258 4.09151360366156 9.74093794093142
7.62005013794282 1.26013674259563 13.4772289148448
5.06411237369537 0.920831870010314 12.8389396048429
5.13511001471544 5.70200917922817 0.822570847416451
8.70078867390536 7.42039625812437 4.02079956720967
5.08097010763014 8.38104023151476 0.412398012459931
7.84877155341398 9.92328031066435 4.45177181471409
8.86022052891806 9.11163776473500 2.16290031696170
6.50431352430402 8.46526573295661 2.77619108600900
8.13424917658624 6.85487066136411 6.45484606020894
5.88811930660925 5.90464331824713 5.60181584736507
6.28715820253520 6.05458063744305 8.20752614166421
7.77109302941713 8.04928116285370 11.5179575134037
5.84072173111594 8.35208195208475 6.76517044047302
9.18678068524861 10.2200593807515 11.8338010879781
0.132433773952800 8.51272454944969 9.87783225070036
7.26637620083282 10.0552159376652 9.87208530309258
7.18915781535890 6.98549906139976 13.7956140035085
5.07723043147648 6.79587475288361 12.3216659000740
7.45507415098189 8.06035354310145 8.53258859344412
3.57978569735335 8.08813942365234 6.97945869318175
8.67314999934925 2.55562521451581 0.699390269283995
7.65644055804642 5.15223663538098 4.00998524883526
4.55345253924922 1.01674110614270 8.76129528213405
3.11651072254697 9.31016862764470 13.4702638834926
3.30160324740188 1.76240723156101 3.27925918523598
3.01566424375871 1.35397011315210 0.626437789229792
6.24378499810259 3.37939411917748 11.9730639649831
5.65497169006971 6.71409776734673 8.74169372818567
==================================================
Total energy (eV)
--------------------------------------------------
-758.032594079759
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
6.688612892562117E-002 -1.10002398810031 2.07991031841895
-0.557697010109973 -2.37258115190080 3.26650497838144
-0.197510742551894 0.431065330962516 -2.53899226571168
2.22413829089728 5.39771324133378 -1.43326274294426
-0.270525987123482 7.696617559417011E-002 3.19106662609334
-1.90801489643549 1.02409366369533 -0.598201522807276
1.17882505344705 2.20740127197646 -1.08102435640427
-0.310984099988175 -1.41696710658855 -1.32495734017607
1.68339352277726 0.804047486516406 -0.772621430127650
1.87025050762377 2.86047119400437 -0.564015521200771
1.18574392532659 1.21131217693874 -0.292206742224197
1.16543838325705 -0.366041499800899 -6.308348518130018E-002
-2.05388507766176 -0.620177289877172 -0.202080075684531
-0.999698321653654 2.35478911386402 -0.202703133435512
2.921869443272870E-002 1.45735231502677 -0.394063047984900
1.09677520827603 -1.24548093653251 -1.43612413510146
0.734753060512684 0.349740105016581 1.36968352462078
-2.62934903520065 1.11155476107134 -4.20088754965839
-1.07323178636913 2.56441024776301 0.135670157114531
2.07311314560694 -3.97104291691976 1.34838125124801
2.41476269062769 1.74784428545361 -0.351209677008048
-9.634276252075449E-002 0.454010167175826 2.09215475203419
-1.63371128930502 1.64738965276057 -0.612933781821384
-0.880498881597885 2.23477851432388 2.18854142030343
7.431721473323138E-002 -3.36025782583735 -0.264836342884448
1.57932319400470 0.269837349529950 3.97046889375078
8.615669194168981E-003 1.28043808597513 -0.607560985008448
4.11533290281718 8.097503756625908E-002 1.55140559237677
1.09369337380886 -0.295917200020412 -9.234946384536986E-002
-1.79340471153335 -0.288977714107493 -2.93842321288492
-2.483400854736673E-002 -2.51444355711501 0.843418344344247
4.530247817082084E-002 1.11965472094948 2.09133057888004
0.897940247984165 1.15173169140511 1.14246884380598
26.9614554791514 4.38823007833425 26.8873476903706
-7.457116034174623E-002 0.795308071484108 0.604668801018239
-1.11923524362036 -1.16327848464406 0.220474734220054
-1.61094047620646 0.362626308432838 -1.621683421256043E-003
2.84600783253985 -1.06108563522240 1.85596602284561
1.02792194790083 0.511416635554374 -0.643363286039100
1.00698366324918 0.851839890495105 0.722066722916677
0.545824815194443 0.539394128094283 -0.253864681407286
-1.47679334248964 -0.712840639122680 0.657525500131720
-0.113085832985344 -2.58782510140711 -0.738413837386749
-0.107472366315491 -1.33507104588219 1.43439960786510
1.70600047482432 1.04192216398702 -0.734595213229396
0.552047135775609 -1.20353337275223 1.35763824308819
1.77559631023689 -1.33602766551022 -1.97350544814128
-0.488918182203514 0.441813328163489 -1.37433630684594
-2.778012920409740E-002 -1.85440552547966 1.65980990949739
0.573093216772590 -8.418968404754021E-002 0.394749110818394
0.275486503811966 5.183055660274821E-004 -0.944914226607382
-3.102098682402390E-002 -0.586599438816004 -1.63065372409455
2.790280156072903E-002 -1.22451562167550 0.854976031187432
-0.788575579888347 8.382677955722667E-002 0.111653368093530
-1.73815100661240 1.45179211321652 1.81139566933013
0.668129212562029 -0.713844574257962 0.761430962194682
-1.05441722143979 1.68469132259405 4.133783790425140E-002
0.485534234261757 0.179109711662714 0.246859606637423
0.452511013555214 -0.531187008777797 0.148358011247025
2.328940817829008E-002 1.71647458503658 1.15764277791444
-1.899947749051072E-002 2.52303557698251 -1.03126754129583
0.680254103761484 -0.440195859384564 -0.273100648988482
0.405548993788132 -9.684077459070424E-002 -0.589260583285168
-1.00501332627867 -0.339165346432825 9.964615408132454E-002
-0.763343586640922 0.267257054032124 -1.13584879670546
5.975243246809999E-002 -0.666381129172852 0.858401264483610
0.241799715046461 -1.91688866336605 -0.852244954545824
10.9960512464492 -5.10410343223427 10.9161537906605
-0.622110767948975 0.211051875062981 0.683837628469965
-2.20606142438611 1.87248375635887 -0.408586940506961
0.220241609600665 -0.105056213871999 0.444587541064328
-2.36352857247956 0.559140935540774 -0.695234805894280
-0.729651377006275 -0.175452731006851 0.395765808358967
1.00191993334836 -0.868750726098093 0.169726402030380
0.217301225994494 -1.45678441354180 -0.737504314642629
0.307104785912206 -0.569162488448594 0.444239480754266
1.31870082427090 0.316914355957964 -1.07403628826545
-0.365849607373331 -0.365585596687637 -1.36450134185730
-0.915700499054183 0.570468277493949 -0.233594337313939
1.14015704786318 -2.806851879885610E-002 1.38744411974696
1.05906007321952 -0.356057857918604 -0.756775538329139
-1.45392245164165 1.61403285282774 -1.98322423988221
-0.291889696847974 0.554519354510436 0.903738209432585
-4.718948583183583E-002 3.195458544463281E-003 0.162299380867219
-0.903906948609597 -0.343824618568730 -0.332845888363783
-3.56875970581547 -1.30667609909572 -1.07018777346670
-0.127329729988264 -0.588017406102460 -0.736942982736998
-1.87522057145803 0.245375790971664 -0.771046425306967
-1.40899833044530 0.110178764289783 1.15126134718738
1.08418600287276 -0.562120049738475 1.369501229278554E-002
-0.140158150361832 0.897945899992933 0.931992526737285
-0.232880168884630 -2.54231003280963 -3.26953949156773
-5.527930618006247E-002 -0.342131659768751 -0.653800540071072
0.128490210003148 -0.448953531632455 -0.332878630192272
0.610249736531457 0.256203834899554 1.08520181170951
-7.554069507316728E-002 0.430529139133571 1.19670610933914
2.047799412123981E-003 1.05788313439309 -0.243282570226245
0.589993585156127 -3.85098261620095 -1.67181204606831
-0.174571411528546 0.614228572406991 0.746526258579314
-11.3153777588616 4.85189725789627 -11.4811368123148
-0.787057124452590 -1.27340281865804 0.889538455588716
-0.188130252751068 -8.443955491779497E-002 0.221037474346595
-29.1672710689676 -6.87452804656898 -27.3734886085185
-0.767085531105120 0.130848981805301 -0.614640777422836
1.22644265750192 0.684578124359231 -0.549437828552079
0.858554687160122 -0.985525420289859 -0.383688580179056
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
21.1628402401227 -51.3796518498023 -3.99792563144137
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.75839968850003 13.3627737510363 33.6496512015586
**************************************************
Configuration num. 307
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.144830954098567
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.63543502659937 0.306390737076135 -0.141347540915408
-2.129221312630951E-012 9.95052547656609 8.267557164880845E-002
-1.026277774109223E-013 1.661711333477044E-013 14.1540381717141
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.01241468998864 2.08493228446621 13.8794068687654
3.41405162131908 0.977688381418916 5.24164035595944
1.50137839587944 4.42598861500635 1.66301546738734
3.94176343549642 3.46861573624668 3.43500794076786
0.648279036058760 1.17493032272958 6.68168278610419
3.98410560714323 1.38395823784371 11.7517291743327
1.33906613444188 3.69351230110128 8.44675957253168
3.61261669999025 3.96906119632995 10.4325938334509
1.32202008760680 7.01453283358452 14.1541960393976
4.27312686093489 5.88519157521244 5.21924942476854
0.801861442768627 9.10628072518423 2.14898933206337
3.21946850002667 8.43157472669269 3.80889355915541
1.60911107941013 5.74921063410819 7.11241731640191
3.51196406803903 6.47836265249220 11.9284651711924
1.09036864291613 8.61021863906501 8.56044635721299
3.94185972798765 9.66414499156617 9.54091964861928
6.08568287586199 1.51745416216394 13.9748001331209
7.92392217130987 1.59875372915021 4.60384563188992
5.88560630932571 4.25496469919945 1.23297022065094
8.51788917522136 3.37531701481206 1.90608029184718
5.93538042166634 1.86745470099773 6.68961128802804
8.94432089573619 1.58696025530202 12.5336708574157
6.13040228616939 4.34999242465377 8.74461619323898
7.54144126962047 3.93251355682728 11.3417478539754
5.57910798158870 6.98721799631414 13.8980791932955
8.85677892617285 6.24585411558174 5.07164928793541
5.41455739619568 9.17598387708918 1.77382491636966
7.93414648274983 8.69017496816317 3.35621004670671
6.50231173878057 6.92962994795212 6.69843627849908
8.27617016515074 6.87556719560524 12.5971802718498
6.55777604435171 9.36710939317081 8.47299620678272
8.50185702451144 9.26609366720002 10.6414624052031
1.05317764242453 0.748327551842110 2.01863771542373
4.01108910403020 1.86060374096764 3.89907994324228
1.77721451798885 3.61459806655747 0.280548034232195
4.10563350486917 4.32607574774643 4.80848019042828
5.30967327726308 3.56743358061955 2.60874192333022
2.60880872675440 4.02166187815378 2.69731978996670
1.94599084345447 1.40039497763591 5.67110721004991
9.03405377995175 1.88453012840823 5.67730708915933
0.399780930187655 9.66161776318384 7.42997692860622
4.56977454254742 2.61287740752097 10.7400100277015
0.698729392906109 2.26384486041290 7.88336079377159
3.43384515895360 4.86486384354661 11.6999292644203
4.65196295571324 4.52655713821315 9.30598482034615
2.18656969732679 3.71089455121072 9.78740353384298
2.70376007192173 2.22712926192077 12.4016280269599
0.560276159109784 1.31710845809803 13.7500882377561
1.37120050039261 5.97705453037801 1.19192451967892
3.82381553403638 6.96042305617776 4.02784645924015
1.26455879121862 8.47677963691179 0.737045410940983
3.36043525591479 9.38005674933695 5.13446079134154
4.00057090084741 9.32583815023215 2.64236974075974
1.67938533049963 8.26608413917521 3.29417603417126
3.47531607254770 6.68326910244129 6.54221410919728
0.857605532645590 5.84211131255746 5.63850097158260
2.43346527705342 4.24286457466726 7.27345315520623
2.84076344208835 7.25335851764625 10.6631509334592
1.46018576247416 7.23290905381961 7.73364375133798
3.66850933336872 9.89799201512749 11.1304140768332
5.12392233353563 8.53704747438587 9.22289436059360
2.42466041030728 9.42546466063096 8.81259385229526
2.75348868132353 6.92280803495373 13.3752857158186
0.214593809179347 6.76623851458594 13.0638610262717
6.02574292030110 0.655472446593904 1.26229305523475
8.09805129800098 2.44041618520767 3.18192456597217
5.70470909136683 3.08023608052517 7.515115653891284E-002
8.16047607135924 4.82917091636324 4.56726315893749
0.185741446682819 3.97170166129731 2.45682499915394
7.44944727057520 4.56740473469950 1.53685912488196
6.48524731115588 2.11679678243658 5.18714491222293
4.46629402272276 1.27157985792023 6.44688406112786
6.81741234816360 0.692266716847036 7.43589283854210
8.78924393676864 2.96631071358834 11.6396627842927
6.00570381311243 3.37142150503838 7.44461542546781
7.92661254761592 5.47725238285157 11.8255477114674
0.353440500073960 4.95779043237916 8.25178391002804
7.30126886154355 4.13133989869895 9.74599342991412
7.59200731118138 1.20264267744342 13.4560829268206
4.99511600005633 0.906053942982606 12.8337898573167
5.11299299546126 5.69350615390628 0.782463362253915
8.69046746932858 7.40734216893443 3.97496592356687
5.06546507806632 8.34874000644053 0.426321567036554
7.90028827304972 9.93728452358384 4.46983181792919
8.83669804448053 9.12672986061444 2.15940086009182
6.47594187975269 8.46297890165270 2.77950700964348
8.14660302745192 6.84094964464467 6.39032892312548
5.86863413003410 5.94923970120439 5.60443843593479
6.25406521142575 6.01522144247765 8.24521867438559
7.74347510658792 8.06098034873731 11.4955243122462
5.80328990457632 8.33640625707290 6.80938907191244
9.22801336518597 0.296948390950343 11.7205974550586
0.113284311356540 8.48421946035678 9.88166796843689
7.27647304445019 10.1184870457087 9.86207567371039
7.19535990371912 7.00417967655510 13.8028474522762
5.02351071362578 6.84413225395899 12.4138749377514
7.39008081912102 8.16603390961351 8.48102646401018
3.61540259814144 7.50104860722235 6.75188025674846
8.59975708751057 2.44289671325470 0.800316827758110
7.20818152296293 5.44648323525186 3.33699669027837
4.44455680236206 0.807151976730190 8.69601635169298
2.98016067823811 9.39116929392829 13.4065004159744
0.862813773442298 1.19064023439591 0.740513167720040
2.98619127376564 1.44827611683373 0.609383162517055
6.32702756230693 3.47971023534894 11.8361516245615
5.78419149291431 6.71175468785875 8.76319866263917
==================================================
Total energy (eV)
--------------------------------------------------
-763.808080874147
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.77159833112877 2.63090214237766 -1.12505498639742
1.40176761391403 3.28293580708731 -0.648200886178936
-0.830224588468358 0.539892579733502 -0.609644198821985
-0.456962539907817 -2.23527639055615 1.62506935698319
1.37486438536740 -0.182247405447807 0.718207514998368
-0.994770700228595 2.02039062044799 -1.81063880575111
-0.540370444494764 -0.716854893020596 -3.28273367105228
1.91339183766207 -1.75465157742049 -1.50739439289986
2.50102150116215 1.36600528235424 0.347658690206673
0.177066517396797 1.65154728031247 0.130220796504779
0.441673814831366 0.409981406099135 0.917974052994909
-0.183637387971260 1.27142646904944 -1.10370665466974
-1.84643450836646 -1.04253488365963 0.345702677696923
-1.92350322627305 1.79221807721534 -0.238193604025944
-0.981711118523579 -0.303958516908494 -1.65162939627409
-1.97110315407303 -2.87320333076616 -1.43864571099626
-0.590299954799437 -1.64929745756437 0.435418377251573
-1.29445127453331 0.544646310730658 -1.97867574215522
-1.90891643724663 0.860091846194527 -0.345991740894933
1.02314270503427 -0.820967134218450 2.98631529549552
0.749344162067686 0.472335186268534 -0.131169197495198
-2.72058748590198 0.213179493236697 0.578745136303432
-1.87903579457598 -3.982662414180255E-002 -2.50478986259671
1.10262704901274 3.24532801400008 -0.524364043629700
-3.530705653576523E-002 -1.48050351464363 1.30392373378842
1.49490587699535 -0.915292243615447 0.439908174747138
-1.47481723571029 0.128845644792869 1.61867338854779
0.595216539244802 1.11481493218283 2.95624811595049
2.66239107521439 0.313398810463280 0.190497081353981
-1.87452021020978 0.804252586077683 -2.62007144177125
-0.690019498536819 -2.16206435786349 0.639806514893893
-1.49278393549685 0.546386231441305 0.480133118767927
-6.085491294008329E-002 1.21611523040764 -2.13963767367030
-1.88037241312772 0.371045726170058 0.763894941550485
-0.326502574147439 -1.12537959538892 -0.884734533807650
-0.689435655069199 1.41275278984599 0.573239747392521
0.387674726227874 1.33371506739001 -1.64168705848567
2.33239340242825 -0.198256905834339 0.943924573053657
-1.50726591940442 0.239353862423111 0.861739772993602
-0.190397886210407 0.779919786376735 -0.239941311697861
7.295703379185058E-002 -0.782949424824139 0.262212345569043
-1.55586544688104 -1.60201780943579 1.13848062949192
0.896572248878717 1.19509476622739 1.73894778903830
9.604622013960745E-002 0.867930796687726 1.67512336020513
-0.893391065173111 0.899423218708041 0.760506368455145
-0.557341988454365 -1.20054682362680 1.20283678342145
-0.381318900848778 -1.07441434725730 1.905867857088005E-002
0.878626981129842 0.770024649106199 -0.398589506721790
-0.157821601950438 -1.50978269992842 1.48009673853824
0.809909765858639 -1.44431613799010 0.338329666776904
8.674323025260892E-002 -0.474251544084641 -1.83421038398280
3.704117548774572E-002 -3.02895092041779 -0.841496940809258
0.926977337489772 -0.915405294842534 -0.581362024070004
-0.433536015284089 0.780690987534491 -1.618363083928816E-002
-1.73891989175515 -11.7544760335156 -3.06668508893198
-0.673308248128155 -0.458815681971749 -0.441361137361004
4.793882667265802E-002 1.74968933079280 -0.265209105231743
0.889296704783693 -0.623472120407755 0.734955948357615
-0.483601273344088 1.50846403858692 1.62343079788853
-0.371102894398909 1.01172033297666 0.102873904873985
0.463195143404542 1.59634716960567 -0.106115398748401
3.14650296225771 0.719498242121396 1.44207667175104
-6.492417349277166E-002 -0.105838604122679 -0.660081232957285
-2.09497116499485 -0.461238975006185 -0.664618121354862
-0.415160553611398 1.31696157444789 -1.55360127577750
9.981979141834721E-002 -0.350410331410123 -0.135510278703920
0.336780638367627 0.348628826285788 0.131490763791025
-1.60608348164454 2.00774972125346 -2.71504608468680
-0.792331695942188 -0.507105885475720 -0.766294310129921
-0.612238881686433 0.502675456865359 -2.111913135624346E-002
0.812483620252653 -6.811960781211342E-002 5.323471173866675E-002
-0.745347546469891 0.310993079733219 0.641338466628733
-0.812431472094591 1.54442878920957 -0.511176163293973
1.04371704288149 -1.52985940998724 1.11477032958491
0.513607261614620 -0.608768813761919 0.522087199873481
0.430276082357000 -1.07859442475285 0.446886100945178
0.352403837156479 0.586850709552977 -0.253282153704405
1.33399505510691 -0.774960884171622 0.374564249317363
0.730259167034812 1.11802587956891 -0.998688388165519
3.00658911300307 0.402471819752742 3.32295709504925
1.35630053726260 -0.812073183268429 -0.444699083753538
-0.578371403289204 0.331303621622669 -0.884144496744166
1.008915421296392E-002 7.253328981677010E-002 0.159594008077188
-0.135387385305728 -0.993286867169085 -0.937440496955348
1.73660112181220 0.565954610197899 -2.06855931989867
-1.36152901096062 -0.940647156369924 -0.513086069987671
-2.14590937492186 0.302594801406848 1.62070305461694
-1.43862557048575 -0.367484207820034 -0.901602711100113
0.742222853776662 0.507462977697109 -1.40176979354495
1.66946767668422 -0.401485906600290 0.423018929115216
0.179709601149683 0.345152415185034 0.523705171481162
0.221519616429444 -1.46662593851374 -1.95532654281686
0.384238309806193 -0.311397626945111 -0.995342671721823
1.05866915799187 -1.00599155041031 0.754328777414068
0.978142797694798 -1.978842371150698E-002 0.760101548108533
0.334693724578479 -0.280557977952755 -0.936399128744670
0.906956549927880 -8.700843962210281E-002 4.840863945626107E-003
1.57579203420127 8.81220070053751 2.04943662620437
4.713949117725531E-002 0.409244180425116 -0.165641190777729
2.68062557430836 -1.77564775305892 2.82940351682875
0.190989469143706 1.24871578674888 5.874748766210127E-002
-5.817993658547095E-002 -0.260461167623447 9.704938001299042E-002
-1.77183680141914 -2.77259320132671 4.21908330689856
-0.105696258181546 -0.574668649585532 0.144367123411419
-1.20487686342626 -0.543343916806188 1.01265017530866
-0.489160850402987 8.192768429167988E-002 0.838474718724453
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
4.79052980756455 -45.3013996523281 -23.7724115316927
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.94591875729105 19.4516951117862 0.938870763926115
**************************************************
Configuration num. 308
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.148851255923502
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.63785622465063 0.307387255866693 -0.140605627620821
-2.131242247354996E-012 9.95372377740585 8.346931007286937E-002
-1.026467841331167E-013 1.647509976432965E-013 14.1566595075575
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.02250677206354 2.08657917125054 13.8924534011636
3.42314646840619 0.964717729731829 5.24615204894086
1.51004966707329 4.43839949417985 1.67403561483615
3.95098376840191 3.47059845665200 3.43234079969840
0.653935515086597 1.17585691659292 6.68166221149069
3.97585557825446 1.39071116048870 11.7516059960757
1.35626943269219 3.70399943531339 8.45084938753624
3.61827718146385 3.97423685290233 10.4218578536469
1.33492551517473 7.01784855419864 14.1522449533687
4.28345180308145 5.88194781944218 5.20984287845473
0.806332295129874 9.10561774426706 2.15016864156123
3.22939727472751 8.42281861722289 3.81588326917617
1.59297413624873 5.74413485063299 7.10331015557127
3.50147319428931 6.48372710720129 11.9278252874592
1.09927121252235 8.61731534651744 8.56455948267513
3.95523692926749 9.66285214489585 9.54330567870279
6.08118225217738 1.52465445260822 13.9735783954972
7.91726560077990 1.60225121947580 4.59530424269927
5.88854191749179 4.26581256766089 1.24128770400497
8.53257939636003 3.35859945280804 1.91370247421943
5.93576886902480 1.86897614864008 6.67376649749248
8.93763546342291 1.58752779034986 12.5326105671424
6.13890295267260 4.36097714849465 8.73351593896475
7.54697637200507 3.94829327295768 11.3502842130053
5.57901180500194 6.97092684248812 13.9090297329444
8.85528360633106 6.23946406821113 5.08345868013796
5.41556811390070 9.19214519858114 1.76295526412006
7.94785668705346 8.68909463380646 3.35179989122056
6.48890177707286 6.93030417330074 6.69266615323088
8.26975962612174 6.87305456421089 12.5869676049548
6.55701563851251 9.37775883645339 8.48105317354193
8.50720997682837 9.27930108614096 10.6516402672264
1.04672744412571 0.759035949697783 2.02206665035773
4.05214153941190 1.86643584810188 3.94396785926951
1.77732424599749 3.60037589456722 0.287409457731655
4.10879877877475 4.32884089245349 4.81731465270871
5.30580149264034 3.59037631188522 2.59208766026324
2.61536775547124 4.01981049503716 2.71615697351894
1.95356039811778 1.38514901686980 5.66556410660342
9.03745864307970 1.88415890977057 5.67771261959963
0.411145862392811 9.68092369414186 7.43383552614973
4.56829445936692 2.62322040129274 10.7514938323988
0.705205906089631 2.24993216127934 7.88195515287375
3.41715219754772 4.84335953433380 11.7205994197644
4.67165946605170 4.53181008371305 9.30229732194991
2.20269297026944 3.70322696322530 9.78660298568596
2.70716060987893 2.20366331798523 12.3932279199307
0.560940375990654 1.30757855028502 13.7427081713148
1.37994371961885 5.96867635377155 1.19193837337067
3.84548220768795 6.96295140418091 4.03372316343069
1.27133816506233 8.47581082504905 0.733012186554033
3.35497802414543 9.35592373741271 5.11065822477020
4.00984126619065 9.30341025696594 2.66085339833696
1.68411900453325 8.26101747064985 3.29120386378074
3.44843617868238 6.65309572956214 6.52491626786331
0.868755339795432 5.83176697808089 5.64425339690437
2.43605119121062 4.26050632928255 7.28217196199622
2.85418009594975 7.26307403375838 10.6792844768104
1.46001101194669 7.24382900011186 7.72557010180487
3.68192893755766 9.91080113550124 11.1429974528446
5.13632474804383 8.56253714502984 9.21176531168500
2.43696261276867 9.41071343990572 8.82001572637907
2.75588670558944 6.93302051113170 13.3817995254301
0.210836346513251 6.76568042665671 13.0614440511482
6.02606628404166 0.656083815679762 1.24479365411992
8.10311542873513 2.43677533335700 3.18512775871038
5.71095921606441 3.06897327618885 6.762198450690053E-002
8.13971806999694 4.82441823953938 4.55520931544358
0.174299197915070 3.97849388469045 2.47894194276848
7.45539043658178 4.58522460325677 1.52589359547079
6.49211050334924 2.11456652506710 5.18363659232581
4.45368948711647 1.27091879885952 6.45209112276479
6.80304284780568 0.690927241019203 7.43200985930484
8.81160172011243 2.96360700409162 11.6343549621625
5.99896340142853 3.37249599168955 7.42914746986090
7.92066722301270 5.47660671881320 11.8262907495244
0.366591977425376 4.96304631263810 8.23562310046572
7.30512458285137 4.12984095598647 9.74537827528194
7.58847810954719 1.18263761348168 13.4450675951998
4.98657147234049 0.906397955822510 12.8519253166205
5.10895271116905 5.69635444750019 0.760440370777946
8.68554823432244 7.40651245651946 3.96180136140200
5.05323785591924 8.34635147333184 0.432784369745152
7.91168357699595 9.93930336613891 4.47495799302799
8.83960531496037 9.13307127314482 2.14724589348716
6.46605722226501 8.44944344980178 2.78290099805534
8.15183502618121 6.83190168055554 6.38304709801150
5.86267189853530 5.95969701452323 5.59774772018700
6.24340496683140 6.01652558883813 8.24543246340296
7.74077213761180 8.06093137157290 11.4983321875040
5.79388837707168 8.33712695854461 6.81961455814172
9.24796998408500 0.298854755128608 11.7045570128349
0.101069203803272 8.47758727439264 9.87240643605326
7.27691753405362 10.1255470472873 9.86053767480340
7.20417139973877 7.00406859924538 13.8098310772218
5.00591225722313 6.85731348672289 12.4397249865333
7.42834549320052 8.19728323443321 8.48098939660836
3.69903525276453 7.84129902077287 6.75061030157910
8.57746762361408 2.43743636973529 0.859739512174312
7.27207924491058 5.36474012571354 3.37014775338467
4.38050746283972 0.777718524406584 8.67347226250974
2.92602320689266 9.41303617541022 13.3984874797178
0.173532565044354 0.996362410761737 0.171222590222897
2.93989101603266 1.47587126179171 0.620719634295822
6.28028199387677 3.47469923772378 11.8642900953966
5.83176928589377 6.64697573887240 8.80052729547015
==================================================
Total energy (eV)
--------------------------------------------------
-761.332949813161
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.62369367538440 2.18410921528133 0.263615688320183
1.05619261083353 2.77904523841489 -0.822983435256689
-1.20428203171730 -0.234968254733420 -0.166095459418225
-0.350901311278181 -2.36030712200609 2.54116587903520
1.29652962119843 -9.074426942465555E-002 0.267587668731381
7.249806277396556E-002 1.50097278429919 -1.66200201247380
-0.882303640814184 -1.17764930963102 -3.78609963345911
2.29788603685590 -1.24271396308606 -0.940156243080209
2.03863333232874 1.02677281583592 0.221528148368144
-0.631820395427879 1.93271449984228 0.643163391833603
0.985249199850695 1.64941253440486 1.35155616536259
-0.692236939656618 0.520951552274778 -1.95671023386924
-0.913325425903308 -0.266194249656717 0.789577202571346
-1.66059256570716 1.26412870590723 6.872015938847748E-002
-1.30776593215273 -0.627195965411654 -1.95412319304802
-2.49898550646209 -3.07678269522812 -0.726675573507441
-0.933875793444266 -2.06461087468598 0.340005236940904
-0.443128175993766 0.156523510884127 -1.32406183621305
-1.58626402564540 0.910616716511694 -1.19259699012852
0.562473430034760 0.696243385032893 3.70577454791984
0.400294176982199 0.319771060720619 0.300822580903620
-4.09781830745755 0.215795445310474 -2.62523261119597
-1.61619766180216 -0.630669434278870 -2.67216062533273
-5.806635238443964E-003 2.23840521656637 -0.499248227863450
8.822480926183170E-002 -0.518240444542297 1.42291612670840
1.73672278921509 -0.946027271345228 -0.599943486536747
-1.55278634879359 -0.790738349538024 2.19783386111418
-0.347632712790683 1.21435819429100 2.78687380771221
2.84844238606846 0.442436332131439 0.226486006366973
-1.56827175229609 1.15030478006256 -2.04369555423255
-0.368017417049176 -2.42548518515267 0.500155907810905
-1.73304885315280 -3.826916186349529E-002 -0.336419489364629
-0.299838028802098 -0.572307498440531 -0.327618151307931
-1.91010438869846 0.594911461272228 0.126235489495327
-0.554460781998643 -0.818349227863741 -0.791704052301815
-0.618958754630406 0.825774546678514 -1.056256714970025E-002
0.267184672130231 0.994120264348068 -1.20826582512132
1.81995504382954 -8.471514179301975E-002 0.451213214201234
-1.53794511458547 0.227561760559426 0.861644534733479
-0.467192198795619 0.751876933129674 -0.525805229772504
8.495788672211600E-002 -1.25923935859931 0.519261940650564
-1.48789281475659 -1.69493931221156 1.09379612762936
1.14180905640428 1.99787676162229 2.18604919110722
0.230128117239178 1.20536977895711 1.29924127988674
-1.35500971607908 0.831526961169909 1.09088429006492
-0.874852236768842 -1.25721268878915 1.15839989972622
-1.73543627455782 -0.689851037774141 0.977935935098872
10.1481578968879 9.13150035673497 -18.0946198471331
-0.187699409791033 -0.997418893811095 1.15447900463603
0.816327652246596 -1.46026422361214 -3.625669171600140E-002
7.901986582202696E-003 -0.323217027182806 -1.79278708245420
0.239170803801239 -1.58316285537725 0.462162221779000
1.18845010534115 -0.411035619236993 -1.08436367643415
-0.263458760921239 0.476145521374056 6.421889552794719E-004
0.741048542957222 1.51100005125128 0.170278435004387
-1.53981179222634 -0.442826774857807 -1.17419498406901
0.203632684317247 1.32778618186345 -0.261727932208842
0.716173503382919 -0.528181278028098 0.398136008206512
-0.658478586931084 1.35264329028482 1.65426049616032
-0.387913970314245 0.721572639396468 -0.449101964143563
0.546908726110719 1.38818257147036 0.107236743972086
3.23096636770498 0.806815445035949 1.51597200169107
-6.407647762893703E-002 -0.271857006463273 -0.718133047289465
-1.94884625538877 -0.458677565847109 -0.425340856440188
-0.234159786335687 1.53721153240346 -1.40368206497937
1.167667837904510E-003 -0.274169381929278 -0.367783464143462
0.343468051303857 1.17787575906605 0.570795084893103
-1.64221706125958 2.33666617213362 -3.02758178806371
-0.113665717760377 -0.408978417847918 -1.26497796136665
-0.199655119061659 -0.293292085384216 7.831546122070562E-002
0.575719356190655 4.768747260173803E-002 -0.102960730037498
-0.209893076374137 0.308612371154669 0.862166851383888
-0.782827541236941 1.63299901697792 -0.549430504763442
0.706558982162945 -1.28569539169782 1.28941655462154
0.606804697720105 -0.377497869662584 0.757038311581051
0.519888199285379 -0.991157943076159 0.418724651214918
7.528499170689855E-002 0.478960426947495 1.219460051238743E-002
1.31190814059864 -0.772425295308853 0.549537045761123
1.50829511764670 1.19115862969414 -0.968787369130707
2.77857542442738 0.651158555368136 2.88174282914493
1.33112636412586 -1.36098748034046 -1.463177612422329E-002
-0.277231046981555 -0.348974937739545 -0.314854606056880
0.261849397139760 -0.202777597282700 -1.929018660494601E-002
-0.191517064721724 -1.02536446888963 -1.14052559092828
1.57921732370574 0.537151307224519 -2.10735069571224
-0.774837637968251 -0.480272573728968 -0.560758268850751
-2.75503601552530 0.572778645731503 2.19057366743284
-0.863681013921089 -0.459293416625140 -0.811041936478324
1.99316465525805 -1.12285338266352 -2.88228629299923
1.73356933229970 -0.140786635478774 0.289847579478425
-2.019991140369568E-002 0.386763959655688 0.371531741747660
0.301606552472579 -0.715818129782336 -1.07532862075484
0.311560668102302 -0.157311854440727 -0.752765522045943
1.23609788788089 -0.836945273091157 1.15662940757536
0.771299710392264 -9.006373954622393E-002 0.621942766336694
0.367556073645051 -0.459544350227061 -1.41435528731287
0.699207684511944 -2.651646498060254E-002 -6.482158511599685E-002
-0.495765158907953 -4.54720173224140 -1.18221735395862
0.132414831554565 -0.273778239996528 -1.13493122957356
2.87648847536281 -1.72821832007352 3.35765880164536
0.494496526807558 1.89809908841269 -0.280480516397284
-8.372130309873221E-002 -0.202204059854525 0.121310673795407
-10.0803023247830 -9.69807264246009 19.9731594676838
0.548026447282997 -1.19159360871175 0.705402102100040
6.601109301886599E-002 -0.131614079546220 0.500412355041651
-1.51867446502308 1.85244178524079 2.10237767256816
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
5.40076145327804 -54.5807452517782 -2.84731871984107
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.111175811400984 10.0909261875674 -3.24168864912404
**************************************************
Configuration num. 309
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.152685616484253
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.65232352369024 0.312545526369931 -0.132922932655932
-2.134842941713730E-012 9.97040363063930 8.778167585481964E-002
-1.026864253263900E-013 1.633354983463317E-013 14.1703126235458
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.00207375605676 2.12758994056812 13.9495407182862
3.47838330952672 0.948851070544823 5.24943743142495
1.49728283836075 4.45672701264375 1.71019258594434
3.98666584101463 3.46246246882351 3.47522610725019
0.707673511619934 1.18668349343590 6.68316626010911
3.95217747805323 1.45606800717434 11.7625547463262
1.42481228253809 3.72064698805929 8.38288173759564
3.65382754056744 4.00186883970128 10.3933975273958
1.39404205989064 7.05394539016194 14.1433196240096
4.30760083414940 5.89606888096769 5.21326121587184
0.871551134996091 9.15312747805541 2.16437528154334
3.26566287689325 8.38361574592596 3.81126141607022
1.51583858520057 5.74451468713213 7.09583989157233
3.41871587523774 6.52739622740323 11.9521861391703
1.12984529763571 8.61648616991159 8.57125554975055
3.98101941682652 9.63641556415208 9.55308060677664
6.07862294346598 1.50197649584879 13.9878863424988
7.87976832108247 1.62079179253414 4.58728759543006
5.91567430959844 4.31386514886076 1.23016812839356
8.59492921877914 3.30181753255026 2.00367802312345
5.93652340638982 1.85469808999185 6.60974466380410
8.95186365548184 1.62180343441796 12.5165192880609
6.16521636692971 4.37190159023198 8.68595428211370
7.58737704353425 4.07630181320026 11.3966399157450
5.57957453432360 6.91419974008987 13.9832257275701
8.87127550157446 6.23301432020801 5.13665752193156
5.41599155801753 9.24652558717240 1.77452301255143
7.95753876265321 8.73874104464139 3.38213717237644
6.51002040701676 6.92814967879323 6.69488404567273
8.20996886355311 6.86175962709216 12.5090085491799
6.56560331267601 9.37430165961565 8.53363564254202
8.47910911594705 9.33186851598269 10.6591393180301
1.06938862337142 0.772070791533471 2.06200292298629
4.15766828372575 1.94833954950976 4.09645971388681
1.75160798508147 3.56721859166293 0.338675851463643
4.13272866098943 4.37035468066044 4.90050848912460
5.28557978400213 3.65029249049129 2.53711088959416
2.66599956934860 4.01445776917758 2.76137665168332
1.95651506990286 1.31465929975667 5.68219359209499
9.03798958731886 1.88321519607659 5.69892903076104
0.441154952726005 9.75067303930794 7.51066834737207
4.44729796801079 2.63327424906852 10.8149699117043
0.803228041937105 2.19204530980407 7.93635887946071
3.31735937888613 4.75526950687657 11.8362478946699
4.72637912075520 4.56979805305494 9.33172708244321
2.22687482013926 3.65490731841368 9.80607469939003
2.62576456133517 2.11819897788642 12.4010063949416
0.664707906486848 1.32434895569173 13.5422018090604
1.39063034260181 5.93138660110264 1.22608347888529
3.89088318798076 6.91415651431244 4.04757657889746
1.23399494548876 8.48134971207271 0.676477602661574
3.35137226493110 9.31265600202518 5.07116056085304
4.07908485377908 9.24852590985975 2.69523760356850
1.76045414980006 8.24696021352467 3.27990988037459
3.42273603539615 6.60669044562111 6.44458415005397
0.876926831046248 5.81025209089709 5.63232654005885
2.51541101465877 4.37049086206263 7.30554268652712
2.90295218977827 7.30327122493197 10.6941972557970
1.40539453618613 7.33289775143088 7.69525772939084
3.74286002475270 10.0093337139592 11.1638799025238
5.18355935619368 8.61649188309539 9.17628845361869
2.57767137458304 9.32029938841121 8.88345702060898
2.77176741126375 6.90948690513348 13.3944218977379
0.154136150957521 6.75799711825231 13.0881792207829
6.01805098860881 0.677587936295831 1.16905098949901
8.06424266912155 2.44113633472970 3.20000573233081
5.77468974073243 3.05979838417150 9.503230338151893E-002
8.13000133493829 4.78261136153817 4.57729183015360
0.167798723969063 4.00153207968387 2.52792761770211
7.45102973385164 4.63650287884093 1.50998079219958
6.48485285111293 2.11611371374276 5.15925660139014
4.42966290544169 1.28458316172441 6.47999104176101
6.75089728144592 0.743237988142906 7.47183597954641
8.85381862163291 2.95798382865997 11.6175473307519
5.96698414602484 3.36748119538934 7.38487496731118
7.93059894441093 5.44743464037331 11.8201601169805
0.426802887445100 4.99016687778626 8.14224892364007
7.34839343502704 4.05252271994828 9.76742133750596
7.61072265351637 1.13100120635547 13.3911700782790
5.05079534292628 0.904355582521064 12.9757164728088
5.14020516963018 5.66960935072065 0.696772118797441
8.69475513593850 7.40098153509243 3.90482572833831
5.03408029028649 8.32590084338386 0.484772969060109
7.93130607592102 9.95531547886115 4.46076705261080
8.84262640867909 9.19423515114495 2.12500420881065
6.47071977170695 8.38929655064942 2.79223930982899
8.07995374243691 6.83313097642216 6.38639291923487
5.83356764931288 5.99479708013921 5.57211124599645
6.28464561524924 6.07702024538711 8.17792618136747
7.76262674749908 8.07935145801853 11.5105993954820
5.74522787141127 8.34183442868919 6.86196002808188
9.30924206491041 10.2678005181770 11.7242823013311
2.181851702219165E-002 8.46074456907818 9.79313847974407
7.25884488756941 10.1403385382210 9.90788477078876
7.27535241338339 7.05095092947546 13.8413300387680
4.94503564038111 6.94526963272753 12.5056504163916
7.60710280671039 8.29893643138890 8.32371644129748
3.85093243334768 7.30532439324565 6.52097678574620
8.73813857235470 2.33551034525023 0.788362360929776
7.40215800757966 5.18669853813942 2.39364411459655
4.13622226345831 1.00696363107929 8.72013705635848
2.74367707942952 9.46402943033413 13.4509675814924
5.83538542596854 9.04334351933475 0.830116677940925
2.79798593763698 1.26568408442123 0.623251325131152
6.31585583671935 3.62738729207488 11.9784640141033
5.85215025900097 6.63560204339044 8.82186459234920
==================================================
Total energy (eV)
--------------------------------------------------
-754.156029665519
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.403866672850678 -2.61014445240283 -2.25174374341679
-1.14437034073235 0.717157644226999 4.695283893628522E-002
0.669720368184828 -2.35566268874671 0.196732827856387
-0.379870813602050 -0.160002585683140 3.57586849897106
-0.959807824759978 -0.568924753402419 0.601970706924317
0.210153338372385 -0.632321191942064 1.79698646088963
-6.915740701643082E-002 -2.19572297258199 -1.04731964582713
4.503761158805331E-002 -0.126986813332800 2.06898544269489
-2.05301603922803 -1.20675570730042 0.580801194385769
-1.31486048317039 0.345114269992187 0.412307160408144
-0.837579524655732 1.07556728633787 -0.191035211702244
-0.622364523969973 -0.713696560197154 -0.970357844503452
0.542563383774943 1.92638448014695 1.61361777329802
-0.255525252791659 -1.41857596340382 -1.38994702495210
-0.717370973287363 1.94596883994192 -0.258770323696605
-1.24279636271116 0.996947952443479 0.100561490554912
3.14909217593768 1.22633855518699 -3.36423850179909
2.33112320331203 -0.695027623730896 0.856454329624046
-4.96249576085727 -2.63322569698417 -2.44012280464223
2.81757417733185 -1.16180464831559 -0.286776953575152
-0.420005086382100 0.415286146472881 3.16785642190687
1.18398191669044 -2.23491259852485 0.350921788816941
0.126006278159721 -1.52777786807744 -1.26871520764527
-0.638933249459431 -7.31206911137075 -2.81658131359835
2.75714630371510 -0.731962095727886 -4.23155402526631
0.209488644246006 -2.33506527619095 -3.07461294451443
-10.0635579559630 3.65555784173168 27.0182910440058
1.70976273511820 -0.214748310908636 0.724326799950574
-0.203494651552810 2.52161934624625 -0.351058304179720
1.83093551577912 2.90938568645063 -9.213381452181395E-002
0.815116777972045 -0.777529683476115 -1.34107611573714
0.812597315364183 -9.182125824750985E-002 -0.295364986955003
0.293212537872457 -0.460914279133902 0.488420628552865
-1.88542054357849 -0.325116307397550 -1.35379148355890
-0.357767303822809 1.93737072165382 1.04751135507602
-0.905659507207212 -1.89565890034485 -2.12199716335453
0.507363364671756 0.790904585373280 -0.381921411793918
0.201785648775051 0.214336727914304 -0.532805838657248
0.674960019637373 0.348235560344966 -0.653011407346303
-0.584213101707264 0.327560241805553 -0.964300612506003
0.424928095695252 -1.35551373509384 0.267655237241169
1.15526007939160 -0.266406859378107 -0.417809814599369
1.24494707198961 3.35930942063238 1.61156308983014
1.19968803232294 2.75385652178410 -0.713323583177120
-0.682689168001502 1.06873333094234 0.613268102120896
-1.68827369459111 -0.575491527093696 -1.02603652004012
0.491873409898968 0.121965811699984 1.26664237790600
-1.93206547593340 0.483025109210475 0.595979321127550
-8.200817947879296E-002 2.19266176197043 -0.790054926722897
0.157897457865929 0.405692819836366 -1.74653197962811
0.378566881949676 0.596068914076782 0.113957013777343
0.770147606849481 1.21915544057300 1.41818157663988
1.32614616569503 0.692711100429492 -2.14089070891116
-1.35071012614758 0.374205599898372 -0.936339617112803
-6.35195901747146 -12.8255522396680 -1.64350714051130
-1.96576916857565 5.804923873300499E-002 -1.76090703552013
0.111878570704393 0.715645131043755 -0.488089465083803
0.386527867494948 -0.499728114525503 4.106950356893738E-002
0.147821272186957 -2.36003938154306 -0.437671365541872
5.737015847327549E-002 -0.821415609905433 -1.06895607570269
0.648391621914217 0.701695072777986 0.845292381734409
-1.55018431134292 -0.739253920205435 -0.168023393424414
-0.177263703421259 -1.274543568498124E-002 0.742375367832707
-0.974537230041854 -0.608838589150467 0.269785261878143
-0.552812758976927 -2.14639934817639 2.45241015206776
-0.553993752118520 -0.502873173049661 -0.122493342315983
0.681413368959948 2.28429834458034 1.43840613380402
1.32732140206171 2.65589918446965 0.280520393102172
-0.929754101271996 -0.607311092402200 -0.827551548384441
1.98343744985767 1.04041368170647 1.94299516036328
0.183109367683088 0.268623397155483 -1.00752679983710
0.264589584494910 0.124165375911106 0.819026925692118
-0.472364870189830 0.247990035791092 -5.846646869436247E-002
-1.77215905460598 1.60365266327731 0.254928836234671
0.771853908620401 0.305343316239870 1.06533113597861
1.83535106709854 5.47397970302684 2.10473236179398
-1.12947664580583 -0.384521369426542 0.967380962844083
-0.699212165623221 0.373042989958422 -1.27501575954703
-0.917470218110378 1.55133149661735 0.393151745789183
-1.82287611854940 0.560033474616285 -1.52890158739284
0.589410972711932 -1.52512600287490 1.43684265455616
-0.267012075994679 -0.768304088636388 1.06733061717004
0.145223975123599 1.62589695841434 0.222303983123151
-0.751841441162878 0.305397780311762 -0.357500498889395
1.62343874853054 0.176894926367401 -0.727121110918934
-1.50407905906684 0.869283824706076 -2.08894996506453
4.947960487678486E-002 0.492645049502786 1.32937196972388
1.41168550705298 0.135490781908964 0.208061854330273
1.08270111954385 -2.16983892114436 -0.408477828061265
0.730852481184483 -0.377522889131021 -0.271169316929591
1.04012291377975 -1.08719348392748 -0.388705916143993
-0.983623497340994 -4.906548833679487E-003 -0.726634846705698
0.138771284477219 -3.383391532570534E-002 -0.138102206749184
0.315142376831368 -0.759516759576824 0.407254570042503
-2.55555892252239 -0.527791207163104 1.19021609133752
1.38666474432632 -0.518713193704008 0.216763566205404
-0.163960000305958 0.436393220222229 0.323261608743422
6.11580874298844 12.4309969725321 2.49093032501005
-0.321574192427119 1.47698150644503 0.976583709783718
1.07046935080905 -2.086914815644806E-002 0.138283141942559
0.669590737509144 -0.665543063838529 0.866364551049213
-0.196696212534191 0.108168428044013 0.158420145785665
9.58795061042162 -4.86899728820742 -22.1689227412132
0.718513262527185 -0.464116395327190 0.518804360824932
0.217661556235575 -2.501556719656791E-002 0.251330123560784
-0.973140896726521 1.23711200931236 1.13583134159935
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
7.42913298932753 -27.6348627518232 13.4905242401123
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
9.11201157708093 14.6210368956916 -21.0383192654303
**************************************************
Configuration num. 310
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.160987180208910
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.67260582963818 0.323962393720199 -0.123782882324737
-2.143234387902715E-012 9.98773526580093 8.741634596507684E-002
-1.026187380609643E-013 1.621372439885244E-013 14.1896627589700
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.95710433178086 2.12455963505033 13.9703385113244
3.52697037441624 0.964780529762709 5.22085436892394
1.49956409911459 4.42373642438124 1.72428181361304
4.08769302461006 3.46242710497485 3.58333496428553
0.722677592393292 1.17063577213879 6.73309015437222
3.94169613481576 1.47485794866910 11.8742195226418
1.45549555897281 3.69966007988168 8.29706887011604
3.67741346010585 4.00085112362039 10.4369388835846
1.38436468295507 7.03190902465048 14.1230729496546
4.27144273208535 5.89916267247846 5.27196453117995
0.903958869353410 9.26293319236102 2.15646059975733
3.31164897950243 8.36490479355282 3.77297959323868
1.51620308546278 5.82598607350741 7.11316829075090
3.36707484583751 6.54376747315516 11.9818733255559
1.12556455226659 8.67541339673677 8.60170299301098
3.99569681043985 9.68220027921531 9.55222445864229
6.16469539922572 1.54683280084544 13.9306850271456
7.86809976424254 1.63431254800158 4.56978618589040
5.89183992855514 4.30092355453080 1.18715944633512
8.70640903059198 3.34216874018317 2.08119462853077
5.99839023000055 1.85394009615769 6.69846318726097
8.99173269528018 1.60799712147577 12.5195992188635
6.20041714076259 4.36899026330066 8.67884278222156
7.65014067801744 4.05272412712466 11.4193731733837
5.59642673121588 6.88929607768352 13.9665729791019
8.85607727982007 6.19994265656470 5.05605593706640
5.36280633384607 9.29082355981440 1.97433461014867
7.99566633866232 8.77095953284331 3.37885658047683
6.59023246761854 7.00524301461561 6.68908196034384
8.19418550535180 6.93933664118163 12.4971287711177
6.60771429437876 9.37009211206774 8.60963457939517
8.46998145111955 9.33646887273755 10.6483024026516
1.07437652646465 0.863791853488734 2.12659841273827
4.13504325913435 1.95743215158854 4.12820494670425
1.70355648479479 3.62454775679991 0.361494631126751
4.15805317430768 4.32126454484199 4.90253184746121
5.28287668820325 3.64326512531742 2.48995568666522
2.71387891715423 4.05734967336107 2.70342195292324
2.00367725668145 1.35829014881393 5.72928288405618
9.01913012150813 1.88491394202802 5.69977847103010
0.486048433736964 9.73817998974544 7.51266645645797
4.42275004665573 2.62461897767443 10.8586172250262
0.903304955374440 2.29406364727325 8.02643368939023
3.36621910924657 4.88719620910698 11.8437626546848
4.75367102326148 4.69223378996390 9.40489249554945
2.17504407758945 3.55621737201032 9.86257240638352
2.59690453637231 2.03835029581463 12.4858930982031
0.659811964145213 1.35695748689167 13.4141015586266
1.41970195932734 6.01101615391663 1.25605706681293
3.90481238615741 6.92634466937182 4.02010366817368
1.19928777205574 8.52502089381009 0.615898700070404
3.37838412232908 9.37594898039342 5.17210149276309
4.08203334322898 9.30540204607515 2.70673216597888
1.77370028728564 8.30039727558628 3.18833618767485
3.29785526481996 6.49980967374465 6.36506006668951
0.801810715667201 5.85084425419232 5.58203479398639
2.57094295096536 4.42827348329889 7.32629063056231
2.86724259384229 7.30402728158214 10.6680676447511
1.38990222301482 7.28584511546892 7.75463421983969
3.90023496449293 10.0874880502956 11.1162142609223
5.26509567635044 8.69763309075317 9.23124782785986
2.59152833547270 9.19492217270354 8.95569334006277
2.78969299678146 6.82839556732886 13.4649493372807
7.011535591633304E-002 6.72229964600939 13.0930117613646
5.99620198411723 0.630988637254617 1.20699361269463
8.02928473852983 2.43486651331696 3.23474692909580
5.83754770010188 3.09284055160842 0.121897543512990
8.23264937886803 4.86061950594884 4.74366850827618
0.196688345059072 4.00817703289056 2.52291579010756
7.52446811629142 4.47451738953987 1.45624866910596
6.40903936075387 2.16751183705457 5.08003336098083
4.37542372559906 1.36905768333279 6.54872562859513
6.72231527440515 0.774782285120262 7.53680962553211
8.83640109519715 3.06437549984904 11.6254948433446
6.01855877975375 3.37041117042563 7.47244235363604
8.00111014444838 5.55483150314913 11.8885078106861
0.395422746317655 4.99441799953075 8.07389597292194
7.29341403442953 4.02655715792841 9.76508333907825
7.59079204195307 1.17011534242567 13.3909329074927
5.02626351966473 0.856613141990880 12.9126601161223
5.21574507130097 5.62210020823473 0.657342806732221
8.61193025255935 7.34768123575897 3.88744847752029
5.05727729992479 8.27603786291511 0.592177025970591
7.89224314029018 9.98632438585740 4.46583909236651
8.85138671628409 9.31056091308958 2.10424713386371
6.46943209211209 8.33994251570725 2.78442258015809
8.12287209230625 6.86575603372754 6.38661777758442
5.88026718808332 6.01880407146751 5.52893758842737
6.32733051274436 6.09771697995923 8.10212646138911
7.82072153399346 8.11964219824903 11.4861968231046
5.73878042716484 8.30636634826552 6.85608391186358
9.33805946656753 10.2556641842664 11.6175210825451
9.61676331305822 8.82442080672056 9.62165854813080
7.23709405052896 10.0558541617592 9.98834617809323
7.29170619145673 7.05375869056147 13.8698412974330
4.96048413392463 7.00461186282606 12.5006041325924
7.52182395366636 8.21559924551273 8.32012411663705
4.48105814509947 8.52323197565409 7.16194517932298
9.07878334357909 2.44803965422043 0.786849579875994
6.71392835910715 9.05418373623553 1.66487863757308
4.33502289865760 1.07452940105259 9.06111534199492
2.61113544018532 9.56195146023685 13.4602249887205
7.44628737885178 7.66234065281911 9.73599797555995
2.70346097709918 1.36224967912322 0.700232727031133
6.50663208106912 3.75978576526566 12.3259541764876
5.60080298440705 6.57521470783341 8.73602754438550
==================================================
Total energy (eV)
--------------------------------------------------
-753.375941653929
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.911707481170949 0.590909794926951 -4.710081802777992E-002
-1.98829304985790 1.87574715367586 2.42043179627882
1.37363138050381 2.05685852511976 0.497662555070872
-1.99208924634835 1.23523628388300 -2.70545611709251
-0.521823088787318 2.46184118491949 -0.775870697918084
0.848950646688017 -1.29346898147336 -1.01523085022192
1.65537311919878 3.64052712126357 2.19849589543936
-2.27439054671693 0.558699844144362 0.782424869096859
-3.08795441315354 -0.938381898551988 1.97809819734082
-0.659462493297166 7.745887997522811E-002 6.102775618401802E-002
-0.998034151798776 0.298842173738819 -1.47349081575899
-2.73572545090069 0.970629300659273 2.06782927278093
1.84004893030200 -0.462285152730867 -2.07096927535283
1.81589270347954 0.475323897006953 -1.33382593885692
-0.693903972797557 -2.29049954591694 -1.44624502303631
-1.44033432599178 1.12895819306749 1.60727931829160
-2.63343526308178 -0.576431641861474 0.613670005173222
1.03619964831461 0.239667657999058 1.53065439482569
3.54149693498210 -1.04997355270798 1.28861007043870
-2.95900643855846 -0.485463948754753 -3.03148722526621
-3.65112199505702 3.25184075365983 -2.51999631029216
-1.29782436887743 -1.00269590456893 -2.02784119092675
-2.14947828949616 0.577663550733445 0.312498377767014
-2.43469441916709 1.47291106866495 -0.860336492710928
1.13587639810461 3.40050458113769 -0.237494243037365
2.83318232464442 2.25607104402771 0.366207185405190
-2.63896270369141 -1.30107041964368 -5.88474816310231
3.16694514023709 -0.842383722025744 1.26870235896879
-0.653741662017796 -4.41975389100369 -2.92113383168585
1.47988063015853 1.25076448348908 4.13782128283777
0.358037430698505 2.42808887627656 -0.817933470123983
2.95184871069446 0.216320948989358 0.250756639950910
0.434147360496050 -0.989804045060677 0.145883942322770
-1.14789670631235 -1.13931110187191 -1.90884935208388
0.109976791600697 -1.53102708940485 -2.04642793233975
-7.755715225520082E-002 1.04548508267414 0.474603218403481
-1.12924721855406 -0.198171748231263 1.64067690067362
2.27115267920575 -0.897480225570430 1.49935092770000
-0.821163289218981 3.761576222148248E-002 0.128135636016149
1.07779500384514 -0.282358064908622 0.951372793001594
-3.680905436081115E-002 -0.425430280972434 0.290452371556183
1.15893620262348 0.234707017060375 6.876497167509622E-002
-1.64883294711871 -4.34434504718908 -2.31299426866307
0.764171020844811 -0.338783109806634 -1.55048802478665
0.307116339475455 0.230940330795112 2.163898615186499E-003
0.562389534198584 0.780683261744083 -1.29525175914856
0.931894149230762 0.840850702530569 -7.029507379154269E-002
-0.889801524562074 -0.202703658475875 1.89656446912219
-0.385407748263392 -0.373228486655886 -0.247547187002650
0.845628679299994 -0.244778101620525 -1.24075864792389
0.408303738475696 0.858836674372927 7.745216470809216E-002
0.783586843726564 -2.54992697329898 -2.07992416899333
-3.87920489823938 1.01247261474473 2.59758225831260
0.110193953244087 0.425020872852481 0.346717141075027
-0.646044598927903 0.181090118006313 1.29021754896910
-0.494103971033575 7.933844834508742E-002 4.756049855405637E-002
-0.703603850826956 6.273622895653908E-003 4.937323792585246E-002
0.403339682544973 -0.566484264606850 1.06806996788655
-0.661843396820093 2.32004249476914 1.62480708410511
-1.16346835177879 -0.988123654756957 -8.934371617952722E-003
-0.945917317505819 -0.541064775343313 -0.143914304572150
0.613325888046112 0.863161537451723 -0.196610587380708
-0.358113556753102 0.318618931445084 -0.290826310951848
1.76150042728648 0.675672527663972 0.875907378199524
0.479831346030570 -2.202582213702821E-002 0.603224237447370
0.795926045951891 0.361340590813925 -1.70238091195083
-0.456101866180270 -2.03503121431419 -1.66061822450394
-1.18894316761048 -3.27509338987717 -0.826878591426409
0.533285130208184 0.656530221648311 1.18070536824233
-0.217208777701994 -0.896484329484175 0.489810576770495
0.729261470380796 -1.15317019689846 2.81196266956288
2.38453124692194 -2.683817485177203E-002 0.878663656711149
1.28584777806146 -3.26205955925584 1.99576713016112
1.58917431038775 -3.46041499093912 1.43196954805705
0.536429292982966 -1.39650721399174 -0.855942484581210
-0.267740026975548 -2.81907554429908 -2.32172112796059
-0.137919193018898 -1.41048725723636 0.987501796471439
0.928808827770258 0.179225485094276 1.11877775864595
2.75852093277256 0.664886206789091 -1.50665024236334
1.77385463071535 1.87173478932094 2.23222638878245
-0.792853309046434 -0.115889428240250 0.148949836792246
-0.672036823067686 1.51771914943354 -0.248842492465623
1.21741069001122 0.391879771202634 1.47714579248361
-0.810443600752239 -0.986143404679675 -0.493806544742670
0.769645945280565 -0.446564741328804 0.374005872130607
0.833478564272428 1.78653454329772 -1.58951178949403
0.125551162373900 1.59728112600234 1.18854063988444
0.440055488700535 1.54079939332666 1.19425671285954
-1.77128934779592 -7.026219318892600E-002 3.10107622276619
-0.891055633688120 -0.244948879740655 -1.31621921691166
-4.47918587033242 3.93851169598416 1.26476167108616
-0.855001303952482 2.50095401409718 1.68296701048901
0.605575009338973 -0.332611744362636 -0.796422084858499
-0.941624397770420 0.874402829383057 -1.28246205632145
-1.63278934835173 3.983302803327080E-002 -0.371675283733718
-9.841166574770392E-002 -0.910926304762056 -1.13473141696278
0.710757627851158 -0.445719894705124 0.580060752503994
4.12534260222867 -1.70093884491058 -1.73556615415673
-0.741236315512281 1.12581103402126 1.85298261797467
4.94865105013425 -1.69591294149607 -0.603915507253432
0.174395204422601 -0.315692905518655 -0.953685630447394
-0.349794128680768 -0.131764953702333 0.446570462213625
0.164451153854376 0.272144645715368 -0.191734867913193
1.00566503393188 -0.972528889481501 0.873341076102151
7.938787651552197E-002 -0.218682778632416 -0.772849368226798
1.45161198339036 -1.07212959106051 -1.41707480906813
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
2.89878804876651 -25.2583596905843 -29.1632988858293
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.45697550723885 -0.790608093826735 -8.74109290249373
**************************************************
Configuration num. 311
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.164973487714886
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.67672304007635 0.325661025182741 -0.122439385104703
-2.146492085907085E-012 9.99042240539519 8.742250521442474E-002
-1.024912425745336E-013 1.602855901520688E-013 14.1926140172313
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.94453352988662 2.12566818840827 13.9743598537635
3.52949931405968 0.974049577482973 5.23174863420192
1.50965187993358 4.42444895661646 1.72884198480186
4.09630869089793 3.46932222485875 3.59512975499516
0.725438207616194 1.17377312318752 6.74951259659895
3.94385614917501 1.47176897369658 11.8972099750924
1.46243970484422 3.70372377400897 8.30367645976673
3.66384665897391 4.00070149609028 10.4477676198026
1.37092630125038 7.02496037385039 14.1266980513788
4.26231508948598 5.89549247829707 5.28895122154368
0.906445260284337 9.28311625604123 2.15525552532141
3.31158243394846 8.36869101715908 3.76892331533520
1.52406987860568 5.83367932626680 7.10934254915977
3.36857914512002 6.54894651223297 11.9769366728400
1.12108554487986 8.67974279313785 8.59863542035373
3.98831521307632 9.69080136326519 9.55702998293746
6.17137715338356 1.55335450876480 13.9305362126987
7.86943231685403 1.63684337947950 4.57572907822304
5.89650027936141 4.28923160008590 1.18702534945795
8.71537526384901 3.35966667435892 2.09454958428859
6.00266228685438 1.86594829155115 6.70876911422028
8.99312699151382 1.60202225167273 12.5104295205906
6.19407761367227 4.37888077187537 8.67513284907931
7.65380446793509 4.04186096661872 11.4243361091851
5.59999516887281 6.89819394152917 13.9591275822961
8.85485535428437 6.19045198492198 5.04285039633654
5.35564043725312 9.30248771078919 1.97627470539691
8.01738624595141 8.77892107941936 3.38434290036139
6.59302743751987 7.00698975096805 6.67353796742827
8.21133212174259 6.96154459765096 12.5172960021390
6.61460869534015 9.38032125812199 8.61040317154828
8.48237094329154 9.33792854380374 10.6379467820445
1.07371169391113 0.885949207008315 2.14477284535464
4.11788017463065 1.96242035312379 4.12878847334304
1.69845051931000 3.63358367718960 0.344260219704280
4.16224772245686 4.32369026023207 4.89617609167062
5.27056138808629 3.63716149798351 2.48783713681461
2.73678733792150 4.04364778249155 2.69073074231529
2.00037994728654 1.36646938350373 5.73639973415208
9.00811239188279 1.88959021234050 5.71403517500731
0.489617330341522 9.74738988689745 7.50630604749022
4.44011922366320 2.63416423387126 10.8634608058770
0.908261614705417 2.28628890185693 8.02539807332611
3.37822909706253 4.91742094322409 11.8350212742434
4.76094708984056 4.71937651961422 9.40973087494271
2.16910165678284 3.54344419935967 9.87223396196935
2.59859658502934 2.03745590954857 12.5004400057482
0.637886919114793 1.36515281254176 13.4200117145230
1.42040901632279 6.02267949985221 1.25319229103169
3.91490670772293 6.93141981970176 4.00833764182202
1.21123710915676 8.53561170091762 0.616492901973608
3.37593711038684 9.37462657083025 5.18577521651042
4.04436323984636 9.30935925578188 2.72672589767378
1.76351731996383 8.31635478960256 3.17970627426350
3.27573927326333 6.48766910916727 6.36137265115174
0.781214227822907 5.85363820413157 5.56180178412905
2.57539208132905 4.41902783260008 7.31723507989186
2.86213165271334 7.29183845593076 10.6664592712679
1.38216286690774 7.29598930741121 7.76936499759541
3.92124019842348 10.0964480487555 11.1030395754074
5.28470200778411 8.72020103430835 9.24693640317422
2.57004777177597 9.18129253393282 8.96666500260581
2.78333745039588 6.82417387767311 13.4913158607642
7.148705565778329E-002 6.72288994759428 13.0892556809361
6.00047607840237 0.618284388999773 1.22048746027512
8.03845875571751 2.44395476482014 3.22574404069711
5.83947632503940 3.09891293709029 0.114178497610193
8.24175253883477 4.86715514981880 4.76142248503645
0.204446518097549 4.00194881463692 2.52491387654835
7.53796314860479 4.45530253021932 1.44963689261404
6.40740111403025 2.17411236203193 5.08870669742937
4.37704799350660 1.38186608752634 6.56186452860257
6.72601342441351 0.759078331734736 7.55365524865105
8.83989695777317 3.07507407173543 11.6218696263581
6.03257480398021 3.36719137239482 7.49016109715132
8.00726771577183 5.56019106078248 11.8897769828388
0.386385478890079 4.97824752854528 8.06576643903854
7.27706670728656 4.03265148259434 9.77008952679886
7.60792432062125 1.19242092930474 13.3779081423792
5.03799154831093 0.862355272771634 12.9054765080639
5.22949167605699 5.60273061469297 0.650965404810136
8.59822302049239 7.34760582128074 3.87478112204135
5.07783626603925 8.27375894893797 0.621078876979735
7.88511696905213 9.97097603684521 4.45672082953672
8.85286201926191 9.32207620153819 2.10211397467190
6.47206760285697 8.33751200864231 2.78127823349461
8.14969177924128 6.87005822055485 6.39369502517726
5.88213552804254 6.03948117234383 5.51242811814121
6.32312432069624 6.08781225475058 8.10771401613974
7.81784163726520 8.12069131222906 11.4834297832705
5.75545259240362 8.30655814529021 6.85130795335241
9.33229558210590 10.2455070847113 11.6128433033080
9.61387299484279 8.83640084740980 9.62660727180930
7.22516013873567 10.0412517381759 10.0055179697966
7.28686691896286 7.04520037631253 13.8786765104895
4.96942241430790 7.01785644354618 12.4779672852013
7.52372461933613 8.11775104277953 8.32667344784591
4.20710062616402 8.63092807874826 7.23746455587464
9.12727204700447 2.45265254893647 0.833415073315645
6.94867085460555 9.47032776526030 1.65203160895090
4.40370540209073 0.996510290417346 9.01516579331342
2.61838009417692 9.54643895158507 13.4965411192158
7.78582320396682 7.61816198694560 9.10374757750507
2.70460791627310 1.44854466563689 0.783153211088296
6.50068876163002 3.70588229899197 12.3305135497386
5.62025703663102 6.55055784171995 8.70955325552265
==================================================
Total energy (eV)
--------------------------------------------------
-754.139343759653
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.775339530791303 0.488145935794588 0.555382307289247
-2.18672703395668 1.41782477292653 2.25048550746087
1.34268876859792 2.04691455944628 6.949552012096763E-002
-2.18902502380646 0.856425102013219 -3.45862751383484
-0.607868250397316 2.94804702800406 -1.46558623559006
0.778049802005346 -0.845523175745553 -2.06417367562615
1.40133001167492 3.08440533014985 1.89280353339858
-1.43483107182271 0.908569948873563 0.562787263618659
-2.80473076135837 -0.510438201018064 1.94989315187415
-0.178124547383075 0.549820517665867 -0.942916804888705
-0.643399596841073 0.613926007009831 -1.67853911306937
-3.15273544350731 0.258033544049599 2.46526164239294
1.33211260428695 -0.597522140979773 -2.51908928432339
1.68785199890262 1.17822547801222 -0.380388784562281
-1.16703717459629 -2.35932965956079 -1.60164965850007
-1.23946071451389 0.133488020339643 1.40707266578769
-2.18813026831092 -0.221310284756544 -7.427295586537415E-002
1.13838953878229 8.842077997891479E-002 0.856655521206838
3.66981227416472 -0.573603211817681 1.59763098914217
-3.00750566082086 -0.816577382420618 -3.41800924034621
-3.35598960416702 2.72061683463446 -2.35309682756749
-1.14433511123854 -0.683765666329755 -2.33274526368571
-2.01931544267261 0.598600187554731 1.11198977609639
-3.02538932663855 2.60924323895946 -0.636878245658369
0.790055573607569 3.21686086750514 0.338040324968898
3.01193614672508 3.49245656589153 0.287002932280927
-0.447983541356765 -5.29447399735049 -4.52582431423703
0.916400515895565 -2.07517165977216 0.455622926278629
-0.175607195934838 -4.70849543843885 -3.55948074617814
0.279797371894199 0.833574958999152 2.78467897613791
-1.63522145574004 3.32677514801588 -0.743939320190144
1.83138897613408 -0.930309981018935 2.19088802407473
0.367066801651559 -1.33548868667691 0.117275912777408
-0.995135929618033 -1.24734683233746 -1.74094446005117
-4.337584339892234E-002 -1.15845133174261 -1.67283857744474
-3.969064492595592E-002 1.43606594504159 1.21066331937371
-0.727659759630996 -0.240756384440445 1.46788507607335
1.91880769404626 -0.740450922834339 1.44459483988308
-0.725146279120871 -3.643800814184417E-002 0.175698114273350
1.25330567874410 -0.393330773708677 1.08417104893435
-0.151691440875778 -1.02317753653922 0.685150369430213
0.715237209187457 -0.132647349433240 0.443679502886354
-1.44498302190770 -3.74049611785412 -1.94568182232536
0.640149538300776 -1.27171043147732 -1.57098304565428
-0.312829970502472 -0.149871002997951 0.260221170579504
0.531132150715529 0.821685261360746 -1.36440190892872
0.974925749754513 0.701835486884515 -0.241519405710907
-0.361338003183534 -0.183532609649757 1.98042064083100
-0.474785549766665 -0.928105457817381 0.220546279839856
0.733058510946825 -0.538745495566502 -0.663911246614326
0.244344532939008 0.790838235208502 4.523970886514415E-002
0.780684923203518 -2.08417801932611 -1.76357414092922
-1.60848122603191 1.84693616639611 0.745687790111638
0.245414999991447 0.264708750426233 0.680443016266985
-0.942746132754029 0.439767144443939 1.71381279055410
0.367554423960771 0.130585472855934 0.811472174912701
-0.856890175315032 8.263588097975336E-002 0.268047181190888
0.269353033296344 -0.282566584402405 0.833379986798428
-0.684569498494886 1.73588489794744 1.31247862955817
-1.29334216045444 -0.536650848560829 0.526251212984271
-0.853299808722684 -1.02753675114305 -0.201295806327182
1.78679820924883 1.33189389525714 -7.262641129909931E-003
0.256841894250705 0.155902559271208 -1.30394185562684
2.26280935448839 0.712663942238397 1.15882205658124
1.79750971566208 0.515647589986033 0.153708530360322
0.414990655478179 -0.318981723610220 -0.640905469909542
-0.463630530569665 -2.66941040224181 -1.75887675479096
-1.80293730875276 -4.48302961695001 -1.07201159692363
1.14808663694363 1.17299902956909 1.32048820254812
-0.502658708165523 -0.814753231234054 0.506250606746049
0.790077776628371 -1.23165421913468 2.77860074120861
2.43463559299874 -1.954030752743094E-002 0.880051916866813
1.19201204850120 -2.60940453261901 1.47341757227978
2.17636280202924 -4.16124754279935 1.47436620858736
0.444219901869428 -1.72189003235081 -1.26975871037122
-0.317273312616961 -2.69931238035214 -2.03407297642925
0.187300552404233 -1.04752317759410 0.895767495741376
1.04033993511245 9.902072243513632E-002 1.06903268372848
1.79303422203084 0.495424634278474 -0.929383609946923
2.15469374144603 1.63155515520582 2.76655280331974
-0.822008940024182 0.578291251255401 -0.334224279428130
-0.213922000683549 1.09578872576406 0.106121577369424
0.694688146277091 0.290866890691840 0.859289248215794
-0.641292100084898 0.476159842188479 0.224694820339118
0.571409955371294 -0.199404476986068 9.256517460524181E-004
1.05440949932878 2.63141207550882 -0.623273113300608
-0.700337481020570 1.68967322597769 1.49721781590279
0.128523469710094 1.30335199514723 1.32857091691663
-0.902648741852174 -1.320917380650463E-002 2.06276434748723
-0.170107326295307 0.116669574676247 -1.14112232475942
-1.74986944964317 3.85466016769163 1.76434030451392
-0.493095805854898 3.11460531500713 1.88947742422932
0.944528503074391 -0.644639562042139 -1.61555534413452
-0.690580678973328 0.511205236094754 -2.16590116076411
-1.31409127532484 9.272403351743778E-002 -0.450101901830775
-0.231348338057922 -0.935822344293431 -0.642078256259847
1.49045298988136 -1.54539732670142 1.21269538464638
2.09340439315666 -1.40241691297054 -1.32894831520937
-0.864288015853393 1.08508612038660 1.68261279745334
1.57249465931192 0.773415293102128 -0.527100732304486
6.635634627428438E-002 0.489167251217187 -1.10663116079961
-0.387946712056633 -0.217066208255483 0.491809156547760
-0.298012470334994 1.15073457795739 -1.23833590458811
0.763511479134080 -0.836115541595035 0.445139515412163
0.319653020594405 -5.107975333238637E-002 -0.931548882887042
0.676702415404814 -0.683456678898091 -0.771487836240925
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-4.72963170725349 -27.7236277759783 -33.2557628879743
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
10.3032539697482 0.906845405593470 -9.16557573018051
**************************************************
Configuration num. 312
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.172976915060967
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.68086188155829 0.327765837041831 -0.120993499208977
-2.146421611885149E-012 9.99320289842720 8.790502425773823E-002
-1.024828889902464E-013 1.599203320394730E-013 14.1955819912564
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.93429974962065 2.13090604753556 13.9805007346021
3.53424915133579 0.990242078164111 5.24541132033262
1.52020611988500 4.43627595220533 1.73102864833743
4.09882363250110 3.47816465185354 3.59860425322807
0.730091979011268 1.18313654766890 6.76453821930711
3.94220784252744 1.46888319304829 11.9164010772852
1.46827243262563 3.71317542344737 8.30631821952482
3.64977781507980 3.99549285673923 10.4577561880698
1.35822291163158 7.01691392018054 14.1357022968582
4.25728649465463 5.89684809240164 5.30206887824951
0.904858968260087 9.30569858858713 2.14931017831952
3.30696385571006 8.37656633049341 3.76504466491597
1.53122751213689 5.84502823897902 7.10059558793852
3.37160617196815 6.55558553396564 11.9722052373872
1.11377653037096 8.68298575339739 8.59642648358136
3.97732117794778 9.69685020846956 9.56200705706066
6.17324583217125 1.55781474483075 13.9292691462495
7.87345201356748 1.64883766647247 4.57368017181164
5.90545649285756 4.27513595835791 1.18683304763756
8.72106086779534 3.37882202052578 2.10231717395668
6.00046880259300 1.88162939331079 6.71521179834554
8.98917185584879 1.59753095726485 12.4979488775488
6.17962445592219 4.38695158596694 8.67271417953462
7.65057955748449 4.03756488975180 11.4278615378997
5.60628048511701 6.90974968718729 13.9588120451896
8.86283936600699 6.18448509590268 5.02977337705804
5.34099237812839 9.30808509819102 1.96638602202952
8.03893364652101 8.79066736387461 3.38871396453020
6.58926483175018 7.00409961309371 6.65473442410197
8.23265394159271 6.98552829064474 12.5349197601910
6.61612395165504 9.39183058737785 8.61652201019866
8.49382380058428 9.33879966071670 10.6267122069994
1.07193567490232 0.904794628892274 2.16484222624878
4.09970313575998 1.96108306116818 4.12027673642251
1.68245454654756 3.63702236757312 0.320427689347717
4.16641166092489 4.32738561329919 4.89359271103096
5.25677153084647 3.63153415531129 2.49287902219683
2.76813849935980 4.03095648042638 2.67781609569163
1.98839457967208 1.37511603266001 5.75636519569316
9.00605588000009 1.89480306595622 5.72395224748726
0.493208075839309 9.74807059437595 7.50253993578104
4.46074600443554 2.64487969826532 10.8756210966158
0.903836674441858 2.26726199440446 8.01161076705901
3.39016670153777 4.94025970246538 11.8353987944086
4.76911821664826 4.74968446201485 9.42020372470564
2.16464574375101 3.53130504951686 9.88015814499291
2.60684486030072 2.04426742401468 12.5188116152446
0.618625129777325 1.36861422577992 13.4316247546515
1.41725926255099 6.03280242881588 1.24821357065213
3.92773217270665 6.93385226398145 3.99460733774114
1.21920831500860 8.54430257246810 0.619606165050589
3.37749535513518 9.36481430042119 5.19062460341764
4.00662397521944 9.32275093985737 2.74269939402741
1.75018623283109 8.32623370123874 3.17645026187054
3.25574686453023 6.46979081717839 6.35588683261491
0.754711969049057 5.85969562227462 5.53838620088718
2.58417522138813 4.41101093713425 7.30689112373148
2.85200320996592 7.27721675780422 10.6644245517332
1.37484645099350 7.31388014631758 7.79226954073120
3.93217442617904 10.1015584158291 11.0963313913660
5.29388484183014 8.74584155600283 9.26077437556641
2.56218582639962 9.16579750582633 8.97026093069454
2.78113004119624 6.81891323642756 13.5127184087100
7.528355340737396E-002 6.73080998330045 13.0893682423030
6.01523271442207 0.613100311855438 1.23281954768693
8.04808303984212 2.45627260916149 3.21649734008511
5.84186584156998 3.10355537564240 0.105338762106040
8.24155931752248 4.86461878449915 4.78391180365111
0.211955670352667 4.00289836812940 2.52862787997301
7.54921184621981 4.42682352571049 1.44413346180597
6.41083664716976 2.17544208647882 5.10397556008182
4.37867619843450 1.39502724440168 6.56856846458385
6.73067121514278 0.736626982850746 7.57189461007138
8.83988883816015 3.07375019285452 11.6224629374273
6.04816649514657 3.35791128296257 7.50626579953801
8.01813326609026 5.55272692796095 11.8857553229493
0.372742391506462 4.95872123124386 8.06778946457580
7.26679584620131 4.04343082567486 9.77692612291166
7.62780614570983 1.21906269805578 13.3600073687560
5.05913144859690 0.869668884188439 12.9116714775077
5.23948312102621 5.58676959006685 0.647423009965068
8.58630566553503 7.35273115037496 3.86552402804539
5.09182157778396 8.26644103106308 0.648986962813260
7.88364549714470 9.95303744417590 4.45367980622176
8.85468638176081 9.33332608730150 2.10062959851445
6.47383495004978 8.35005883595686 2.77971394292543
8.16688830139386 6.86819300243245 6.41085067067377
5.88030424990728 6.06879594997229 5.50147375207721
6.31614140858514 6.08307476615080 8.12061275078539
7.80341469335453 8.11713180913797 11.4843553881711
5.77145965785675 8.31604609452589 6.85308243289752
9.33485999173333 10.2472264661228 11.6139280974622
9.60704782152776 8.84242652496082 9.63133822237206
7.21549229579169 10.0402697068928 10.0141626220721
7.27739945212701 7.04103999980997 13.8861810442748
4.97534057409529 7.02382747442975 12.4643461301342
7.55658419084958 8.00521853016912 8.39069285901356
4.04462798951517 8.68530117652088 7.24693715624954
9.15368951835085 2.48877001857393 0.959357593352614
7.20471978026968 9.89033862908841 1.63218605562398
4.49048748149337 0.941823025711681 8.96121577122006
2.59656335762976 9.51685531326459 13.5041941977431
8.07235742345346 7.60081021170140 8.45619077422714
2.72114052255667 1.51046661586606 0.872830006802951
6.49875049785561 3.65877028201834 12.2880433717262
5.66630401716825 6.52617780054841 8.68294713531860
==================================================
Total energy (eV)
--------------------------------------------------
-755.271646850520
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.558414050835393 -0.113913811242453 1.27247126507668
-2.70928359422064 0.489062547279535 1.99285766636350
1.39042129562135 1.44106974504015 -0.209055520273729
-2.22523325811089 0.366613311089900 -3.46012798453699
-1.11640884581504 2.45266568345397 -1.82808684773449
1.22173176790589 -0.697342798666197 -2.62810717593783
0.883718736734428 1.74862683174573 1.55683209765282
-0.590921517513882 1.33548450019652 0.441882188371604
-2.20400102722846 3.625317908665938E-004 1.60285109440277
0.159825184533829 0.750185788373338 -1.85783955329271
-5.746476539615730E-002 0.661440770848924 -1.50968453468907
-3.22065920462692 -0.654660857193831 2.92942552372190
0.964131861600229 -0.557977019294579 -2.46345657427977
1.66460820918484 1.49740213267262 0.403197621360392
-1.68193713415991 -1.87164673727439 -1.19309307265008
-0.687698580942236 -0.166569151519093 0.791551718690521
-1.51949537232234 6.172495132028552E-002 -0.278659131605637
1.28754346542780 -0.419713117519814 0.908185807852355
3.36128569924259 -0.216233309658217 1.91941968968072
-2.96157633070613 -0.583004280755461 -2.89186757643507
-2.63693860079796 1.54421489223364 -1.68902734007004
-0.485265186742939 -0.276961059401652 -2.43226257147382
-1.43728913115918 0.762333517227254 1.82667676082169
-2.82428677848508 2.92364910030311 -0.936690492238805
0.361073606805677 2.65726144145680 0.563588178562958
2.19668934415463 4.27259229649658 0.353526273705619
1.02761185413582 -6.96025048958403 -2.66050414165399
-1.46442822511292 -3.13716847863928 -0.202412278364073
9.112997393618930E-002 -3.97639452000957 -2.97259017568580
-1.03907779048885 -0.429366849662145 1.62637721933322
-2.34073609584223 2.89968837902350 -1.18688660224808
0.848909689303237 -1.46369271546943 3.11360900341793
0.313855625644233 -1.51580852999022 1.780649288718463E-002
-0.889139770174000 -1.07392967891342 -1.63090037589738
-0.182017828744425 -0.385312017543021 -0.874924111553612
2.341259416340002E-003 1.61267633969003 1.59798848607319
2.950279611224254E-003 -0.120778285199145 0.858946722132456
1.02529564509048 -0.399398654210696 0.999217283090553
0.115584022296729 -0.152146603226510 -0.281146622640934
1.15553396977195 -0.440695799182935 0.936275257583685
-0.189785917205549 -1.01879779945817 0.698362473181227
0.288593894925692 -0.444432101641278 0.707944954951186
-0.862861236570462 -2.00753782076376 -0.988453242139632
0.494326218135754 -1.99226600961309 -1.70216209752283
-1.08072940586020 -0.610337017424513 0.569214657752084
0.454877952847789 0.818962133000438 -1.46386438623447
0.882002212842689 0.582190508334993 -0.314172931371197
-5.607558060921392E-002 -9.130220143069817E-002 2.00222990529223
-0.521801681730208 -1.33749586328651 0.705203330749192
0.422931122030220 -0.504212418676634 -0.270489041439909
0.127890697313613 0.714894283420784 -4.085088113191305E-002
0.728622488100535 -1.08241794097921 -1.29694269697487
0.124679133158616 2.54033012932309 -0.916619179980089
0.108375124789880 0.270874774507896 0.693711538075397
-1.38277735371535 0.652691139580431 1.98819545324344
1.56788285630277 0.137494232637643 1.50968974981934
-1.13110209095311 0.144721485034054 0.474040374319524
0.123832020827756 -3.548481392866785E-002 0.630110514224404
-0.582066273578804 0.337089229787334 0.540512586915700
-1.41643493879816 -6.516924739634931E-002 1.10087704934230
-0.846864104757051 -1.44724173291720 -8.030392935320910E-002
2.31651026876313 1.59635375082215 0.151982935783734
0.388311478180720 0.159892004693280 -1.82367601268732
2.62052749930343 0.725716857582793 1.35607175613145
3.49916473949319 1.23111631871323 -0.335089204834686
5.276810235367899E-002 -0.809149927762570 0.114928863227629
-0.449926369643359 -2.98515195003911 -1.84009777454593
-2.04374616533795 -4.91604401681492 -1.19762122390652
1.69821416699985 1.62724476688891 1.35413354423802
-0.741368825098123 -0.521125425634444 0.456471509417810
0.811099894415291 -1.18749256434375 2.47503814267524
2.44812786595015 8.883553507155964E-002 0.962918297907610
0.754903120809949 -1.19920029021802 0.448677816777665
2.26835683436923 -4.24288927786156 1.38937262587509
0.314833486903804 -1.73729376880139 -1.46112302695580
-0.153246425870398 -1.54005473516753 -1.24419212036493
0.680010840169495 -0.555094314595598 0.538407532035507
0.889993968146281 1.666423554040101E-002 0.774338846671318
0.569146748556140 0.328248964353500 -0.129599949947822
1.73274398268594 1.39709600892996 2.49334175277481
-0.717125396741744 1.04915831691174 -0.628107594184510
0.246838194034621 0.560488126262505 0.388421306128409
0.243604764302783 0.251395348930133 0.227319449993532
-0.445908263850841 2.05711107314022 0.889741456447620
0.170483138411367 0.329710676472350 -0.660422464263301
0.903168631789274 2.86305722255452 0.103978559026582
-0.890630491676787 1.42749260487142 1.13763648016559
-0.214108052516924 0.780036959991587 1.14619516374067
0.822718555203208 -0.959642892947193 -3.864387213097046E-002
0.344766799354861 0.606762542957437 -1.02029501007956
-0.377453123386077 3.30514195036241 1.90916298950189
-0.495493968599720 3.00437461174098 1.72891986537509
1.67112629221008 -0.732147893537224 -2.33563568925957
-0.173587835485260 0.300879277249961 -2.10182373254890
-0.736445827514967 0.154714785194786 -0.622119327038410
-0.282734660860756 -0.846865102369032 -0.211104387639456
-3.83221573334096 3.13597773154812 -0.352642520614945
1.19018216929002 -1.01105565713040 -1.05594164373269
-0.647058298851992 0.427983804134360 0.591325059644208
-0.341594324019871 1.18090145110377 -0.590589930056934
-0.273123711975603 0.667411082557973 -0.924642920122111
-0.419477552879250 -0.249139680626505 0.538219729628335
4.69428771692081 -3.13245844328648 0.623038154296917
0.243157222795748 -0.529417031736555 -0.334137503547007
0.152906314879848 -1.131353907417084E-002 -0.671918802922104
-0.979229710292647 0.492687110740499 0.734439965904357
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-9.25134255855685 -28.2769852602971 -33.3504144913604
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
10.2970984131574 3.22352067330251 -12.0318155236072
**************************************************
Configuration num. 313
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.178704265565575
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.72625762083788 0.338365131521568 -0.116469852018099
-2.159118976378674E-012 10.0173020268668 0.102432838426526
-1.028941149006617E-013 1.615358540316764E-013 14.2194264349164
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.83896819319226 2.16277475170273 14.1252623655995
3.43491086144170 1.06361484201641 5.42642168120288
1.67205576990646 4.46188502594925 1.67760055260199
4.11191160450741 3.49767807881550 3.56091214642216
0.636832347961345 1.27076049832166 6.77273100695297
4.03729438496485 1.49657321823613 11.9311887653356
1.55749647555521 3.71164428651305 8.37480266472047
3.65340367905681 3.98334405661024 10.4775666278036
1.30800207528936 7.01233639152301 14.2266015783039
4.19702679206713 5.99007103523989 5.29187831242576
0.801610864655587 9.41850807126628 2.11030040760126
3.16073930978142 8.41901572752181 3.84530607291993
1.64385346108942 5.80345527189483 6.98828728950295
3.52791880522512 6.62480633426085 12.0578303433242
1.14027024815109 8.61428456871951 8.54970505114895
3.98558200337121 9.76091777105048 9.56474829769284
6.27095135211141 1.50634704968958 14.0123089329651
7.97656390668725 1.59794189725317 4.65487607620470
6.04800095931428 4.17479646737394 1.19059913049677
8.77805278313478 3.44308061429742 2.06789524027449
5.93227098799938 1.90032898708546 6.74648697204277
8.98569802029523 1.67686380199873 12.3652369139253
6.10030858052207 4.44655350782349 8.69910348696293
7.66577411986752 4.06959636392132 11.3941407745396
5.67559669462292 6.96757656084047 13.9434178528178
8.80895029709670 6.19812692410702 4.97154551856542
5.35557971475059 9.15768378206502 1.94299518297991
7.97157148429529 8.78297294385426 3.38853947153558
6.55143526005233 7.00664970046888 6.66442719142638
8.32292195192147 7.08476234594868 12.6490865618195
6.64424071545829 9.42839243725008 8.65241989628093
8.55686280858635 9.26357568811673 10.6491621672705
1.06303269085285 0.930030849887708 2.11988912368381
3.86181163149264 1.97612910530312 4.05582748118518
1.54971327983022 3.74906351171384 0.196939149364133
4.13034478668584 4.44811781867927 4.97776958840003
5.41886185218210 3.62704987384403 2.50254476775120
2.97337437063350 4.00951911125440 2.51660759075391
1.98459828263112 1.47185527755981 5.84584963087723
9.08546910868905 1.89290961807493 5.81241371991866
0.609366255208932 9.74062376222125 7.45673832650214
4.52869204170865 2.66010020770991 10.9669368644354
0.964861580226420 2.23827436963243 8.05706236268678
3.48321810363993 4.96997394729957 11.7425946432316
4.73311115309424 4.73058218361151 9.53249687555257
2.22577839512557 3.55180276917835 9.87213160830077
2.71472852848603 2.12839185604037 12.6317538362117
0.553803034151072 1.29797786990706 13.6052329833894
1.39376604678335 5.97565288550103 1.23828386818737
4.01052510087584 7.02156668001977 3.92483101060876
1.29383825978612 8.60761702114982 0.572725152326046
3.36730727092056 9.37942303946915 5.23738369742323
3.92988124213764 9.48347410196309 2.65342271921493
1.67905401889702 8.40823407878006 3.22698817647074
3.14683520152476 6.40322640124131 6.53047248916618
0.817023829279425 6.03696938341749 5.51398084951119
2.61814406656718 4.25808131310888 7.27337136100353
2.74263676866249 7.16706312866094 10.7015780490403
1.25059974756183 7.29405103571442 7.66389194109023
3.89572930856595 0.247745096107752 10.9949976456022
5.19075453042066 8.75214635876261 9.40872809114587
2.58709387928716 9.06813634924836 9.07921282017364
2.70198099612576 6.86775975067705 13.4686158386519
0.141115002203827 6.79951527401691 13.2266115171367
6.21468646886702 0.791649611501806 1.28264498629767
8.05670696073001 2.44990656197211 3.24913689371529
5.80583779171851 3.01891330700573 1.291090929498871E-002
8.12239694316057 4.75696927155308 4.77509052975018
0.380678964161626 4.14046759489502 2.62177235208235
7.59497055673222 4.34968086118352 1.44162633207353
6.50832030698383 2.05760769543763 5.25571562483374
4.40499372266037 1.44022190912584 6.62452506044410
6.61102912745932 0.736799808708959 7.50865668907476
8.91447203638667 3.05664371017374 11.6281518660841
6.24138247796472 3.27368714995255 7.60110408637026
8.04568933984519 5.59787176702926 11.8365942758942
0.442111151838039 4.89119407624795 8.08709784248727
7.18077160220704 4.15684988214500 9.80714048465253
7.65155678792737 1.32838504776548 13.2577233812386
5.12278403323584 1.00135392962899 12.9760436241546
5.35927348415501 5.62860276450585 0.616540942962162
8.65309683360943 7.35469096163247 3.88299811230796
5.17916569449124 8.14493904718924 0.700963753108428
7.86890376476688 9.92977549000371 4.61235128197087
9.02221113713547 9.35528401976607 2.16279219431602
6.61539344338100 8.56797538983428 2.69284518873141
8.12223708519407 6.83070363886069 6.49732314705330
5.75652818631332 6.23083744079749 5.47053929773356
6.29626552734663 6.10882023238036 8.15831676710744
7.87722375092226 8.09801620623025 11.5255619533170
5.82460964279646 8.48178263166765 6.83925891402831
9.33641854135879 0.333596115510625 11.5652578130199
6.923123374992746E-002 8.41708276697901 9.64581758324972
7.33094320782385 10.1413710097225 10.0480204566512
7.27408866446524 7.03386577849972 13.8348507705328
5.07179403570130 7.10874975989553 12.4564558124251
7.80833834474898 8.39193129549498 8.41987862586570
4.92965752151646 8.38859772637318 6.77106121101539
9.17965163298138 2.39364043220467 1.20820995966203
7.06657884246878 1.87132096165878 1.55085340693097
3.87371608973228 0.828773638388577 8.47851742674417
1.69020640847073 9.03828354861436 8.900389766437482E-002
2.45182014566083 8.29416895742365 6.30838651319694
2.67028418557122 1.55407989790902 0.982287630066361
6.51455585191362 3.54655573655223 12.0584982940400
5.59242774590133 6.50108596864373 8.72433261739750
==================================================
Total energy (eV)
--------------------------------------------------
-757.785177277601
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.57729315122429 -0.755859752261314 -2.29609678259697
-0.423210725820351 1.10135861991086 -2.27028933688164
-1.15967573641239 -1.04344133077549 0.267007538600699
0.348005859508555 0.729564745191606 -3.458254013039425E-003
2.82077442368828 -1.03014055695480 2.40450729807554
-1.43162738906629 1.04724042248250 0.722271278064205
-1.00280572172941 0.340387498826842 -0.146764905224121
0.292448999154891 -0.184061242519110 1.87309150861635
2.57074948379389 -2.53734317656583 0.764237965889344
-2.03797329642127 1.12159564150062 -0.545761884363685
1.81318449213434 0.658088183509515 2.48715174254097
0.677257284993695 1.69872015955902 -1.71830884440397
-3.03871583608832 -1.78763659156597 -2.663017762195344E-002
-2.42953554297480 -0.463486950324774 -3.93750891025589
1.75305382263338 1.02110277426440 -1.56313016618712
-3.85118206551039 0.791466999288011 0.315887741384467
-2.12018152316517 -0.203821209418906 -2.57756404497298
-0.723146692920363 0.205264178956006 0.263470809498103
-1.73876512778884 2.11389843615553 -2.95479286853517
1.63809863263762 1.23248808899925 3.10289013681542
0.385159652084114 2.08505290004096 -0.279242959220059
2.33421226352978 -2.35060817195662 3.12220179587757
-0.313303289735999 -1.53991967520242 0.727020654605236
-0.440158396689165 2.30265362814149 -1.10379322247176
-0.105409961760415 -1.16629397667221 0.757287010922298
1.96130103260642 -2.84249230654278 3.01406125732342
-0.145460675185665 0.731801630566033 -1.39488935839679
5.35308040583978 0.361405664700738 1.51846825238306
1.84698914352192 -1.60806956038140 -0.965257977637591
-0.400988103238986 -4.46514311308457 -1.75137755854122
0.154131511262131 0.544735001019568 0.777344419134981
3.08787775280911 1.75168435743523 -0.873857205533253
0.366764805516193 -0.611187586326721 1.145873247350179E-002
-0.120040893317830 -1.11335823895777 0.926305512662617
0.136746612498617 -0.561424475019084 0.540925370163428
-0.322336437825102 -2.51976186118383 -2.88231868862555
-1.93377429048064 -0.786388076620138 3.44844837957388
-0.285719152917615 0.621504461158585 2.598151985203246E-002
-1.61611852641085 -0.133556595052816 -0.191460405944684
-1.70417707441773 0.370604551281901 -1.61774655897072
-0.205256525272658 0.889536620951251 -0.457183208123834
0.310547943559332 1.66768572288028 -1.26434069668773
-0.969208356405003 -0.888523092763597 -0.425968365420989
0.355104464509114 0.574615137491060 1.17428407870968
0.410212022571451 0.472013854551232 -2.14838917610551
-9.028969170228799E-003 0.127965571517691 -0.485546894485277
-0.330078406745696 -0.407851726373662 1.45140982766150
-1.66853764357383 0.392154581160781 -0.616163416447820
-2.677699504370513E-002 2.35694880904839 0.231687329535664
-1.41780756338274 0.324057170544399 1.00798152935002
-12.8861651178661 -13.5706906479276 16.0300544828281
-0.166911877865829 -0.617934418601789 9.053537579420143E-002
1.21858339239775 -1.25942983773522 0.707586006166037
-0.562803233145354 0.372085402842462 -0.520534295325845
3.27072557348082 1.91794627383009 -2.26647403946407
-1.34580768619779 -1.17289804120492 2.739188115395782E-002
-0.154592419121650 0.933535370787064 -0.275655504268546
1.74832511757948 -0.392134085662733 2.46065074133492
0.807887229345505 -0.138525277195283 -0.483231100947844
-0.839184958635321 -1.95952413014846 -0.870339384425306
3.69132530323966 -0.428021911854265 -1.96533499279167
0.140943744460813 0.278533230272408 -0.168833796655294
0.402067695761727 0.654894454519051 0.235303491190048
-2.04581312474161 0.329503641143232 -0.766322111679025
0.337769814789611 2.733208960712264E-002 0.352749262997717
0.595788603571810 -0.347189391971505 -0.440938906174266
0.389015385695886 1.88074845828306 1.22585228058439
1.04475456354879 1.62252264080222 -0.334125790590928
-2.17455319179757 -2.05076162052556 -0.558155724740865
1.37961871462529 0.813299244482435 -0.173909636295225
0.631636211609934 -0.168677756328803 -0.475394369582656
-0.428143295129739 8.621028677449909E-002 -0.212563546236597
1.52646850975703 -3.21341631707670 2.69261288159815
0.159721200499628 1.05341379836114 -1.04033771683798
-0.994935494635579 0.912893196163416 -0.239006314383213
0.715156081091218 0.426438476389561 0.827715397170538
1.20712293713814 0.615093315231443 -0.181512182552528
1.83082409800785 -0.132480394837631 0.842652220588961
0.866248352665247 6.320585435399179E-002 8.838367015636782E-002
1.41608416910485 -1.05398452994779 1.98364990755204
0.533689843947988 -1.89011543379619 0.320960471334691
-1.39940740141436 2.76893730685094 -1.51246894514790
-0.785760273432194 2.03418394861160 0.415073138184880
0.324039761397470 0.312528050664672 -1.42399688578649
-2.91492638088475 -1.57368897179555 0.920913284165821
-2.33692225161102 -0.656122429932313 6.806971644388057E-002
-0.437529406181383 0.793359935830560 -1.00770265034896
1.25658052827445 1.06485123456194 1.92206331245806
-0.649947106117454 -0.146691768977580 -0.203499292522608
0.451905076414952 0.981840147277205 -0.752485862866586
4.71042037715280 -0.278387557976965 0.524318872101954
-0.394706068122828 -1.22887544035769 -1.35783272796310
-4.47251463213819 0.380372850645118 4.37290433949979
-0.193684598789599 -0.479889604293390 -1.29932851060782
0.870675386572878 0.857560901936621 1.04087214558316
-0.550511686962594 -0.411648569399239 8.724417060598812E-002
-1.46076507841631 0.631800637990152 -0.240920853393819
-4.97247479746718 4.221842578094122E-002 -0.304784164828092
0.124374353952558 -0.477939671087918 -1.19967142448540
-0.901187810874448 -2.25713506576644 1.39342260808639
0.875695461269461 0.319257399088607 0.584105254296715
12.9626154790146 14.8829502114187 -15.9358917453544
2.294754578534095E-002 -0.545824876050837 0.363506912770307
0.153864839706655 0.255868226852620 -0.725629886744493
-0.411811330438573 -0.111686595131198 0.516433713319628
-0.390578555388476 0.649601064719268 0.430496610907808
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
8.65707959958698 -43.3169274301818 -39.3856366272860
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.252323205640130 -6.49547829137816 -1.91148833448644
**************************************************
Configuration num. 314
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.178704265565575
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.74115203609444 0.337609240005360 -0.115256100442797
-2.157160937980039E-012 10.0205015187868 0.110552732049302
-1.030245625673740E-013 1.651807496547485E-013 14.2250113328245
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.81869615013707 2.16105227578690 14.1156807949679
3.41545790131318 1.07045399968406 5.42634439046381
1.70734031465993 4.42089564007426 1.64442593183855
4.13764456292484 3.49950615870875 3.55661519415426
0.622170922916420 1.27143990039314 6.77325816135383
4.08065813280458 1.52411842224722 11.9522395171284
1.57741650574070 3.69374996400032 8.37371878201645
3.69153237869819 3.97092501771274 10.5011900498868
1.32368811824309 7.00792798194241 14.2619924193354
4.13854300202946 6.01917443069827 5.28553636791857
0.799193101295452 9.41910499835577 2.16570709096870
3.17099068334513 8.46903114390913 3.87144020814766
1.66407297234292 5.74422964542548 6.97253652651892
3.56203968049383 6.60887591940421 12.0578625812310
1.18378193422415 8.58630946317784 8.53105071498683
4.00287723230465 9.76152858434075 9.56812502176657
6.26463512204920 1.49481455819833 14.0620135388225
8.00348582533452 1.57042172600093 4.68690561799536
6.06358669148353 4.17439402474706 1.14010283910804
8.81919794264357 3.45559334726338 2.08253038445033
5.95090383573395 1.88327634849186 6.77028463388586
9.04197411610568 1.68391845784787 12.3889166120460
6.08838300526468 4.45941337007148 8.73854961226994
7.71890664894750 4.11424179120788 11.3648199345116
5.70468368586619 6.92702372527156 13.9501812015521
8.79671135843838 6.16788961698537 5.02861382060252
5.38847607924982 9.12489219343825 1.95238451264617
7.96582883407765 8.79512748773331 3.37263901023169
6.58483539023528 7.01051455999270 6.67795347842814
8.31257864730394 7.04197111054453 12.6528068594518
6.68971650320653 9.40857864473724 8.64024107572890
8.58786494890258 9.25543062681502 10.6671370218799
1.04596637184429 0.914452407444830 2.09632068642170
3.78951113096779 1.99163364211323 4.04478726050016
1.54979327479681 3.72524043364942 0.212935378209763
4.08261772846775 4.44719066070265 4.94314414660690
5.37042099839435 3.61249631713202 2.49341334886694
2.99341572893986 4.00989503854470 2.45236530911458
1.94770574224950 1.50502920020523 5.87345213339521
9.07679029569504 1.86316143922433 5.76131706413014
0.637945134090788 9.72736055241674 7.45567058363916
4.57306854872118 2.69846536410661 10.9967146551724
0.940770026869774 2.20618080944928 8.06905029601191
3.48984224775972 5.00605742979404 11.7725012144624
4.73837241371825 4.73136154082106 9.50480114363706
2.23901765810960 3.56285604915479 9.90713044761636
2.74898879561336 2.14338319673036 12.6788432678978
0.505900459458381 1.27142392125496 13.6214605862014
1.35333361879132 5.95842653612500 1.25899444634181
3.99390524556601 7.05991391636474 3.96145493794978
1.25631408823306 8.51486258207517 0.623271348959399
3.40142807129399 9.40567620845314 5.24112139129507
3.93514528169219 9.46287864319433 2.64643584985359
1.66112144749378 8.44776550086407 3.23431184008778
3.20525601508837 6.42012634560615 6.54910417747390
0.858863349343414 6.06640123384986 5.54601130129021
2.61229687755747 4.23217412964553 7.25686842743375
2.72182325579656 7.13909844073942 10.7434113491123
1.22789845409183 7.31034416002125 7.57616392594994
3.83667482217128 0.223911705811426 11.0005639229818
5.23172335286168 8.70137587551701 9.42896760666249
2.57048371326091 9.07591117277605 9.05804225872843
2.65080734665391 6.90665222777656 13.4013622666494
8.365748312044015E-002 6.82526185651496 13.2199049415402
6.17401724185047 0.818096149643600 1.27917145168187
8.07429226651480 2.43503022600332 3.27458509779488
5.87093411299906 3.05567516607307 -2.510802788718625E-003
8.12056886988384 4.79491316824788 4.77665694775126
0.403499771854131 4.16645530106453 2.62834107436683
7.61623763322517 4.39481817713030 1.44268816491300
6.58348483032832 2.03642262556577 5.29305440797145
4.36336640606125 1.46593585210958 6.64122892768337
6.61991271493555 0.742760808690462 7.53066182216055
8.90172798624916 3.10669424043598 11.5984631081210
6.24834982420393 3.27881062445000 7.63718429271503
8.04661058197019 5.61195600732472 11.8099574466099
0.494360415707389 4.89216299160223 8.06046901389809
7.16814327989001 4.15665182167176 9.84874185501243
7.61846182323610 1.33402740350335 13.2519360492017
5.11426574513245 1.03498130249573 13.0324142921393
5.40186860669521 5.62802819154112 0.595672021801117
8.67310407845464 7.38631420930697 3.88045559408241
5.26384174419686 8.16885275866020 0.687726040649944
7.86604447876531 9.93058086975662 4.58611902751634
9.02731830778459 9.27510310723213 2.20007954721538
6.62274340067251 8.61948748093797 2.71375065259112
8.11015695987565 6.81051384724775 6.50269828157926
5.71143740983342 6.22798061304940 5.51761521205610
6.28251231360929 6.11389403595365 8.18954475412118
7.95409789189643 8.11109078387848 11.5560268593996
5.93975480657442 8.52037563682638 6.85199950034856
9.38532299237239 0.341741471209231 11.5557462123455
5.866230459971015E-002 8.44348822024709 9.71172069581899
7.40601249842174 10.1485131626076 10.0631046384550
7.27728945724629 7.03449078067111 13.8314115058190
5.11826534115449 7.13307053941232 12.4746609559854
7.62917882657747 8.40327414232540 8.37279764019651
3.91517077485925 8.34624093665380 6.56555563568000
9.15167057212716 2.36200386715853 1.13010429169973
6.79631432806318 1.31470938198156 1.83949923593130
3.91451857728664 0.990297688814635 8.70745966099472
2.49214555470415 0.374356384901208 13.3275832206925
3.09820825132558 8.86044357708753 6.23292324529532
2.71321282962668 1.39586558188478 0.812310195116499
6.60946667829055 3.57435778463042 12.2680120085883
5.67829447058920 6.56387683449599 8.68782540179841
==================================================
Total energy (eV)
--------------------------------------------------
-756.145727121471
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.384939226716482E-003 -1.89909790852001 -1.30380074131648
-0.815805788585342 3.54511822774010 -1.58369729285338
-2.55521880484601 1.90084240577295 1.74503716949608
-1.30538980288083 1.13091954891626 -0.223015255528980
1.35795295603544 -1.98024139177845 2.32691320288293
-1.05201756203079 -1.14579452621363 -1.34229927480085
-1.41768633309363 -0.318073723814559 0.300384448547748
-0.348474034246111 1.52088163277775 1.04659289244990
-0.403571423753056 1.15857701615878 0.142315627331567
0.455772094673897 0.110692686986046 -0.106731005941616
1.57765700054288 -3.13475651823389 -2.51265154114352
-0.950178679324522 -5.009629157182003E-002 -4.16812156431930
-2.13857923369213 0.990020231203603 1.00804357246769
-2.16614127893766 1.01726129460312 -1.08594770185415
-2.50212621859280 -0.502244171487054 -0.875828177803306
-2.51281869231446 -0.859044349377147 9.088133508350631E-002
-0.381945211329067 2.51425980753968 -5.36280608718867
-1.69764079770470 -0.380527995184003 -2.51583429630379
-0.943950227526350 2.08106089523534 0.184775448564643
0.889244139052301 0.162233682154079 1.93110797516780
-0.620896562046067 2.66653346566949 -0.565220047913178
-0.442150195562119 -1.78155914222217 0.641716938604565
1.08935692578327 -1.42250177608478 -0.771161845834317
-3.10519899689828 1.32786413458088 1.12262786634006
-6.609278103481525E-002 0.603222268598063 0.572208412814592
3.02461600688622 2.27686438324874 1.49103478117114
-2.60488793627837 0.212633339509729 -1.54943063593165
7.43488561763748 -0.259994658494968 3.25996528004177
-2.49772801469627 0.969126077958606 -0.814919620359378
0.944523474363747 -3.07358663091426 -1.83113060638263
-2.19444171561768 1.30783441709027 0.346857427485996
3.75172162993286 1.95535961913063 -0.517471771170590
0.733538169458261 1.45347925324913 0.156129233873904
0.158408154904280 -1.57133049690106 1.08922175140031
0.248807116414160 -1.70074330560774 -1.10509439847871
-0.213519844570907 -1.40840022290314 -2.49236871346746
0.302839187663628 -0.215440694481843 0.992578817324358
0.898365236834841 -0.113429017248575 0.936620825733522
0.252835255037439 -0.634417613207756 -1.25408308891417
1.58272365571000 0.707285055999781 1.32271494645493
-0.410045744655005 1.61686693300254 -0.699017145360607
0.332947489891627 0.517571938733487 -0.479566582186447
-0.585920167203958 0.323877173104134 0.135334635079353
0.629663754672728 -1.44636623079369 -5.960763913773226E-002
-1.69085250323408 0.178774464900628 -0.404819881387022
0.219724648164254 7.268093764299079E-002 -0.815819455671657
-0.608156499281444 -0.592865039671832 0.428201986212244
0.430231183243832 1.53102637380676 7.326124048983632E-002
0.822593673285670 0.223448654471986 0.203431113313854
-1.56152096587192 0.786944258645667 0.447924308969776
-0.376561611703904 2.18406605605399 2.01401829750207
-0.609583932574711 1.76309996588554 -1.31704509628792
1.89905019680710 -0.931818639515826 0.683993060125698
1.42764425037409 0.111360654215161 1.70964694989168
1.26818964508343 0.483995242532685 -1.06717878777672
-2.39842363577995 -1.87527007551037 -1.17036420184450
0.572427019434636 0.628572303788000 -0.554694296267796
1.48233547873082 2.075197904803523E-002 0.882678376861612
0.657556830713033 -0.993362332439229 0.824090782728894
-0.419278490270322 0.154665051374569 1.20109716292808
1.72957668145507 1.41467267840054 -1.34154116722486
2.86339487808586 1.06426027724446 0.877060548946801
1.93752447295378 -0.399974531128755 -0.610218143486862
0.327547868799500 -0.343101135549081 0.574027804044095
-1.30480587701216 -2.76734325257498 1.72609711374857
0.805680507860022 -0.172974244763769 -0.746839209791411
-0.120526383450398 4.960133488054570E-002 0.705132683306882
0.231028510528279 -0.783495503803643 -0.520276247887482
-2.25378200715666 -2.69969578954370 -0.598172471110046
1.04036326755702 8.898108476520514E-002 0.336912700709439
-1.16962065472480 0.276410429188378 0.190822079215275
0.716110484704968 0.126911234443932 -0.311211880688953
1.73190546582668 -3.13076770293231 3.02958995511960
2.31272236174197 -2.21016432281478 0.406715641748767
-1.09352965298185 0.657347588336212 -0.386144257856579
0.818687888615999 0.983185225478535 0.730814248355852
0.693796375142124 0.214115799983384 0.203749373147951
1.30290010293253 -0.106306450721790 -0.216420076004690
1.52249033860449 5.662403205217906E-002 5.462876697257837E-002
0.780608996585194 -1.45290707058030 1.84270778552492
-0.208300502721615 -2.62523116620644 0.876035424403264
-1.32249255752711 0.422259233462295 0.397149359488898
-0.856936371279034 1.61893127588738 0.161163402614450
0.234498630108828 0.477651079613163 -1.09066922040975
-2.20030861911127 5.002090995733368E-002 0.514538470644706
-3.12924928650840 -1.03681258299582 -0.203641430627728
1.98103476159615 -0.265852598226779 -1.42441173933289
1.35479690818118 0.580162526736414 1.52003845598816
2.89499520133302 -2.77925353942992 -2.80784810342146
-0.538703037382020 0.566372303330237 -0.613947732519076
-0.138389336149234 -1.37835848377758 0.505217583937876
-0.555726457808602 -5.399935490701008E-002 -0.593064504575544
-1.45018082418408 0.226084249524698 1.23687008315789
-1.41971241149329 -0.392064866613110 -2.19900792512657
0.752567025082550 0.521434070014815 1.39981986559943
-1.75861036726406 -0.803159529844104 -0.758510447275134
1.23949940981132 -0.971873102885371 -1.594702675317807E-002
0.648869691021320 -1.03675801637605 1.73392242263471
-0.171366557633533 0.826071101158023 -6.338226767744240E-002
0.730803748847524 0.167189605302252 1.70925604073595
0.721411201020220 0.117901161661761 -0.104494122675760
-0.309011943678112 0.560728087194549 0.331262919640927
0.719519392129939 -0.916423936182456 0.790053218813739
-6.515836526607831E-002 -0.126725634010093 -3.409210523457393E-002
0.643859540196452 0.590736480849211 -0.904537324556774
-3.48034401280568 2.91117730612617 2.95455477201470
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
6.86206747047669 -46.4570731209389 -32.9380659009184
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-13.6016583234023 -4.23245012711317 11.2381550257368
**************************************************
Configuration num. 315
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.184673832624467
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.75480719533601 0.338299928664898 -0.111564002863215
-2.159092663626569E-012 10.0229484082095 0.117172900192314
-1.031718441741227E-013 1.677398222687046E-013 14.2287497070726
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.82299239648880 2.13984686736564 14.1040114253424
3.40388380971279 1.12453345285176 5.39608675024477
1.72284879186914 4.42062969876776 1.65125207325478
4.15855617495698 3.50514198255142 3.55473966343402
0.636984938494983 1.21198113578690 6.81038427962077
4.11798605608325 1.52096310594851 11.9469458583907
1.56371337330738 3.70143354599320 8.40660250045778
3.72902481014327 3.96892841555418 10.5180039828602
1.33364252433003 7.04099641689906 7.446380703085791E-002
4.10734620291398 6.03545769016804 5.27798026437544
0.840839505909893 9.38800271529467 2.19368880697593
3.19114333054856 8.49933711911383 3.85595515884205
1.66551539820005 5.69237973813370 6.96766582515417
3.54774690445621 6.58262265922155 12.0349087838433
1.18304514961001 8.59133223884398 8.50814708051065
3.99157375075661 9.76305998853900 9.56535064874845
6.22043133786007 1.51032309808702 14.0581175481362
7.99602759560491 1.53054315064695 4.67270874218967
6.04983576261992 4.20123739356207 1.11069364181988
8.84430393024043 3.46980254105332 2.09701811119400
5.98054159878029 1.88891257404290 6.78986034093109
9.08031195294216 1.66641667384210 12.3914270406234
6.06923561841810 4.46503202227130 8.76541424291399
7.74457264094583 4.15719494288882 11.3470726324227
5.74555127122268 6.92119042539826 13.9502963354689
8.80778617755525 6.16907796598965 5.09807023568537
5.37710001915374 9.11833919562673 1.95421411320711
8.00802625302470 8.81230033599588 3.38352551344551
6.61440295157615 7.01859256664210 6.69312239826657
8.31048702712281 6.97274648497701 12.6235918451576
6.72124158815948 9.39872777086021 8.64464446538881
8.67437763268716 9.27997828427081 10.6805203779072
1.03893672252018 0.928591932241595 2.05815106490934
3.74817197925725 1.96433627559947 4.04999456637701
1.56519678760715 3.67512207436097 0.232104209767325
4.04821032060001 4.45084311288625 4.88939215251755
5.32469655795169 3.61277620425943 2.48437038685685
3.01734378759314 3.99145744868214 2.43144960012890
1.92801300212246 1.52104170947259 5.88315795523477
9.12360210973703 1.83379396161913 5.73300388309456
0.661213743000281 9.76581978419336 7.47403826322049
4.60470508328894 2.76607079568785 11.0159028852267
0.888001667799433 2.20506870168785 8.03760435466573
3.48499330321538 5.00330085640166 11.8222127015781
4.71936537563751 4.70361956805692 9.50521108864819
2.26271296625047 3.57166293508194 9.91640606036622
2.76991271640670 2.16849880071660 12.7269194903169
0.475128302397177 1.26112455338325 13.6474117390312
1.29575140654375 5.93427920605479 1.32150586804011
3.93505333233445 7.09943055637271 4.01786804683433
1.23503054654722 8.49797942285729 0.674451910180757
3.43679483796304 9.46003103393585 5.21178349840481
3.96280200124464 9.41071446396868 2.68514874594618
1.67241334165829 8.47206515694869 3.28251364988177
3.28492725218007 6.42384519127137 6.55400419931359
0.862847417693767 6.05448265179960 5.59201900229807
2.61337567921051 4.23381332969852 7.24738603334969
2.72921321213513 7.13430497595630 10.7787896806284
1.21090477975842 7.33008057486971 7.53936829890914
3.79873895304996 0.186167849968317 11.0388696810964
5.27729637844272 8.67867663438568 9.39107582472364
2.60075460189145 9.12333263847736 9.05389735579434
2.61848841466158 6.94660695893797 13.3548974396596
2.210508663111278E-002 6.83538240100173 13.2147516204112
6.15118814005192 0.794892909534170 1.32815040181205
8.10744735923684 2.42410977540849 3.26341037952590
5.89564409484524 3.08863804922243 -1.609178132899323E-002
8.14195414833444 4.80504141962742 4.78420360494395
0.319616194896184 4.14226458687783 2.63558590120403
7.67743220040318 4.41980209698031 1.45586869084101
6.67167872882691 2.03461957534415 5.35477923947203
4.37209933519624 1.48220331816632 6.63063530620311
6.67301071453851 0.681105210635039 7.60615912332786
8.90443931006271 3.12617451661156 11.5841283099024
6.24175268259513 3.28247898479032 7.66163395386946
8.07167869241085 5.64684680494999 11.8173382548109
0.546114994962180 4.89313717183922 8.03196141850878
7.18572971903656 4.15133307399929 9.88393262897933
7.62736905889179 1.35100609477714 13.2397344405870
5.09019113441988 0.975538094404296 13.0861904346581
5.41215181961492 5.56694183669359 0.617188275417308
8.67404772336846 7.41896122551454 3.89118219171123
5.30087382691580 8.20198755316560 0.684481508760529
7.88292878600211 9.96116407438649 4.55894061252950
9.01983423456111 9.20405952784003 2.25761943538458
6.57102082313111 8.65537461450025 2.75904968975562
8.15386500180797 6.76020460535352 6.49174947811805
5.69530469790349 6.26214032802842 5.56035284887401
6.28154159591235 6.08977205325022 8.21003445059042
8.00014103969529 8.12876097130741 11.5391686769707
6.07498268315427 8.53061498730244 6.87616876045256
9.42280565091716 0.355842912172249 11.5534804866498
2.505208627840785E-002 8.47355791787907 9.78683705319095
7.46000312734419 10.1067212595134 10.0441919452561
7.27364326736547 7.03196589774370 13.8212288327156
5.17589544127059 7.14829011873091 12.4615282645354
7.64070691495867 8.23987164816197 8.25928783341986
2.71857437847562 7.88847178985788 6.91631707135577
9.21940831744865 2.61141790683852 1.05189791280865
6.65121513159813 0.933339447124396 2.27791713219693
4.22883913113427 1.10723406232104 8.88420338048039
2.94390922036625 1.36757647808106 12.8719277466434
3.72765589244397 9.17495756399970 6.25130041886805
2.73107538287516 1.12009302700597 0.524885101653974
6.71986385366719 3.83131465115430 12.2067429515070
5.67058064984592 6.72554544586271 8.73506739167972
==================================================
Total energy (eV)
--------------------------------------------------
-756.354020775874
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.64038222188624 -2.70059712670579 3.87621432195930
-1.52475992775882 3.51654170010914 -0.194171295582357
-4.18833760419345 1.01780173608185 2.72826285907366
-2.43034019307356 8.401659145104493E-002 -0.502731714140050
-0.315738228746396 1.21387845948971 -0.786885538823307
4.67259561687993 -0.594774286922600 -6.05186666283005
-0.337013972178498 -1.89021186462038 -0.745896701481340
-2.51214010407225 4.03381005233687 1.33974823945213
-1.60564457985047 -0.659980523644585 -1.15990062589375
3.48293589091996 -0.845075478715426 -1.70542282004090
-0.832615495253234 -0.826611873543673 -3.08593059820563
-1.54020405000591 -0.154547914542457 -3.33297252657317
-1.50693929829141 9.861731393282666E-002 -9.210805662472787E-002
-1.46675491013705 2.86071923425182 -0.784084555181147
-2.64220680603160 1.14829121828495 2.57124471739499
0.479702212167344 -1.03152080550275 0.594606443660003
3.42013153253896 2.19773533309650 -1.74331717593094
1.47019753841848 1.51214389943900 -2.21124167808958
2.37713178550703 0.505659227195526 2.86394176090516
-0.237139679281914 0.188548778807645 2.45743767853136
0.545693586144739 4.352093307338268E-003 1.35723047026831
-1.70186437634584 -0.265722088866853 0.658237353726676
2.47447206754240 -1.12345106786724 -0.819887135915985
-0.591257279207928 1.73453049970570 1.09196393762320
-2.21226171913952 0.290224113756774 1.02155095345858
2.78489298286526 1.24049536230828 -1.19366311727776
-2.19146191567180 0.612193068608193 -2.26386843356372
3.21988360260800 -1.83637758618932 2.92906095983042
-1.52700325056749 0.838951419931941 -0.670618973780637
0.525602773231241 1.09762973000017 -1.19394516996362
-1.764505748212730E-002 -2.47233032745892 0.422040443204191
0.207878444215185 1.40605225212677 1.25958163976971
0.570983716804208 -0.573955158644014 0.195059756837824
0.948107079361568 0.223459851987503 -0.291188120812692
0.658415415093168 -1.12266185756366 -1.14874624957045
-0.113657203854919 -0.109105299034537 -1.19329277952289
1.96519404156807 -0.126790838422579 -0.214575649086265
0.220283634393256 -4.780214420052880E-002 0.898380676915836
1.20256198168805 -0.911292755414612 -1.30224851982855
1.54563527324720 5.758678119325852E-002 1.32999901538691
-0.288317491882318 -1.68237885731361 0.617197930066289
0.803816237091575 -3.05519960592382 1.55992094037102
0.170357865289809 1.85128273609164 1.66621905156647
1.04830347842169 -3.77336417719522 -0.710449755405907
-1.61917049485799 0.559792974432896 -0.521225655174356
0.165690435033233 -0.211739602938487 -0.671660797192406
-1.25543010117863 11.3865967797550 -4.73594189370111
1.74707520413837 2.09564506080810 -0.342991759308444
1.21615559860684 1.37956943843213 -1.19294620995290
-0.910125582419247 -0.185497112400147 0.196094730731137
-0.252081483185330 2.50621190553115 2.43511260810556
0.896832060094477 0.468908990669391 3.10407548868997
1.16359729818407 -0.108691866924380 0.227587546940973
1.52690358608011 -0.148925723644910 1.99230930287193
-2.16033004562050 1.93328693949832 1.87685898542114
-1.81898265865586 -1.69837316881501 -1.39524412489664
0.435994364949814 0.267138909339243 8.668832271795621E-002
1.33069428824534 0.418828393668685 -9.961060092575535E-002
2.23342607108044 -0.389663577121259 0.379892981918912
-0.352720441647016 1.51245800033172 1.80244715031286
-0.160606243564909 2.12885462867577 -0.696882594233928
0.546644855123552 0.381661844428834 -0.544286162110057
1.35581333195617 -0.548216968240254 0.700180765691239
3.04657239212673 -0.152412996702656 2.26779044530006
-0.448183161082792 -2.11306022562146 3.17239869989971
0.329149148683756 -0.721487674636244 -0.280833698287676
-0.587323248753801 -1.18630318000812 -0.268588600571940
0.362857485806535 -0.493625829782257 -0.431622137948407
1.14176511591891 -1.33713940294673 -0.854949133132689
-2.34425700440960 0.103962481079034 -0.372392105849956
-2.78268642653578 0.675233350267790 0.491973802157696
0.968727054414744 -0.127247822321350 -0.369613123642996
-0.251394507952006 2.00068028947142 -0.351023117065942
2.51069374450838 -2.98293549721205 0.837096622161416
-1.08123956717245 0.454727985665432 -0.269454208186565
0.611450485786430 -1.30405742133473 -0.937788532117425
-0.739071584284794 1.05609287784308 0.937092495294399
-0.135914038838099 0.166036594914546 -2.56916171055889
-0.170520847280600 0.101229693936080 0.530488339892953
-1.35535228621259 -0.889011778741326 0.181432553005272
-0.909436946312469 1.20355207456139 -0.804539826759106
-0.913387268754920 -0.815718021652314 1.67443223379041
-0.965530190266918 0.145891317714301 -0.840827283374424
-0.222307877930978 -0.510557920699001 -0.813256958887860
1.17194502284600 1.70807723108221 -1.69328163629461
0.279402247025483 -0.918138651650696 1.83203678748736
0.566031652643153 0.463115213417305 0.318441496627270
0.286142799096347 3.692266977600753E-002 0.826154702515363
-0.868909371255441 0.756893624089992 0.160973669672818
-0.445981118694892 -0.277320199312377 0.312572371338178
-0.935582588870117 -0.941329780346672 8.019794556300815E-002
-2.804173998015481E-002 0.183907218134649 -0.510753987672777
3.14773456352293 -0.729757572798670 -3.26851190831049
-1.38419558101910 2.261995310374240E-002 -1.79648747338647
2.31982139689581 0.300363539187593 1.17756849087727
-2.73767456628514 -1.44266062251186 -0.378134724213340
0.304192764626484 0.911859856257788 1.26948304205721
-0.630719475887535 -1.84516529582219 0.271673245385179
9.430551881124803E-002 -0.700333838702715 -0.886397977102616
-0.348511818774270 1.01002221935031 -2.75091785688058
1.912114940777367E-002 -0.660644383210930 -0.124667977078580
-0.954404630148689 -13.5556880715903 4.65200917719613
-0.108255334786516 -0.849482264623094 -1.91802379571626
-0.100909163153206 0.899709527656660 -9.412380503873767E-002
-1.70317038273076 -0.778012434808624 1.11078595099486
0.546303107091511 -0.527873804360491 -0.171857148060135
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
3.26574457517558 -23.7902032894418 -22.1297867254850
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-18.2193649905022 2.71808824749321 -6.69158348481151
**************************************************
Configuration num. 316
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.192885902249423
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.79813467274725 0.309579266564396 -0.106233370447481
-2.165972760137243E-012 10.0293299827447 0.126315422960660
-1.029015198012753E-013 1.704664981756999E-013 14.2372677026847
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.79073447400221 2.01279918434031 3.939122536552848E-002
3.35789693509436 1.30703990658213 5.35477032605881
1.66857343473115 4.42977094465854 1.74707798866275
4.15119944882289 3.48150421643459 3.55347941257340
0.743859898514378 1.24345703505081 6.88474099571159
4.26390222714631 1.43898502820712 11.8707380137560
1.63613071033671 3.75335527486836 8.45024214555615
3.72162829990006 3.99930597755642 10.5881208575462
1.39684384650442 7.09658100463358 14.2505161337953
4.17409929526797 6.11745694256113 5.19161656344436
0.911915848067198 9.36294263645816 2.14667373876794
3.17634289738675 8.52393185499676 3.71506077107881
1.52194998388574 5.51154998766630 6.94232860149339
3.43512272222337 6.56316266863522 11.9883508941011
1.17725529690238 8.57666717261677 8.52462709308084
4.06015645223463 9.78557099415511 9.62168102512990
6.28301364947420 1.61601285254129 13.9647019231218
8.07412044489469 1.59087003460483 4.64681433699901
6.12465161774380 4.19972221992105 1.20142011095776
8.80453304602888 3.41566394573866 2.17833741466543
6.06313553672996 1.91286528454679 6.89304344553153
9.06567558102446 1.63967541547240 12.4965982678058
6.09390982075916 4.41377939127706 8.76019872373788
7.72040289968648 4.11442214939408 11.4316871470777
5.85292000893365 6.87833289856880 13.9583469507808
8.96256477188578 6.14485819094562 5.15203511106889
5.35187737431552 9.12437994565726 1.89338360180888
8.19580774273248 8.65221086356008 3.45148306247109
6.68558970807157 7.01513714351030 6.67286364927538
8.40636322099443 6.95554397188460 12.6036646225140
6.77748025261944 9.33709998736346 8.75499352942099
8.85756107592011 9.33056370071868 10.7321583215262
1.18170924759415 0.930263015832043 2.08458047389485
3.80427055503098 2.04579565892805 3.96816878604854
1.63728795363012 3.61009912470776 0.289011900170477
4.01377123965351 4.53898620113583 4.79479385393590
5.31869894720123 3.59560244176164 2.43643874216674
3.00969854112386 3.95287218256158 2.44364338772261
1.89332319616589 1.45801612925014 5.86239325013275
9.31743354849888 1.74015275597846 5.67643490648419
0.674919242624386 9.76824841349350 7.52489775228333
4.68060791896104 2.65931973986820 11.0449414225891
0.879993308489767 2.36385045466307 8.12323141643700
3.54728836532096 4.84368568699121 11.9111893109835
4.68221269904353 4.72974158417314 9.45710981164251
2.36697733557543 3.56345524150958 9.86054963883022
2.78568091271851 1.97349516677479 12.6362919910691
0.464347065688216 1.36575394061048 13.6168071032017
1.26237672134568 5.98671995799813 1.26161604544721
3.81502104278133 7.16905682969464 4.12362630828767
1.29092977231020 8.46896707204298 0.857360681697980
3.55950042934830 9.62805291048555 5.20266208899262
4.04541622748498 9.38500881465989 2.71759864369437
1.62854907949273 8.51745186816909 3.50893848206406
3.23704386135531 6.37965588862829 6.56106891433799
0.662850635573765 5.90428922931286 5.56216482859813
2.67040092094210 4.25161721440382 7.28694298910081
2.75234940676953 7.21530876562593 10.7651542237177
1.24103619164440 7.23395252494556 7.65759101043439
3.75127685719668 0.180704722278075 11.0530177651062
5.28313381749264 8.81380483239330 9.24309366575236
2.67248579132473 9.17000244774139 8.96799205551009
2.67012371729378 6.98117806527038 13.3621261533231
0.122685998995887 6.88352930807687 13.3587425690470
6.02557939869982 0.579239331416587 1.47639477117578
8.20829122453846 2.33754415789897 3.20838357898123
5.93863655313402 3.12556690320702 14.2002141634854
8.24612876919220 4.75516184732600 4.80173723921760
0.378775946065760 3.98496266666144 2.60923087495456
7.64848648756581 4.45888010805499 1.45889391125994
6.73796891622886 2.09362203957264 5.44625156375038
4.44754252700311 1.54963623957065 6.51637254109908
6.65330460913593 0.704770487825561 7.66576986051351
9.01117792415881 3.04725916347302 11.6328266025552
6.11176308031196 3.38156357329171 7.62191141587442
8.22844009914659 5.55299093622052 11.7899610871329
0.516593885390676 4.96767773444627 8.13003277907097
7.23106954374691 4.06990108182481 9.83950137121597
7.64439490650765 1.38467631328400 13.1605557258424
5.04091321858324 0.920703428023492 13.1722318713158
5.38646147543844 5.59954011447184 0.573050793098739
8.75641813683234 7.34115616201282 4.07476060663111
5.21062007648685 8.20776229751952 0.571442645409451
7.92822022869014 10.0005633225769 4.45502854136202
9.17770192580882 9.17014338923653 2.21218431098056
6.57941492026239 8.67273801212174 2.94741245427847
8.24863179794302 6.69019971245241 6.60377464973185
5.62664024762102 6.29850089277574 5.76560596390454
6.23911238996041 6.03004188646960 8.21844373303891
8.05867471069560 8.05379218430841 11.5131177137781
6.28228179867217 8.53354817873254 6.91303384897383
9.52840485210541 0.477434426610427 11.4400224429851
0.124353812989740 8.49412403724721 9.72869944785140
7.55551318446677 9.94671012448042 10.0219643602178
7.47254031716266 7.06328933751806 13.8763287394646
5.08461936937679 6.96220691863480 12.4241551617361
7.83553455134435 8.44984959400391 8.34406227893121
3.77300808754300 8.46043357609030 6.97474855966988
9.19632767320056 2.28987385866937 1.21791704614232
6.67065363031918 0.887284274564526 2.18256398054116
4.21367326624562 1.13328197136461 8.89694868478638
2.93639820507677 0.914127261539730 12.9003955301633
4.45635843880617 9.23436045903778 5.68864578614074
2.92997565112940 1.22024026380259 0.495360697262437
6.44507899045111 3.58042085759091 12.0159107090098
6.01509184345010 6.55133872096138 8.95091689112481
==================================================
Total energy (eV)
--------------------------------------------------
-758.229309549202
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.240546050961823 -0.124867025879703 1.07034817643389
1.99616182123660 -0.283894379336280 0.836976245674503
-1.62962990606444 1.41621523153054 -1.67654463411649
-1.27125057976600 4.57196964026659 -2.20269294798227
-3.48511961539026 0.408544548732798 1.28013618261180
-1.92144336567125 -0.347532032960030 6.025593553285869E-002
-1.71035579329440 -0.442081916885936 -0.479210152821623
1.68038730585174 0.300196384088730 -0.873459912606772
-0.751695144283319 -0.861773139917385 2.72419371724575
-1.43188155914527 -2.83541898214353 5.24056604846439
-0.242992050670882 0.676591928293312 0.887949802424067
-0.994463088774502 1.75214365770631 2.35902982579597
1.55449227184772 6.72930036821474 0.121209455013561
1.37184592972030 -0.221095925304694 0.112103426124683
1.46165453095674 -1.63976119107325 -1.15252625326735
-2.91776182663621 -1.723979137023046E-003 -1.55910702638516
-0.571076450601264 -1.80882861947901 5.442729827294712E-002
0.772677752158812 -1.04827317832841 1.63645762850397
-2.26351296100081 2.20399251622425 -0.970431100957042
1.49500910002962 0.473602741685995 -1.08927487124463
-1.66909124512145 0.557093616074393 -1.19729343852684
1.70063409157469 0.838626207860683 -3.22756289697147
0.121406868847242 1.36868718356528 1.78159818496265
-0.328903903783961 -2.38644952487829 -1.76046530843713
-2.44426256449739 1.74990718361454 -2.03919805843183
-4.23949213170740 -2.17324091166317 0.412502077309347
3.91277736272862 -3.20766577701694 0.391244997625577
-1.10074303463619 3.87175706908331 -0.744610043649391
0.605876492054672 -6.055094212683065E-002 1.84349581505714
3.24134602993570 -0.347520330785676 -0.344186983588534
-0.366028553468551 0.801276518561579 -3.45178072626556
-0.440255208880150 -2.03092126032351 -1.38681864261396
0.364371373035776 -1.16188469369533 -1.00156270509077
-0.656304425941601 -3.32316328196823 1.45253275265127
0.273443376516925 -0.986446159097374 7.184548181312789E-002
0.680296666608211 -0.425536013149825 -1.25863438212907
1.38691321552145 -0.467337735911568 1.05548149483286
-0.276898103206051 0.617094650929077 0.676099884680679
2.53963142407594 0.797326466084078 -2.07704250071274
-0.148935745347811 0.483433408671913 0.689070805581696
-0.478102968849515 0.526309009355494 -8.270329851977398E-004
0.467530661474951 2.41272277878106 -1.64331567301760
-0.448063132532938 -2.07070746312359 -1.11157083476200
-0.290475721345833 1.14489395172072 0.867675898995515
-0.961931647116099 -0.749936553231435 1.08240972822747
-0.242769518407651 -0.358686544221610 0.917425719617192
0.548310639243407 -3.45100575744328 0.416179140784683
1.11077418181657 -3.336733672974927E-002 1.24545460282553
1.68128354603673 -1.27120802685870 0.371338062939060
0.245848851869636 0.672907265661772 -2.72425544491323
1.34166136098793 1.02471799475536 -1.01617246971727
1.64418678937870 -1.67860385599465 -0.301498565022646
-0.682280698387846 0.593680342738763 -0.959408064510173
-0.556407374508488 0.907115962186126 -0.981738012685360
-6.143839278436053E-002 0.327221550687484 -1.69284583372313
5.26210376133251 -1.46519410890657 1.03343550814354
-0.933686799140973 -0.334278924339890 -0.670816897657652
0.417335650549373 -4.974185008861307E-002 -0.550574500680760
0.300014046633862 -0.246965856688454 0.218778024499090
0.447507595872969 -0.943737503026582 0.472203544904796
0.707451064905033 -0.144458889017980 0.813512882974269
0.805290829778119 0.422446852934537 -5.356270279613718E-002
1.27884312077984 -0.217399795846749 0.510297310700997
-2.86247710385967 -0.496631676788616 -2.10001755392470
1.36981360856504 3.66229493693857 -2.75193510442741
-0.978815084799329 -0.190804612769843 0.988136386458989
-4.691315419145378E-002 0.207113447502898 0.936027119139036
0.468649373224343 0.560196681448935 -0.582249669582621
-1.55142930099463 -0.827700851764595 0.521361585214343
2.20776365438545 -0.630061483207699 1.14094475253332
0.171280854642896 9.700763589952273E-002 -1.11569578712853
0.524021496672837 0.456749966689978 7.862808835081714E-002
0.673634053481420 -0.656518503847419 1.92051492436764
-1.30517284257580 0.205670698582970 0.530001007524553
-0.156603111209850 -1.76712521645610 -1.89255081570319
0.502588122585985 1.26567726914067 1.06008437242946
0.384549733004678 -2.05965792523007 1.14863863874762
0.831503124184968 0.248537089077241 0.461290989582085
-1.71976578221016 -0.962466313163583 1.67547428671818
1.79071131379245 -0.315402173560280 1.02499994293059
0.906916384564970 -2.08831404951695 1.22189801374738
-0.518917454218868 0.257875733889857 -0.532468843691125
0.386627759529081 0.352109819915069 0.409331969106195
0.641223057522002 -0.237227253597304 -0.399378319910418
-2.15064121241356 -0.242481762709238 1.06295476138758
-0.763111074769268 -1.22574956272821 -1.15112318585851
-0.606228814747115 0.115407088666558 -0.897468723616243
1.31321821319644 -0.558074169297910 -1.56804794261999
1.69514357233020 -1.05442236575469 -2.79492381522064
1.24455542941333 1.92227503196768 -0.699725298645584
-1.45130156645376 2.659066416001828E-002 -0.278527058455416
-0.122716532786284 0.407652450048242 1.50026313162994
-0.786222087869901 0.146111083454145 1.74327202779397
-0.468313771208185 1.65243875194856 1.17276098253011
-2.02420379124955 -0.192119156694808 1.24629729354959
0.585638981955718 -0.527506869208805 1.83239144083900
0.534571894196069 -0.831658729193079 0.274649639602036
2.281791061720401E-003 -1.19130347947629 0.257934132184136
-0.590178528403082 1.31990216511422 -0.166123337706161
-0.274593942056244 -0.247246893007479 -0.326860891653248
0.229744851319295 -0.604295077214069 0.150133589063587
-2.08567424109571 2.06157157865279 -8.172571320911665E-002
-1.63790235833652 0.839721495191598 -0.521204457093385
4.044154598445097E-002 -6.637974229581230E-002 0.433518563152428
0.919940765675218 0.579488074207156 0.351337666711573
-1.01315453038332 2.11413965424286 2.21912137453353
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
0.786615157608357 -34.0464243786356 -20.9006237122036
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.16265104325115 -10.3382606844820 -14.9637014626008
**************************************************
Configuration num. 317
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.192885902249423
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.83900827148916 0.263312356615200 -0.107232170116233
-2.169659132966489E-012 10.0397578050434 0.137304483684728
-1.028622602130123E-013 1.700785168770718E-013 14.2486312751276
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.79380400135182 1.87934130786799 0.181396222503763
3.47272938018724 1.35800188385115 5.44318414444834
1.59718551762922 4.42943734614110 1.73098450134268
4.10069352758293 3.57691961373690 3.39271156429544
0.670677641705482 1.29229471338964 6.94781851850561
4.27847332635420 1.31182623630074 11.8890796963197
1.58864052101668 3.76911360036815 8.43335231719341
3.75561559165365 3.92179109084658 10.6459521658805
1.47004222410172 7.05617803682914 8.540415453638370E-002
4.22386387309175 6.02440206691928 5.32735217557575
0.934559190518006 9.38687492227088 2.18453189414040
3.18298498975270 8.63618070458607 3.77559264945423
1.64093857371803 5.70273902119624 6.94743759434930
3.51055964060811 6.53194085090074 12.0296621497572
1.24680407709400 8.59507740579428 8.51527437728872
3.97312589661230 9.81410250428960 9.58994901639378
6.27723145928031 1.57796830344053 13.9361399927325
8.14352121012968 1.61584064522348 4.70346486767785
6.17549987867257 4.25098472904315 1.13195285736770
8.86094713129167 3.34283787511085 2.08372435793931
6.05800814213593 1.87603528285677 6.88154875309063
9.06960955554224 1.66680424603139 12.4182677794639
6.10992952467806 4.48305002187577 8.85620695792425
7.75498304668790 4.02475173705671 11.4725808991793
5.77290670082255 6.90917591044646 13.8902430535139
8.96023006812507 6.05039818706945 5.22553851463962
5.50118840821406 8.93219950355197 1.94090663106288
8.22222615010833 8.75899471563271 3.48922887905962
6.79992643637993 6.98338816759551 6.82948083207741
8.53326020525594 6.98800169518446 12.6248685012738
6.86542682313314 9.32719772015940 8.70901163608356
8.94545951590364 9.27218959908207 10.7235402974698
1.25621396538899 0.949638255605800 2.07034071174356
3.96398723299058 1.94337923048844 4.01001612132240
1.70872172251565 3.54059897813317 0.342064668537577
4.22193775381499 4.55188656195260 4.68467089391751
5.48914418281496 3.53377087493397 2.49138808445897
2.96174815351258 4.03668013368951 2.48654675532238
1.96075645573045 1.54637809949303 5.82156933694407
9.38449859847107 1.81708498168806 5.72775047356410
0.578103485804163 9.77948742649088 7.55628925855108
4.68730163177432 2.62867641138385 10.9391126754568
0.884949350708824 2.38470687753235 8.09093055808631
3.59512359970087 4.87459855771692 11.9813460158489
4.70400428990458 4.68929569810170 9.53515272402569
2.37360423901105 3.52439701234774 9.89414803702546
2.79980193973679 1.67428601758728 12.6735608793251
0.506523084179988 1.51331829022488 13.5989530863044
1.55178013893297 5.91144922283380 1.18339423577202
3.75485258069366 7.01645545700849 4.03266667735397
1.52886253871596 8.51852885832429 0.901256356434725
3.63611583230954 9.60008314698047 5.04025876103426
4.01553046125363 9.29390523028150 2.53152682456146
1.60025817178835 8.62226765071890 3.50247611199061
3.11943100212187 6.30794276165918 6.43377547161712
0.830061252556423 5.76142847533988 5.50913246716354
2.65918137998116 4.23544230121721 7.24330860229197
2.79954492129617 7.23884804286627 10.7824718026728
1.26485838975679 7.10346152059095 7.84292739956974
3.86979076034237 0.122011944780099 11.0292343125588
5.36218006123211 8.91142906027048 9.36023858748651
2.63556748772060 9.24816372598553 8.96094921149654
2.78833336002100 6.88772621059497 13.4543221099137
0.137066795649084 6.99441640075917 13.4366733267083
6.11418406098440 0.608083341160580 1.26043216572113
8.14199004038761 2.25333320374441 3.17789392851874
6.03299824962276 3.08715798251141 14.1599459196080
8.35465178099200 4.65428727416320 4.79405267739131
0.366855909781723 3.86242941400958 2.68262879843770
7.77635750506335 4.54563083303987 1.51719900238869
6.84403145634503 2.11998462746620 5.40879612072015
4.54140656866969 1.59307199210430 6.54084955864924
6.70855418454839 0.725884335835776 7.79869915268792
9.04362187511947 3.09374482381585 11.7532100299867
6.09951608929421 3.40172691083547 7.50862196459233
8.37767296703858 5.55545185874777 11.8580847449174
0.554128042022851 4.97689867820570 8.18830495418681
7.31978760033485 4.04502224997017 9.89078785790081
7.57147802877592 1.28116161363473 13.1522762874761
5.06326136370449 0.883703869350938 13.1886976531248
5.48058910960140 5.63927490900307 0.620476629800586
8.86200513024966 7.33633498751345 4.12825143340171
5.20175936318464 8.24219137044583 0.465344847533180
7.98648784066488 10.0715315812981 4.40538104139433
9.16287878147710 9.18413339416995 2.19146154195477
6.65802212645751 8.56229959640671 3.05601122731263
8.27979566430846 6.66745124490783 6.53609653237711
5.73358421475633 6.23402837322329 5.79431632046401
6.36698606481858 6.04228308544058 8.20379676637631
8.27754096625572 8.14715779232923 11.5702749959727
6.34968946852291 8.57573837756060 6.89480352628404
9.52724143871156 0.526310625011391 11.4098135155764
0.227020817877391 8.36899413354439 9.79924615176841
7.54378027496923 9.95134553887144 10.1105488406261
7.44023693902086 6.97446124675554 13.9283506619967
5.07981672491047 6.71441890750835 12.4727864441424
7.95167949018727 8.21431181866648 8.70798568027248
4.96002054497816 7.63843586134936 7.65163424664517
9.00278093859331 2.82895212343240 0.809019546004254
6.73713542337882 0.867328392311376 2.03179729169776
4.55695632813740 1.03161279912658 8.89749560013078
2.38141247879846 0.214604035064596 13.5620830530050
3.90166553314301 9.01516061234206 5.81133691865741
2.93026797923708 0.675659064185932 0.483316154982024
6.54809032081929 3.73652630853145 12.1634144049854
5.60053828363023 6.49690500748601 8.63442886043236
==================================================
Total energy (eV)
--------------------------------------------------
-758.763179237398
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.21926696098023 -0.494807100262278 -0.785302564740971
-0.856458788190414 0.465787872305417 -2.65872900441142
-0.456963607453217 -1.50925145025261 8.441948821310312E-002
3.22313727862623 -2.01867089515550 2.78713436455776
1.17316891248967 -0.249873347389717 -1.94080212575620
-3.69651089078985 3.86418491856874 1.20741904887747
1.69782576665956 0.955923056170553 0.133867658367977
-1.15825029571941 1.34494433914433 0.358668917513315
5.952341748800469E-002 1.67560571204031 -0.214671625716584
-1.31694036238872 0.163655989694373 -1.35081933496653
-1.10526150910665 -0.451619641857123 -0.544159077533647
0.435903492613465 -4.21285273903537 -1.15647652197541
-0.310388620173509 0.135572508052815 1.44416759708742
-1.66779957411725 0.162031708870641 -1.26080031959332
-1.70517649967319 -2.58056455628862 -7.700622520260282E-002
2.07145695306131 6.362011886291276E-002 -0.243450012691077
-1.12231439209964 -2.46505793564690 1.78060924811161
1.41754017167179 -0.383549254676740 -1.08443131390400
0.662287884340447 0.234116776195097 1.47549481626173
-1.91402163358788 1.34243141026929 2.57346680782040
3.04036833341208 1.85167876810742 -0.488870646916644
1.43589626735192 -1.63065663233248 2.25948834632049
1.86500507057412 -4.35239159063762 -1.81738581185724
1.09244151756346 3.56926779973209 -0.847067156730367
1.37399590814976 2.137675251320556E-002 0.961342160558912
2.93156291700438 -0.658309555928028 -2.67107324648492
0.275546916105644 0.755099355551819 -1.31863922984078
2.22447261975525 -1.56801278091541 0.772065331272741
-2.67636190126386 0.693094026605086 -1.87875676372076
-0.356700579997393 -1.68272606375974 1.84065587962802
1.138327250742638E-002 -0.200599629105276 0.708519651881860
4.924223165310632E-002 2.23835491772172 -2.78682276118333
7.686740205691446E-002 0.119012419725976 -1.94182773626600
-0.429957638921506 1.96210453930628 -0.611836699986277
0.433593506306657 -1.98154854350602 0.356136696442712
-3.572027763531069E-002 -1.15628079646319 -0.612686590096278
-0.275151227543689 0.708316989050193 -1.02962529705987
-2.14627309846359 0.978011566054804 -1.33665274910753
-0.194464040335926 -0.830263479680614 1.06636867220279
-0.947275686286772 3.962808393935889E-002 -0.216400131127431
8.934888824844280E-002 0.255183489048140 6.990278794101691E-003
0.369637118126473 -1.81938104501110 1.63240480277457
-1.11505225984736 -2.41390836491632 0.135728192395331
-0.392723288795346 -1.59224098547753 -1.39077663536477
-0.186830578173882 0.850709100679686 2.484454257896206E-002
-0.375641962809063 0.157620168523883 -0.276583204372734
-0.496563713500368 -0.315983460509072 1.11795493546922
-2.92040225181604 -1.31072596743765 -0.590160367210992
-0.523243994901119 -0.221396436117440 1.57458173026010
-0.121627997580365 3.05068157007938 -3.505838107541387E-002
-0.153654725896151 8.894009597423636E-002 -0.611166268187225
0.521139976308110 0.382117605683018 2.91207996714014
1.00198311583685 -0.328233275329166 6.229262881022146E-002
0.717617073978161 0.681444624084441 0.413856518402761
1.58675579297143 1.98145874428571 -0.213190178512939
-1.62215130416120 -0.394005968208834 0.457156871659497
-1.44300044009462 -0.443622081890499 0.872182312143117
1.34281571126611 -0.563086239788399 0.862533525900115
0.790797599142480 2.96335106799073 -0.196892109280949
-0.521698040044808 -3.12113031745676 -1.58256305958328
-0.621821102474975 -1.21439037574919 -0.620756110602909
0.800701543764635 0.478551609711950 -0.414588294533027
-0.131220242408152 0.430390428087301 0.353978489340007
-0.406404424762927 -0.269433795815856 -0.215492623988682
1.02734906853343 -0.203923084333690 0.718264912128998
1.35170500531009 1.24801219207124 -1.36285136892098
-0.294612940946821 2.72153835267517 1.96256939367089
5.016392984939548E-003 0.218870553846113 -0.128211894645305
0.574520974903315 0.508695099781683 -0.640840003851090
-1.28048895079560 -1.07570216676766 0.309144066096779
-2.62070123127979 -0.295551610215375 2.26075963455350
-0.832911908047745 -0.948051102588234 0.910248097615653
0.185561286401323 1.22118597249031 -0.876227331169108
-0.668410099102411 0.699882932582093 -0.747961897242413
0.136095590295086 1.48853765647822 2.58387837933487
-0.553649769515278 -0.872335868774992 -4.408939144359431E-002
-0.141852904421435 -0.704300747837628 -6.981940338830193E-002
-0.639899160498985 0.531933310758070 -1.12355823188338
3.97203142391767 -0.280420654087495 -1.35365944983268
1.54395583811928 -0.788692514019262 0.691029229980359
-0.221801522220135 -1.41982416919923 0.693256212746350
-1.48961511374485 2.01398440033316 -0.808607245491815
0.941446682238154 0.306854487560007 1.52190516191691
0.623694324758212 -0.191782723165850 0.984077212261400
0.128038109388228 0.424573591448317 0.320933557390108
-2.51765319321533 -0.484725391645503 -2.33294354687278
0.630421284994497 0.469774420199228 1.53536359444919
1.55338009231529 1.03057902807553 0.521939282017444
0.106352840074544 -0.299015782559393 1.60827990425916
-0.617743477556491 -1.44186998412485 1.48243196928666
-0.780080637050407 -1.75248607879137 1.06333783352120
0.300592972732694 -0.904579039808529 3.353677942945132E-002
-0.699011794497423 1.30734721268596 0.855717550060008
1.14351219965795 0.151279712216309 -0.313552881534849
-0.299745817169956 0.671266727964488 -1.88482788906071
1.55174486064859 1.27812274527698 -0.282475816459381
-0.909280351978200 0.266347666311746 -0.619855176367553
0.205391557486781 1.22539555355767 -0.404651688149674
0.466804210256730 -1.57613133015272 -1.40547827883811
-0.603665254580062 0.303330684471472 -1.06601077423902
-1.06022144582481 -5.361345727112980E-002 -9.770754320155899E-002
1.27486957099421 1.94618290248338 0.507606648293363
-3.118370512468301E-002 0.420692753800927 -0.261814027500151
-1.20161348376575 8.167931247564830E-002 -0.882382049045140
-0.412771441847368 -0.175847276653798 0.553241726862832
-0.434630908962641 0.738804215470673 0.358672031733941
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-24.6260751808087 -57.9858335194861 -57.7016142023109
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.58734165040051 7.48318463620810 9.62323903904771
**************************************************
Configuration num. 318
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.192885902249423
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.84745749755441 0.253202103222674 -0.106732213888036
-2.165754544617097E-012 10.0405819562121 0.141618434702848
-1.028975346116420E-013 1.681933706034167E-013 14.2493063701921
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.79972176799514 1.85977732818162 0.193131466033507
3.48105699570913 1.38540770905064 5.44581327891615
1.57697552085951 4.39938505829617 1.72036191229636
4.12848692567312 3.55690848233559 3.39110798723429
0.690905774485241 1.28996499565017 6.93460007735677
4.23236928019158 1.31669454960924 11.9020433394054
1.56623492272982 3.77053358256393 8.45236021166963
3.74301081214332 3.92275161309948 10.6397141547900
1.45004106640938 7.07936083532767 9.454845349895154E-002
4.23835891655814 5.99312743093646 5.32774195586175
0.954449595529667 9.37271328302166 2.20769460746782
3.19240308162608 8.62874992207053 3.77768582135837
1.68517795064556 5.76294145626344 6.95217898939072
3.52575583562575 6.50388608176910 12.0421760302225
1.23766975205072 8.59802129951917 8.52837212362262
3.97346179367468 9.81414154745838 9.59453596840795
6.28664426312172 1.54085681253401 13.9206275132968
8.14862398680199 1.61092536931688 4.69986521499280
6.21358801200753 4.24520385028545 1.14609128093560
8.87003831239230 3.31156850610466 2.05624913792785
6.07078378740292 1.88027243317256 6.89293901866492
9.09851524966124 1.63447611585895 12.3993714344071
6.11897953260159 4.46909204375181 8.86523129110306
7.77867566340226 4.06278013059958 11.4765958029206
5.75782940612539 6.89649666039473 13.9293772752077
8.99102495635302 6.02839805307798 5.19824728306941
5.49552815295755 8.89877104767301 1.94634324269134
8.22292616769413 8.74665799711347 3.50400445429653
6.80050667819226 6.95772388985944 6.85003416613594
8.54749141433716 6.98368147243989 12.6357322089758
6.87975786233898 9.33978089885371 8.71368227381366
8.97575844713013 9.27552619479777 10.7191764137269
1.28497270936068 0.972544877973304 2.00401829545253
3.99195660810319 1.95574426171751 4.02546829905768
1.72126069544797 3.49716391814345 0.326512826533529
4.28882966189608 4.57507312326544 4.68072233737717
5.49479638639461 3.53737171013212 2.50559305269173
2.91117180894888 4.07649806127338 2.47821513390713
1.97008351126473 1.55055375751171 5.86459301201733
9.36566299877805 1.81414589847600 5.71720871690410
0.565153625949107 9.79481295116299 7.53779382355483
4.68574137041609 2.61064742284316 10.9404731904323
0.910030450104138 2.36676202377334 8.10756777847002
3.59796066206129 4.87813143598074 11.9957333444869
4.73684997893623 4.68944049950031 9.55305724038019
2.40044700242442 3.53212437831856 9.89459152530057
2.80505973738804 1.61921621568121 12.7233218627934
0.487117305777005 1.52254543149443 13.5889265530782
1.58809803026713 5.90126507550653 1.21951280216653
3.73082534485044 6.98874870484206 4.03670322692219
1.56792140972176 8.56685645441228 0.927988604119417
3.64633645999134 9.58039556827174 5.06257844554976
4.03366501188006 9.27194366323364 2.51738542455685
1.64328573059263 8.64338783769442 3.49187264364879
3.09719150462172 6.30577688980228 6.40161677375157
0.844398919890089 5.73439942290554 5.53337422233604
2.63211827392620 4.21096547314512 7.25647466400164
2.79132335071013 7.20543194309651 10.8022029547587
1.26425873111689 7.10448836308306 7.83735700628420
3.88462706683463 0.113547249735173 11.0093738714683
5.35942163412746 8.90954649228357 9.36179817341574
2.62169879263915 9.23507413750731 8.96113862332252
2.77879374007219 6.87408534596061 13.4853259987958
0.153910876296743 7.01712138347943 13.4698607047488
6.14003025773612 0.637595912890112 1.21751621949644
8.16755151487644 2.25627159051321 3.16426521187877
6.07734426782497 3.08090069211227 14.1901258702056
8.36522918475638 4.62021094456726 4.77017330584835
0.396351491130193 3.85903057419212 2.69186539406857
7.76818147013390 4.53368669186100 1.53005416154305
6.83120626816065 2.10104815724769 5.43286527483514
4.55115238590418 1.57634890836132 6.54561780915305
6.68596157236079 0.731828909457731 7.78112550543544
9.05716231085968 3.09029807203703 11.7706853647848
6.11470891930665 3.39057072376604 7.51917117613421
8.38316710203061 5.50501335708486 11.8778076766148
0.544409140944230 4.99841751932070 8.17227860788004
7.34634782765147 4.05031997286617 9.90753305772302
7.60445819929958 1.26823768309642 13.1336447382941
5.05194145933352 0.846404163101632 13.1927748749605
5.45992284201694 5.63562860340894 0.622053698166186
8.87028878582601 7.33220078495711 4.11107475980321
5.24614189639977 8.22668021833776 0.469376106868568
8.02651136596917 10.0890222958499 4.41903644893222
9.19908599506596 9.19195449288818 2.17433987755041
6.64294543493645 8.51994497961716 3.07466559147344
8.29948732803201 6.68298624547423 6.54412188179945
5.73214763318536 6.23295889417124 5.80018186538545
6.38965475898404 6.04916045703307 8.21564573508786
8.29647259731408 8.17624722975300 11.5989852398156
6.35526948725849 8.55150695121645 6.90737070343951
9.55767975938901 0.518202216111444 11.3953180037761
0.237446885465139 8.38694380037531 9.81506301317148
7.53607468840699 9.94024620340142 10.0960591251960
7.42548508310398 6.94293880193160 13.8952678207480
5.12098931045572 6.67660132314310 12.4732165397075
7.89288211710409 8.17280415555915 8.68811384931259
5.12665352830961 7.57673423813232 7.60127070854520
9.01085414182961 2.80609230474453 0.691539014323028
6.74239693359934 1.00919283239440 1.90866910954701
4.44713594853011 0.989217991871812 8.91415319336108
2.62477366132486 0.490501830783036 13.6601712710214
3.79212493407813 8.98842479806354 5.90545824535549
2.77713765512150 0.570260806217145 0.245968080963929
6.50183807063357 3.82681572504561 12.1113227646699
5.57052475456291 6.54191386996566 8.55804412516980
==================================================
Total energy (eV)
--------------------------------------------------
-760.482744747129
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.20020706418786 -0.518096398313603 -1.28189822431593
-0.983267025781446 -7.333380489775777E-002 -1.91709136465553
-0.372414525372737 -0.458818131096591 -0.836489855220310
0.459213418031968 -1.618664546210347E-003 1.43777694595603
5.799799165194400E-002 0.534481699189355 -1.77971896452342
-2.82521340504445 3.02343714349963 1.01705931647461
1.50596247523147 1.58754534397137 -0.457267861485813
0.429565484737837 1.36275430642425 1.16432247210087
1.94684139113067 1.07200296438046 1.79806041962289
-1.90627923585799 1.76604475831883 -1.02961120970544
-1.18395079922976 0.808658908888289 -1.56661322090233
1.77315933361457 -4.41908307316618 -0.578485831514550
-1.92976213373793 -2.02099056599895 1.64264281255251
-1.58914357006643 1.10731288220612 -0.452294833287839
-1.75116447411415 -2.31271338764555 -0.753073731920617
1.34724861152671 -1.45562677511759 -0.416146097111386
-0.789192137924815 -1.22961403370430 1.12166194111297
0.500364666888246 0.534783625755430 -0.865391487767728
-0.815071511928968 0.439912863532927 0.823604191998944
-0.869470617209157 1.51297060167350 1.46174775342791
2.19644524816404 1.95957619100763 -0.958055818046400
0.902722554230101 -0.137118945032965 2.57527371700589
2.66640435420988 -3.95124158714939 -1.59770680987704
0.337246864233063 1.22115248038817 -0.399727788894472
1.80266113913519 -0.481497282391696 -0.896666724798782
2.14939407066170 -0.835977687671826 -1.28484079470287
1.16741535612644 0.923959309452940 -1.09017166613795
2.24450851379153 -0.750316888007187 0.100156596793188
-1.35359330169272 0.648527477343895 -2.51730549400204
-0.504561119527306 -1.87087499371844 1.41662128808333
-0.916989584422626 -0.561027206213430 0.484502102068031
-0.911037496427967 2.20878657282021 -2.56026580043165
0.330354522668119 -0.146529417118700 -1.93650613985778
-0.584338390659683 1.81535079059259 -0.864528985653276
0.459879878191939 -1.24190088598999 0.711839572533774
-0.297698143557539 -3.24846771139314 -1.75214941187170
5.934020142805141E-002 0.603321183795557 -1.33159390180162
2.11574462433122 -0.707871851895489 1.52085448389427
0.441379455230417 -0.759032147963089 0.233715519127857
0.476873444092669 8.598356889518555E-002 0.769173149484536
0.276729696096015 -0.750041821505151 0.546825578225286
-0.193037269712991 -1.24328862416540 1.58541029220215
-1.34481809343239 -2.61490106325104 -1.679157544051410E-002
-0.413469788508255 -2.66372968966864 -1.75726724789111
-0.938217566838906 0.764486049708806 0.343899450407158
-1.45868413357976 -4.865482810882871E-002 -0.691876916732974
-0.417861928823675 0.848736961252511 0.394382489062896
-1.67881042454821 -1.28552541401456 5.873644653646820E-002
-1.03027812153030 0.824697724701918 0.384258505590325
2.316446162009334E-002 3.31210586144897 -0.110482156751942
-0.206211652193264 -1.16003359483468 -1.26721277364624
0.396234644959471 -3.502755922727247E-002 3.50367533823816
0.402853052833353 -0.143715330273821 0.522363064566514
-0.237719887404819 0.548760664581865 0.943277841105842
3.06934776528070 2.21167692511243 -0.556020678117395
-1.98791450673350 -9.970941587830678E-002 -7.147595281749297E-002
-0.943993281345982 0.115968046932907 0.682246462795630
1.31319571405324 -0.484973911579676 0.776151103347469
0.695429944320041 3.86746455381993 0.320504982765166
-0.547531823990310 -2.43664325337194 -0.417309639714367
-0.383931209831270 -0.925676355957863 -0.801639388385071
1.38226252433827 0.670300361212235 -0.175070308402632
0.424501747662011 0.386023149712972 -0.376031729611796
-2.29534436537434 -0.481711436727522 -1.24725864084367
0.264207145028987 -0.717137931684851 5.548991727110673E-002
1.03226026159096 0.893416848248293 -1.11930124171214
-0.189424081774904 1.44486401687974 1.48875036397236
0.240519477802191 1.01992594697606 6.952464760758002E-002
-1.38624439403732 -0.491790154342700 -0.763505572301091
-9.804491222515783E-002 -0.937092681200236 0.558035509781814
-1.58102976740509 -0.388356036799027 1.11517973057752
-0.788551541128682 -0.772821347561144 0.965429651193270
0.703756834611947 0.138087961004913 -5.168002159377362E-002
-1.11002727939166 0.590809804693720 -0.833405809332180
7.014039618809274E-002 1.87176977199763 2.72280041306832
0.538316476603695 2.07328990159626 0.711622682788457
0.108783236212844 -1.12361473665209 0.379036910872111
-0.953759381745133 0.588295367042438 -2.07663528994986
2.90390398706902 -0.332059301273739 -0.990087968620156
1.59371841204776 -0.358372408299412 0.290100717200714
0.123601447956736 -2.48287319165394 1.56000511167069
-1.28940481939159 1.74629205358062 -0.618881854812609
0.461172636034394 1.04557593752578 1.85350325729013
0.394219610141285 -1.58158408592830 0.246686114691548
-0.792593351404996 0.100091860117086 1.30471694358918
-1.87150189587806 -0.105975648256944 -2.23797592303664
0.619108903054896 2.051565878704371E-003 0.367913191985269
1.78591962845398 1.06243273021244 0.765544691887849
-0.473686721458552 -0.617110081895281 2.13692597128987
-0.403985774121158 -1.90369715578632 1.63524780738912
-1.01411076937790 -1.57360585006829 0.926335124996920
0.478566883481534 -1.28481786302815 -0.543509867749596
-0.594975501961120 0.998755883417224 0.510752218514045
2.13454818377766 0.242982842186605 0.388553487691459
8.603419416182077E-002 0.726683791610745 -1.44388562239526
0.806787543869709 1.46104835548457 6.147974810581796E-003
-0.598870225460275 0.398707147555217 -0.445487069814235
-4.122578332038011E-002 1.72397807897013 -0.519105680585353
0.244871701837256 -0.777570738678686 0.344699829954154
1.861451635036003E-002 0.100635607133454 0.226847937125954
-0.384543422020637 1.22383516385336 -0.819948815240343
0.470396601057204 0.577327327642796 -0.951681815387522
-0.158803933094625 1.04616704178392 -1.41597355861505
2.268867795010096E-002 -0.676471582862815 1.57308312775965
3.118634811969012E-002 -0.243283507187160 0.512074714181719
7.555855737253159E-002 0.120171606768461 0.381074372284098
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-22.5093401897362 -57.0465205761246 -56.2133202993418
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.19619255855743 7.13949708775703 7.83400778400977
**************************************************
Configuration num. 319
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.196414894862295
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.85714218178880 0.242743391177943 -0.106804497942775
-2.165156439691921E-012 10.0408123019877 0.146888281405449
-1.031153160396256E-013 1.673269341273759E-013 14.2499569289280
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.80435444261165 1.86023979792396 0.204687088960423
3.48444507726208 1.41566266642074 5.44633198246760
1.56433342211459 4.37842346920013 1.71168428515187
4.14912931433231 3.52327260272712 3.40742800796375
0.707893617845948 1.29369418644926 6.90705783846356
4.17938846892281 1.33619462680619 11.9144092949408
1.56977940870001 3.76846766758424 8.46302214481716
3.72899670179958 3.93468300748305 10.6409555135411
1.45076766447345 7.11357228482969 9.526896655452298E-002
4.24254629958498 5.96982465054580 5.30621895146720
0.959560012576556 9.37209447110595 2.23366378409027
3.20898227492111 8.60466131870015 3.77855165859178
1.71060023951960 5.80785246370133 6.95744438666074
3.52525920432057 6.48558381242357 12.0528903787064
1.22895964262279 8.57711103972589 8.53449365409482
3.99280747436542 9.81978646904550 9.58241957059698
6.28599109443619 1.50756319034596 13.9235086656918
8.14401667112735 1.60574603189596 4.71599589077810
6.24011414258938 4.24049473277428 1.16414267416861
8.88278322986744 3.29340644288614 2.04238472447131
6.08424654670060 1.89718341426780 6.88822279643440
9.12101262205111 1.60156620881328 12.3928702709860
6.13395497315025 4.44264400696384 8.86282014087813
7.81106219513408 4.11284286649319 11.4848314072888
5.75197109842206 6.86825173158320 13.9546175325895
9.03313561437062 6.00408502095177 5.16273183645749
5.49582463517399 8.86298105510127 1.93678375009648
8.22222663977426 8.73915327891911 3.51074746476438
6.78512423129942 6.95414824563483 6.85114112064519
8.55657977551341 6.97293724101065 12.6484017417763
6.86663412202632 9.36296137663628 8.71750714727148
8.99526025830014 9.29012247469863 10.7177705841118
1.32350069680207 0.982719170879238 1.92745703789957
4.01423422382762 1.98714682397959 4.03436702235763
1.74675098011193 3.44848564776097 0.290895219313822
4.34031216532079 4.56984468048146 4.64274091709574
5.49952639286414 3.57382613709774 2.49935630236150
2.89540774924257 4.10237543833545 2.48998092012119
1.97775506825239 1.56191730846402 5.90302178902350
9.36720065345658 1.82663416107800 5.70677745757117
0.547102660995325 9.79571483936209 7.52806875946516
4.70438434634860 2.58644873611568 10.9541500193913
0.896137148702797 2.32769071645380 8.12539249234630
3.60637694991956 4.87177328904980 11.9953474887480
4.75320779410984 4.71242415977472 9.58428990654317
2.41630802782609 3.56134512400007 9.87543331564446
2.80180244291226 1.58402943574747 12.7820820413967
0.455976763523618 1.51328464871793 13.5836968681200
1.60302466524352 5.91233153671755 1.25385400127012
3.72888820470309 6.99195603419293 4.04302643315572
1.58710047305971 8.61165193108935 0.940722651914624
3.65013346180628 9.55848928360800 5.09921814504596
4.06710726088368 9.28222435034567 2.50986675980078
1.68082599551429 8.65643327981403 3.48839385774702
3.09324786914851 6.31572250861875 6.36382018734213
0.845413788087924 5.69851638321026 5.54831763606426
2.59962025601821 4.17720142565170 7.27304743838527
2.79932413584534 7.16488609099232 10.8076975405220
1.28293135780424 7.12614332649397 7.82048917771495
3.89728253120026 10.1361619718321 11.1426734241462
5.36415627357735 8.90083640860222 9.33919874440165
2.64826307254734 9.24609932731248 8.95958882946783
2.76149535997410 6.86566837965762 13.5099568760985
0.159047865894103 7.01999545742874 13.4748066410268
6.15269298298209 0.645738373872825 1.19203519334257
8.21040394494930 2.27143627790380 3.13979915593885
6.14042363376383 3.09784018571310 -2.261395294324037E-002
8.35183437917318 4.59414062155911 4.74536856433975
0.417168717883181 3.84895918955472 2.70217127563292
7.77418537243887 4.51808341190524 1.54263745967778
6.80485830386908 2.07215513691569 5.45918962997961
4.55638397526010 1.56874354321275 6.54339583310189
6.66302842214537 0.718539927935582 7.76743931870514
9.04577981878875 3.07757771715159 11.8000218294120
6.11659323420457 3.39393502755338 7.55787247516673
8.40602589349411 5.46374554976761 11.8986665981833
0.547410284069787 5.02030425191388 8.15310578504649
7.35209530912790 4.05607766589503 9.92884759372880
7.65428816064221 1.25270157721481 13.1013306191818
5.03881787343311 0.796843886567712 13.1957788690618
5.42645366738797 5.60649040874560 0.631578797984363
8.88330366572666 7.31855400311251 4.08753343004040
5.29253859384446 8.22717423589997 0.480888715990928
8.06290223613053 10.1037760006412 4.41629681379475
9.22391363719244 9.18846713958793 2.17612752088327
6.63083557143313 8.47245726534262 3.06877129903648
8.32485196002765 6.68680428836171 6.54773356151552
5.72435311682750 6.21710913540019 5.83024934794925
6.41527829771088 6.07706832562101 8.25375207752231
8.31180973561749 8.20016334822612 11.6391327658012
6.34678131464016 8.51890039323984 6.90397255875437
9.57531718299526 0.487368850647183 11.3631963293496
0.228405547486567 8.40653830514322 9.83227019051933
7.54847789476017 9.92753263435675 10.0645858345095
7.41152254939006 6.90459301586185 13.8536804389734
5.15948363004181 6.65261138242156 12.4737081260324
7.72198788777018 8.15395893509487 8.69473654862066
5.18158045633216 7.71376244718497 7.49639437998594
9.07513190325881 2.63726365764331 0.539712867485898
6.72663540721155 1.18800770164041 1.86794699653753
4.26072979568412 1.16584704629697 8.85690085480120
2.91777321838517 0.799111126733754 13.6025223826899
3.70247658556391 9.05406148547997 5.97683460607947
2.59767044055716 0.397487351125920 0.266251922622375
6.47727402149683 3.81961142306164 12.0921176245266
5.58678329598275 6.64834645177590 8.50784564807385
==================================================
Total energy (eV)
--------------------------------------------------
-761.493374028443
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.33793551172877 -3.85818621720739 -0.187853398562173
-1.16724283973667 -0.492760203634645 -1.62217208134600
0.409167613346544 0.229976762570617 -1.56691757467449
-0.482518603635032 1.59617021335695 -0.613290118690358
-0.913802038285652 0.235230593236415 -0.564677016344745
-0.636858953734127 1.02726809671727 -0.107529171102719
-0.265189109151794 1.23121638252350 -1.20389334566353
2.05202479051609 1.10983910503417 1.17584326259216
1.70685769399414 0.577356852993351 3.08272812752929
-1.76922228763248 2.11495487668754 -0.811922938613086
-0.957354314316096 2.05820620739833 -2.42961080007560
2.79994308670433 -3.55533539154148 -0.355891175519953
-2.98144344970628 -3.66846820846562 1.56032242133698
-1.07091527024430 1.67222938733693 -0.126106778243636
-0.840913412304400 -0.534239090031597 -0.298315869344682
1.33933790007221 0.622659255875704 -0.856001182121520
0.616349894863338 -9.455093670586305E-002 -0.114126084604647
0.544220359508003 1.40008714413642 -1.72092564342262
-1.42716188946653 0.718217282399053 0.485540100903401
-3.995693213979511E-002 1.02500058204229 -0.800318778984347
1.07624704670299 1.44381939894517 0.140615059255627
0.659795996245254 0.439719578365362 1.84633159449735
1.91320363958131 -2.35101143607476 -0.157553371175233
-1.52593654786752 -2.42267516401038 -0.345592499141611
1.79470729631583 -0.612003847305775 -1.57385076649007
0.839603843797622 -1.17129272535219 -0.274173500471664
1.75337341748082 1.45510112423564 -0.223308969061613
2.12128085175676 -0.714952701053516 -0.390070654591371
1.52394986247874 -1.16649199460502 -2.71930471002030
-0.396518525075346 -1.56198745935176 0.884031182749091
-1.00551834115079 -0.752124321848941 0.708336647878572
-2.11161380634128 0.754553186291697 -2.38420065890280
-0.375264215864217 -0.475216593271585 -0.668982706811329
-0.765523242742414 0.718790593758631 -0.476606466906877
0.363091189380330 0.900330926473627 1.59461442629784
-0.318345297165678 -2.94682922188444 -1.06130518615841
-0.162602173485323 -3.421263050865389E-004 -0.726324318307208
3.27266584306609 -1.41417939252157 2.21031914174885
1.35920866079276 -0.631033719057481 -0.766299178827297
0.727675333882308 6.495798616490503E-002 0.960614392746697
0.535455505740722 -1.01612586599987 0.643324750949303
-1.28790132358538 -0.214499805357154 1.46135317907010
-0.832604867505950 -1.34387602503322 0.280175239078388
-0.556730501628138 -3.03946049177888 -1.36964656203503
-0.461101727085194 0.313751498183122 -1.752026354783400E-002
-1.78483877801214 -0.468703519901341 -0.282111804079476
-6.486366954657763E-002 1.30588661450852 -0.465810773950223
-0.213775704341237 -1.09743769233011 0.505926469080909
-1.30039542123991 0.821694786725938 -0.205568857039184
0.243650584406658 2.93426099968905 -0.254617262312453
-0.271513242456428 -2.01516175967221 -1.64367283293101
-3.892107240473113E-003 0.765674511576782 2.37174274233925
-0.466202519815166 -0.383426203754781 1.38325218325756
-0.885891971648873 0.426614654179586 1.19967917190488
3.44930773208910 1.91464834246505 -0.520023487000372
-1.64641958643445 0.189479432491268 -0.232576916691117
0.205046424511895 0.749779736572534 -0.237673146735699
1.18720301833269 -0.352473423941414 0.688814807901387
0.607954185278016 3.84302913815913 0.451107721828090
-0.337577345075947 -1.24302077300679 0.514080320235313
-0.892525220178665 -0.414218888143793 -0.819545326240498
-0.310707366563459 -0.312855168479297 -0.796020492247210
1.48132061300595 0.220247927573476 -1.24831575454467
-2.57782866439634 -0.539858190479211 -1.26753941262747
1.25334290012834 0.340521397303495 1.20237299387412
0.176357321547202 -0.172095603592572 0.458241391448847
-0.291455526555613 -0.757207235312153 0.469319575132011
0.597565444656293 1.72073445803649 0.259338179644063
-2.19918777776347 -0.839628438896735 -0.891335286142476
0.795696940674680 -0.714983782256882 0.613581287550507
-0.372612611929047 -0.212073417936592 -0.333295505805204
-0.400650573402119 -0.499753105084500 1.05700288515877
0.643407827753856 0.601162700900067 -0.364247658871709
-1.00449374063676 0.620607891662684 -1.13130539080735
0.110845515711669 1.19619093729932 1.86899160685559
1.78302511402497 5.25106684396109 1.50539106810728
0.502492329968019 -1.54700358815384 0.814483701914242
-0.968303291675233 0.609245486985563 -2.70472852212107
0.108753738678773 -0.431556714184067 0.315742200896454
1.41673362252069 0.505442119438507 -0.231553970126252
0.444851496577228 -2.17111106661063 1.62905712251409
-1.21314154834669 1.78117413762827 -0.505742610520340
0.256683975355817 0.479316002949740 0.967558249576632
5.383526799312514E-002 -2.23389477043178 2.950465443999912E-002
-1.22814268686304 -5.786256646699119E-002 1.68124811537230
-1.03194400986480 0.168781210537424 -1.83425175185263
-0.475164801558280 2.448177977508971E-002 -0.210049469611196
1.28051985348028 0.916166086404113 0.559970819592321
-1.26913952279909 4.009451650772523E-002 1.61901643428798
-0.211074099732332 -1.81347624366591 1.25046877237894
-2.27843929962229 -0.957575986929176 0.735136570194216
0.923448920801266 0.292460673121869 0.335250566181875
4.226886979659643E-002 0.520024627263232 -0.364492090811833
2.54375564952095 0.553779650879711 1.10464553721577
0.178714929892242 0.673009624618103 -0.741707742528397
-0.244436592819054 1.44579193670051 0.103990685191340
0.277060611127663 -0.116579961173368 -0.432678060917545
0.621565946527691 2.10591686598026 -0.729269921613984
-0.241447774366561 0.638225692836189 2.58785091040876
-0.884716993772797 -1.17520317374921 -0.515036128256026
-0.294419353421104 -0.918654530129660 9.292072991404700E-002
-5.359891835898638E-002 -0.278595387623800 -0.389263457650776
-2.827802548899295E-002 0.328318801173978 -1.06917334470227
0.165837185626928 0.920997836350424 0.478349808206466
0.786965279648741 5.102705077048361E-002 0.246078043516769
0.553899530455240 -0.854286206456669 0.819717323104091
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-25.9635116604086 -65.4539688170657 -49.6425576633407
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.79439288777693 9.68217724673941 2.30092785613088
**************************************************
Configuration num. 320
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.201356881493640
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90494208519850 0.217918175801730 -0.108151956630182
-2.164975862291917E-012 10.0356406978543 0.182343643583051
-1.031787041691722E-013 1.576037386322499E-013 14.2501949506161
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.75351419486676 1.74542305923982 0.234323999389819
3.48800090757783 1.44984379227135 5.42157946548571
1.64416625127104 4.36461162441341 1.71449829474305
4.18081075146162 3.51755447267588 3.38312148634156
0.687913911854602 1.26500167387532 6.86657762901829
4.07398665330299 1.35376833961890 11.9632151641293
1.53005090906551 3.78087760941919 8.44596068014143
3.74868974154120 3.93111145884998 10.6543200360746
1.50095073223288 7.22867224665255 0.180067687572601
4.27715882605658 5.97756900230596 5.19737611508057
0.897700596516126 9.41804653697017 2.18043998059091
3.27543507688745 8.52784817076831 3.81943777645326
1.68331325035293 5.82853775654543 7.01651913746047
3.51463137788037 6.39745377982382 12.1278229995441
1.16713175276131 8.64976845223586 8.60180385977411
4.00509208381527 9.89748488832539 9.52397587154653
6.42108176928607 1.45614859368944 13.9566890965828
8.19865183728809 1.71378345275158 4.65066666607472
6.25749668934758 4.25249807031091 1.25760011478135
8.92090627069784 3.30663786338261 2.02492736460038
6.08195648167594 1.93704493315613 6.96680881109818
9.31333624721383 1.56624109166526 12.3572687121653
6.18992992747457 4.43718726673764 8.85012563724850
7.80063657748926 4.17413205646539 11.5466992120570
5.83097907013052 6.86265798788852 13.9519016980543
9.11183788015608 5.96074469305558 5.04646941615531
5.60651397159916 8.90641516547669 1.90724629769511
8.31497135270393 8.74945246831545 3.53758987803341
6.82020391852291 6.86631311089696 6.80731230372509
8.64339094171467 6.94406655023864 12.7265530864073
6.86634871266675 9.34470418373524 8.78374437977631
8.98379563780703 9.26741879408378 10.6303073175716
1.39894174268991 0.938908351949864 1.76231508614965
3.97483265603061 1.98122970167225 4.06085390972241
1.83347346513623 3.41406041692006 0.347362400638494
4.37293905862937 4.54576117303751 4.60466127743591
5.52148999014409 3.72952568128778 2.57815037795058
2.95516606809601 4.16297941010543 2.64322974539588
2.03249145939906 1.51063619614858 5.95710963736784
9.41249090418694 1.80101561842362 5.68844395591871
0.465784392350655 9.78791412709784 7.62602996715609
4.58284595724651 2.59686223004527 11.0996497428428
0.835643616857252 2.31672402251690 8.17069241904814
3.54579406496227 4.72338126103856 12.0469218390718
4.83752296119781 4.76435673038597 9.71997036163451
2.34040706751056 3.57430028949619 9.88748654897813
2.77601330031599 1.54708626137668 12.9026950791373
0.575297337595246 1.36543364570914 13.5877395695290
1.50031351322962 5.93940538603351 1.28325088150377
3.81567348528837 7.05045659251700 4.14942153739628
1.62636194601818 8.68040639742936 0.872188628589820
3.69781844893078 9.52716549030103 5.24674610066053
4.19373692836503 9.25039262192533 2.69569704655994
1.67271506128934 8.78509956721482 3.57366351990072
3.23570669695177 6.40571478343200 6.38752887900353
0.760163861593735 5.63720616140566 5.62430454983292
2.58285362689875 4.18489000594565 7.28526048379782
2.94073490712124 7.07267425584679 10.8458244077868
1.41698698458733 7.29180498842671 7.78255503925680
3.98058197856448 0.102129812544669 10.9497748952799
5.30913342677834 8.85287203867691 9.25471502414955
2.57685985977381 9.31199458375321 8.93864157063488
2.81693810615536 6.94491574933418 13.5126532399414
0.175380601031760 6.96020418618462 13.5985139880794
6.15051531454520 0.559966986420214 1.19836449322563
8.35842502459582 2.32365457721076 3.23146638947298
6.28747958776950 3.00685013702008 0.123033502805653
8.32028564659357 4.68135903417826 4.70687391157447
0.384857927025702 3.78634904953302 2.61449921772102
7.81722304618644 4.41443865183548 1.61892144025686
6.85190994566216 2.02352203450099 5.48108379291697
4.58875695973268 1.59886762896603 6.55119727160164
6.60250692532173 0.759566642607535 7.80095824558840
8.97483686635926 3.07408500275967 11.8717255365711
6.07506004470110 3.31377265031352 7.75801569507033
8.54257558114215 5.59038161290235 11.9126775003340
0.559554720091479 5.05509655786186 8.07723597216879
7.32871024265769 4.10173521312411 9.97491732166901
7.79734297562816 1.11965975596074 13.1015869938928
5.07335237731108 0.868870612749518 13.2291958477632
5.40860156211012 5.49052551880203 0.661035394199179
8.79003997207258 7.35695874686731 4.09134083876768
5.51716298419411 8.24884275688117 0.455564132805806
8.26542664071512 10.0845250551948 4.41277159773805
9.22844951344214 9.13656877682582 2.30320999068831
6.71409349539211 8.40651832694470 2.94188740222289
8.32228811242021 6.67696147889207 6.47801372836483
5.66090442369879 6.16356822907789 5.98818661688703
6.46340307345973 6.08778505164063 8.47723930948725
8.43246414914841 8.25698140988020 11.7417035284791
6.24861694832632 8.52132610723483 6.86390796661049
9.80981778000536 0.447456844718304 11.3386354493085
0.164591118919104 8.36404845881334 9.77361298795428
7.67087208687099 10.0001353891409 10.0542956810170
7.45011215986876 6.90320391670288 13.7918147693271
5.15750551530353 6.65004439442615 12.5070661895027
7.76487135151931 8.17619563009572 8.52154788376885
5.76689182295142 9.28332536427970 6.29723172123272
9.10329425481780 2.38751807868630 0.994229981886002
6.73091955821695 0.996563666410931 1.97720775646265
4.40909415700753 1.24850580132556 8.72816956120595
3.11986172342286 0.966225377190014 14.0188456381123
3.28756435430372 8.98303591661384 5.87786698574816
3.25401745071181 0.524671200684169 0.681095032667739
6.49806403054556 4.17580336421698 12.2975246088098
5.88441063101578 6.61473187940364 9.07488695659546
==================================================
Total energy (eV)
--------------------------------------------------
-765.250493065640
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.23373767786352 0.764755377677615 0.980944673052681
0.210183085950111 -1.99976406998542 2.25714657549695
-0.282675027693172 0.682787466792805 -0.723185323302486
-2.850287461584929E-002 0.557638481626295 1.94400525907268
-0.879365840839432 0.957260173919173 1.60565882647733
0.329538327787049 -1.66366422168999 0.973393009095853
0.330854386527742 9.870318671767768E-002 -0.468395446408040
-0.605601860665671 1.29622042654504 -0.349018508309039
1.46245011754732 -3.15437750217764 -0.684149874735359
-1.51543901070562 3.608374432552454E-002 4.89995811811595
0.684438558172724 -0.762307771708605 0.155364528824897
-0.353232517696619 0.485068129432196 0.198121101592151
0.967154234816343 -0.687800844618539 -0.296235872772525
-0.125397360727891 0.583702574771689 -1.34018735154314
1.30293335110942 -1.43833478508835 -2.47337334946164
0.232518609558578 -0.471269518206206 -0.199079978540750
-0.168923575082756 -0.383139416399418 -2.27848883707493
0.432555861319935 -2.17579774408854 2.16549025770707
7.157062471797926E-002 -0.705253424413597 -1.34401942158492
-0.528153836962579 0.589475163336438 2.64714041216926
1.38642571189928 0.883325983506573 -2.88915931526901
-1.46969430959702 -0.158957636149194 1.34379147883717
-0.682494912663952 0.132204252297820 3.71082438495355
-0.229994926747823 0.794191266700154 -0.151142385159804
0.257257845340964 -2.62283698470274 -1.16351411506319
-0.651019735346765 1.03454916749053 1.34676530025339
6.496934204718594E-002 1.25687904817361 7.783628101766908E-002
-1.74572672082308 -0.840371190679555 0.806044866640763
-1.73970163386298 1.69681563588141 2.843740386004157E-002
1.09888010301595 1.80525794387596 -0.398625217558514
-2.36702323314792 0.450656347242215 -0.664609429909849
1.50228896101513 1.30434506196173 2.22881964652912
-0.965076545595991 0.331895609252977 -0.266818520270032
0.372608435526208 1.94545923376249 -3.32601956985405
0.110742106793579 -1.12582458087021 1.33748928810010
-3.652973222308800E-002 -1.94562145442931 7.120821844970550E-002
0.452402728530813 -1.41112603039373 -0.428333763133253
-1.12190667955744 -0.311435465765957 -0.996169741349347
-0.206666117911445 -0.474611312170497 -0.421984671067974
0.893152282776867 0.348626440453455 0.789993487439602
-0.107794713760105 0.849313429250593 -0.732197828515910
0.148342397141017 4.523727954632330E-002 -0.117375642309298
-0.721207242616078 -1.52986878886596 -1.20986958525340
-0.458328011133094 0.103819341248161 0.289691419298649
-6.815843882177826E-002 -0.736444251112520 -0.844027165852708
0.222410815759525 0.104323540819238 0.242523133300743
-0.670875852733607 1.01114785154632 -0.129566045434776
-4.05103140979303 -0.974974814039863 -1.17006449286110
4.596410314116966E-002 -0.117130260677010 0.509254382415548
-0.344132609319239 2.75688701872762 -3.35192138677509
-0.945750643586108 0.147418060717319 0.960022326234742
0.579265418066957 1.77848844803799 -2.66280056259244
0.929234461141950 -0.359213299811418 -1.05748229393771
0.861967725098229 0.299834926763206 -0.673714529621951
-1.01273960188884 -0.493250710200005 -0.189391024308255
0.393950091163676 0.835162025883882 -0.673148903928421
0.511384242134809 0.880601245705115 -0.661457536231454
0.292657504147457 -0.102586902798699 -7.757893413471788E-002
-1.697896303845750E-002 0.876572279693111 -0.374178360132506
-0.476661448965732 -2.964376375628627E-002 0.448018891610714
0.475679279029089 0.653476792663568 -7.021673318686804E-002
2.40549130465669 1.37969699501080 0.749528969466645
-0.628872166020084 0.401885665428697 1.45897400161399
-1.75904021175219 5.755213885579100E-002 -0.742669660881018
2.03506974700628 0.542620992528271 2.65713981769553
-0.192785318680814 1.00256337935702 -2.49586610509348
-0.179274485824736 -6.686124744425311E-002 0.748908086789564
-0.183448793353980 -0.610327410354040 -0.743807056071316
0.979452361346204 0.731036417054582 -0.712790624547327
-8.933812049383033E-002 0.927417457666849 -0.270846309449937
-0.872833806176522 0.105723373837977 0.650474725778860
-1.79096126759915 -0.344391354662094 -0.586167033903578
1.76274726162424 -2.12189456432627 1.21988779438120
-0.177577414784498 -0.116971050061531 -0.441458270717271
0.388162322508612 1.16862526388675 -0.337702427974221
0.283410240238376 -1.06294630962313 -0.978562199389957
-0.428490537340110 -0.853121941949475 1.79284707762373
0.549995262764406 -0.163512359423349 -0.734869615087523
-0.148334110460886 0.153995143631632 0.892240054818159
1.78039255698460 0.753370634711209 -0.498229540379060
1.01856523595671 1.53459975786243 -0.334391619062418
0.723650581861523 -1.01940940378258 0.607519403581647
-0.932716814587673 0.682360507080472 1.31355440922734
-1.02802850119005 0.655615300970008 0.978711072419108
2.69111001892611 1.50912434422306 -2.78481483228792
0.741163785042733 0.617065636192720 2.010301046056779E-002
0.492198730618103 -0.152467972076277 8.771413537910494E-002
1.37710119562020 -9.517278610626374E-002 -0.573108140533528
0.772667894309525 0.699667487468016 -2.00441455993988
-0.126399733488097 -1.59234053442137 0.766129905542010
-6.993365222275066E-002 1.10406372072222 -0.821768550928135
-0.875832426545648 -0.813027359944724 -1.31314108200254
-1.62223072424257 9.732128555514263E-002 1.63510995162141
0.130055807072422 0.154952371591811 -0.283711193026015
-0.554673473471172 0.100260601648722 1.05890107810384
0.122268184502014 0.622889628907175 0.611782367341812
-4.119741937942830E-002 0.198805208494233 5.353199432472595E-002
1.39330569899752 -3.07230326405474 1.27647968196799
0.112271669375816 -0.859570262303448 -1.42084334003785
-1.29521769684495 -0.977651229635038 -1.64769118578247
-0.907321932054083 -1.44151610379501 0.680851114825444
1.57826745795498 -1.54222908327531 1.22049535840408
-1.23516240274518 -1.56137220455255 3.21398915690774
-0.763893936834153 1.51225806982648 -1.18565221883211
0.744552598483385 -0.380749692276542 -0.121236290199235
-0.479971089204791 0.412525499040096 0.137623716957721
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-33.6070909348188 -66.0655399403149 -31.7118169741535
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.03664383417877 -0.931121240713780 9.520514935207243E-002
**************************************************
Configuration num. 321
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.201356881493640
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.93660303809340 0.219833868234656 -0.111642603233851
-2.154390104104968E-012 10.0170399769485 0.226766070737908
-1.032964554133905E-013 1.606389880779147E-013 14.2452557860036
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.81700834165206 1.63520877621518 0.251154148665932
3.52254823508904 1.37603509475462 5.43486911026476
1.71851388033089 4.37739513765893 1.62854968289501
4.18894761248443 3.54012499067807 3.42981474494674
0.718483632752465 1.29194820790715 6.86180421375054
4.06007904682373 1.29507501213611 12.0604539537851
1.50816840737166 3.70462401545241 8.35805463844483
3.70533938040240 3.95664755442450 10.6449714470487
1.59016372940384 7.06368827278184 0.176386956205387
4.28016115226365 6.02228115517146 5.24687214448533
0.896696645168181 9.36769822439001 2.16112833130750
3.23791329776961 8.66156356219811 3.91146951741718
1.72534938241335 5.82553370719854 7.01612959369891
3.55397438787332 6.32209094444273 12.1468372535684
1.11575294610886 8.61284367887693 8.54899418108109
4.02727600165499 9.77317011698606 9.56919855538205
6.50319824450513 1.43075816541186 13.9319741702696
8.25166008156464 1.59533989867590 4.67766686789370
6.28792346684033 4.17047961453973 1.23336009675917
8.95250015481498 3.38264748414228 2.11233089790651
6.16981321856789 1.95260577109995 6.81429660107867
9.30076901865477 1.49884994515481 12.3687153634542
6.29172149654683 4.41841368629190 8.92641858299271
7.77387376985890 4.22407282284465 11.6167325872737
5.85292593693717 6.79919876154278 13.9333392353636
9.05002468113586 6.06106118344840 5.05880107429506
5.67864096554745 9.04883245391370 1.95690010142204
8.36784589556932 8.74831657026327 3.56803671530377
6.80531959728872 6.87406800740874 6.79300456279756
8.74802163364657 6.92836824558284 12.7300769627781
6.83322240657986 9.40191806825121 8.88199721388003
9.04270685230550 9.26498273616477 10.7065557027353
1.34834559199976 0.942982392402271 1.69801614282156
3.85960415236594 1.98407820825637 3.93561860433416
1.84118228031622 3.24084542502279 0.438223832838998
4.31820588474837 4.45219050168859 4.77642047275451
5.54561193797629 3.69258198880325 2.53266373855753
2.96231447022691 4.12851918462503 2.57614268950930
2.01018400335758 1.49635198105475 5.92030793726011
9.42966815701067 1.77515213448283 5.79065173274023
0.553980535965668 9.81646933204291 7.63426324068590
4.45727395858995 2.57187910167965 11.1912560311299
0.682821112909365 2.23326047881183 8.19937523957031
3.29186917932302 4.68323696625337 12.0338247961985
4.83998599423365 4.72733456926019 9.67947867688546
2.27450026904752 3.48653689694149 9.90446317980158
2.81695027576394 1.62514363699829 13.0100658765699
0.492825377223256 1.20724871762777 13.6228047078887
1.54323364295497 5.92050789112487 1.21640454736055
3.90462789213913 7.11074727374320 4.06079077406005
1.59746489924976 8.54964467734082 0.928096515059709
3.60853091379744 9.46417539796809 5.32555264714429
4.32689007454885 9.27511310938632 2.77555297397944
1.78082782849100 8.91672941348044 3.52572568576384
3.25835607425096 6.33462411378578 6.44762888220082
0.698757341297312 5.57151689267573 5.57102413694257
2.62155342245156 4.21369078652035 7.28192954707102
3.13389052211006 7.00378110663232 10.8230425160968
1.35214185562349 7.35817369323037 7.68056901100307
3.87748584298573 10.0507967592571 11.2447440284076
5.35036981169290 8.83641690865021 9.30626340876909
2.56250168056660 9.23442568596272 9.00049238898327
2.91997451185557 6.93698424755376 13.5397965276995
0.203125529574220 7.02745811012596 13.6721296229648
6.18834405842854 0.606926885636201 1.26760729813517
8.40680497452466 2.25199685464879 3.16437601330814
6.30635829922354 2.91769603402698 0.225555695316353
8.34128851168136 4.68687119742346 4.63133095122997
0.473748376085618 3.86346319393190 2.52314692043960
7.85415232842819 4.46491545923372 1.67379491234116
6.90742389167116 2.07284863510917 5.40076935919128
4.54637800632635 1.83506298343117 6.51383752400206
6.59990726898198 0.732011687664186 7.80015188451704
8.94649071778573 3.01660059378675 11.8243458682890
6.13393793994603 3.33467243022994 7.84278400314047
8.70183642498213 5.58998871858803 11.8405351394304
0.608774290424480 5.02632851134162 8.23054540906216
7.37369450034941 3.98178596806203 9.98079365019275
7.87607688983980 1.03052124157112 13.1286413448280
5.15619466087418 0.880881158455133 13.3332811946729
5.52091984286836 5.57146483487849 0.596744063728587
8.90712536718611 7.31106863416252 4.12359394132352
5.46469251055496 8.28435314881717 0.556210850680903
8.40065508378113 10.0307939219486 4.53695674599356
9.32253673264111 9.17522393198613 2.26966801983028
6.80558879810549 8.42085749685495 2.95190734536464
8.31162588826214 6.64535190271342 6.44106518383604
5.76240288440292 6.06388438253537 5.94026172766519
6.44852587292364 6.13069297298607 8.40982682435818
8.50265521536670 8.19229556317868 11.7651405017981
6.24835762846409 8.48948519051310 6.85905565072436
9.84404713640602 0.408569490147728 11.2581338655164
4.424522155766245E-002 8.26153694408074 9.76756952313023
7.69952124095519 10.0407749455302 10.1745237716233
7.50181285586209 6.98364444424758 13.8985080883239
5.11228888576230 6.62130889085424 12.5211212974320
7.89172003137205 8.46382346549327 8.56626914907146
6.54237359090848 8.77602006385209 5.90505385435843
9.13725077024696 2.39641534210269 0.875145145215545
6.74006402880079 0.961864148008989 1.87376378075669
4.10782331660414 0.856999856412633 8.55742129443264
3.54910335594766 0.450695562551959 0.627907838476722
3.75530619672918 8.78678514186102 6.14304275689957
3.68926951460850 1.08389281867635 0.926982922383591
6.79055676111929 3.85209207995560 12.6888601288013
5.66951978141524 6.61417563578085 8.65028799143866
==================================================
Total energy (eV)
--------------------------------------------------
-766.118314435309
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.865781995008832 0.708257480856481 -4.21636700732198
-1.59118365845103 0.120768736748953 -1.51510824694734
-1.03230428575850 -1.49821432479323 -0.168401518263505
-0.346208579122550 1.21363118795640 0.516276841403178
-0.748991316973087 -2.522417530106610E-002 2.01020231989755
-0.319636431411239 -1.61707560128237 0.693571108085211
0.918654688242440 -0.658087551370921 2.55809272673649
-1.59277275784118 -0.695086675889541 -0.772634203644853
0.791643988286142 2.72372053158499 -1.67740772553869
-0.743181495467160 -1.26240167978612 1.03284014255421
2.66292229636607 0.290733733910087 -1.19959911286984
4.83075148311584 -2.60042049017891 -1.78046436696823
-2.27898870226734 -1.46323594779527 -0.209864502439901
-1.42837608158803 0.899427512256624 -1.61234118700051
0.880704713303099 0.387368212312287 1.91779135893967
-3.07381292321470 -2.55495743865632 3.35624831787749
0.834905808721170 -0.827565348277276 -1.30081303521506
2.95468888787272 1.64571880259190 -0.562245358798751
1.06984007199577 3.13211054816837 -0.637293636762490
1.61391436831617 -0.948186239521645 -0.527773601597032
-0.826635386073397 1.29508812005694 3.32922124343917
0.364853376007101 0.636488141678950 -0.204357081367926
-3.04886853285798 1.37779702803406 2.06507614641549
2.82854918226447 -1.62903934130109 -0.760182684909916
1.38785472645251 3.47272523140164 -0.394090494372141
0.967574789157188 -5.65945414367935 1.45283144631571
-0.108324655538080 -2.28989669967350 -0.984056639730576
7.124355230633371E-002 -2.08027453671371 -1.50716621361692
0.252977842030368 -0.388477978240957 0.919801267269770
-0.452022788133244 1.66167260906614 1.88265021112930
0.780170851924595 0.869835146036262 1.55356335170629
-0.162898628570592 0.250072773370259 0.106755455334273
0.304627464957433 -1.07670777014265 0.183201889294800
2.761744946030128E-002 -0.446052616606713 0.647685125764120
0.465361370650095 1.00258089786041 0.486523551990336
-0.206670932579259 2.603508981978346E-002 -0.890911598440550
-1.62974885017529 -1.16080651925808 1.73196604653150
1.55504263062143 -9.970314790661386E-003 0.604807564002532
1.69755632050942 -0.210879099503113 -0.961416210162484
-1.69984404435018 0.645433598745055 -1.63083549168379
-0.776930360076663 -0.161803496638498 -0.652876206151281
0.852711301628625 0.758799860911114 -0.636791201206690
1.01996067788975 1.05119351734380 -0.928330449094984
0.647688468189445 0.337847758578086 0.614023966532925
0.318104476461084 -0.711409976664677 4.582801185555389E-002
0.820460286005126 0.482038479600443 -1.16501394207812
-1.37535988998374 -0.480804951207316 2.10030897438960
-0.515532574359846 2.647814627237058E-002 0.284502317320787
0.295152094034275 -2.77334798434709 2.47730723679316
-0.565666805437943 1.25235592832811 7.085194481605589E-002
-4.111721396475874E-002 -0.119491384892816 0.436146890701256
0.747992305633914 0.190312537006765 3.08937790775426
-1.45343644940147 0.205839959992420 1.21785683123400
-2.64342963867622 0.438093863725116 -0.433239661402536
-0.117737898940914 1.21481553723710 -0.464893229787477
1.60640156345608 1.32424309208008 1.50984299337765
-0.391878729485728 4.902943308325896E-002 -0.599421847625472
-0.202098177084459 0.311925035618268 -0.750963189630632
0.587939150587171 -2.36787716046886 -1.96964738380801
0.583698892999231 0.456359160861740 -0.704903975265010
0.473420985008147 -0.497704019130797 -7.420553937472843E-002
1.22253660234356 7.308030142338598E-002 0.525892162738904
-0.777939377732458 -3.734271902333532E-002 0.853556787763245
-2.33738459437763 -0.778221882606063 -1.74779502720498
-1.82676279689490 -1.80471314043259 -3.49770886908505
-0.442676348825165 -0.744197503706666 1.41105446229755
0.109046749749421 6.130734444957180E-002 -0.464366176215865
0.361799228194917 1.11421367269910 -0.294113061102592
-1.50884078192517 -3.314843631020128E-002 0.260991573667283
-1.80346282428310 0.885170546597259 -0.858349483279701
-1.04713161815733 -0.305087053746252 7.348539204504774E-002
1.34481895230496 -0.533878322313622 0.398627118125692
6.329846180358888E-002 1.86679090348940 -1.94813181038877
-0.374071982432443 -0.305738641989059 4.115870452270399E-002
0.634312013651606 -2.44210886431617 -3.63465897072208
-1.08299051997183 -1.21143593704276 -0.161021086989112
-0.309163348253340 0.793752439678209 -0.263267154841363
1.29478607061910 0.821062593660275 2.23173920935368
-1.57877559692621 9.502883228155841E-002 1.17257359729830
-0.341489010696372 2.898034475851269E-002 -2.48465789087645
0.572428388041177 -4.32896066941764 2.69825773835831
-0.647820490430532 4.41598347441873 -2.49193108014552
0.127347814076391 -1.13206636833725 -7.114251508449664E-002
-1.25943214194838 -1.12587335779752 0.555981681493054
-1.34283018304218 7.018452921349408E-002 0.608429347041825
1.33735848509937 1.11730054338782 0.602179286065775
-0.408909562235938 0.871974456391530 1.28289438312414
-0.579548398256162 0.336269649148808 -1.27914385166024
2.16671969947156 -0.512388462495574 -1.65657399468028
-0.383166109319284 -0.735072727126592 0.376289146688234
0.641593531384990 -0.933064112731849 -2.79200492123539
-0.165677291527682 1.35442355343321 0.855607223051534
0.542641384135896 0.688625305697692 -0.727354261577455
-0.710182620022701 -0.416066390165214 -0.682962662466181
0.584720732648087 -0.564682047307617 -1.57014980206672
2.45700186384510 0.281593752469924 0.661507113264488
-0.151101675357473 -0.776346124656114 -0.579262082795606
-0.553733141650550 5.045557283522156E-002 1.99477166541593
-0.340744375792900 1.18855579868556 1.12378742903191
3.55381139197391 2.53682740429160 4.20697476290895
0.592862098746313 2.48799547072326 -1.07009856893685
-0.330133206948323 -1.31984719350317 -0.502126051375427
-0.487889837172579 1.63373073881961 -1.58648309990265
0.356847769668671 1.37981959119711 0.926498072944473
-4.340980027185616E-002 0.871127042477139 -1.00884082360806
-2.08973367360288 0.760834717274013 1.52251655588009
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-35.9517543392284 -52.2876080721914 -52.4591091027637
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.394360649670654 -10.1115236953354 12.7476196608151
**************************************************
Configuration num. 322
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.201356881493640
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.95725222729308 0.218194635588705 -0.112405610927803
-2.141102808383478E-012 9.98308834143889 0.253113443787779
-1.041769274889608E-013 1.660093891668494E-013 14.2354395521948
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.80303384703558 1.63204675743657 7.567467597329429E-002
3.53598329316351 1.23574246041160 5.31534138895156
1.69651973227740 4.21995210629501 1.63826246145476
4.18847315675214 3.47256244096229 3.54358603938130
0.729596712538122 1.31312658679079 6.85104448350604
4.01686985855137 1.19295291094991 12.0987412503566
1.52869104318081 3.73246912313145 8.38220391606871
3.62721924152943 3.87519764475599 10.5841105617006
1.56778324934345 7.05865998689518 0.190108392318617
4.26942071723081 5.98156520032101 5.31480720814387
0.997104001145584 9.36929237805329 2.18587973985397
3.30586209212716 8.58731204702893 3.84559222726401
1.74373558120232 5.73617852062099 6.95745505287728
3.49840669204108 6.35043110696383 12.1542764443206
1.15656384646835 8.56153723237744 8.54307159883688
3.98101586708881 9.69524188756587 9.66780252902647
6.48861239619174 1.32012573388152 13.9697149309740
8.37937980176177 1.55902669500291 4.68849811720324
6.31345695400104 4.20872595560451 1.25608423548927
8.91544613188819 3.46154319174470 2.11516368939612
6.18662911623699 2.02372161101440 6.83985842527971
9.26991542076297 1.45412348567651 12.4675563084129
6.22991229914536 4.33286904083765 9.01266731348383
7.93222008794631 4.13671684592373 11.6263129142839
5.95463886621914 6.87668776104746 13.9874598901562
9.12451789190008 5.96669532808818 5.11343110435153
5.67197007363573 9.00880544073705 2.08469100127203
8.38959361674982 8.74248473319674 3.51836608880423
6.74467932665091 6.84385621864727 6.77139326491527
8.75146144907322 6.97031064761686 12.7372350811168
6.84542507112300 9.49942617061789 8.96341354113843
9.00725326293537 9.25977518218907 10.7766242161331
1.36552085649630 0.910114382835994 1.61790213946206
3.82835794464275 1.92688405519219 3.90899734711163
2.00770929100898 3.21321737665482 0.483185012440443
4.34408331645523 4.40697228887685 4.91622732639659
5.48251930725077 3.53477115143575 2.52442103791838
2.96762430203709 4.04242198486393 2.63947913557497
2.01414968995538 1.30781635937840 5.86008196655456
9.40941833709662 1.89986151736587 5.82856441315690
0.465891346241462 9.75107400418019 7.56797091216575
4.45207641497951 2.57788900315389 11.2430761930796
0.795493075788115 2.26666829734706 8.14060129285444
3.29560851289109 4.74642544713464 11.9474487032371
4.81949634284929 4.59137228822465 9.69724519077265
2.32781676729788 3.50197222247068 9.78037019116816
2.83921591391251 1.57915050574295 13.1084574813462
0.390900353779977 1.07234698634521 13.6765021574149
1.59518020344707 5.81212515198550 1.26480474884955
3.90060689335431 7.15957433861389 4.15245090663012
1.74546462558714 8.43395887166878 1.05381264094427
3.52609392844006 9.54434579460188 5.42041243445484
4.24687744996262 9.41947589411330 2.90748487839579
1.74297412287881 8.93459849697836 3.61221055232199
3.16410759153936 6.31127871182466 6.39171259129289
0.764030524375211 5.70104120035573 5.69362514619044
2.62256935326630 4.20468152806480 7.28315677179541
3.30150525081896 6.98407585937019 10.7465773756050
1.37042405216908 7.30679646903191 7.47358711344924
3.88536845875693 9.92716592455423 11.2667989138317
5.43253831360877 8.81250354943506 9.35291132296402
2.62785843566965 9.07955491056319 9.04609536291216
2.94445216460406 6.95752433102788 13.5940488363182
0.207807409891264 7.00173204042801 13.6050436458073
6.29552773109200 0.699006477991910 1.34986039841265
8.50412980705472 2.22658772093074 3.16465125215269
6.36366820937893 2.92698424423649 0.240905509047866
8.43418105576404 4.62319832852371 4.57058542233256
0.296675671360087 4.05188673344343 2.50074175040841
7.83137970544062 4.52840675599938 1.64193920085713
6.97499533028440 2.12802099661173 5.39060090791432
4.58785059657908 1.91136392905396 6.30692344706720
6.54885751355649 0.723060795538078 7.66938163040145
8.91881387097160 2.86817074538786 11.8974848027189
6.30955104794247 3.41065426937825 7.67250906413878
8.72379163329571 5.52960813425700 12.0210723034851
0.591771060705901 5.02153822659310 8.23649912013744
7.48877603413289 4.01685371960441 10.0786091976784
7.86124398881031 0.889440321630563 13.1988292409831
5.22147522878630 0.819091594346136 13.1353601448969
5.67017757894370 5.47176659566749 0.603923972933934
8.92347404980312 7.33521207199093 4.08616841078623
5.53925027904224 8.19978866980064 0.677136680474852
8.27670029369493 9.85076993692626 4.75909106261542
9.32985226445736 9.31789518846643 2.27067776096476
6.95098386427706 8.49931362905980 2.89336499717891
8.30662909065573 6.50060122623011 6.52835980732130
5.74601886763796 6.07622315391089 5.88494395172110
6.42011193375538 6.00720562583682 8.33597663813120
8.54658547134720 7.98172007176415 11.6001757638465
6.30207401377886 8.42803592128823 6.75940241749768
9.78142963575773 0.464791529493469 11.2630544536812
3.718893538629838E-003 8.29623424200899 9.69679476430703
7.69350733683705 10.0795769727053 10.1508805497172
7.55936006844870 7.02123221686300 13.8546040877254
5.23017866393082 6.63588170797412 12.6587170998487
7.73216682597939 8.28583299318967 8.76290617848905
6.78883189056242 9.01136754976044 6.26374516194287
9.00026913449612 2.80093437944271 0.854517584406976
6.80911000364270 1.03823945780510 1.93031758482173
4.07487078949767 1.11974584496600 8.82988053542656
3.80033303354850 9.90238608845427 0.980306912363225
3.88762663573645 9.09284560878710 6.24755861680842
3.34813012000079 0.635192952520707 0.893271172438363
6.60827325482118 4.23068690666364 12.2929647092378
6.11236433003080 6.53214493245887 9.02690260238731
==================================================
Total energy (eV)
--------------------------------------------------
-767.261248342442
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.47587230670024 0.514514444138690 1.72259858341933
-1.59385381437132 2.17728057433744 1.78028343665192
-0.486210689133376 2.69675670638874 3.27872233810884
0.103319215504420 2.02742428000496 -0.867427916489295
-0.439077750271970 -1.56799035693037 0.247571114515668
1.28500845207749 0.636145474850732 -2.47784423758002
-0.310225094831281 -0.144186288065961 -0.246834936372959
1.06404191746563 0.630111008323919 2.44423133850755
0.971480852976901 -1.38785597113332 1.11053802413327
-1.64326083248900 -0.946377725473230 0.170890457423652
-0.622251713662960 -1.46098355225329 6.146555135003885E-002
-1.97185816324366 -0.349299046539483 2.69086550357051
-1.76791723961389 -3.037214519431903E-002 2.54806714511077
2.40323753901440 1.49866243247112 -1.05604538352452
-0.503283105023554 -1.53833093702053 -2.20013902101173
0.348321252198010 -0.638799729982215 -0.412426960359514
0.328764554541939 3.20312373983226 -0.510594938489802
-1.69279533045206 0.902985240740007 -0.612306853795404
-0.341233995317235 -1.88267562924936 1.27412516846816
3.925273520416483E-002 -0.646964439909865 1.90981064315760
-0.953008313102861 0.873687199678762 -2.54162991323361
-1.84645893395574 -1.80250305982705 -1.03372837036098
1.67567035343829 -0.183376962630762 -0.323325104674390
-0.283975548722523 1.39841978717588 0.843473500799697
0.829637189492133 -1.29418211113702 1.77375311489763
-0.219747794394146 -1.26722517019406 -4.813142355284356E-002
-2.177791848427357E-002 0.133993530189564 -1.13942706858658
3.08348841595930 -0.749633702249461 1.76885232655303
3.54622703451284 -0.320163233785821 1.08939718658480
0.128110433519267 -2.35558180163576 2.43165483823400
-0.134227779217116 -2.25825018975345 -1.36021314713215
1.01728636241554 -0.350575512759071 -3.56032023088287
1.41111586389664 1.40167987614646 -1.16342147818755
-2.327253924958873E-002 -0.446979496781228 -0.715033542788834
-0.559392767910415 -2.09495548610986 -2.04015354476272
-0.538966318762577 -0.910733651907740 -2.42445087107062
-0.143429664414830 0.259252600512378 0.549016670631689
-0.131621616362449 0.161400188706604 0.460752242933699
0.970837068675108 0.872615706218344 -0.411451067367480
0.982827997856720 0.322610573646279 -4.181434815732060E-003
0.612779493497496 2.366439780452877E-002 0.736526339848447
-0.838050515024576 -1.45896048650424 0.301410059415116
0.372581191067217 0.378602770672576 1.274312196095902E-002
-4.130033619312283E-002 -1.19703988241724 0.315853972063816
-3.546650990764925E-003 -0.333139446213700 -0.179072215592583
-0.353180136224478 -0.609482427047566 0.600552515295864
-0.273928112087126 -0.872470095256820 -0.601424763650373
2.18532445328615 0.811567423824814 1.30763049239135
0.147023641550982 -0.115007695330536 -0.630824843754910
0.712427705608564 -0.875787954959928 -0.349698884601690
-0.903534309680355 0.559745619492040 0.325863896252656
1.60797019715698 -2.04566714438232 -7.774316601103810E-002
3.71714875944252 -0.131058218626117 -1.97876390338111
0.684350008415157 -0.278316369615968 -4.147419651822424E-002
2.15257868648717 1.12376550631561 -0.862330948321079
-1.67495601280460 -0.493185273215177 -2.47628382125756
-0.234779837068895 -8.940191952513712E-003 -0.639770762094378
-0.314006538749898 0.754470566596240 0.110213938729785
-0.305098937569453 2.03785571216162 2.40466773132392
-0.297472121634538 1.27892318080759 2.32560581166817
-2.39119833565004 0.909915240775593 0.522536975978307
-4.340026118313783E-002 0.282625371313572 -0.212003969828065
-0.774980056475149 -0.185959161891110 -0.583845469767669
-0.631276569673602 0.276958852425098 -0.490326787427062
-6.78881305235591 -6.24962920373301 -7.19963551160038
-8.566975440263257E-002 -0.841716897945291 0.564894788356413
0.293124065411105 -2.51476693493552 -1.78420746923426
0.881458723691294 1.36484946185766 -3.292060809441963E-002
2.08837726180622 -0.322586971104990 -0.296008304397099
-1.11928686901577 1.30618309939611 0.443198920106190
-0.216153100301432 -1.01100641528782 0.292550101086396
1.05592545598756 -0.987845564337798 1.29410981415028
0.619179939623741 0.166862391322112 0.123638811462976
-0.135782554618620 1.79092875493291 -0.340184171442879
4.113245526230137E-002 0.414071736769212 1.13641312554509
6.475648779591316E-002 -1.64639944971982 -0.466913390141308
6.904277471543108E-002 0.210462185467512 0.116101329415808
-1.48614822542245 0.576916549436776 -2.76076231487151
-0.780179700009950 0.117054913277303 0.665151906690307
0.799576975132234 -0.324977249726667 0.373749644277676
-0.897845581851580 1.84753973667001 -2.873263078486105E-002
7.745909375856251E-002 0.253181191321883 1.715829103613113E-002
-0.718561537316489 1.07294409397044 1.59860422087314
-0.264419248453841 0.960524257128864 -0.769155203513643
0.748490717550620 0.138805468955177 0.257118397611004
-2.71454531191464 6.293832108284737E-002 -0.409167373991909
-1.27085642646785 0.742036199069841 -4.887989655141538E-002
-0.442212687933744 -0.117749732284037 -1.27638194606855
1.22360799472471 -2.06902689355655 -1.93648101249470
-0.964114214943768 2.21565952897568 -1.22114381526107
-2.77882189210849 -2.99668648922298 1.93881215468549
0.104280129232601 0.312261002367990 0.985303645403463
-4.555347251620973E-002 1.28484174476727 1.21880816196349
1.43560121210263 0.841364743741269 2.37054271823546
0.662952068623653 0.499065402719989 -0.158088094986765
-2.21394476517067 -8.250329524986434E-002 -2.64122455678083
-0.378221423625160 0.429005090544810 -0.706138160118448
2.64949382507675 2.63946399376865 -2.29605991266069
0.461756431550199 -1.08096051083512 -0.829174371554985
6.48881747777345 4.62703790193775 7.36522488230970
0.209527373769331 -0.783780790152554 8.948431470990800E-002
-1.72548668042513 2.42571783905152 -9.549710969404444E-002
-0.456536013029350 -0.102255760320853 -0.893829766010870
1.88763066396418 -2.27042900024307 -0.438394839923557
0.439094837882427 -0.443694594150448 0.303828610882813
-1.40676350927087 2.66476328392907 2.61817097876858
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-26.1501972313892 -45.9773037208744 -26.1299719763790
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
8.20645647856036 -9.40501720034595 26.1230080278052
**************************************************
Configuration num. 323
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.201356881493640
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.96136528326765 0.213773074423097 -0.108653687833536
-2.209960697176757E-012 9.93589572040685 0.255408668563146
-1.029647287740767E-013 1.725759374853430E-013 14.2251475393617
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.82110062045942 1.60116759628061 5.487157760342157E-002
3.50386786471003 1.18910689873005 5.35991910625731
1.75127024968096 4.26458612548921 1.74099260408180
4.19386871821642 3.39478411111621 3.57405082904127
0.708617296381740 1.25056143920116 6.78145359724065
4.03813176899315 1.17868200460915 12.0205301095174
1.46455541043865 3.74212702920558 8.42161718058381
3.69821997229129 3.80430274689087 10.6499983203224
1.58150497505733 7.02810319246756 0.293036411700401
4.17930490956584 5.89576758806748 5.34016278145465
1.02635018877545 9.36079158922071 2.23671371017288
3.34258493008919 8.54177198330360 3.86720256716223
1.59705922078368 5.72253432092797 7.00836546279060
3.65120305296103 6.42852423709900 12.1499711615445
1.09746970728865 8.51449869620086 8.48639057161923
3.93849943861208 9.55119664185306 9.71120200004780
6.41262877108457 1.34430771278811 13.9534922633187
8.35767406912874 1.63988773000669 4.68066812548288
6.25094333894961 4.15468067882637 1.26989771743689
8.98011668163579 3.40458879803489 2.12834419651934
6.15378533988244 2.05678227988379 6.80176780556196
9.17310424993414 1.28265020854250 12.5532573093642
6.17404875626022 4.31652431174537 9.10550976988018
7.93568843970615 4.11581177582930 11.7024850126436
5.96865376857418 6.87864868408984 14.1095101464701
9.16804060647682 6.04321909807448 5.13835432681830
5.57367807375211 8.92663708194845 2.17556621651547
8.42433133007010 8.71449973643617 3.60213381689969
6.72567364133420 6.75343884807184 6.77848847204853
8.77692006973588 6.85894787315427 12.7952006980619
6.86199359107953 9.46787291967338 9.00767986626280
9.11259261818705 9.22721496769010 10.6778627254588
1.53625713144437 0.878056777446321 1.54740255426266
3.76296330444179 1.87156207242074 3.94599269250167
1.98381337979872 3.17846855738938 0.479410063148009
4.16568470398237 4.33175061945261 4.86695759100691
5.49477732000429 3.45442895792674 2.60893334992326
2.93528808082162 4.02195956509073 2.73364489335802
1.99826664710363 1.22947084541845 5.83986529359772
9.53292682008315 2.14891612028955 5.70925839773565
0.461902518248854 9.75183611269730 7.65820903758550
4.40204180352580 2.43129002273063 11.1131015452563
0.963465705214791 2.15913259859752 8.08119051022199
3.35174011363910 4.72209944714692 11.9835624863726
4.63311075559706 4.54194492014205 9.63586110979540
2.34083420555384 3.46182395308531 9.79371179106871
2.79700587660814 1.51927832776499 12.9907446058208
0.391531881686772 1.15696942765884 13.6669344037721
1.66446828405591 5.73824208639642 1.23005630018673
3.89179188860194 7.07005868498729 4.15835713087057
1.75418588615461 8.46377695770157 1.11182055417782
3.64796389558446 9.39265821530256 5.38065819751299
4.35200099528370 9.51836565240643 2.91581127137367
1.76747397400520 8.82943730875317 3.58407641770982
3.12123922825923 6.38901389154603 6.43640261450370
0.833075355642689 5.63019923505982 5.52114993963328
2.44028768399829 4.22078556765599 7.18938086997842
3.38603139963101 6.99465787304617 10.6506420759542
1.19819367433143 7.29373255551916 7.49559209067579
3.84493456416061 9.85764680265834 11.3333612744000
5.39532307454766 8.91737719255176 9.31488063896627
2.52895232393648 8.98084231914061 9.10894358551758
2.82632632374421 6.86583950519678 13.5745949484128
0.129974615047428 7.04940765594879 13.6815557388555
6.20333631491005 0.608477213974197 1.42539824168895
8.43782789713624 2.22783510368399 3.18970536621601
6.35798491689556 2.89272247639599 8.344644982728976E-002
8.52759655397761 4.64526163989682 4.48586692841040
0.352361929078809 4.14222400566764 2.46942702028967
7.82604668510358 4.55598702697840 1.66976401502398
6.96030020345385 2.01235964020077 5.40406799894973
4.70111431930568 1.78729912873244 6.26607248283043
6.59355306796673 0.694369741399670 7.55438106860830
8.84666226728459 2.80944776274453 11.9615962406953
6.31920437211464 3.41518542988307 7.76597117087016
8.80510980744750 5.37249969734043 12.1856096051976
0.516380339171196 4.98875832571310 8.28641507689711
7.47813446207477 4.25289249821330 10.0861062708640
7.78208655915155 0.802606379080184 13.2732774703763
5.25789600429365 0.744810041456791 13.0467513593103
5.63956753497919 5.47489465496201 0.654432128764576
8.87866235840560 7.31270181161253 4.06020780715628
5.48949271536674 8.07033658118039 0.903305015706019
8.22175331430857 9.82572051262922 4.78119598623799
9.39269045450275 9.31788181743911 2.28846441398461
6.94806393782814 8.49939378491286 2.96980052912195
8.20728356598955 6.29025102365219 6.55709979687162
5.71130935294959 6.05903584386217 5.84956679040255
6.37635027640373 5.91478756191789 8.46204139751167
8.59765615542772 7.93048157976779 11.4368963818531
6.29296112676610 8.45830018188747 6.60843064536687
9.68127049234470 0.502763028537192 11.2690716190449
2.996016526064313E-002 8.40515464138294 9.66839823067378
7.74869541074121 10.0757337450953 10.2405282981419
7.60777206084232 6.99357457038485 13.8435313090725
5.15355223329139 6.72677775030306 12.6344529412528
7.64945417834387 8.32402379577357 8.59941670803657
6.99026965332952 9.18510919656247 6.39733927225403
9.13832712139101 2.57363437604920 0.804300267294058
6.88296764882825 0.830466986377641 1.74256852622987
3.84809764992986 1.05653407090890 8.96633765440884
4.07375746963017 9.86016665005087 0.543521978494645
3.92641069723575 8.87361991221982 6.23867864086103
3.64809498304681 0.370259553730973 0.634597365077521
6.80506184453653 3.97415954523968 12.4606439716035
6.23153771559534 6.51777316399078 9.13364433213511
==================================================
Total energy (eV)
--------------------------------------------------
-765.707429647231
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.41185216553738 1.97493031148397 0.467965332153834
0.304701991321056 0.869690496119920 1.14502336258805
-0.101322326311742 -2.04404882527511 -1.54851534245976
-1.59296756034281 1.09607102965101 -1.64607927294298
-0.825423037209835 1.52604704289470 1.05706342399652
-0.100434639165677 -0.779685174603225 0.604696776347403
1.94681268463227 -3.33498700713294 0.168611393136059
-4.11072868850274 0.994769190341657 1.87891566603382
-1.30756104156140 0.324787260221145 -0.823499010677474
-0.947361248241680 -0.143570275396228 1.00122210385761
-0.483236262404096 -0.767181487422369 -0.865937613169286
-0.248219594844120 0.486060639355154 0.970750619834491
0.240911208928174 0.286168705292895 -0.453966179679331
-2.80462671444687 -0.623398727335019 -3.02130146427612
1.25625190486544 0.164235780539209 4.094417286933986E-002
-1.97730948362230 0.562028011219722 0.544552384714288
0.318673822431156 -0.364071894282279 -0.176184110685309
6.070062084792398E-002 -0.262314516363236 1.11545968001828
2.27711674967897 -1.96981847330414 1.27580721725156
-0.404295678042826 1.53127102855638 6.872856489170955E-002
1.92630736725213 9.985752694928374E-002 1.04800706044069
-1.21133834415565 2.88516236595997 -1.61010132208904
1.633439457733334E-002 0.471712922938918 -0.677287575720856
1.45284428736048 -0.692137991244583 -1.68032687005331
4.959520754991238E-002 -1.33928808189030 -2.58495315921758
-1.47432510086671 -4.82515119058244 -2.00979282600566
5.60157652045909 1.25960050199703 0.734555167384353
0.405340596146091 1.75753532715463 -1.38173964334917
0.834913626717978 2.45158791402046 1.17165988605177
0.703663343912117 1.60367462930869 -3.28292867105116
0.202377282203191 1.66392235092399 -1.13737682565577
-1.93955075826650 0.295719639693137 0.491349421011601
1.06098596634862 1.04291337629934 4.692952695581670E-002
0.135058412844783 -0.205042992047445 -0.767247283303065
-0.302033513989191 4.433276782934337E-002 0.399364521698442
0.568425776771641 0.865564829917498 0.369196540104648
0.582117334770447 0.578160290671268 -1.28263326066527
1.71569629498104 -0.302333697725395 0.901516708216572
1.72386296827818 5.751933897052433E-002 -0.912648160234189
-0.307982620218957 -1.59903946251398 -0.417033575841666
-0.801159281910561 -0.305067151424701 -1.16903727987586
0.960409923146326 0.253761220731788 0.102617678793238
-0.223048534607639 1.71608390829756 0.551030259225414
0.899726986214565 0.245359022090392 3.436846151981511E-002
3.97561843560098 0.351094584044054 -1.79545257856738
-0.212401820181244 0.121615143771597 0.455902516608302
-6.572565078068582E-002 -0.584687146545055 0.459013985849768
0.829753831200881 -0.202548782741541 0.901984339426695
0.153389239746921 1.91204557724975 -0.115187940590348
0.362932286736848 0.164708445305156 -1.30906955703262
-0.320912681151290 -1.89882323785628 -1.27102274747765
0.896875064623179 -0.581581212588765 1.49995818526095
-3.04044957186754 -1.69082151493455 2.22671146412557
1.52986110142039 -0.147656439303298 1.40431435135089
0.839552371130011 0.109251947731400 -0.248297378784901
-1.25580320971138 0.804048674502107 0.649738851101738
0.183958956889744 -6.924785290987156E-003 5.274217904568766E-002
0.385937631054889 0.122885967425439 2.17985111961952
-0.187925314632328 -0.468362304798012 0.214609760729948
-0.208475464202769 -1.02220363066447 -0.161784867219599
-1.22709531931333 -0.767971161512214 0.652573505121189
0.681712990026372 9.196901468298900E-002 -0.547830504065662
1.21819458473941 0.209804018588049 -2.00894006046950
2.09479573695819 0.365496838639376 1.18455293978328
-16.8903441809760 -5.28427615785478 -10.6552163098483
0.442289251576174 -2.866591727151253E-002 -1.06919719905039
-0.515982568075880 1.19220690528578 1.45543534616979
0.933522540504340 2.33191919008498 0.763387221866801
-1.86818886454826 -2.06814807304279 0.608147695168575
-1.39519886488853 -1.58126085018523 -0.142924806141714
5.966014870151126E-002 0.617097646108123 -0.271769980812965
-3.30139744705466 -0.764142029441878 0.102056311456607
1.07674166559944 -0.102861829483880 1.68738968912476
0.135038537686660 -0.738708013367132 0.137414411547559
-0.288327655480782 -1.12781115601561 -0.436473490160069
0.381275226702046 0.345776364238575 -0.223139902404061
-1.14125745379886 1.55537246573666 -5.044084085724972E-002
-0.808030107759191 -0.387833598533459 0.416510519867327
-0.198075094227324 -0.314916196184974 0.887348756766670
0.105844486250015 0.289111683838863 -0.102345801219531
-0.830134506398275 0.461894850742280 9.425896368495064E-002
1.31907972618702 -1.39199960518189 1.52079334068150
-0.771661489437125 -1.29413035284897 -2.22001006317199
0.831761598394470 2.13817511995761 0.222530578873590
-0.704052344268204 -0.157644049276444 1.50469018483198
-2.34065425278389 0.164371355121755 -0.686248651434433
1.38093414402364 0.967100284729697 -0.387096202711055
-1.66890565163553 -0.921267745759119 -1.22715655459591
0.830364866057720 -0.822165104259126 -4.05115776996389
-0.536629375759448 -2.45028883575097 3.32079486475865
1.09461968941178 -1.85668400857402 -0.342985464770028
1.65429756499819 -0.411739260808525 0.894694151679771
0.882618603464217 -0.737673416927477 -0.641958929188111
-1.03926663389842 -0.283117842558891 -1.15101127906610
-3.36624942402368 0.582063328494833 1.38453474724465
3.41327877387593 0.920102196406210 2.79448295074670
0.366319324664205 -0.393054307947577 -0.294477489402247
-0.992378569909272 -1.67450089784498 0.357082250950178
-6.595884838278336E-002 0.663119559111014 1.40219677717043
17.6211227915076 5.54643123271011 9.22235397701168
0.513240591135554 -0.654749316065620 -0.283014027434268
0.500646940017099 -0.928515186834364 -0.849803856079052
-0.425730750619287 0.474788238368970 -1.69031520257704
-0.801145309374207 0.697914850905393 1.01391244868747
-2.09359335855260 0.122518598828097 0.930094942862607
-0.834388655265628 2.91584807409249 2.88707700804082
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
3.32207860466226 -41.7560524950025 -35.5751610567900
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.467301222080827 -2.34707319368508 3.62671166799715
**************************************************
Configuration num. 324
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.200153373514966
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.96247046397772 0.201585421801841 -0.108505173478537
-2.227788629018156E-012 9.86243628014271 0.266727135143287
-1.021918825196337E-013 1.687792775297157E-013 14.2159470677571
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.80620699158789 1.61602549003621 0.133232580863375
3.49650922548648 1.20304280802536 5.35485267051880
1.74529181272436 4.17112855893238 1.72324940858147
4.14677180308065 3.35705850535299 3.55413249793454
0.695894503763339 1.27767671666018 6.74866868290486
4.04894879591755 1.06173180507910 12.0641746418474
1.51623353559858 3.60816105728320 8.43895761148073
3.65845967424952 3.83977964252214 10.7083351252635
1.56175256241302 6.97129464305757 0.311575672298182
4.16403385044860 5.88924046762251 5.34200504609675
1.08945438401709 9.17747326941051 2.27445715280173
3.37863489467198 8.49936980096144 3.97109835474319
1.53445750529074 5.72998182341138 6.98748125299818
3.69328777115195 6.44203444537484 12.2355675957616
1.11175039839739 8.47510678622848 8.49828933152405
3.79355933967005 9.46542957997332 9.83092018172970
6.42894703638276 1.22863591038685 14.1070240752969
8.39854389937926 1.60850296586689 4.80159858403956
6.26613177419702 4.09630810756159 1.31050795377996
8.95942255220676 3.41226463893024 2.22733813388644
6.24603048009558 2.03563107876630 6.82557992515393
9.13535041102293 1.24913716074363 12.5075703422840
6.18484420272437 4.28328750750144 9.01187104405777
7.83434169650047 4.03341279504191 11.7598605924424
5.93826425522333 6.76378359855588 14.1274704369681
9.09638134255773 5.92607008023133 5.10007470939711
5.81704596418850 8.95108015606276 2.09492265228867
8.41150284207112 8.65326363184912 3.59318341165933
6.71628569128398 6.73355058227758 6.75958910574981
8.85293094163171 6.81488619516242 12.8446211012377
6.88568797682490 9.42286992142407 8.94162541526508
9.08866285841094 9.10425770111756 10.6657331853375
1.75390115858145 0.836593517493737 1.62601523719722
3.82752926817671 1.78257818679148 3.82221284276572
1.99141803981815 3.18322015975440 0.467716108401086
4.08447742748084 4.28492551525131 4.90247949457070
5.53159772959987 3.54661873828643 2.70371972127174
2.93678926828621 3.98114706179808 2.74010693663900
2.04675335679358 1.17747891970460 5.86070817813698
9.69318368249162 2.18238836902821 5.53321724900916
0.298887078840911 9.66241152729507 7.53685833371916
4.38520804967217 2.30615817220655 10.9790829085799
1.11001377894102 2.17923363106723 8.04101386377520
3.58074511842267 4.77152757050800 12.0657169222046
4.66571274582708 4.54923036641962 9.51086772220539
2.23226557967003 3.60410853844938 9.86592875295142
2.80777366586537 1.48627785512727 13.0247480442354
0.378283348504291 1.18390145192282 13.7719801562698
1.72484670341409 5.72406808281953 1.31645319812330
3.90718797028072 6.98397578453914 4.08934231216471
1.79509176101414 8.31366170961172 1.13380977610697
3.66504927318293 9.34593990566297 5.43088112575291
4.41782643843077 9.20432599523552 2.95868605664818
1.80141156151892 8.68784184823028 3.61957721336974
3.13097551886358 6.37528016478452 6.52082801784122
0.780971019332346 5.60346096951080 5.44245360340319
2.36845589612117 4.14247882971714 7.16813619568055
3.48084019258930 6.91707683465973 10.7400850331000
1.08727182923391 7.27777356732033 7.49435728741991
3.77483192334552 9.65357490067160 11.4475228689172
5.30267869896789 8.90476980151568 9.29239039892978
2.54890229227977 8.81960066773559 9.08356887571763
2.76082498754137 6.91018469787766 13.4800241186257
0.130175673316801 6.99554244352050 13.8181590283484
6.11030792689164 0.600312627348638 1.30624541160218
8.36748857642377 2.18536592342213 3.22515351418485
6.36878730883704 2.90678784884450 6.924121521250495E-002
8.56343835114402 4.61534143172427 4.41274118980412
0.386287323532048 3.95377883391898 2.57918298131061
7.77150618568633 4.31871539980111 1.83611145715899
6.99679876356276 2.04377229298927 5.47496536137830
4.65268966641308 1.74335103214021 6.38588224905527
6.64510975516374 0.726713281609745 7.54617631997249
8.74700888595928 2.69974043823209 11.9495529225746
6.30025503552671 3.28539865311362 7.83840662672194
8.81808518910943 5.22862645472406 12.3210773447854
0.444723183263691 4.90613356946594 8.30859834284805
7.32514244300563 4.30885913513076 10.1654088684825
7.82688423064822 0.811208675107098 13.3566620229011
5.28787112812408 0.649316654591008 13.0611164566422
5.43110906856624 5.36099412200915 0.684118818074747
8.91002955645641 7.23270991730993 4.09914782124218
5.36465741155037 7.91730060229345 0.938252147242729
8.42276261377013 9.89782843259386 4.75930514959856
9.49069753800682 9.25186200444013 2.51364341639096
6.93224629563036 8.40855856129529 3.06275101833007
8.25182610278457 6.28642334946384 6.51745754503603
5.71838081209480 5.89588220804956 5.83728152720274
6.34614775961374 6.01905038242162 8.40250493881616
8.57007815347009 7.81295300144626 11.5577351557283
6.19022253955842 8.23691355036245 6.54002947972893
9.74651247060230 0.486289568605347 11.1832337372566
6.486579234510632E-002 8.26359049337960 9.67900694155176
7.70825954506862 9.91597921414909 10.2814972460071
7.51293260380343 6.97253585117581 13.8479093956265
5.34767575101373 6.80661160805051 12.6652491489982
7.99010161905753 8.51465734047680 8.45317327718296
7.04266098807153 8.86536186052986 6.22141154517167
9.32599479277640 2.32170693425080 1.22172339119600
7.20077099953038 0.973844773967721 1.64998635492420
3.90212463316229 0.931982354686209 8.93094124335934
3.97931513855406 9.67860736851840 0.653373525476772
3.66573340566336 7.26651007664479 7.01863335155052
3.60647817749254 0.226978001973615 0.991099166187358
6.58213925938309 4.04152072979974 12.5546357348831
5.49480912044810 6.54190466281752 8.61029098991876
==================================================
Total energy (eV)
--------------------------------------------------
-766.141651664871
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.136478073645247 -0.119837522690636 -0.415635597431565
3.56284864774766 -2.70841630720047 -0.677231434548070
-0.519468243938873 0.375911877920705 0.608360944521962
-1.110508689357620E-002 0.852877407189638 -0.319199581778767
1.59300692726226 0.194079337192033 0.132059252249012
1.870180770667806E-004 2.17784938665397 0.498893872509342
-0.547673632093657 4.81074501856417 -0.208423976249274
5.925774680466875E-002 0.220535420501671 -0.961320918841549
1.32798715908796 -1.37818016678398 -0.115997368213815
1.58520344251374 -2.16743958066471 -3.56970778472159
1.35369904812974 2.12213455769372 -7.478394175147676E-002
0.700858169283912 2.20443806417719 2.64758048270681
-3.78296962400882 -2.96900312188883 0.912408300512672
1.35531126177050 0.173661768721042 -2.93501192635212
-1.25950868000744 1.49947905093062 -1.35913872580760
2.43120899243516 2.554582959317287E-002 -0.605507929730700
-0.592231346128067 4.07421937072626 -7.91452761024255
-0.569709697367240 2.21998077050650 -3.16914726094256
-0.969062011744720 -1.03403721861449 0.584155377005479
1.52377251440054 -3.24410389170589 2.27978626362493
-4.51887373353949 -5.255814581418683E-002 -0.120983808045674
2.40125426080346 1.43969634060792 0.580295734814792
-0.564731975012814 2.88456278475604 2.59621115017906
-0.160280927858934 0.931284504023017 -0.439848109414324
0.284626382571051 -0.655978820639846 0.174128561451361
0.456915895814659 -2.03862062652512 -1.06572138132520
-5.52589694788874 -3.92956442238303 1.84751950938606
3.00346590337597 0.838185486318512 2.28253155494294
2.14039298854730 -2.19776269396409 0.267691554165445
-3.72587690738088 -1.18931241785542 -1.57172585396727
-1.88819354958833 -0.198571383927275 0.116117229959422
-1.36180099534190 -0.819869846217947 1.18828605394458
-0.613550676654829 -0.466153719517712 -0.398951075813029
-6.166569242798402E-002 0.488691248935211 1.35598610422477
-0.292550369387440 0.241001253830632 -0.194692042114623
6.057132399110567E-002 1.46638725254190 0.489581574937579
-0.133230104601132 -0.134480974856553 -1.01029521856204
0.282749783957749 8.815492627804776E-002 -0.316276788362871
-1.72489644600589 0.865706663347021 0.637089603634878
-0.230139238977488 -0.546201981641245 1.44697565333600
0.587429583450840 -0.204597518973612 0.777039479692026
-0.730792434667381 1.10461144267556 1.27416308274975
-2.18566659391402 -3.67913317687174 -0.397810113855552
8.250155949185874E-002 -1.69546714860365 -0.242861597417684
2.485631168680756E-002 -1.28966223775193 1.02129231373816
1.70167568271617 -0.165779938074835 2.36019798623668
-0.146493554952209 -0.444650890079925 0.801496388031062
-2.05788286688912 -0.753437694256439 -1.84529151076832
-0.283243393961343 0.359300802103540 -0.429443188079651
0.114743670872756 -2.16465036923655 1.45414178843579
-0.744734938125278 4.230907191409768E-002 -0.599027969087660
-4.828191478913436E-002 -9.225478991553739E-002 -1.31485002403865
1.82145905295993 -7.471471913093887E-002 -1.11037630168381
0.996671477451237 -0.399503343442253 1.13063634508591
3.01968400277827 3.79338731946322 2.29059032620759
0.725693266919728 0.769749117497884 2.38228099191146
1.19738432568942 2.16701909184877 -1.11047251531478
-0.206559359069052 0.973880587598052 0.403655112208555
0.990906914581135 -1.77738760079531 -0.870741764369415
-0.646067917863450 -1.25966447284371 -0.487559165197266
1.34605915175880 -0.446907308238682 1.552354785560155E-002
-0.595232210575724 -0.245059103143351 -0.784878400670595
0.384235590896063 4.984162200763836E-002 -0.453447297613134
0.562552135506529 0.388616069680158 0.303249635689604
4.41094917346007 1.74550952094451 2.94480515981935
-0.153857132632585 -0.412853916313791 0.500936980357346
-0.355394230427543 -1.70586958941888 1.72959297991415
-0.358503282595794 -2.173480701205991E-002 4.251644108825923E-002
0.651857364169913 0.112854749507383 -0.325066874208433
-2.40160288451138 2.56863448087316 -2.09687414741256
1.53129851409458 0.632749541672316 -1.77736367640234
-0.151863331416397 0.466090788458395 -6.815180642864288E-003
1.84143292851638 -2.10723157599463 2.37614102361727
-0.526969750358295 0.980271415410888 -0.710341878700798
0.798152459172761 -0.452714364951748 -1.33766694411827
0.197245481036139 1.08467811087589 -3.549147365995617E-003
1.15067549933351 -7.344832359400053E-002 -0.698718972203790
0.285210390679249 -0.771677032371244 0.157712935689686
-1.02163553422900 -1.09934931278918 1.45563436967875
1.17525534419810 0.865710586235977 0.886870888856827
1.52297365598571 -0.158171285110259 0.166977909314406
-0.138281394353750 1.03610987795379 0.216539666676304
1.16063987863886 0.774760131236033 4.546172516441917E-002
-0.728145028383848 -2.97865294818457 -8.485674878388225E-002
-1.16017332498481 9.231014217352121E-002 -1.18848225497209
4.274227472190015E-003 0.458932580086097 -0.557237755237913
-0.756612218101210 1.01201864535480 0.240647672080370
-1.35918455323053 -0.152646223007654 -9.857777351117769E-002
-0.868136568061821 1.36662685915024 -1.35093201019859
0.814550842435370 9.029802495351939E-002 0.849561951775042
3.16231112099257 2.60319084450665 -0.809476330612778
0.643277523055043 -0.175402869802002 2.08614272605925
-9.387974620221577E-002 -0.101195125841977 0.574507722739792
-0.923977856983685 -0.119117125289441 -0.957283393613567
1.41335917907951 -1.659259339127398E-002 0.517361501760359
-2.61734962113613 -0.363417337891273 -0.609964654717805
-1.10119325095571 -0.235737710013274 -0.290084683652265
-2.84576739599441 -1.65176664062169 1.05785864280108
-0.512352101716121 0.916936306559950 -0.284479275547701
-1.92147771658794 -0.384412687182401 1.03283238337178
-0.365263628791077 0.193564391548359 0.214150791132044
-1.13290836365150 1.14351114560796 1.15070488337417
-2.65723473371111 -2.60208442519853 -1.61283740057761
1.04975025594364 -1.00892937387763 -1.63546843776855
0.333824267140448 -2.159802054118395E-002 -0.542046868897277
0.865961870416816 -0.857190217108352 0.975251284669406
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-28.6508752036299 -33.8921530331876 -36.9146118721264
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.79642406021753 -9.47558575613501 11.6292688552184
**************************************************
Configuration num. 325
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.200153373514966
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.94957031302399 0.177136411586018 -9.930613203330620E-002
-2.206061305322783E-012 9.80197872605201 0.272064569200987
-1.025325272015118E-013 1.658244229891838E-013 14.2078546376192
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.73982108863056 1.62131946432064 5.575306492156903E-002
3.60252771900312 1.10941945004389 5.30610384174267
1.72109754239244 4.10580437160449 1.70167736193086
4.12599456163982 3.37488371958973 3.57157253892645
0.728757843656397 1.24597572122339 6.77250764341941
4.09565111714186 1.09848109692709 12.0933682812234
1.58857884806272 3.60139565062001 8.41609870501183
3.68129496141972 3.84513568063135 10.7786886102459
1.65069011051838 6.83310485748593 0.325010649577061
4.21109019533331 5.81545338321107 5.32430049148025
1.26368969704394 9.15083262674163 2.29465242162195
3.52138822356836 8.48177947227639 4.07011826309145
1.41853618614844 5.69528010918264 6.99109201347117
3.79075017221267 6.33509443178114 12.1711770130000
1.01053740415650 8.50975205999831 8.43659061416644
3.75902840255520 9.40236677226744 9.87575033022026
6.44506654122427 1.28088401770155 13.9621991289307
8.40852017178662 1.61040572360889 4.72455500057513
6.18758873046574 4.03663138205724 1.28934304847320
8.94627862554867 3.33476769110203 2.27191676658666
6.23916868451563 1.95308373910983 6.78397083508108
9.19098698726344 1.25199172249972 12.5063377900427
6.21211675769048 4.28782365808253 9.11745881278973
7.80966495872786 4.08818742728502 11.7588300786194
5.93548268640468 6.69908525957567 14.1743372332773
9.05772498807182 5.86173158717764 5.06581576284587
5.82070723768738 8.84072066159045 2.05219362582550
8.44727239176733 8.66412331969546 3.60911897053921
6.78435726693832 6.58951050999651 6.72119496843222
8.75994317761842 6.78154322373440 12.8777829987610
6.71991891250404 9.32730109745640 8.99892539953207
8.97985158536479 8.98882435751693 10.7181823011133
1.78663488911631 0.872047524588729 1.57480196482509
3.96184507872911 1.84483881052032 3.90881209359290
1.95951318321462 3.20171877408409 0.394639773518069
4.11041420174034 4.24492879845570 4.90829084815107
5.46072634324528 3.54256347364762 2.66911586857031
2.87717536005708 3.98575698699857 2.79849789193919
2.09081075262312 1.30995845367380 5.82294881376927
9.71689164478156 2.15291282195933 5.55129990476954
0.168181706971768 9.57788720861861 7.55312181327256
4.28503492292921 2.28452943188531 10.9791487212672
0.955251834810254 2.05025537946717 8.15887407742422
3.77700524580910 4.68091785376937 12.1096820114105
4.68904286062349 4.43203698927713 9.60695037932387
2.16460495436702 3.63617655570002 10.0108130033517
2.84650065453384 1.42945845017507 13.0691471811119
0.325673871386822 1.12267816419048 13.7512684968861
1.65033387100324 5.66098551191415 1.37543146747706
3.87689949021924 6.91749096305604 4.19659033954589
1.91440423104233 8.21891152772063 1.11264754310263
3.79310182590359 9.33059620461892 5.37195131217946
4.46365474214497 8.95147077655751 2.87159008336795
1.95654449512369 8.61795625839657 3.66772687910209
3.29314693052231 6.40671808115602 6.67860310229556
0.724771488779954 5.69201009444043 5.59865189839102
2.43933222413927 4.25786807715138 7.07495672517404
3.32006802980916 6.93835012255823 10.7267098036392
1.06793697277057 7.23480618338120 7.51439219183422
3.78724709272035 9.45164028084685 11.5357035460269
5.14256033426055 8.94798415412968 9.19582823797328
2.53284115502936 8.79447809693976 9.02685879421849
2.84408986433012 6.97088970961054 13.3914636278730
0.146367552327368 6.85370406024056 13.8391249405393
6.27050532286870 0.604039708922671 1.38052271204189
8.38862099904548 2.23613720019155 3.28993067015907
6.40719205923223 2.82590890747983 0.209458963897554
8.45834842072517 4.60007440027818 4.41205440424133
0.429398195283920 3.86031983651877 2.64601421493873
7.68974520504401 4.42366032533260 1.82888136838267
7.12154925208923 2.15470221441069 5.45289363219298
4.60849340149839 1.83298912017160 6.46195773532713
6.90958002803750 0.692749540191832 7.66157421098236
8.62836729860578 2.66640840141107 11.9910819272688
6.43129646007045 3.14438497298495 7.91919615304823
8.68661600205382 5.27385587108205 12.4376276420810
0.487086440279829 4.85982418055317 8.16566538785426
7.36365915238186 4.15023451686760 10.2296374035130
7.92607091044426 0.703485489816727 13.5920674137039
5.29333639716950 0.536307387360570 13.1480802879438
5.40347033147360 5.36934583318694 0.672531016920856
8.86792606528899 7.20130045494877 4.19240389629195
5.38247074436992 7.88521115255721 0.859518624868893
8.39222899382199 9.74233680329066 4.85207181932851
9.48272868086497 9.31807209320218 2.39572813314871
6.91945694350571 8.45833861888909 3.12092582117402
8.28993422258988 6.19456050868322 6.48485031598724
5.76449574174875 5.77184581244277 5.85715538188619
6.35070408570879 6.12305287747877 8.36298571645823
8.59976150888185 7.79192196912915 11.6453886995960
6.21711902891091 8.12369953235026 6.52571479430024
9.69638146965143 0.429762432935130 11.2674938605963
2.344147017092170E-002 8.12866522135515 9.76797518801063
7.55118565758361 9.77153906945796 10.2373544415990
7.52883932614407 7.07207916779679 13.9631432493307
5.31773035367697 6.70844037344351 12.6322919669745
7.41551321462333 8.25449868095907 8.50988404496488
6.90915867656095 8.86061348400083 6.58935250727512
8.87432782398669 2.56132901498162 0.960793916013482
7.33073096060902 1.30206023013388 2.38601916105673
3.57313423620211 1.06124563441916 9.17372353655666
3.96853437720682 9.70411892658239 0.741883769566320
3.66935397844911 6.04882752901068 7.39696264517591
3.61089934441508 0.387184647430965 0.889982627197845
6.48900590927169 3.94775381235072 12.4466411669819
5.44135964977501 6.60380577229508 8.61454925394971
==================================================
Total energy (eV)
--------------------------------------------------
-768.021554717121
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.41902440363186 -0.345392911737555 0.803263241922324
0.194855889089302 1.21916785732713 2.21498876960524
0.239944624795202 0.359405703356480 1.64718922925626
4.756555493640552E-002 1.50244959819484 -1.31882627279693
0.705844174130629 0.353897859115735 -1.35400370873588
-1.07774575899605 -2.82659067853859 -0.563654481531955
-0.891307278989725 1.28225419641867 -0.359485395914605
-1.63115783375609 -1.67695268319316 -2.36213260785432
0.154636296252743 1.58448475264773 -2.89271579849170
0.696421167594975 -0.538896473945421 0.487188729075016
-1.18976883084887 7.671233915917486E-002 -0.637950884249352
-0.118916048393167 -0.714138521969482 -1.42286294876011
-0.341198236744071 -0.621739985769264 2.73438641993498
-1.72962015106761 2.97385059758522 -2.44835943440856
0.733571415209644 -1.66712624754547 2.59413584752260
-1.54221304702560 1.09064617942383 0.432422496452493
1.84832781461128 -1.11924508750878 2.25049981884917
1.99190972423346 -1.36440510557432 3.03046070859854
1.01361267680969 0.958226749603769 1.45865932748935
-1.48591197852719 3.90196790328758 -2.22060431942502
-0.986671224743908 -0.405370136972305 1.80923217365856
-3.02731907697287 0.666006436287528 2.02474141496238
0.181983550546222 -0.508379393059711 -2.18934532594962
-0.151041826889772 -1.55278191510852 2.36711186651233
1.08300577414314 0.753150445449108 -3.47067094410182
1.52351089027782 -0.819091697978115 -0.204227955894819
-1.18641928090130 0.747671139055717 0.578311930904250
2.05727881144026 -1.19647290323800 8.314096417018674E-002
0.244877451604314 1.26842818575736 0.402854054171886
-0.459373338870016 1.83651160940216 2.41600253964400
-2.55549820592807 -6.178739535879123E-002 -0.796482205903239
-6.089253114587340E-002 1.89360605576368 -0.929624759898210
-0.498122983743272 2.316136278180659E-003 -0.359033475580298
-0.315172947750470 -1.62510737264399 0.295143358430935
-0.552500066209782 -0.157340624011876 -0.315602232728884
-2.310921983307608E-002 1.40782695022645 0.845068241972031
-0.142009590969532 -0.213783650345043 -0.721742298945613
0.254781986261732 -0.350691769226011 -0.817119530311883
-6.780829766696250E-002 -0.427785512347010 0.678162295005328
-0.930771996743226 -1.18408231732578 0.383717120645748
0.630370103396680 1.68664855647617 -0.722472228484441
0.378368769784082 0.785003100887108 1.51954029615423
0.675394052077912 1.75814024253801 0.402689665402556
-0.426437183604466 -0.658750420319210 1.10095399181253
0.849936217024128 0.114722379801933 -0.339676398421685
1.41739412125414 0.122577940432716 -0.519049265546938
-0.553892469608645 0.127819132656516 0.428667574538857
0.855301006666776 0.341212775713054 -7.538609797923135E-002
0.318318760204495 -0.175924726187490 -0.188131264148226
0.130307690259653 -1.47412510425042 0.672738798630467
-1.30558454869195 0.672537104964016 0.751784334618601
0.677232071543466 0.154786035475655 1.27711083344102
-0.543835066604857 0.673496540859469 0.633364077810257
-0.645160691973351 0.650078457706559 7.214551806129910E-002
-1.69724758485190 2.18152689009764 -5.97916139436721
-1.02544499437095 -0.318116353860301 -2.70673479251036
0.196334890564202 -0.970798540848725 1.74610216386570
1.16991870598270 -1.09323630454060 1.28804373193440
0.655995960016032 -0.869554139392479 -0.394356134007252
0.413981574524925 1.98702325990412 0.292927827486971
1.65814957274099 -0.699679655807370 -9.046941257118590E-002
-2.22370156302548 -9.512160087232006E-002 -1.20389035745630
-0.770530257235446 -1.55193047076010 0.881576121582159
0.867866482734056 0.100733124231424 -5.346637331985057E-002
1.68915871714127 1.29814590411558 0.284654043850476
-1.89758432250777 -2.19961871710767 -2.52052645451527
-0.965565032325049 0.152763070345386 -0.629071754938816
-3.952951242421969E-002 -1.37823592618063 -0.833853125192922
-1.02588702479063 -1.12740298117619 -0.509682119155376
0.451626210359440 -0.565291577457530 -0.410301645786665
-2.02843411326642 5.995592018128115E-002 0.901157874133315
1.04141503777020 -1.11244397315350 -0.525741806380117
-0.758758281787964 1.87085681489839 -2.51334289237532
-0.156981821033135 1.46618531068183 -0.502804328376008
-0.278812869903327 2.21843441346443 1.02670595959109
-0.112812460941927 -2.11451488481558 -1.53876623855621
0.150907419995640 -0.993044792233728 1.10106564258254
-0.218913295176873 0.776858554551285 -2.24457481094642
0.173569222384150 0.602747132076606 -2.04785229603533
-0.382212247945246 1.77031157448745 -1.72419510880244
0.821021835053224 -2.54803415161640 0.990706378387081
3.715693527725918E-003 2.60134693567593 -1.41479120725044
0.139530188289400 1.06082550249469 0.444074649631108
-0.113666256607120 1.40782829818679 -5.657634590680161E-002
1.04799182829033 -0.913349815546058 1.05028908893568
1.12307259523396 -0.568973320433540 -5.148676349132070E-002
-0.482645474421099 0.541535203054724 1.36573552872980
-1.75619066672637 -0.777732842252284 -0.970387051701695
-2.01815672190951 -1.05837517860749 1.17780237470402
-0.819482795086154 -1.33832967741764 1.26643291934000
1.59856431916405 0.700921802837334 -0.103739543149732
0.256570302903799 -1.42968006937332 -0.797103813846507
0.595343553949234 1.11749153994982 -1.43711599564582
2.36418039422600 -1.495428573286699E-002 2.99865344932716
-0.103550931105566 -0.806877017857425 -9.979513658114078E-002
0.871495899345212 -3.655733605558262E-002 1.19411801393387
1.15124466162226 -1.96530363404073 -0.614940156428686
-1.01355112329194 -1.01461864459351 -0.190822186263489
0.701850509932687 0.164983130571244 0.799690277822742
-0.578915183084316 -0.154224815042408 -0.910333520426645
0.314756454964633 -0.691517401314480 0.199704267709244
-7.861613620512346E-002 -8.997188147975162E-002 -0.295929735366622
2.34068318484547 -2.39500290794373 5.22507258984616
0.247835732831006 2.179815134406963E-002 0.177411860518100
0.496046992491947 0.303993332293255 -0.191186098720167
2.04825026465878 -0.803290339767121 1.880488926950609E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-38.5287072118625 -12.2280167345525 -19.4409806228006
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.93704298389722 -5.45354049167132 9.22963084276885
**************************************************
Configuration num. 326
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.200153373514966
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.91737144936545 0.158646381945088 -6.837243690276573E-002
-2.188385201122495E-012 9.76223237227456 0.272234550834330
-1.032036507848142E-013 1.736521077143102E-013 14.1991063944748
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.76540789753165 1.51956747034540 9.051182392359727E-002
3.64660713225493 1.08613705978523 5.35227235680133
1.71095191067548 4.05953938853612 1.70787556912862
4.18463008624670 3.43929882321539 3.53113542332219
0.804544243175683 1.25187055605605 6.74973417789975
4.04109078950041 1.01423338783011 12.1176029545226
1.61743563067936 3.58794814007292 8.36247102645855
3.64414310063847 3.78745822015740 10.7350599310881
1.67564304061563 6.86296947141682 0.216430992465743
4.22645869566296 5.73573091377183 5.41126626308444
1.31946397315802 9.19037591753352 2.37088314762610
3.60006195684428 8.31973209465751 4.11194247232534
1.31672984177423 5.64896338095029 7.05262950872345
3.73685898834700 6.37717741573701 12.1065485290024
0.929969307991441 8.40974606695439 8.50279940251070
3.69704415406906 9.41364144589653 9.87017611760175
6.50382193354375 1.21231199738250 13.9779404420105
8.35943181441385 1.58908538701187 4.77940841109291
6.20305706548766 3.99081127967389 1.35536064301800
8.81160475028473 3.48714287734586 2.26142699411085
6.12003861295311 1.95790945507005 6.90213758445154
9.04965621806444 1.32806126740887 12.5562366598863
6.21929594806994 4.21627965765648 9.13109240869579
7.79857916864914 4.09989492268003 11.7595676406113
5.88766885091631 6.64794980251509 14.1183804514234
9.09799890874454 5.88455056342714 5.05441366794214
5.78378051460722 8.76483755394806 2.09389090909229
8.49053277559228 8.69530356885757 3.63454224740813
6.78453778014936 6.62340415831399 6.64844239689803
8.66590089989364 6.78262221953374 12.9955958167098
6.68157888799186 9.25460123482790 9.07563251352549
8.98432846777584 8.96717961318234 10.7103048720053
1.77584457983070 0.830955799908383 1.57379358390104
3.91103538036161 1.81884104749348 3.97375934381539
1.85389579411769 3.18908199485817 0.319672918853426
4.09938759908103 4.28043717282700 4.84906215725402
5.46288290093116 3.47094153593061 2.54566011364823
2.95482317115923 3.90605845186513 2.70514509700617
2.16597674093309 1.30170131545090 5.86048096819104
9.66140350605786 2.06852127880346 5.64563881003399
0.202557757199448 9.58435090597122 7.56803694686220
4.23957931967747 2.32590195859054 11.1992949521326
0.905690933492619 2.15141758696096 8.15378725576315
3.88729771872550 4.64383850222171 12.1536302910619
4.71440111389486 4.38869895571515 9.66091925789906
2.17434620982769 3.79838360049737 9.98931530469111
2.85965188260252 1.40717670225627 13.1147656340140
0.346404866958125 1.03151906423772 13.7026640366786
1.58107260308551 5.61571462628251 1.27073420855142
3.88278463636192 6.84173941127439 4.29979412697675
1.78986786718745 8.23089710738908 1.12320618174287
3.99341016884748 9.25274913540597 5.40920451486924
4.43935520408616 8.94964775060040 2.77454054134944
2.07604558684016 8.64517770311963 3.72099923379132
3.34530570344808 6.33698758718768 6.63797503004236
0.787177239792193 5.70450292951105 5.42507518394356
2.53064097351672 4.18310544135178 7.21383982622231
3.26980571818013 6.99413625103580 10.7163739428135
1.04672682401560 7.20857388429330 7.44326546403203
3.78883993861238 9.44656006071544 11.5031890049641
5.11546534279729 8.86313341677930 9.18343120796846
2.42204852817542 8.85468492119540 9.05799945898369
2.89627884644744 6.84250431908753 13.4214143190928
0.185503174408309 6.83000829188187 13.7733249906122
6.23379891006115 0.563486971093868 1.36890435572555
8.31183591274228 2.22089260941773 3.21426893738237
6.24912543426432 2.76940001706978 0.119044589766890
8.38867041708145 4.54257457302741 4.52071693940656
0.447738963681055 3.78427489928371 2.60049610022326
7.62293192015449 4.50038729548999 1.83250083727607
7.03892270506126 2.19575663664744 5.56811288186176
4.57871138731750 1.75329342139095 6.53260273474923
6.92983465190046 0.674468555780443 7.67876323963786
8.52499627860044 2.67003774040299 11.9515217461384
6.28895741902820 3.20695622060483 7.93950111260550
8.71432115763006 5.25585265910403 12.3842800017770
0.440319052201213 4.76508978006729 8.25173864126635
7.35348932101926 4.17091195947964 10.2081364045471
7.99643133175837 0.722599519436900 13.5842131555940
5.38853204548589 0.414916612143967 13.0321670693448
5.48603444236606 5.25721273466701 0.697711729495434
8.88200382849312 7.26800101790460 4.28487565349735
5.36845740126954 7.88219543923400 0.852932556285440
8.35249195601072 9.71378775689827 4.96487410119724
9.62292172007231 9.33542856879563 2.52267081524615
6.95838983553590 8.49407187001709 3.06874179549645
8.28021305144445 6.03561050014482 6.58280873870241
5.72583121409058 5.76835298550680 5.86166740732843
6.33287824473606 5.96966364871701 8.41532588123443
8.50037608512021 7.66470887585298 11.7070545614370
6.20017330099603 8.05753547121798 6.39509291776346
9.60919881311204 0.463883239235519 11.3169436239858
9.87122414646859 8.29810692792065 9.60536296377138
7.61111799327066 9.61088492369914 10.3443708846538
7.47723566337751 6.93007220014107 14.0474205728888
5.34594752517537 6.73364131180895 12.6932099177664
7.27560265573669 8.10817778293360 8.30353845692611
6.92963934929640 8.92397920584174 6.51548478460090
8.85140577574646 2.66060260462688 1.07409094316936
7.11446777776180 0.998019008789577 1.86022787256042
3.63080394310122 1.06501002426254 9.14265274620333
3.66033071351705 0.125743257205243 0.918313661070767
3.69344663163767 6.12126916925482 7.61132679477971
4.05177780937688 0.649025216858890 0.552386176829361
6.59684271608904 3.99107697557475 12.5617369181947
5.80922460537694 6.49833255372857 9.03398221213351
==================================================
Total energy (eV)
--------------------------------------------------
-769.401183959966
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.812324627927273 2.24131306016039 -0.158324954598204
0.802977045811943 -0.885490720412236 0.868669173037919
0.897635526425277 1.29554683648281 -1.59882411424891
-0.512369135322928 -3.59889203645777 -0.379909451551568
-0.586338860580785 0.327174727243841 0.448154332357169
1.08776249666016 -0.831992301506737 0.863749887093452
-1.52756804002399 0.669885807700683 3.50047007952484
-0.229825764762806 0.855265364422814 1.62743113767160
-1.64643008604025 -0.121993077407008 1.88834389916093
6.423054358000374E-002 0.696873662248255 1.263859747233353E-002
-2.468413677934905E-003 -3.07819337985221 -0.337756861207199
0.152389928940776 5.35188517993912 -1.23926831249360
-0.470210352653397 -1.23756477662279 -1.03091721260522
1.26431352683230 -0.655316346015174 -0.911786819741226
2.83774018556043 1.18353191578855 -2.58519775412970
-0.178058490685171 -0.412633130672811 -0.621140291281264
-1.63160613682996 -0.308893324123823 -1.09596253953459
-9.073355822477708E-002 2.64862686934364 -0.172988669618113
1.58238407325353 0.828135064987477 -5.29598881268006
0.892770250542401 -0.403458741521737 2.04408576456977
2.37272012506057 -0.798852276021216 0.118179120371792
2.97643301936905 -0.896011812608974 0.366337290537510
-1.16465429082384 2.57810043846691 -1.05833698777763
-0.469376292222884 1.454117291783130E-002 1.43585662683470
0.767476037160827 -0.202376474375275 2.44102964856996
-1.49133015716996 -3.50763549223220 0.312966054013582
0.208061710318825 -0.655501824087101 -1.69005948617126
1.32929913315912 -0.227523148913956 0.877834969495056
1.48281174753436 -2.24658367773090 2.24273610793205
1.85776442886981 -1.38116631268241 9.101426031498479E-002
7.844141897181146E-002 -0.473508687984448 -2.28797212345714
0.568398629246831 -1.42220981139640 4.78184711444644
0.748723038692588 2.42255461091795 -0.113908434862004
0.920411356644218 2.18149976195038 -1.51281151073642
-0.265403557983853 -1.26612958827849 0.802040369544008
-1.362085272997839E-002 -0.417921665307295 0.858854261925709
-2.65179389671400 -2.11976217909038 4.58309362573984
-0.952264258513211 0.401879589859702 -1.35593339501525
-1.23182224242754 -0.460497643251968 0.904338229397375
-0.533283205194572 -0.457178442279612 -0.272700892109837
1.15052497412829 0.213344821832319 6.579248246791085E-002
0.451023626760191 -0.289189380154681 -0.356566183517080
0.636798535649997 -0.819375132784728 -0.772207248790511
-1.40824207728996 0.964796495453634 -1.45204443192193
0.525776803027281 -0.129890503610615 -0.485194441390617
0.628602908945454 -1.05771214308435 -0.935063233079822
-0.138674940322935 -0.731637057661126 0.152469124144150
0.705763324233758 0.959595916300794 -0.391201455626273
0.839067609778388 0.231956653589189 -0.275504165483237
0.687998131886265 -3.35848052518475 -0.469034469149029
-0.191182407363889 -0.330466502880679 -4.684084642985389E-002
-0.329701749183382 0.129853484509634 -0.154433302145055
-3.57370857594841 -0.444059329630898 4.18104045653658
-1.29368049821057 0.455209107259939 -0.268595715550449
-0.276011062899342 1.471164405888783E-002 3.66314283454281
1.31024842001582 -0.759174483533094 2.33863110210720
0.158817083105028 1.26091208993093 -1.08876666273396
0.869455766101829 -0.650274232628119 0.602518168740363
0.464782476966087 -0.364605696614281 0.681436416315852
-0.331551926943094 0.479231531663128 -0.136609938463741
-8.379268890422774E-003 -5.873863111562212E-002 0.919850841246167
-1.59367179124300 -0.375726140577458 -0.793657877180328
2.714053502945204E-002 -8.108504824894606E-002 -0.110588341527197
-0.244891912976870 0.574732300056732 -0.463038885470838
3.39427718611117 2.38612167181903 2.592153469546898E-002
-0.361102070404518 -1.73645182868975 1.32101519141041
0.191311596486369 0.413558848406906 1.07832525072106
1.16576082291762 1.12284302705178 -1.10552118541536
-2.30399735084926 -0.623592790960688 0.806550875729533
1.15970442554259 0.789666600012062 -5.436166458213566E-002
-0.535687174794548 -0.789234442252360 5.452364275326002E-002
0.142282072763164 -0.477007790874150 0.205179131962928
-1.38256571366371 1.07813800783366 -0.490231781737765
0.217935963753721 1.00547025845765 -0.494172842044935
0.210237699284005 -0.481525459350545 -0.827887270634299
0.144697239983889 -0.272036256338823 -0.290465166838298
0.644249630841503 0.824355044417453 -1.06897020655873
0.921834397675011 0.125817083601109 -0.355034152009087
-2.96037930835204 -0.665828101156532 0.703527022843439
0.193623537826382 2.51689242793216 -0.299698942514586
-0.353372030168287 0.868532300327184 -0.581378121106528
-0.255658329596282 2.00242934085555 -1.47001722775011
0.595492261225556 -0.406139561336298 -0.419293545405525
-0.218151689740702 -0.157235162794422 -1.20263303610436
-2.15565723629053 -1.07011828812522 1.65147428976026
2.70935079279464 -0.709123602172341 1.03203961179829
-0.344436454802420 1.54100062651322 -0.266391007491892
0.877627107951493 -1.13228910105202 -0.183698253380489
0.527575837643987 -1.80959624132888 -0.675195864263911
0.459892045205328 2.81885629252050 -2.13623278485434
2.82800422868922 5.05477090450942 -9.433743881965016E-002
0.267251704485638 -1.69893757306169 -1.02540827512771
-0.989972214174880 -0.682615988676091 1.36067624955305
-2.93270136791004 1.03362607326457 -1.04798871210015
0.420024731810095 -4.303224191447842E-002 0.760159975867852
-2.52134019284045 -4.645520905771925E-002 -3.72748195921018
0.320571730708603 0.283659046528106 1.16091022513810
-2.66946390134861 -2.96376567690210 -0.421103616262063
0.338104200769189 -0.244609750004637 -0.915705220659870
-2.13593050177700 -1.03410174978991 -0.300269839555147
0.194481438038408 3.324596736831011E-002 0.142069727720016
0.442596315846139 0.292414150556416 -0.197049692048534
-0.760681393025442 0.481700022842107 -2.54941875227854
-0.128058745097526 -0.218851258245015 0.193386400376486
-0.447907358231614 0.292441165527234 -0.221822853232901
-0.411311996873212 0.795881989598896 0.189912957853323
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
13.8931094241482 -5.06532447398586 -17.4300610428172
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-12.0995913445845 -12.0363229636380 -6.67362306257104
**************************************************
Configuration num. 327
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.200153373514966
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.88816262893301 0.155285864922160 -3.725467692269796E-002
-2.169671618403834E-012 9.72716016681503 0.250099976463236
-1.032267196547652E-013 1.697628628356918E-013 14.1855134361020
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.75277685729580 1.62475756975714 8.898510068625157E-002
3.67814443905294 1.08352048829808 5.40818558343282
1.73840688282909 4.16811237192444 1.67847291644523
4.07634467107182 3.31846124279410 3.52754017251090
0.811751051832670 1.24100473001805 6.72886031312187
4.07849884357399 0.939681813682494 12.1776692818600
1.57884757503288 3.61007285931500 8.51385698665852
3.63423707148728 3.82507975244913 10.7737759611649
1.60728841358324 6.86893783473698 0.194326169222851
4.18556780861888 5.72134062327505 5.45719808438765
1.34043981523183 9.03701715133772 2.34562925012983
3.60572337819564 8.36267482652016 4.19153433426506
1.41933179065943 5.57187379337817 7.07279966576808
3.80259219468708 6.37029448834298 12.0362727266411
1.02460051747240 8.36605489688007 8.51766708593861
3.70933495312428 9.46846824012836 9.83869905547344
6.43510268161476 1.15534317916952 14.0144550507906
8.34231656701596 1.71590718993314 4.89440038496384
6.15958571136291 3.87436527121992 1.32572707747101
8.74519321786704 3.47003373631078 2.28001156561521
6.20266284433158 1.89500306124598 6.97932487376503
9.10946950334640 1.37338075551975 12.5499049168495
6.19125580101288 4.41573294967156 9.08067478074967
7.70599221678897 4.20209757419733 11.7647412000485
5.86255406190878 6.63285291693647 14.0864175877623
9.05428252182381 5.84373325637937 5.15143102887698
5.80508285569836 8.75078055209500 2.06203532529339
8.57853309933410 8.65620062509175 3.65598587923700
6.81663614976399 6.66134464913064 6.67338556069581
8.63676461260557 6.72583666119094 12.9885200610752
6.67740677147758 9.15671981093793 9.05705929384359
8.99644730333991 8.90296542385204 10.8537702209802
1.76234497313032 0.899082192286800 1.58090970449330
3.89486378221521 1.89862887283141 3.94183979266659
1.63799236524174 3.16637451143868 0.387053792459558
3.95515701142439 4.25976114219274 4.84851170371369
5.45785253248899 3.29976227671474 2.68056465931901
3.03514170652264 3.90219976145629 2.51718318160164
2.16518097691239 1.23314722272923 5.90601731345472
9.66019269720595 2.06403968301264 5.61752801407061
0.370966006012374 9.64519534221142 7.61277144623614
4.33257825189892 2.31457363446740 11.2935235693094
0.908248557136876 2.23526438402932 8.07467622490082
3.86283415658594 4.74888060665366 12.0423731647218
4.70339162644546 4.44733728054479 9.71073930987483
2.28212908463704 3.70147200213697 9.97753677533925
2.85355534134471 1.39529894381412 13.1329444460019
0.404525523356631 1.03277911131059 13.6848829052159
1.66310760574184 5.67268249970309 1.22234422186541
3.82654104675478 6.70767052385118 4.20887792436290
1.85110540238537 8.18936116104766 1.05478004391600
4.14712175133569 9.20085775597896 5.43354084613450
4.43105495484154 8.95864674122314 2.94078332378530
2.02884160532391 8.74711316835703 3.79357866838838
3.24445745075426 6.31274637960676 6.76583858305005
0.885013247756147 5.68043447294495 5.52096167469344
2.51454741538740 4.23648979154462 7.26967039922340
3.33906415946651 7.02478734306372 10.6208555516358
1.06454925153212 7.16640211831313 7.47746057237947
3.69961162541389 9.42998829946658 11.5143882356283
5.09553192912031 8.88167487051750 9.22266721666171
2.46762203904444 8.80332006651265 9.01225018145022
2.83331681869322 6.65888979477666 13.4023936837210
0.218409883060717 6.88983977096520 13.5520508005387
6.27160991880770 0.610290818640664 1.41244425865289
8.24073691851775 2.13687691208648 3.23909739446098
6.14447180226075 2.73391336386906 0.126186828495015
8.39896711014859 4.48028022826950 4.50184658357147
0.409485122809311 3.72835905660374 2.56012553913886
7.59297400408593 4.64966868160903 1.94564392380980
7.02469272908887 2.21476293048746 5.63234840150678
4.64016163416145 1.72953061387379 6.53883663516379
6.78142879907513 0.551454001455225 7.55878983032319
8.52313194541405 2.76995116148615 11.8951862324785
6.14323255035157 3.17361204202586 8.00893168724419
8.79221994558410 5.23124044538021 12.3216215249579
0.523005789391496 4.77490793662965 8.20020766288384
7.47668283813066 4.28168073078576 10.1636683523058
7.90170438980256 0.735461819142066 13.5710516509587
5.43154393444827 0.541085073708504 13.0217312360236
5.54330256294857 5.25748444868048 0.763898449787319
8.85837531140315 7.26244429741355 4.29558453626875
5.35104758010654 7.96428803963030 0.759624351015935
8.37756679843625 9.72532101848252 4.97505182665829
9.66545744635125 9.31906188554636 2.59022113484902
7.00572329929042 8.40528688776794 3.02692877711448
8.24636744024628 6.11357426959245 6.50285618941568
5.73482787296806 5.73590998532426 5.86401936589204
6.27473472058783 5.89558283154596 8.22856694401818
8.47510562950431 7.64257451883036 11.6993278343172
6.29568215388817 8.11956402418698 6.23299232761020
9.66850509260078 0.405614883741044 11.3280053344181
2.992430696798902E-002 8.13228404480385 9.77223238760670
7.47505953756649 9.64914852402921 10.3496980933933
7.46387113475270 6.98783814813621 14.1191026345755
5.31235896004709 6.83884027471468 12.5556706082560
7.51865848281174 7.99588071338275 8.23135350736213
6.92155493738893 8.81102086822905 6.49336768538944
8.78679385086819 2.84629581772900 0.936374861164822
6.54120388891763 1.13913937630606 1.96664838081669
3.66510984535184 1.18367167373197 9.12213294282315
4.01729242918944 0.444121032136875 0.768821797155265
3.82425838102899 5.86531901758040 7.66186065068138
4.03417800854703 1.22585692695497 1.01034199020680
6.58340650638765 4.48446428898069 12.6449010235434
5.66664452603450 6.68403195215812 8.78869414818510
==================================================
Total energy (eV)
--------------------------------------------------
-767.860171047356
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.172290500192307 -1.31649923148315 1.77405268034351
0.765125629498047 -6.075139864376064E-002 -0.594371972066751
-2.67421094482438 -1.72944441040701 9.123837052127516E-002
1.21842178759221 4.89749018339593 -0.335664664065586
-0.186030804904553 3.67855484662339 0.130440968315976
-0.619951279249157 2.51520229879657 0.121755430878319
0.685112928441867 0.275655293098394 -1.54742936168254
2.89979185929021 -2.28596789868571 1.04009955871716
0.174235340133376 -0.329582109804186 -1.37317917377120
-0.325414203546726 -0.121992647350659 -0.913606208820617
1.73974722503807 3.24968267529437 -1.13696687248493
-0.990832809924224 -1.27981782963038 -1.69917093762386
0.518857626388321 1.13475618986165 -0.951399206697741
-2.29584976920847 2.63775064796450 -1.35266361790250
-0.403982914337974 0.810604738566511 -1.36742590094418
-1.71637050918130 -0.697639211688291 0.288653657205932
1.58889673241877 2.38075515236331 -0.129656659795852
-1.13236253982965 -1.35693071305909 -4.73346591807309
1.79597691127082 2.21653023828715 1.66058415849993
-0.242935911065380 -0.172522368244130 1.97817994008668
-1.43345699425386 2.11416895415279 -0.851400765794411
-0.410268756617335 -0.177442199251671 1.01779346910600
0.270644465301200 -2.62021234653188 0.506871493330248
1.16069239077019 -1.18401389794907 0.391081752220032
-7.208299742333142E-003 0.358107125944868 0.363154792251348
2.15871165552623 -2.79145474877422 -3.59140650031042
-1.96082872651752 -0.876015051969646 2.49248008639589
-1.59899082118455 2.28458671963292 1.21161162382011
-2.81344197810181 -1.09291168171727 -0.793459271443833
0.688567836282356 -0.714979417588226 0.285080242940217
0.723230977505942 0.303328052901355 -2.42652139023831
-2.70470557282940 -5.074545059725040E-002 -0.467607810239011
0.249053201799988 -1.35356872261580 0.186173345689816
-1.26555410936056 -6.73977241613026 3.36691145402306
0.681573512319668 1.95234185085438 -0.314077211538020
0.163338490110731 -0.379382751251436 0.208748980614102
0.761494846736900 0.141673765647034 -1.07352931557308
-0.371955412689120 0.442378674718866 -0.792202769360375
1.33466654753838 -0.397950394121545 -0.604148965575060
2.25535904717814 0.382348948396645 1.97047394349163
-0.714420884714329 -3.82072431215353 1.55071291932675
-0.518272292676872 1.04880424607143 -0.626877203674375
0.169255040789909 -1.32966692055611 -0.125136281381433
-0.759112441176660 -0.912993186281952 0.865356535222496
1.46501324835072 0.395341954481329 -1.00747744083315
-1.50054350908968 -0.767188110778472 -7.573393325666222E-002
0.663351329460797 -0.632550941245221 -6.357780912150644E-002
-1.61926616219473 0.546248224809091 -1.68667706004557
-0.397499974078154 -0.289948396445662 0.997077703878687
-0.234578448335158 1.94469501811948 0.497689710784988
-0.431957010202352 0.783049232572866 1.05845217905057
-1.19288015847844 1.89897404258150 1.19810402506246
1.58019330580847 -0.192207804798522 -1.33691017751767
0.854139044882105 -0.724439791419602 0.274724704761556
3.65054617756078 -0.925875996697336 2.19035435794985
-2.01462156956617 -0.835099893943357 -4.503072984742016E-002
0.420606378835259 -1.06820150159494 0.859681994559736
1.10357738354250 -1.30844137853398 1.67269230395138
2.900417375805206E-002 -0.447916765761305 0.711715488926532
-0.119063931861706 -0.142845683289614 -1.45333825397187
1.33399461665500 -1.03048624815892 -7.989391620963175E-002
0.801198019768085 0.885777621552496 0.286346316752356
1.34605415574592 0.238578611920246 -1.54650529833245
0.343258661030987 0.519161281296459 1.07170457060112
-4.74362870540545 -9.79288795693018 -10.6336661959954
0.259952284984680 0.468748203242033 0.377696068992043
0.327735078415550 0.338024660958807 0.506938399619067
1.54797970154835 1.96111841212490 0.375758018230345
0.689001790590725 0.858670938100004 -8.947136908243799E-003
-0.768116067713338 -2.44727344287595 -1.02881864057863
-0.738022296633178 0.137414187809207 0.584815661896034
-3.108076147410225E-002 -0.375608103418904 -2.318122520949194E-003
0.839939595239338 -1.50683303746002 1.85368025860408
0.237330426079149 -1.36902016605627 0.808379611670541
1.07675240182145 0.740137568359805 0.540413810676688
0.144749641046120 0.947707631160681 0.664527229239573
-2.62081517440742 1.13853552378291 1.47378122829996
-2.22562780500285 0.728096049860036 -2.14649514531159
0.749884207634444 0.251504559869624 -1.26187043202902
-1.93817328560411 -0.754967513502297 -1.52240512629765
-1.21332439863087 1.30992024809268 -1.62830505036266
0.975341749400854 -1.68994867612942 0.290697390452461
0.138634071833488 -0.254431324705985 -2.791799705692653E-003
-0.218735574473728 0.339160483479871 -1.11923412512631
-2.32838128264193 -1.45953455361136 0.552391167085693
1.90150568815798 -0.103369738926363 -9.866026031348346E-003
0.825190020955126 0.431740912229735 2.30028742418615
0.370154815685098 0.196448869124919 0.238188431646090
-1.84406073915766 3.41212508854400 2.53666274982504
-0.790810911583191 1.17609242581745 -0.541851045630812
0.456323443885549 -0.602020795728574 0.472221519093381
3.163271835852256E-002 1.28238741191796 1.26903002403465
0.113770192804875 -0.157421185543703 -0.743894540611070
1.60239228265185 -1.01548017081872 0.355776868066958
1.08666812366554 -0.872541902493030 -1.10772274351176
0.540737115482709 -0.584337159332219 1.12098337798344
-0.929072869772422 0.915413772783074 1.55823860315339
0.225120851457095 0.955728600026602 -0.280809170588224
-6.643579377622048E-002 -0.392126589961816 -0.130487595384491
5.20140098013438 9.73023192067740 11.0732239236977
0.106158511959133 -0.612104276882803 0.360940739793229
-0.110954165599371 2.19870280431615 0.741102381119555
-2.61514511693780 1.52556779732207 -3.03700851518792
5.399916995597411E-002 -2.05607305417309 -0.459056545766753
-0.670484654478394 -0.523291754261396 -0.338178993298515
1.61202357780659 -2.35731250323859 -1.27558561663917
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
7.76211939715572 3.34644175898974 -26.5350089632257
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
12.8918052038595 0.340827718124948 6.89042688143518
**************************************************
Configuration num. 328
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.200153373514966
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.86799831138601 0.157333146809570 -2.841871824395706E-002
-2.197126953569308E-012 9.69858949546665 0.239216606138376
-1.025182707782872E-013 1.686353671399324E-013 14.1653241917081
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.78276116086926 1.60422088315678 0.202988314979998
3.77488188574512 0.996781563344371 5.44753457668824
1.65990088856986 4.16563819872638 1.69949124283371
4.09626146666397 3.29183230495474 3.60931338112570
0.896839368501325 1.38151312325455 6.81345570516008
3.95559324582025 1.02967050599232 12.1534106015803
1.57131809268533 3.63181992731153 8.59043473091110
3.72401596185149 3.74357958274957 10.8034979637354
1.56575631554028 6.90306973896015 0.174932347628901
4.23030051295969 5.81279670912115 5.33696857408259
1.29245146506916 9.07069518571447 2.32494225869686
3.61815442375660 8.38748863628467 4.20550917510896
1.47234652061951 5.53192933656882 7.04709565101123
3.84048592189842 6.42161163588635 12.0476688052602
1.09851828674017 8.39833031598422 8.42173684907871
3.72041782370992 9.50645193192231 9.78343877378554
6.42565395717787 1.24140738317231 14.0519824827013
8.40101377827224 1.81439283224198 4.77187606558303
6.18791310009744 3.97673592992448 1.32860992121860
8.68388231885598 3.49685642610073 2.25541356565778
6.22875058694326 1.97663805701496 7.00876255319989
9.06825335711682 1.32697997861797 12.5765298042249
6.17424617888574 4.40046014165673 9.03456070917680
7.77313993105673 4.14009786517842 11.7267961442767
5.86050278648963 6.73463831675556 14.0658625676201
9.11156010686658 5.79321535057961 5.02791511070345
5.81526435385275 8.70884784129295 2.08528161185000
8.54765007156544 8.67642679983577 3.76035188262157
6.73881574071601 6.59394631294669 6.72647134466908
8.68052035315275 6.70507825882373 12.8972354198653
6.66891808594281 9.09920228383958 8.97881563104152
8.88543083685028 8.94800805188997 10.7618883664042
1.89109548140491 0.870473449296760 1.66981288204532
3.87023917745424 1.68974189220478 3.91294853649463
1.60188230219318 3.22444508586991 0.377923429828282
3.82966767944099 4.21684088433295 4.97032840288761
5.56128847824337 3.17061952038768 2.70480574963659
3.07518665322197 4.00063760820854 2.46077119857233
2.22824029891570 1.17007339817378 5.91425501504315
9.64926641121781 2.12340023732831 5.69275562777675
0.354005326970611 9.49701347336480 7.51000466393142
4.35741302766942 2.39534002232151 11.3961387136397
0.890551930786706 2.00399987103449 8.31683642304856
3.65681355419053 4.69242912820126 12.1897212999950
4.71165929547377 4.48875017760391 9.70631487746607
2.22160531018466 3.55555693876831 10.1413073859465
2.88713801412884 1.26556968947305 13.2688194299726
0.351050601657495 1.11086727181497 13.6824368811029
1.62841454863162 5.73296445767129 1.33010294296668
3.95468362324734 6.77841490746424 4.10935270437898
1.82704260781073 8.24993554383094 1.03773034305646
4.04026520327297 9.14477223370841 5.51437531675725
4.53751108074605 8.83037264782374 2.91314121867725
2.04850242550281 8.63859485636081 3.74036569482762
3.41822919057484 6.35823936290212 6.68941205335776
0.815520691868574 5.50663064763161 5.45292512356204
2.47829572700625 4.12784495641091 7.36760377867233
3.49366410285197 6.95215239783458 10.6365450570876
1.14488711303905 7.00905053192671 7.66704259846333
3.59934965699386 9.44710045494635 11.4160388588365
5.12278881647772 8.70148732749479 9.24582481948332
2.56196621094709 8.70767426936360 9.00135807924313
2.86349131264258 6.60722648047157 13.3518817486108
0.189789403432043 6.88290720036947 13.6292260826932
6.39443028624564 0.626959341071451 1.52828228744560
8.17693246916030 2.20154568001365 3.25165640103709
6.08132047379492 2.75991869314259 0.182148759316218
8.36061967144234 4.53048489773350 4.44742571391245
0.340498969047039 3.76319344985146 2.55985619845556
7.57786360315076 4.53453287368331 1.71799815529565
7.13976398878484 2.15084297720440 5.70318092397881
4.69165232229649 1.67110244521873 6.52416344635353
6.65941123900691 0.520615255979439 7.59730042695518
8.42017978742298 2.63709665117470 11.8704566697731
6.17082518690016 3.17374690697905 8.03760621251942
8.81782051751505 5.21796332170341 12.3435839343525
0.428034976250810 4.82947331715632 8.22844019081199
7.47266071507018 4.43450122815674 9.97136345510784
7.87842042145024 0.728622180032069 13.5754869138200
5.32698118361136 0.582597014023203 13.0017062464394
5.46627072552289 5.35049629315005 0.617191017787268
8.88827533417371 7.13841353474182 4.21215680849635
5.28228309589034 7.91976648666568 0.791687885646352
8.27874010904730 9.79235349130761 4.95430450373558
9.54887557058307 9.13976369918225 2.56330223448085
7.19484061098495 8.37947809341855 2.92981719400021
8.29282960694245 6.10631066549243 6.59637725007112
5.79984404668871 5.78700766959813 5.70749904531038
6.21229471277988 5.99387621384576 8.26047884473204
8.38319868754397 7.82809680446420 11.7245180579989
6.25299928080666 8.04169412762941 6.21593212061949
9.65936503517079 0.367118557358525 11.4196198045036
0.165700747413265 8.20931841947301 9.73438515288538
7.48190593766777 9.56234731703312 10.2847466012493
7.43288607498214 6.89336362330610 13.9144559747220
5.38127346287615 6.87145591945795 12.4987560980738
7.29811252505691 8.02291180912323 8.26332369296885
6.91684674873384 8.88865632551917 6.27967719333507
8.85335374214916 2.53767571922876 0.988383693338796
6.68470610447226 1.21965468453145 2.26493539852038
3.64657901784603 1.20362449525791 9.23911554696983
4.09156557016870 0.572914677364864 1.27894508618065
3.68451981312627 6.94066343613975 7.91920131471856
4.14775426319022 1.12696120289108 0.736284657733967
6.38420276670479 4.05449115406337 12.3519990210613
5.67827654301758 6.78621013020518 8.57915296386280
==================================================
Total energy (eV)
--------------------------------------------------
-768.334350207744
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.61789694233943 0.449310052311929 -0.129410722440106
-2.21934053913224 2.33758675922988 -0.938936853647456
9.904559386495676E-002 0.612765999377826 7.697544939565358E-003
-0.383533680276350 0.801210748284072 -2.29064723614215
-1.94028309368258 -2.70315907761578 -0.760055370212503
2.09853629088883 -1.53398695148910 9.954281506057024E-002
-2.80014050006769 -1.22236279383333 1.40397478156083
-0.937098434775541 3.09146377163400 1.89868390493099
4.20909981457843 -1.60334964760866 0.770397340724205
0.862825768968825 -2.35824880161780 1.28620238172310
0.812880588930528 0.581110325142567 0.358744452274497
-1.15405521555740 -1.57862910431794 -3.76359403972428
-1.42915131806553 9.637352476142615E-003 -0.516326271593684
-0.861126613905610 -1.93766767598112 0.270866154444020
-1.14595352534507 -0.441394969365164 0.674449923326021
0.210238280119638 -2.88905463475946 0.307673306772153
-0.439692005603273 -1.21491438796670 -1.32285514203163
-0.724749583850980 -1.24615468345718 1.23106578139267
-4.70610438173808 0.183093747025287 -0.844016272706160
1.42129448953457 -2.53601719820317 1.08968301308423
-0.186325772678394 -1.84354497798860 -1.91203655440594
-0.523567508332356 -0.591490558071160 0.459175298560513
-0.418132499894034 0.779312476995429 1.39563352693211
-1.17852601253968 -0.907079527749706 -2.05776492147198
-0.219577847584858 -1.06993795406639 -2.23434146237747
-1.90308403890839 -1.64750911629468 1.85757024796820
3.61165701621235 -0.291793009149981 0.751443515839268
-0.208519837995284 -1.35968769870775 0.468334484223775
3.07266744369107 -1.25087206114635 -2.43742708067868
-1.05097018452895 2.43933888904941 -0.412787504901197
-0.555568973597963 0.623916007443044 -0.251752489266972
3.46948645748071 5.455333093356454E-002 -0.861665472521050
-0.853103064488730 0.138602008787827 -4.199312839134393E-002
9.869710936988906E-002 0.391355212346304 1.54184704995825
0.818383471401836 -0.761012899874331 -0.402200629388695
1.04738751591424 0.567385998447570 -0.874905964531415
-1.07975838490113 1.85279586024984 -0.253661031203942
1.01140691144563 -1.45698656326617 1.54783555110627
0.122709893875648 0.375555464518721 0.603429743433679
2.34118309706993 0.114718120460414 1.30217005164728
0.764797246346942 1.98125478281460 -1.26475260848380
0.280730641011206 -1.02681516157987 -0.784320251337622
1.58893858747087 3.00336525935611 -4.522322311418263E-002
0.731362216932506 -0.237345531493534 -2.38042403046254
0.365737508913119 -0.732777077098984 -3.033126192382130E-002
5.837058592088994E-002 -0.218904511290332 -1.45458547727954
-1.04796028228572 0.250941100913647 0.511689754190757
2.12199777912648 0.929613746086236 1.04447245543793
-0.587076441009363 0.182857601075716 -0.402315935241792
-0.772443176310858 0.788866852725264 9.513937904719512E-002
-0.479614386234061 -5.363775334129616E-003 -0.134565857843929
0.281664890506196 -0.846535920809666 0.788786980623759
-2.20003701010232 0.909038325867295 2.43087663802409
0.496109771412424 0.109421105180552 6.352203937009161E-002
-0.526836447843346 1.51773462921682 3.47333693791524
2.08413094809409 -0.172652234392502 2.31934606337418
1.33120226822194 0.551883584362563 -1.13239898436023
-0.207926357116880 1.836313541836791E-002 -1.15381287116981
0.901836339874036 2.263367483151520E-002 -1.01268595609317
0.195249017428145 1.61250330922511 0.573787594234306
-0.610734531946401 0.397064115817313 0.385613053451515
0.626532344136272 0.894231282947691 -0.920692055666427
-1.64477466043432 1.84517170533950 1.34570756563633
-1.27617913768961 0.464573734173031 -0.637338756068907
-0.713903309154540 -0.511882706785219 -1.82950054893411
0.145402099158158 0.676961522253238 -1.66954030553127
0.376694897449980 1.81710915977818 0.487039661455387
0.522036639076050 -0.485589114941814 -1.14000046556546
0.754341299913376 0.620188926663290 0.390465181899042
1.92890782573885 1.20024943816373 0.434510495563977
-1.44884633677859 0.865559121081476 0.596782361214552
0.961200657712319 0.907334702429389 0.929870916497124
0.643520965944854 1.47512652645260 0.172693852329278
0.246977832692266 0.955277553995399 -0.126607729492484
0.535061332680102 0.538142454304164 -0.173731108879987
-0.461261621700920 -1.35030193457247 -0.894998009835915
0.713944306216836 -1.86408325080744 0.878813113173742
0.472041449583205 -0.385552940840076 2.51980901620444
-0.755640802591195 0.208963830240492 -0.587081913055629
0.809834870041772 0.636262713275193 0.619167990898991
0.152979821098229 -2.50410426587906 1.32127313305081
0.382704316429670 2.64520482864698 -0.568578148190972
0.652961546309415 1.54851476206897 0.938439150351600
0.507866639254190 -0.279201339798373 -0.882275126452970
1.37962664346517 0.512489265777862 -3.894816733768893E-002
-2.79271090843180 -0.500081245755876 -1.17915715976980
-0.889586522376803 0.697821464428529 -0.531612314805642
-0.685337621838096 -1.43214238405953 -0.241450795885871
-0.497238067586487 0.625307568946902 -3.933769786068955E-002
-0.186220179692146 -3.06164548569744 1.73406909262900
2.24866823796586 3.26148059128631 0.596993869340482
-0.478278941883143 0.226929858720210 -0.462797246153023
-2.21661290326583 0.546282683173707 1.43715605110440
-0.662445996413624 0.811688345836279 -0.893762696041659
1.99549324502234 -0.161677559799068 0.520062466081272
-0.573767677623824 -0.494132574211735 0.999613992943501
0.714665267606491 -0.683223362397669 0.406368390665970
-1.82783496952899 -2.38428951852649 -0.143705284030491
-0.378214002992574 1.07311430662753 1.00394654235214
0.262227154381571 0.198806729879847 0.250797198337482
0.335210811243679 0.771891430852756 -0.616318082008305
-0.114622536494962 1.11051340350288 -0.690397243364833
-1.04287287761630 -1.84846266621495 -3.99011476650646
5.324344552216265E-002 -0.792543559667788 0.993365950958402
0.932274648436141 0.455474710428470 -0.403322591035971
-0.226063014323763 -0.846399675137791 1.15430975953315
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-1.82886614002751 -8.92197061206863 -47.3835601859694
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.17521389713811 -7.07201926828170 1.50951715301682
**************************************************
Configuration num. 329
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.198777386302072
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.84416575981944 0.157631498527339 -2.107687599436076E-002
-2.190530916733401E-012 9.67237080735694 0.238559324577949
-1.023474895029447E-013 1.704108241902390E-013 14.1250456727045
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.68341409598022 1.57117165639623 0.250665961715635
3.68062919335031 1.07663301961776 5.40543791226058
1.69716677687083 4.15919506188229 1.64521084480718
4.15367261069761 3.36746216069530 3.57957299661129
0.844296541789732 1.36745169343565 6.86703255158932
4.02706913445491 1.00865749533334 12.2345182984697
1.51050066667966 3.52985080792980 8.75686846494300
3.69479008186742 3.87511019514164 10.9692080074020
1.59770398985200 6.97609262828538 14.2915966496042
4.33963960224971 5.74539844719503 5.30994755584421
1.35492424279180 9.00199913650211 2.36574043987842
3.56155584610738 8.24606994060623 4.06640932840506
1.44491820049797 5.41478312925466 7.00460688324300
3.80717682205935 6.36386420126104 12.1245077499073
1.07014553854215 8.32702016918244 8.48711003373314
3.81530818530832 9.32098311130810 9.82344178588035
6.32752717515866 1.25438085537109 13.9844954684944
8.41342483328134 1.78290899467518 4.90136223304289
6.05994414837769 4.00545848364639 1.31471852247418
8.71211387354866 3.42361012774273 2.24039244111108
6.25272685007521 1.91856741564258 6.98722113073374
8.92008346642134 1.31723380390230 12.6088090674973
6.13948212102748 4.41482814855862 9.11032074260296
7.76756021881808 4.06451373906047 11.5214270182434
5.90471103167814 6.63338861589143 14.0238009405944
9.02254098890570 5.75122564019966 5.04537546674267
5.88198831196343 8.63299387249571 2.16739121868521
8.51716553211775 8.58189102735615 3.69740475780634
6.85811590643956 6.49241390053554 6.66925010581625
8.72209365397071 6.70365210624582 12.8298140868089
6.64830831516460 9.01112420700020 8.95408542812140
8.85337740065692 8.95984539357442 10.7632462542669
1.92575455504263 0.921276786564133 1.75785146720397
3.87276075488225 1.77589900943830 3.99159437583729
1.68068077399826 3.10137643345796 0.433286938740000
3.90286707164311 4.22417197876317 4.90061190496674
5.51779513283141 3.24675988216154 2.67611311491816
3.08334111092587 3.92079359191367 2.41990835854190
2.22434215153820 1.34130907043187 5.95108870126147
9.71084382203282 2.17626572711515 5.78581605889248
0.507196662363742 9.47182501742651 7.54066797629868
4.30798526207716 2.39940157540328 11.3503339150329
0.882350802896588 2.12051579620534 8.36300131498009
3.55486825047409 4.74238442980281 12.2610742078408
4.70276090531823 4.37163535238589 9.79871659889933
2.29377181543183 3.54115563726168 10.1628806940378
2.79986629690192 1.21778937960736 13.3007840617289
0.406854040074566 1.22637204990130 13.4608709880294
1.60209202299628 5.77094585556487 1.32324340623795
4.13887518590887 6.73216529361613 4.08410486769192
1.80205649583092 8.25589149363621 1.01620180164669
3.82182204770617 9.00363394137547 5.54684679541224
4.53408688329622 8.97901286615579 2.95257715531852
1.99975778047398 8.44954840260911 3.73872349968832
3.31070678723933 6.22077072510404 6.52887496677894
0.892598388879390 5.50078841356499 5.51520692809700
2.48427436925025 4.12682160852680 7.44307268851002
3.58671264094221 6.78168784658230 10.6648347810637
1.38030315740593 6.99580105360163 7.68547943759763
3.44972393835646 9.67783102597697 11.3425301664234
5.15267720362150 8.58947394564774 9.24767824249409
2.66635200174098 8.77537279128848 8.81544583449683
2.84618675298956 6.72497390689336 13.3415288418989
0.167362822589872 7.03279472496130 13.5995224657169
6.44497191223365 0.588966646851852 1.38319217335968
8.24663184817216 2.18717052781020 3.32597149415283
6.03596876688594 2.87673408910857 14.1630602312682
8.45758391554340 4.45062401116849 4.28999417461594
0.454100079429180 3.81709657135559 2.61525989835084
7.65037012228680 4.54692099861058 1.55094545666206
7.10216663565429 2.24509667771854 5.65346554287388
4.78640174578770 1.60286716066383 6.53520486218242
6.79647319803721 0.490316785333797 7.63577975626085
8.50376830374564 2.60063371327268 11.7384042511010
6.44991253024820 3.22325878598358 7.96173361817274
8.74036418105490 5.22463292106448 12.2843996146138
0.355254194325651 4.64140208624768 8.33641088546004
7.46837555028591 4.60505575982654 10.0699266837888
7.80086144727539 0.792768230314488 13.5814163912206
5.33696304926493 0.521837978264178 12.9580794375767
5.36072767043790 5.23536770963495 0.652689947051230
8.95469560198490 7.12351056535676 4.26503160050494
5.36094794186740 7.93683632099239 0.756754279447406
8.28299488726487 9.69838281806078 4.90008887621269
9.59650681847897 9.08067120137445 2.65259360499705
7.22781922068223 8.21229586712881 2.85657648197570
8.45835416268989 6.19974256051248 6.54867785921630
5.97475228572556 5.58828924644284 5.64755355715010
6.14708139672149 5.97710062395678 8.38575381519957
8.25836266306262 7.83479275188944 11.7012481505189
6.18037037716045 7.93550803845875 6.39868447664102
9.62204799119329 0.419303045744640 11.3622484857791
3.867879887033947E-002 8.28388669684157 9.68178992214849
7.53524270126473 9.56838445695339 10.2094317703533
7.42928362072189 6.86141031892085 13.8328391733868
5.26186931443206 6.82518777293533 12.5625310431931
7.46695621529627 7.82043590066848 8.42901461689274
6.60179495188502 8.61415105485997 6.44054959004929
8.88188032626144 2.41967911082442 1.19332192237576
7.39434507337700 0.800578213477290 1.66017470944761
3.85120583506472 1.07663437695723 9.17447847655039
4.03490632367760 1.20161206096914 1.06787418027180
3.78339778183923 8.46558168280517 6.37413396824967
4.05449885082782 0.480393567520349 0.992027469850922
6.46391602705816 4.11248172541722 12.0907210633164
5.26956682721908 6.54629887865720 8.39635848366949
==================================================
Total energy (eV)
--------------------------------------------------
-766.860813607647
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.257482656632277 -1.72694777458668 -1.06186154979332
0.343089851842513 2.31354989259957 3.04052407038769
-0.288483339981149 1.26909062198062 0.802919606974592
-1.98230784747898 -0.470327200971216 -2.34260443844816
1.33595406622960 -1.63547758941382 2.50500174275422
-3.86840936207011 2.34206153012686 -2.17271977323963
0.500339547520479 3.53384551822654 -2.52458666800136
-0.947171693498356 -2.54734452113315 -1.87186561890188
0.952001937983059 -4.08667751791131 -7.662518245680006E-002
-1.75299672541134 -1.44259388684553 4.74197182313027
-0.642660919437469 2.58594220013980 -1.20007329395727
0.739453883490297 -1.82019977062382 -1.35218448336815
1.84937607731294 1.08222809192477 3.87770505824450
-1.46922461383186 -0.215580065291316 -1.56727279797251
3.34139832832499 -1.14945061314772 -0.357071975162019
-2.04775702095543 0.398277977577915 -1.59017811173913
-0.900566472575118 2.09478566137378 -1.18515994360198
4.996398789586631E-002 -1.14111058073751 -2.07997600394693
2.46591793985168 -1.60085823665682 -2.501690541244892E-002
1.59622307070648 1.08503803445422 3.24849795873968
2.02875554344259 0.160954452516002 1.01281544305870
3.48988655672717 -0.414079502021755 -3.54846141586281
0.493964189078161 -0.962451823703304 -0.693362286770682
1.87639505938540 0.352079819942130 2.62385784393415
-1.73594055039905 -0.143957116529892 -0.154757914293025
3.15783494636069 -3.03993830246730 -0.144507673737202
-0.922319138510725 0.271208175672937 -2.73929190952687
1.58850845301049 -0.645413617848370 3.70790512561736
9.801561904384981E-002 -1.49818912191165 0.599278676240899
-2.68361655833077 1.73295720755624 -1.02968535549037
2.41634596842834 -0.776953004213027 0.722839174699423
2.51773914206395 -0.110298410319210 0.519371613353563
-1.96615772396120 -2.15187815389153 0.359064905876884
0.409768271908938 -0.194124516774396 -0.440133997153037
7.609797574878953E-002 3.42810276776182 -0.183640408931687
0.984370103346713 -0.258454770963946 -0.565457909681365
0.263586950298360 1.05453429535763 -0.269079103251147
1.51340825976125 -0.652756259348678 1.43416332819773
-0.199005781888302 -0.341397939951169 0.597430857638912
-1.31991658734138 -3.075477095455911E-002 -0.866752772357113
-0.784261806468724 2.59938258270122 -2.21664544703751
0.365405815288072 -0.849827218528112 1.49332741840596
-6.022824695633221E-002 -2.56092809920661 -1.61199084998760
0.431060258419927 -0.575988445992190 1.01315061580715
1.51029628581860 9.819149665050809E-002 -0.667529482669761
-0.217166577787088 0.100429355985752 0.632787939369684
2.26914392452047 -0.606558171296526 -0.980458186234428
5.065775604425551E-002 0.121596894638711 2.22424653730318
-8.331740144437216E-002 -0.442861399930057 -0.938541125777892
-0.173058879818024 1.93583867071163 -1.94301456915320
0.263773560258511 2.46162325670480 1.68448017652909
0.277158535544421 1.38645811499665 -0.516641242739665
-0.486521176720043 -9.004015410245993E-002 1.67405032537179
1.10835087082560 1.932609693956189E-002 0.412874091618490
2.29991218162487 0.384682122858285 -2.10046993660084
-2.62533872047962 -0.543293926200703 -1.41580810826471
-0.520384347844701 -0.863346510742174 0.888465456420041
-0.635814529603131 1.20425778270239 -1.64902872642317
-1.29456572797190 -1.46750987382012 -0.449745678926542
0.443277300508816 -1.30610445586652 1.84799946215132
0.299045401329531 -0.689718735259111 0.381135392481138
-1.35021635218286 0.114400495112687 0.429631452566648
-1.53402350992127 1.65667259903128 1.43161764542138
0.495866059541209 0.296963055955807 4.081615197664553E-003
0.151789154757135 -0.864107188967070 1.71825084193956
0.481822220321070 6.390750815763653E-002 -0.812478572033058
0.352534135538048 -1.54973566929760 0.968876629605288
6.209178058621986E-002 1.26930657237944 0.529189096750189
-1.84843244026411 -0.650436592600539 -0.742504992250328
-0.832137687136206 -1.79542804867864 0.689727389212671
-1.07339259016422 -7.519509917085190E-002 0.844944569105478
-3.11407768384438 -1.12276693717784 -1.73383525642759
-0.133693082183818 2.23340611328052 -1.60110367186748
-1.12245977200789 2.00718809075902 -0.191470200008356
-0.697807288850669 0.944109841608072 1.23977640659262
-0.120375553007761 -2.24937588338710 -1.07667809630001
0.452675452065660 0.677655618229020 -0.345828636374937
-0.771132239848744 -0.331750734113756 -2.63600645156020
-0.650990567333882 -0.501203680459778 0.105416686716369
1.60926100105527 -0.378031196550781 1.03966778166961
-0.752812708987010 2.74763870601214 -0.725118782742739
-0.295811080464786 2.57434952490253 -1.32477303734353
0.835450553134231 0.439442488043813 2.49622262526676
0.129617151929194 0.633700842148370 -0.199089933450893
1.52085505788490 0.921338152193502 -1.62473014426874
-2.12490321612508 -0.523366474019193 -0.643628495368954
-2.69348749237606 0.215845396830092 0.971448235035248
-0.586347597326688 7.663543613070833E-002 0.255165312405608
-0.898924111728486 1.19632545464869 -2.37502220793667
0.640255332647052 -2.63557477519995 1.49759059333648
-8.55895370510847 -13.6540425771089 -1.09954449683798
-1.09383434787382 0.247486538855673 1.32998674871199
-0.361167618689340 -0.860292004432016 0.859240266314723
-3.11777280010659 1.38012997094840 -1.53195323355392
2.34866603582399 -0.382562952891387 0.882157616686565
1.79381584752171 -0.181282819815643 1.08085484759004
-0.395351161438394 0.778583916417520 0.436262985407728
8.90076247909194 14.4949672106716 0.935088804115080
1.963360456557970E-002 -2.772066563760060E-002 -0.791238995517085
-0.566659831180706 -8.262811440740216E-002 0.393686191564466
0.736968149069266 9.526214878688395E-002 -0.489070958924041
0.443863037116545 0.675049978300213 0.205977246152605
-0.295504591219724 -0.936538004572328 0.711676656911609
0.203558820097594 -0.394339636648197 -7.983558394271778E-002
-0.744600865743916 -0.253437821706981 0.797533069526131
0.989415775507658 -1.25626840536822 0.663618578797441
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
20.0524018706141 5.75299449155422 -1.10340745318261
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.53136098605789 -7.89549243564968 7.99724568758521
**************************************************
Configuration num. 330
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.198777386302072
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.82536926856808 0.132111426763265 -1.579330801149939E-002
-2.184998242781326E-012 9.65360561969839 0.243002950147663
-1.021263208139920E-013 1.687913968989284E-013 14.0986728790357
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.70804781029272 1.56346669130612 0.212403080949505
3.56402164335568 1.07702982524601 5.42703303064794
1.71951244264949 4.17342260627627 1.64052081367775
4.10568923923980 3.31376440038998 3.51741783860675
0.839570476298696 1.31894129875155 6.90487879233102
3.93373268752213 0.991619536258359 12.1841593217958
1.48463360839008 3.55512211053150 8.74005827247140
3.69911907124867 3.80614899268017 11.0133353146773
1.56815643388340 6.88705894532050 0.209791085216255
4.36993339943336 5.64404149439932 5.44340953357333
1.39263786335889 9.00912207962921 2.36770446169046
3.57268746150600 8.19836506437828 4.09329311875577
1.49494355267356 5.38009246684316 7.11252365541217
3.66682299147982 6.38013917986932 12.0738171420382
1.15024603078235 8.25272333060082 8.49363897153995
3.72715391905496 9.24722958618258 9.83030728407629
6.20063142659950 1.22927546605471 13.9242279269540
8.36268104785957 1.61031841319899 4.86378237300764
6.02558001959119 3.99525268448944 1.27088600822943
8.70225655288605 3.36004115284970 2.29595526810482
6.20955166313104 1.91997838257685 6.98126310454155
8.96396695874586 1.43147868009135 12.4180042274516
6.16916387326259 4.32092738977334 9.11500757902278
7.75090749030541 4.13047879951526 11.5512694171822
5.87465084297965 6.65320677262275 14.0044049504850
9.13665759953591 5.67164291903402 5.04559900228613
5.83286026336900 8.67782634592449 2.16399848330970
8.53959575936194 8.47226558350611 3.67508320066999
6.84078109254083 6.45160215838977 6.72254778293839
8.64214813138354 6.73600150556133 12.7772824513753
6.74019961860258 8.98537052338862 8.93562501704684
8.79824341068615 8.96216619007750 10.7996747715481
1.76660657232798 0.847758019958292 1.72730188373821
3.96462268061995 1.77325170856388 3.98494037569952
1.82930512973860 3.20100787695623 0.396886942477678
3.99449870918232 4.23066107063689 4.78730859144377
5.52089061857230 3.36308106369367 2.68866189297542
3.08279668313332 3.80111147112402 2.50963470877369
2.20279352728238 1.55810146873365 6.12118613555491
9.67318249543910 2.06826982959599 5.79193244813383
0.406450643830575 9.48773642422908 7.57088131087201
4.38473836163019 2.30436098335543 11.4957826758180
0.846616019977134 2.08311574448887 8.39296831337292
3.54874763509454 4.64668059839536 12.3464778522030
4.81124047141250 4.35771116721250 9.91310580980613
2.28574196574792 3.50476371784902 10.1983504571812
2.76201879655672 1.12658370137235 13.2710511473898
0.347922619220249 1.27754846525798 13.5258124742877
1.62419005546452 5.68328618712019 1.25761760469728
4.24099012895550 6.72580443700375 4.12628727694962
1.77099113202234 8.34324117799706 0.980655070790697
3.59598039432033 9.23086817618849 5.33546664610234
4.55663803994057 9.01014751853822 3.01191744270854
1.99419670873032 8.27912139448480 3.69027949669433
3.26946109304726 6.06355831630630 6.42364650164106
0.755266141125989 5.43937530690831 5.55634334700986
2.59407040276512 4.07306900077565 7.61599895085745
3.53750094668148 6.67886223809834 10.4780717293500
1.42077019888886 6.95078536347654 7.62686903120326
3.39179864330042 9.62262346476876 11.3564012023969
5.22298917478229 8.44960101592951 9.30428255887552
2.54328117829309 8.96595252464255 8.86840917093659
2.85599732962012 6.84236775138730 13.4016460161826
0.100337463769242 7.01549327436180 13.6344142045248
6.40495222697781 0.514289537364464 1.38788100826620
8.31572515292832 2.06914782685058 3.25256943305622
5.98069751128955 2.78925063847731 0.135933548605681
8.56876144857594 4.41932760581063 4.31380445812632
0.442023123906219 3.68685988533684 2.51461744767983
7.55582019055332 4.40452613230509 1.53367273828651
7.07146557432671 2.16460926282564 5.66314082824191
4.72244193422115 1.53708650684898 6.47367037447849
6.84783194427939 0.559043452630260 7.62503586059218
8.46743362462603 2.70385759387694 11.6568368815371
6.41948709873927 3.22965328559530 7.96033663250457
8.77458608423854 5.25451467396308 12.0901591628845
0.371387150730441 4.66987924332619 8.34017943943626
7.52674459989891 4.52084151438188 9.95558346748784
7.75091576827126 0.898786498043414 13.4412406424917
5.29176805104685 0.368225900823259 12.9841669554314
5.21567296448994 5.34559985258278 0.849930067002081
8.95342475670859 7.07267547689159 4.30095687304201
5.37015105110219 7.88465750319504 0.919237361435777
8.41205858124212 9.63787939967317 4.87179226653925
9.72425718886177 9.08153314287748 2.66804403236413
7.16812399705632 8.07599984371227 2.84359533269427
8.33789095577682 6.03562221150063 6.59954214229154
5.92670888905722 5.55552222298479 5.62757740047576
6.22289798027142 5.93969196616082 8.23563364418569
8.23114219779049 7.71356089454767 11.5645247684505
6.28334026759755 7.94059932301181 6.44376906495384
9.61054931105099 0.487415573980123 11.3606082064625
9.526687002879709E-002 8.25933092607900 9.72603265959002
7.42212133561512 9.70916823426833 10.1860356473726
7.48861208140701 6.80955738846294 13.8630471130422
5.28381044160602 6.80605156625967 12.5436622456874
7.74912459047040 7.92487056048801 8.52286593643768
8.77549327966091 0.285428904751539 6.80984231784197
8.88884674937489 2.60072068206846 1.02842299698270
7.21819690058694 0.872285021248351 1.82603254154435
3.98289536655718 1.04434761972301 9.17546274224515
4.21782059639239 1.27158008539415 0.830055968716876
5.23800902014396 2.83370983854310 10.6263902476012
3.92586755117321 0.779316607986257 1.50912022686274
6.44118039671692 4.06329105820883 12.2748483538320
5.58173546003762 6.62514506033092 8.39365049188760
==================================================
Total energy (eV)
--------------------------------------------------
-762.011377287094
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.56463281646180 1.86645589143175 2.90518490792775
1.67233174341628 2.89030370224899 -0.258383744015697
0.694363268455688 -2.52549717042833 3.18261835563559
2.48797840224923 -1.01144970008036 1.49275494568329
1.50703785758833 3.17676573101308 0.905137264455214
-0.911996468403732 -5.07360305508814 3.70069707580374
0.924744294643967 -1.245990156936044E-002 -1.02071457788919
-4.02562278471516 0.898095010466554 -1.41134515105114
-0.523301520314464 2.01635861046038 1.55761499363212
-1.39983374299481 0.690853145670648 -2.69487494096508
1.59414692650263 -0.680070310275298 0.360974394021404
1.13101536548378 -0.666763663294515 0.422765327044496
2.39238376967705 0.592025142596407 -1.99051079975304
1.67544229811190 -0.257558439963775 -1.33178434534686
-0.643897445824401 -1.18905153844635 4.186710814754482E-002
4.34783704537374 0.408624560511576 -1.63783067979483
3.69001925448295 0.657374788839031 1.02748339909524
2.123034515938621E-003 1.64843003583920 -1.80426091773528
-0.102383217030648 0.158999855155646 2.02643131239162
0.353299275834340 1.32824890229971 0.458562025500142
-1.01862266915817 -0.918963009599353 -1.05099384431212
0.318238700875278 -0.581988012669503 4.88032836524266
2.70148282555600 2.07083232321156 -3.46855050326172
0.249136726351152 0.889220901452534 -0.331946961251591
-0.713426316096177 -0.160008112050828 3.14221255222323
-3.65120698300675 -0.334208158230024 1.27336180320247
0.877494206312203 -1.02928631853866 1.79228605866674
0.899595411113986 -0.231525888280921 0.333999757214737
-2.14546499708736 1.59116419216328 -3.69331575423663
3.050956832504815E-002 -0.953535417245999 -0.273943958391363
-0.970250511371923 -1.49961494355000 -2.08392839546417
1.08566702168657 1.58319100712453 -2.53273838497050
0.600143100538217 2.71913423610864 -1.07229065003523
-0.876745981872591 -0.273890146093019 0.649484062958164
0.268453529665824 -1.57590506873422 -1.98731775914096
4.409331982840466E-002 -0.899322342303492 0.629516590890682
0.219462808911615 5.580360382214755E-002 -0.669175242263198
-4.20248548348071 1.80047143581398 -3.54791566355632
0.316931114711389 -0.601853906739521 0.136097412884049
-2.18509834239506 -0.772001031850318 -0.552950306567170
-2.68838604672182 -1.06626137663487 -1.48822398073608
2.27405081199390 5.51623643674557 -3.30972924346795
0.101635431905078 -0.804962817876347 -0.654083090199125
0.505233740697669 1.00940224236094 -0.418183787568648
-0.846799423737796 -1.47668350405817 1.35722592028711
0.954929812552847 -0.189479866153447 1.17806796593084
3.24973536636749 -0.419542458585754 -2.60093640115164
-0.839545981124563 0.566135277522005 -0.146137760472750
-0.190097146133086 1.45746435292649 -0.294738125574412
-0.510575406207826 0.914155454567335 6.982596002741226E-002
0.259955615157396 -2.49761179031503 -1.61086274657141
3.065993686236836E-003 -3.03866904209890 0.736760886442425
-1.01220053240275 0.149420296251750 0.667131418772498
0.905434667317419 8.429360176441092E-002 -0.782954171151448
-2.07834318820357 0.486003030613876 2.11547342558612
5.02768108911986 -1.05474145348877 3.39166034866901
-1.42372480252512 0.150813780030597 0.336955945381218
-0.737548961060983 0.338608895834259 2.41441479833783
-1.20341908828841 1.33457691310117 1.32031873796844
-0.261527839479890 -1.54668837338894 0.652111274964285
-1.14621074885714 1.03146791988316 0.698586965128321
-1.87430983006622 -0.763533486135973 -0.993987709744512
0.328944421227232 0.239439306428223 -1.84840425253807
1.13745898944264 -9.276893458648341E-002 -0.559078505283673
0.312533572452825 1.01930891178845 -0.410282802184561
-0.409452737338294 -0.657392856113671 1.01397499252082
-0.612328029812057 -0.308143522595835 -0.817194317023456
-0.844974981902559 -1.10109817291875 -1.49869920014602
0.195660897738089 0.801716960706247 -0.164615351694961
1.39091039415505 -0.290407079561485 0.890461394733602
0.675983992009502 3.747497829619952E-002 -0.779857879110208
0.495538880331825 0.495699215381194 1.26805697180274
0.711599810167026 0.910195750644720 -0.407284422464472
-0.278677687896191 1.31984322049648 -0.769373478360034
-0.950421730863917 -0.189022357270780 0.570316496407570
0.130820371960810 0.193370496423386 0.673488798722880
0.434857268174407 0.718365267957775 -0.165793420392550
-0.644763310024356 -0.725928719093548 0.915145485990815
-0.652905947162346 0.448245407843041 -1.19222956289723
-2.44061998449892 0.446691234226298 -1.89855457011152
1.23035214383497 0.944553674434301 -2.15547798244885
0.168227098522919 1.57180396634382 -0.950069567896072
2.368608064841791E-002 -1.53271484565870 -2.67518859395014
-0.222952506356886 -0.378365044676509 0.370866347298207
-5.77289411480194 -0.660281906977135 1.06905356754033
0.235014739814741 1.07132663795830 0.368784560641646
1.60178083655691 -0.872340475813064 -0.916111252954750
2.56833576114949 -0.310216925961878 1.91084880841474
0.491424068544776 -3.07433779225774 1.34077777995130
-7.144592307915862E-003 -0.607484685949219 0.894463120939460
0.718103979035976 -0.620136514513999 1.40695628923626
-0.186349011690173 -2.74423808871197 -2.09881310584671
-0.455512337902007 -0.101150843499571 0.717884689819007
1.95811808035408 0.146657687175839 2.35995511234878
-1.51295066115477 -0.522912973995446 1.04622118801436
-1.83870464117936 -0.729324379064325 -1.19942628275062
-0.710206166234016 0.393319855001191 0.448482549596435
1.40748407000376 -1.15395788157068 0.825741541573869
-0.190617485906503 -0.326916658745611 4.513229849700595E-002
0.264561226547410 0.287207683039866 0.375316694233850
0.480129543945249 -0.360801207539307 -9.079101414963978E-002
-1.03229966338060 -1.45293962695651 2.48063466261331
-0.322738178826249 -1.51943483459657 0.884246879576206
1.13875488376679 1.85380433318924 -2.18456733712894
0.292287020043436 0.156589326952416 -0.301636850964658
-1.91248867030097 1.31355248041977 1.06734818815300
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
16.1731333930605 25.0944959009879 -7.45217976141230
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.147396177543665 4.05697932841207 4.65677544082533
**************************************************
Configuration num. 331
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.198777386302072
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.81702363211096 0.108491989784268 -1.880956999086531E-002
-2.182226604923696E-012 9.65717102048517 0.249076436247492
-1.019565202961066E-013 1.667086136813412E-013 14.0772953569813
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.68036842964329 1.61539338687951 0.113248814683275
3.61827312812271 1.17948578930305 5.43159063957298
1.66721022071334 4.00722837601676 1.60624213408188
4.10201023424831 3.35751421267894 3.50356818719983
0.924228268918708 1.54753461255011 6.93150114196995
3.98113725487284 0.878040944390015 12.1292944670321
1.46653171290442 3.57414162593840 8.77378477217986
3.61418316048204 3.76033290477726 10.9269844686137
1.50758351735372 6.90050482472233 0.184438970527364
4.31248828303858 5.72981745157656 5.37160652776779
1.32961605923385 9.02160695731144 2.35560693522260
3.61236266214498 8.25804458622001 4.07371641984114
1.59138430477588 5.38846146891495 7.23774716558492
3.74144541345259 6.36829929088856 12.0890841522284
1.12012800458070 8.24498655032403 8.45722417816077
3.85399391638974 9.27302083590180 9.70149109975853
6.31926222359106 1.22334060166798 13.8657060179789
8.38938902776832 1.52613972712671 4.79377715131271
6.02148313606347 3.99952141628010 1.28725748915281
8.70318817493539 3.35750356543778 2.32208225538732
6.12487263330529 1.94418097349906 6.88166275571190
8.99628745853176 1.41668643982055 12.4307283369640
6.23550011270076 4.37837842348344 8.99659410130676
7.70984617431375 4.13320486304276 11.5387002441110
5.87948724817342 6.71389831542031 14.0435438030503
9.12824739153179 5.65838319046129 5.08315328389690
5.86903123433842 8.66600667799441 2.14864527678293
8.61172724316765 8.45651482218706 3.70373306387705
6.85795376978194 6.51592292047139 6.66067640162458
8.59358598682890 6.71926077542873 12.7322054499739
6.67463182270775 9.02347969422615 8.82491915522060
8.84491058126990 8.96930879604534 10.6986244721299
1.71154940650942 0.917541327686310 1.59870468619750
3.79012946043882 1.81358361335740 3.95104627223350
1.80278706130525 3.19614876428119 0.259328883805884
4.14317126608732 4.16302817372676 4.86335031591127
5.54331770783178 3.36595599217279 2.72699652589549
2.97277927237258 3.80188539866052 2.50153340557238
2.27353573266502 1.50750257793884 6.15454962599544
9.61251725501475 2.00586736746359 5.76689433086159
0.243094445649524 9.45815479754147 7.45819489624991
4.52096043317451 2.38397616800084 11.5581665351629
0.814227326386931 2.04304046025211 8.40174766274965
3.51295690800946 4.72921583224829 12.3081397547318
4.87353519650917 4.39025636977038 10.0079360375904
2.29233309730053 3.46379934206098 10.2292408869657
2.78260132202567 1.08653189859772 13.1701060734111
0.180937492008241 1.36406297642713 13.7069346816003
1.76534446481061 5.61877492842014 1.24432898485827
4.20203747415264 6.70525154792859 4.13178064167502
1.68149927859599 8.35205009858668 0.906641855417184
3.48418895695560 9.19366545082477 5.44195926901456
4.55845159371898 9.10653666704102 3.06087222874286
2.05520568035837 8.25215656554941 3.65757395280690
3.17669033221300 6.20434994510699 6.45854510211071
0.822252105833147 5.47112966585301 5.81479855050989
2.58791187294902 4.00756750879835 7.60077906036691
3.46061120080436 6.69863727584575 10.5695761316995
1.16134027878507 6.93425385773869 7.66866064466134
3.44707963971081 9.44440543826701 11.2926938278827
5.17546022232799 8.52797578358115 9.31903098436841
2.44991390201968 9.14389460431272 8.85163707211423
2.71958720753501 6.92998953900162 13.2306962372652
0.118112900228335 7.07655087566894 13.5362879170149
6.41748568797493 0.604983719901092 1.39480093402885
8.32915349751823 1.93621576155950 3.21307244152759
5.74877369531238 2.73705663591921 0.144908433520167
8.54096557787208 4.37848186351578 4.30252684523403
0.382577586641487 3.62731210358648 2.38422575770397
7.57120725751953 4.24028136263930 1.57754696252515
7.04497893801280 2.15466526007709 5.59519211089412
4.66652336862831 1.53210643135339 6.51559309090239
6.89536936834074 0.603033260167906 7.49234904234411
8.58981699795700 2.71030719388696 11.6635943351613
6.31273671439544 3.10512487083906 8.01725399833731
8.82014749753420 5.19729184016467 12.0699319302065
0.456241973280320 4.80587565284845 8.40218849040860
7.49706309565219 4.37664304577301 9.92343725580482
7.67758153187133 1.12752615763782 13.2939323533027
5.15395776186858 0.445440813593794 13.1276537607161
5.46933342479743 5.41096633644027 0.832790910857930
9.04067518121085 6.99020789508062 4.12339009133802
5.30598096511229 7.93243538258503 0.909164190003585
8.47874762617441 9.46789675089625 4.93051735364913
9.49901537429812 9.00607584568676 2.53271680850132
7.16986398850880 8.09066057337860 2.89613887967712
8.32624830021934 5.93834558317250 6.47689346598504
5.88423991032085 5.54886530155035 5.79267774169580
6.22210939881077 5.86815796347899 8.34218300932850
8.25894843425280 7.66651501541613 11.5300421983377
6.28671827113700 7.99833168830152 6.45011930822431
9.62282316835652 0.444206201210648 11.3290901114849
0.107536694656305 8.30222374495272 9.74742675612386
7.49269407547604 9.70144265954313 10.2174800161853
7.53744600326165 6.90177456425345 14.0004107662296
5.25668387738917 6.66964984755885 12.4947063912468
7.39180955307994 7.86907949810347 8.64048624008849
9.43132512334395 9.04838831113292 7.66367663637260
8.61552905939668 2.49196937972397 1.03956296962971
6.73215451682327 1.27032280838915 2.12947509298612
4.33135971004863 0.928504742184543 8.93014267709662
3.96679171851712 1.81390502947221 1.11377812461240
4.85257955504297 3.12362486013235 13.5993421366188
4.01301781944291 1.13331687620349 1.02919232035265
6.41078619269416 4.09105719871086 12.0791105263140
5.79702602201212 6.52222368728275 8.92480733851695
==================================================
Total energy (eV)
--------------------------------------------------
-764.405116352504
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.818224788423119 -1.55972237685966 0.799131431209175
-0.211972165594662 -3.28023216803429 -2.46959459405852
1.57041857726281 3.50210475964769 -0.107715573699790
-0.135238011383709 -1.06577431308056 1.25735416487273
-3.08974086733725 -2.20271189516151 -3.36809206255716
-1.75828705179007 1.21781341243945 -1.56475994013759
0.958323445256996 -0.358997793289146 -0.184885782508033
6.06622066686006 1.83995283160826 2.44568355136407
1.86997084073338 -0.565771789399803 1.49626552140444
-1.04047482349022 -1.31796361646194 3.39097340095867
-0.533631229382172 7.747577544007826E-002 -1.15272856466728
0.395413268698008 -0.135290219704147 2.55722473078325
2.30993295359769 2.02057832295407 -3.09261868639644
-3.16129494825842 -0.267854723924987 -2.35339181750712
2.36633855656857 2.05765015140409 1.91938087236210
-2.33066445443270 1.44021713736556 -0.204242223398299
-3.10813116760298 -1.48307205781510 2.08975278870359
-1.24020390048504 -2.971486510645605E-002 1.40285887396987
1.82132632273315 0.548661360798273 3.59128035134104
-2.25277970591540 -2.67974988313345 1.46329140149416
3.26064584867453 -1.10450945570281 1.18370393608928
2.10936836417770 3.862057755818807E-002 0.848964332095481
-3.40800807848863 -2.34164558170086 1.31643238843341
2.95213046868892 -1.26183978289934 -1.98159078980270
0.793287288633801 0.768466573374962 -1.55358332016449
1.38103353819624 -1.63333966562506 -0.519346423049446
0.253060263036112 1.09222020805140 4.08067927935655
-1.99365498263786 -1.85244612549057 0.345245669349468
-2.81445016440420 1.51211452208553 -1.17819140869329
1.37061158822256 -1.17359647427903 1.56934917793333
-0.663611549624479 3.24355419872892 -0.189388113133011
-1.30159522437459 0.225472564702551 1.69162122614794
0.130198971765357 -0.408302239018022 1.36379028901863
0.193065138560359 0.277311268053968 0.191719361612582
0.821956219562951 0.157464142782842 -1.28259533677858
-0.543418661698786 0.453620986749098 -1.306467156422991E-002
-0.318796411579541 0.191903738551201 -1.65188076277713
1.549015376865860E-002 0.142807389305908 -0.498626211786939
-1.88901309158329 0.572726008124344 1.03254813527506
0.770335363690005 -4.114806231277995E-002 0.672319220057067
10.0694215154936 4.96663417959780 -1.87542376544770
-1.84201356631281 -0.596168865707144 0.226587281996994
0.407690145001540 1.98608640868353 2.11276636867161
0.347126496222293 -2.34369638909783 -0.894299999183954
0.410944677244863 -0.775801711679523 -1.09046923373741
-3.87567992185552 -1.11204014783881 -2.07661501042267
-0.481396054881308 7.414223162267385E-002 -0.451223030047339
-7.584923259744433E-002 -0.278559407866715 -1.31114782851360
-1.12660810535322 0.755036131957638 -0.944519496950403
-0.405069903637746 2.84471711388625 -2.12474615376398
0.148851076936100 -0.826198468190671 1.18002966775313
1.00910664600733 0.154974375371791 -0.409760813493964
1.59549905691574 -0.481112989581005 -1.26863761522487
-1.55368731749202 1.06849857075157 -2.50828838581421
0.449240302136992 -1.28895285507573 2.189221181696033E-002
-0.996998545551759 -1.47839697379269 -2.06860640795925
-1.27107526615043 -0.136890492920650 0.862218797042231
-0.261486253789800 0.760219047191699 3.689237856358514E-002
0.190812918676028 1.05658277816971 0.780411625449147
1.06287855748594 0.736459520881765 0.679322062333187
2.76049685876220 -1.91797237528536 -0.696620408148735
-0.436684412199225 -1.25597739046837 -0.368170433685824
0.855602303353119 0.185500746823203 -0.445738890420890
-1.30366627214359 -0.799903516089517 -1.06574344810533
-1.013801339773469E-002 0.976838028650576 0.188600641802477
-0.377090406242985 0.582970725827283 0.268136265501702
-3.02451316456831 3.50523870786380 -2.04821394878535
0.428007785421029 -0.170721318509471 -1.38880382928108
1.34485803028159 0.723279825161902 1.07149524135596
-1.02319125187870 1.82645477911008 -0.415334371012091
0.975725938286007 -0.254528202707940 -1.99531987492305
0.368643120974211 0.789218180449671 1.10385973111098
-0.729934352446529 -0.549278657596101 1.56134446352455
-1.20493466567998 2.95513172623343 -1.05079502017488
-0.564734161017918 0.658734762018201 -0.548034768314282
-0.962302807514858 1.27387306409447 1.31122554542915
0.211891692070680 -1.58189078997912 1.39519852904958
1.74726272155135 -0.185586933980545 1.86502704019547
1.92283919862071 -1.43872887064192 -1.52787222698719
1.62248356699668 -0.772334452271549 0.269145837520608
-1.20682043537511 -0.824929757028477 -0.619345280066415
0.686265876979041 -0.432626042651136 0.669648338755134
-0.202168433594195 -1.16144275855866 -2.23612095879931
-0.391575931431291 2.44208707309021 0.820706608700545
2.67501486798754 1.09389828190932 -1.28980038412463
-1.04544697156725 0.784106247388610 -0.175540616124646
-0.752740297662699 0.582705913796468 1.38257561900289
-0.141636145890029 -0.381250079800493 0.204260469958021
0.597878771325699 0.941065687919888 -1.58926781410229
-0.127656077098616 1.35774920148638 -0.882580903667739
1.14189886422024 -0.974615506245173 1.31370351244899
-0.130175622717760 -1.06809999523308 0.379672639653747
1.34300138022362 -1.09479282196444 -2.19047512751038
-1.00359870407197 -0.409907857692721 -1.56876082962019
-1.73286358191075 -0.730891880769668 -0.943560649961793
2.92628966785673 0.759517870636514 2.98939979370065
1.55538048241414 -1.66353131072100 -0.221771198532977
-10.0461416002436 -4.46806861842858 1.26081667053203
0.409008987144208 -7.313133300889908E-002 0.540958603942198
0.242930016260881 -0.976342044299631 -0.565520505471978
-0.476065125374602 0.475736993723169 0.515570346457772
-0.111735156513768 2.23371999655597 0.634183259488491
2.20685700503977 -1.25301525052469 0.638620658972144
7.634212364239278E-002 -2.22963364645191 3.325274316663737E-002
-0.967364956657397 3.169420579247705E-002 1.01912066992823
-0.732888795881924 0.755671357494242 0.217635883033984
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
42.3459933034826 11.0582699096033 -10.6118957608436
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.88330078057516 0.136477557943117 -3.08217039891324
**************************************************
Configuration num. 332
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.198777386302072
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.82355738343677 9.473101919173203E-002 -1.730581549367928E-002
-2.221647502321192E-012 9.66662702384303 0.261022457206921
-1.009162611618706E-013 1.613499916653353E-013 14.0618295243090
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.57828142356519 1.55515670687791 4.811374988292578E-002
3.70030937145144 1.07302557369889 5.40613949264140
1.66579618515434 4.06233104107727 1.53109345444594
4.12488228456190 3.36694698015112 3.53501140173680
0.837955554287877 1.59810938435301 6.81946964129364
3.97800625417962 0.917864419287724 12.1224805713220
1.43526918079980 3.65363577428963 8.80686879568268
3.82667283038630 3.72846394186132 10.9106549441306
1.56971162783103 6.87805550733020 0.205802453273825
4.24801952906023 5.67507065396777 5.44715980257523
1.26021020179172 9.18480250940375 2.29557458777997
3.61586797015848 8.30680478899233 4.09967601788677
1.71458372903235 5.49747862401915 7.19990614783778
3.71958882707020 6.39978737556848 11.9831242766822
1.17308043482236 8.38330280120680 8.41868569638226
3.85918070465317 9.38592147901444 9.60897536993639
6.29254126499552 1.26857570354259 13.9333836801248
8.28295639986217 1.54822604901892 4.86217760370442
5.99620763503230 4.01744385876610 1.36585770542952
8.56334850618982 3.29777116555291 2.45505110265147
6.29767000651912 1.81668277929870 6.88733151554270
9.05052974990210 1.47841270890405 12.3881686039066
6.21009853604996 4.26507651518756 8.98780946910150
7.85226025615503 4.08027748044456 11.5511110517252
5.91870037496632 6.80366281437070 14.0952527052700
9.20603918399579 5.64048219921010 5.05320955125188
5.91418284227680 8.70637526017538 2.21817891313666
8.57847274763382 8.40880321214725 3.62595408552987
6.79636975404812 6.60646938830501 6.72945949381464
8.58314716478467 6.66368028965455 12.7813494663195
6.69703986637469 9.06234638698990 8.79642440644487
8.88368360410471 8.91884102752505 10.7149244393521
1.73223297730077 1.05831167980048 1.62514871051876
3.67820206227030 1.81753425584524 4.00347606835892
1.90918440490830 3.11714720213287 0.203542697368091
4.12195160858621 4.22670890811309 4.89694079592218
5.48871976679717 3.26017140680440 2.63005775556934
2.98437771918680 3.78382830485229 2.48565950215326
2.33217916252709 1.45581589400754 6.27321296826744
9.61264711760109 2.12300640479037 5.73812080115783
0.354177292687978 9.47225722334344 7.37147339205852
4.37496909497651 2.41746507395684 11.6461593395880
0.878990028225972 2.16541095258208 8.34836608952360
3.56635417683000 4.67377004060836 12.1237501528839
4.94492218500001 4.41531057827616 9.95609334498258
2.28548483910558 3.44828667505785 10.2753914153344
2.71989478461528 1.06896216671753 13.1244037759140
8.836195681186164E-002 1.33474398792600 13.7174871436272
1.68637593751426 5.58615740117585 1.19587055506537
4.11325005555634 6.72279267940502 4.02516302617918
1.62090195352796 8.31046147766373 0.885671468172369
3.46515700405413 9.14357428804666 5.39398290328268
4.63621937024964 9.06587146067707 3.14666026074110
2.04446481872062 8.35772200443917 3.50176457661631
3.11925622461495 6.12752812324737 6.53480743323324
0.829623185088312 5.42842196468934 5.76340671185594
2.46214735959370 3.99831823054075 7.57222423166765
3.37330420659101 6.99543556315294 10.6017420794388
1.24700796920857 7.08472889932910 7.67235641786950
3.64393286057550 9.54535413198650 11.2645614252578
5.28849697718355 8.51267172965763 9.38763025299160
2.50096149823142 9.19503787189983 8.86369054278899
2.76281977605366 6.99777578164270 13.1959356019275
0.161736087580843 6.95693248285336 13.4577310604878
6.43149953828685 0.568113593895218 1.40415162480869
8.27400022815408 1.88103033415792 3.31242981792458
5.73113041542462 2.94288030357638 0.100084270345122
8.58207224820326 4.35055054066134 4.31257486650787
0.340587585334681 3.65530286771668 2.38279030707983
7.59013521380310 4.19248299246853 1.50251367283126
7.03303937438725 2.20507119136227 5.46744116554568
4.69720927861573 1.56698404550644 6.56701571519200
7.06756546563262 0.617636870922985 7.53843147377107
8.62586179018762 2.76292990909317 11.6291579473298
6.01687192206823 3.02863066523236 7.96943636805887
8.75924880949332 5.24652006145830 12.1927117302300
0.487749433418932 4.91207441622798 8.69052182386931
7.44509664245092 4.36778513536624 9.99648439515198
7.58480002446189 1.09903276734402 13.1707786012732
5.12973372372071 0.420462093249090 13.2559271665978
5.50436064260039 5.42549154522745 0.858013300321482
9.15832749752978 6.97931950560010 4.05931534877228
5.42063915278212 8.04359895001949 0.828463775754993
8.40981770753372 9.47428498720616 4.94376336836322
9.46430048113979 9.06263198776279 2.36772787002350
7.13597301757053 8.27287417080664 3.01707968454445
8.24266855127244 6.01404715306233 6.41012453606257
5.77448496295864 5.47736406242956 5.94640149993467
6.34794964842042 5.96562557569726 8.35504431830403
8.10868645238344 7.75219668560734 11.5375775160420
6.37494072663284 8.10502587610987 6.54977512119869
9.63352241849313 0.404624257316207 11.3521776557444
0.158548469735175 8.28219235379551 9.69620420500195
7.55502259930938 9.70713600946149 10.0265336011476
7.53935519247198 6.92720415996102 13.9776421458396
5.31805013918984 6.63836597017682 12.5912002479992
7.76746199682288 7.98869687472939 8.32739763873356
9.15903972282793 0.141633655505835 6.33967921825128
8.85426393225410 2.37552330494411 1.30021303294441
6.72269623100945 1.12497352135652 2.09995929838799
4.49423221537908 0.967770127060375 9.08733307566966
3.83654060546713 1.80675039626961 1.29542140277298
4.98152598314227 3.18867148994679 13.3156784835266
3.98736383484530 1.18205129834634 1.22110180025564
6.59048918146301 4.11525211361876 12.3192817667903
5.47481519375564 6.34926245279729 8.63184491322550
==================================================
Total energy (eV)
--------------------------------------------------
-764.821970185785
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.42235500692425 0.694051297288209 2.01965185878358
-2.74547709547111 -0.172529166762591 2.46021962785562
-0.234903657040082 -2.39013971583745 1.57892934384472
-2.65638665021064 -1.21765271996439 0.661032507065459
3.27637705780188 -2.57411957494146 2.62099171527144
-0.868712714238281 -0.678940786965887 1.91669856903843
1.76444275639778 -1.02019130462600 1.45772279576182
-3.17283779389740 0.567158436155491 -2.37413326319154
-7.224085380004454E-002 8.589056564116850E-002 -1.38075999613117
-0.327662529892100 3.34077445715092 0.228768392254197
1.23386045234709 -1.94258708858234 -1.78299341727345
-2.18445512025802 -3.30489438437146 -1.73650000229060
-1.53089092336157 1.12774577375513 -0.619106133455424
3.372867991604545E-002 -0.280756766502830 1.26115351509530
-1.70997209501200 1.81017311872618 2.19457393500229
2.42246963708543 -1.30971876048743 2.66991421373387
-2.07053514518275 0.237884417401971 -0.225962709485574
3.53245782424408 -1.77326421492796 -1.46740074856004
2.22572392368600 2.45840407066808 -0.669212640526740
3.97048075447898 -0.262208137538382 0.472963967110105
-2.70064380465580 1.59099373870918 -0.451509628368385
-1.58357781407084 -2.70426097508857 0.597347607435533
0.285654605280873 0.993474740343039 -0.290737897199304
-2.33781682320698 3.25581036455947 -0.885084714609482
0.480430414708435 -3.13517034837409 -3.13749536927462
-1.32252465755954 -0.476459670288230 0.840094135382275
-3.83774020979799 2.002720051776194E-002 -0.576177689721611
2.94350173850896 0.569178185754082 1.35154313051155
-1.26104151095927 -0.865397092130197 -1.27361891449559
0.560669949321780 4.37327840922423 -0.571033860871877
2.90257696375290 -3.03126352776690 -0.588922911541005
-1.63069393911373 0.646700188474656 -1.13921129515555
-0.843696063543843 -1.92295727722169 0.459877991286848
1.36694607104457 1.35392936810587 -0.991701040813727
-0.246186918203690 1.85116878383066 0.196333584543065
-0.829329844461456 -3.38388886403591 -2.44592620695400
-0.660460354805822 -0.659419875484460 1.94323868644216
8.230883449645683E-002 0.507536099839209 -0.231668871021501
-0.544813891784193 2.575090269873451E-002 -0.888334597416185
-2.59912116329535 -0.500251327165561 -1.65349934234706
-2.46718101930610 3.84504613720287 -2.85539582869235
1.62012383260754 -1.30403087813654 0.542892476378125
-1.20174912774590 -0.382889575867624 -0.347058715730898
0.360970952446889 2.84719550231175 1.99950873355151
-0.846248811325136 -0.571513436030304 -0.498346514630221
0.859736756093884 -0.267526932248334 -1.09049698776528
-0.268142432905096 -0.701515595554881 -0.833943558113147
-0.421792133226224 -0.123149184908137 -0.531288435776808
-0.151263002507004 2.46897909405221 -0.960062979069944
-6.158368463439403E-002 1.870124828739593E-002 2.37253302820595
0.112078920311014 1.87203502107457 2.46433020152922
0.947477685833172 1.38391994989949 2.68432356583529
1.96121630579073 0.810968921244144 -1.89433546168824
0.139910969625470 1.19093803383195 -0.682558700061924
2.08392397562263 9.558848357522987E-002 -0.969919903312811
0.480920508746594 -0.905938501716357 0.304053885011174
0.111309816195684 0.936358701843741 -0.147672621817685
0.141811207027382 4.838111048545043E-002 -1.22396206037240
0.815734167869233 -3.13657142135397 -1.38256920645522
6.954822805647057E-002 -0.209386461040146 -0.830040290124607
-1.01050906705429 2.775455285146129E-002 -0.976394206470340
-1.13051772547964 -0.357641285958983 -1.26316476287777
0.705896721269524 -0.871379740636664 -5.288310431109658E-002
0.194781579133787 -0.326595834174612 -3.476917863296321E-002
-0.770106539668712 -6.981959020289473E-002 -1.71150584971820
-0.724936464337790 0.811262620541266 -0.678752276241159
-1.95545146891936 -1.42952485379690 -3.19565481742291
-0.276851601689184 -0.465721821551876 -1.72302822169354
0.814055086609688 0.865627192134596 -0.142790741185339
-1.18746935522820 0.946808299804150 0.545080366312621
-2.98986772320366 0.624170469720957 2.44357677332723
1.91014610806542 -0.780769217336846 -0.721591152249051
6.127899267259875E-005 0.882362444529022 -0.980632746673723
1.85240673484555 -0.960147654499123 -0.738256519434684
1.41460263110915 1.16591000486403 0.315903535208377
4.997624922455143E-002 -2.51429578435331 -1.06629875893640
9.846289028303704E-002 0.616898968342839 -0.855459004015005
1.08956211910364 -0.716551874477809 -1.710227863012066E-003
2.53320515445995 -5.256390417240758E-002 -1.79135170031480
-0.508881406984531 1.07162346155594 -1.32014089395287
-1.09326264426418 0.694472637542350 5.297497301086371E-002
-9.579097782387463E-002 0.396937880702764 5.506810565296267E-002
-0.354287891488212 1.69456697347515 2.67350041247092
0.512422267933378 1.71692203522209 0.898188337268651
-0.458346788754887 2.431126352580743E-003 1.82217310674590
-0.212439754446586 -1.46967894505972 0.339075609277520
0.689718005033449 -1.970070677396334E-003 -0.478321744145509
0.759930038424529 1.88073765158693 0.683213635089685
-0.760213528764983 -1.68805951134377 0.488308941261603
1.29404565547686 -1.41025173202107 1.74436068886023
-0.708126481408232 -0.180600315170336 0.143566806089289
-0.273695328810497 -0.289824588914887 0.289137786461615
0.269015671790676 6.937300361356989E-002 8.499665592730846E-002
1.48583788711379 -5.075804287587454E-002 2.02369754370920
-1.04314708691378 -0.404808720980858 0.657267788835473
-0.680341892270102 0.205865495974609 0.329018884919093
-1.03952970186486 0.635741567317435 0.981839011255811
2.90966530701033 -2.83868224419257 2.13916722425034
-0.886711921976416 -0.351836955673761 -0.335297436608051
1.54551201450104 1.79293796814801 2.30995630859586
-0.212468852686631 1.40943761535728 -0.597846060759237
-0.851207436491697 4.59703498676466 0.618808148892880
1.74608985605212 -0.485177136973929 1.80695180199012
1.24497183800388 -4.53063482413664 -0.465344983619380
0.109917331456914 -0.242114729851438 -0.119598788151894
0.148749359976601 0.559495761860335 0.104555296182845
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
10.2904191317717 32.5839570259732 -11.4418682967742
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.96686218713234 -0.920196267219537 -3.53772227764738
**************************************************
Configuration num. 333
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.198777386302072
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.83118741798353 7.647808419956763E-002 -9.347767935279513E-003
-2.223484743839999E-012 9.67574805361468 0.271181390237594
-1.008351025056557E-013 1.616434009342258E-013 14.0463508251264
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.59656066310240 1.55930156769957 0.135770152132280
3.63716504101156 1.02560974727437 5.43046744779428
1.67755189925036 4.07850283531540 1.60904718285527
4.06561036010401 3.27297301672324 3.51840649437804
0.877468334133182 1.43232568939267 6.82142185925352
3.94822597295760 1.00673448949835 12.2177968334006
1.47217765783413 3.60251009695924 8.94037061563837
3.77242445307636 3.75013497605238 10.8336099010861
1.54542761792683 6.92784999137027 14.2168346681096
4.16367279920768 5.73901962987908 5.37425469298883
1.19952789197053 9.18152963878239 2.19399212575773
3.46200560882906 8.26595532897907 4.06947518217175
1.71166563807504 5.51312782494484 7.23229310596401
3.73923828413669 6.43030385845644 11.9086233473196
1.12806980951388 8.49299180119316 8.40352816899096
3.98424655584056 9.42574161822379 9.72126816311625
6.26869624178555 1.37665465388603 13.9342044849248
8.35648763075233 1.47067276177388 4.95423122899012
6.12942845740935 4.16702029187390 1.47398374285201
8.67508889368370 3.29975160567531 2.56697979213871
6.25046337315502 1.83899495560033 6.91411134523003
8.95252091791679 1.35901264221426 12.3367803349475
6.18123881020576 4.23656863857744 9.02070308939231
7.83946769008177 4.06992238500555 11.5367452956238
5.96327196095626 6.74546113204376 14.0527004818894
9.27623964065791 5.62809337609394 5.14675211085518
5.76981003345309 8.71793255691560 2.28938620715491
8.56197153303287 8.47384283601613 3.61439068861821
6.72774996585240 6.56079937030316 6.66805343681891
8.60136163704171 6.72916021103462 12.7369392088010
6.87049327482998 8.92640657767674 8.77188171275280
8.80834499854476 8.87061742826976 10.6971352520772
1.64950654592998 1.02682899971815 1.72835188138075
3.69273782666768 1.84087185025307 4.08385399738163
1.97752004482988 3.13956404862686 0.226714376897436
4.11438381966235 4.21455295555167 4.74652999333950
5.59087599081076 3.16665738425506 2.69160254863518
3.00822715926432 3.90461378765684 2.48086966514983
2.35939203944627 1.39190368360075 6.23292490014559
9.60560527396930 2.15369391682842 5.72358659481105
0.403698442848117 9.55809908230504 7.27235550800841
4.39714575009190 2.41728233219277 11.5721279675370
0.931592928334146 2.19077468585292 8.31397505094507
3.59991066468426 4.80069380030926 12.0848227913501
4.82746330856265 4.42302993025815 9.76484099564328
2.36486205741216 3.42635860177089 10.1626035267956
2.57397328693349 0.972881143168453 13.0631316938495
5.080292838883199E-002 1.25885117614269 13.6754039148979
1.60194349183140 5.58144927947594 1.09296872732579
4.11142119229781 6.74499268260693 4.14260328185541
1.62473092224259 8.37528613488429 0.874971830296384
3.52645122485862 9.07499594616666 5.52435722789922
4.54959653079311 9.09531182638080 3.17541177961523
2.03878830096830 8.51820562860304 3.41663366875774
3.12988208812648 6.21955343799022 6.43510397768900
0.896916063282981 5.28771265610006 5.75210991068819
2.43894072772490 4.04337234305109 7.58282457463094
3.32844668768169 7.10619786063435 10.4388928507105
1.35037444357978 7.11421036897756 7.64594302406136
3.72823022547154 9.64717156899959 11.3168243053410
5.24809957517813 8.41187886056708 9.25496070378727
2.56425850780345 9.24981327014557 8.82160836929753
2.76151199935717 6.95556036991589 13.1681032520132
0.111895434627382 6.94725447334490 13.4477331274699
6.36336497600414 0.629343294040600 1.43203951893514
8.30049143611854 1.87898241667968 3.31987868693377
5.81847060784044 2.97303199912593 14.0148826147304
8.41952497545469 4.41010972315753 4.30560977163964
0.347733604921879 3.65026063565743 2.35474951699885
7.71983036247816 4.18550479668249 1.57719015244229
7.07155842431466 2.22284647002101 5.59629080200008
4.86071135820373 1.54680997592566 6.35897247151317
7.12982982557063 0.650217875597852 7.56447471497237
8.92740992820893 2.80311683728111 11.4487116542934
6.04071403801049 3.02276892432885 7.95178085620213
8.78820361134114 5.17016375226419 12.1806366341425
0.578321001867216 4.98767347797185 8.85117071356080
7.49313240084501 4.22721589289466 9.94528115690057
7.51566536559653 1.11130263519034 13.0085565854484
5.08599766136536 0.530796583057395 13.2595742332804
5.38254021847664 5.49097791633322 0.968282748817609
9.01791807117007 7.03283026740567 4.10088950366432
5.47585742167993 7.98988719762476 0.865084425590941
8.35861012685192 9.57381583709751 4.87271385175149
9.45033619842598 9.07427703303371 2.39236796812209
7.08490530306956 8.27284386734247 3.04713577367127
8.20809493922269 5.97630495502668 6.34628904234106
5.67264791713405 5.67654922517441 5.90486613401026
6.39471739355291 5.90281480284631 8.47691293573985
8.07387231387113 7.69737221197147 11.6683558834082
6.36788365787572 8.15608735533924 6.59309161403781
9.69747571571497 0.262515195845670 11.2988257026996
0.159777541502330 8.39717588849043 9.71084102311162
7.60655556890856 9.68971812478230 10.1303593116577
7.57272331264300 6.81826083045997 14.0068199290359
5.28879003774870 6.62869429721798 12.5795616661819
7.74886687561539 7.71927618147659 8.88242409120329
9.77754500249677 9.40415675573061 6.31956023144948
8.39817670566611 2.18376702954971 1.19415703270669
7.15643358883034 0.957040594687500 1.96795933869107
4.39254847880697 1.16079160868496 9.14581110336589
4.06933737840041 2.26162079883189 1.03578071799298
5.06319296215415 3.48002058960079 13.2853649090190
3.98144985228663 1.58335595601570 1.44432770793216
6.61260302033137 4.09178081149566 12.1855992520978
5.83452521653359 6.56393846690346 8.97080760518158
==================================================
Total energy (eV)
--------------------------------------------------
-766.725217512543
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.36204725769935 0.900999908182657 -0.239348759530727
1.96517571485008 -1.27803135515539 1.40884187703859
0.793045631342081 -0.691854570914156 -2.06094887568785
1.13584704229733 0.310342067521133 -1.65479511833806
1.21565970557492 5.53903557127564 1.14474247159495
-1.36686872028036 -1.23936460719180 -0.190725590724807
-1.87330110169223 2.79642388955162 -5.75438475108415
0.321529405060328 0.976972616617452 0.694442659893210
9.582525431730279E-002 -0.636930713026489 -1.72610922218947
0.687508595070727 -2.20486014971371 0.529367994273474
0.432160248606690 -1.30025463400012 7.420734420067782E-002
1.41510128556388 -0.138670277767723 2.24123008206667
0.402725016554479 0.691560730500221 6.155530214103355E-002
-1.58608216227836 2.86893359922584 -1.37343816861203
3.02363517625185 -2.48756289028856 2.78929663398783
-0.807386927863682 -1.42701864077503 -0.757338591906559
0.488917727885978 -1.25314267979720 2.133700227238577E-002
-1.72992500914440 2.76510929588912 -2.39440163293979
0.153311027389176 -1.84161145026230 0.873540057555795
-1.30651201102570 -0.682351229083361 1.17525068018355
2.29774891046979 -0.444715685043033 0.491388908867581
2.63415493593960 0.933184489280973 -1.66653418538675
1.76463945272235 0.610245555600473 -1.71316114235337
2.89678741510257 -1.13839917637119 -2.30578293089727
-0.678869121802995 -0.822509955696424 -1.14735916076583
-4.00177318686527 -0.865710988968247 -2.64216117566492
1.35899148124796 0.132391010197419 -2.15044688619766
0.301819856369394 -0.436061990338323 1.29256600351581
0.260860743553562 2.29233999762515 0.746815070841706
0.149809089339510 -3.61682167578100 1.71258082163074
-1.73794706385896 0.865806057910333 -0.867948722617722
1.22351103320422 -0.183923857325275 1.92511837725232
0.255234384606821 0.618975847109965 -1.17740435117146
-0.179489454633929 -0.686352683491202 -1.84716085608463
-0.756662771830133 0.677169189784536 1.07346637199546
-0.223660392969837 1.53766613374361 1.60817925490600
-1.45715286910543 1.68096546990796 -0.437079395936698
0.189610694135065 -0.130025576941780 0.240997217843753
-2.94331496163636 0.767414230014547 0.945085477139677
2.05490147211263 -1.71887775022995 1.53078087917196
-1.95577229438677 -1.62694271883913 -2.13239334431283
0.309581507829954 1.13974490837352 9.482621362970145E-003
-1.44024386396146 -2.24140040291335 -1.28190635592552
0.312420923542604 -1.49365970574130 -0.703480529230555
-2.30701613767706 -0.787230605586910 1.80074431015062
1.77682533812679 -1.29045047995384 3.35046737699319
0.303209156898989 2.348927760381803E-002 -3.175687358119652E-002
1.43773858837723 0.438949500137827 0.237289993553757
-0.145679227391142 1.62256987229782 7.467961752900058E-002
-1.10644770473679 2.56388653807667 -2.13248393536596
0.244377532573720 -0.164378854650035 0.367434873964336
9.006564646067759E-002 -0.274983994857849 -1.23100295721458
-0.580283103253025 0.298152504121883 -0.331717374694441
-0.990486124822963 -0.365813478515486 0.337831610328621
-1.09455528414710 -0.701515690465244 1.18093306877151
-0.193819977030156 -1.631435669525782E-002 0.358290668035075
-1.717663947305074E-002 0.484348557671694 0.653671936600296
1.22709516017208 -1.44159949891038 2.87553006828295
-1.06695852991843 0.942175116945333 0.232205431276357
0.102698936863059 -0.778669128233551 -0.116968342192766
1.95924252855645 1.54315232359445 -0.538288241978460
-1.06383691750434 -0.293707729421602 -0.313965130482637
0.427016482492982 -0.194294412565540 -0.263800809866934
2.60390222201470 0.775101678304130 0.870712558964322
0.197594439903688 0.112926312391873 -1.383756559606723E-002
0.172579617841080 0.495911131343077 1.32570896258368
-2.12508022197287 3.53465977339455 -0.599678738196350
2.10526074283554 0.182820773664293 -1.39462648098286
1.29392918357146 0.103872567846290 0.222742495252698
-1.47504606438731 2.23264916977779 -0.169125947045324
0.971379986100552 -0.236029169970673 -0.831346097764846
-3.77450955780315 -1.78252020221536 -1.11721026424668
-0.375830725946746 -1.16301222851353 0.769616988816375
-1.06632461462676 -1.61710728890520 1.72967930222035
0.639227867418160 2.48913584164508 1.58859867880697
-0.277673848640954 1.98633195133105 0.512889271017515
0.805537143898329 -0.969761222527874 -0.976953730143436
-0.239435779622180 -0.420251466314204 0.155283720526612
-0.368202196813076 -0.381258522761443 -0.632086957917367
0.266581292179316 0.391176853381231 0.283302747431477
0.484924709385987 -0.746660486116924 -0.149592625679674
1.58625170438183 -0.973168807107866 1.18172439684724
-0.595895661584916 1.49804047793722 1.97849195380428
1.50654143000274 -1.82760019248250 1.22460577438041
-0.560138869488916 3.262862086633809E-002 0.783191956506896
-1.30778493065062 -0.334293766657711 -0.445539346765590
-0.130714017027754 0.516203597111300 1.14405576213040
0.218761414106278 -0.832732926322981 -0.114405129656593
-6.099442662082173E-002 -0.434978831947222 -1.81037574662960
0.341306167722028 2.61337015107733 -3.34269508436141
1.18465616897003 -2.08749079923212 1.78483602442301
-1.66632286311658 0.855956506554519 2.06023253059110
0.554392582275063 -0.795070955404252 -1.93256238966988
-2.35160324881881 0.491573872973797 -1.17385080626577
-0.960484820177494 -0.584422782306671 7.314023282125423E-002
0.303084513337355 0.345007274399463 0.244784403077215
-0.177924557692525 0.207349840416247 -0.539702352311398
0.347746898273175 -0.617092122317750 1.87738805167084
-3.950243919891026E-002 0.319871589186016 0.331323159311515
0.210802477770268 0.586698585368353 -4.858436584851825E-002
9.793020529682629E-002 -0.328888605118485 -0.446167944586662
-0.442805416681922 -1.62029114549963 0.902794921028554
2.12650926240196 -1.89718198585722 1.80621854018659
8.523116803918136E-002 1.14121589720550 -0.791116372527188
-1.48182725310679 -0.369948814176924 0.904295959036473
-0.347061091729678 -1.978929301304387E-002 -0.127049777477844
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
17.7709865057641 -3.13218685384354 -31.1001193900763
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.14302701239714 -10.5668881088959 -3.07182534167821
**************************************************
Configuration num. 334
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.196247953521706
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.84692059681945 5.981669596744014E-002 -2.657165052403560E-003
-2.224094546862600E-012 9.67313578582623 0.256154753254931
-1.006220962188259E-013 1.605177948557145E-013 14.0354447910241
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.56561141326151 1.54985748452492 0.144820489624579
3.60845966143505 0.992006991115584 5.40127450752173
1.67582292965121 4.10078896514393 1.50222041628478
4.03838215077922 3.24544814116076 3.45494269728630
0.891000683814467 1.54379810791600 6.89258235706539
3.90244356289678 1.04040201370046 12.2159414888719
1.46234564067804 3.64192735252665 8.79004434238109
3.71804819799834 3.80866838483809 10.8413699258410
1.59788363814592 6.89154923438057 14.1261988902451
4.12254739627085 5.68654271548835 5.40169400081585
1.16615743462651 9.13051744558704 2.21923406143211
3.36808067836626 8.21165100998293 4.10094544063489
1.67720950855935 5.57619224869223 7.30880476222755
3.74332861059578 6.48310024128126 11.8530572659208
1.21200121566155 8.44681762901312 8.40189800603705
3.94691396175677 9.26398545114502 9.64024942769558
6.32093316972532 1.39537838584490 13.8997536494968
8.43507010898700 1.48431807219255 4.92129996472460
6.15989980582975 4.15297719658308 1.56280941304960
8.71715480454478 3.29161216827732 2.62135013244476
6.26596843412599 1.84044945506013 6.91970428287930
9.05080022218207 1.33216331276358 12.3161365318327
6.25554951580978 4.26850745001384 9.01738819204047
7.93089955036862 4.00333453171702 11.4206354580297
5.83292223287154 6.69182536518172 14.0315411972895
9.14298657898706 5.54562393121467 5.06261240887311
5.73666121053313 8.74025879008361 2.26871995941151
8.49817705721279 8.40785662584770 3.70686647387188
6.70151522608626 6.65075500298441 6.69157975865334
8.59840788812482 6.66460964166179 12.7779844115432
6.87458644658716 8.91981492542194 8.71846794806099
8.81522765171204 8.91882224267266 10.6427261726866
1.62487435595173 1.05987443550937 1.62792869033350
3.65730541660758 1.74322216809863 3.94618757955598
1.89036800836564 3.18798535242910 0.201254847013573
4.05125670107082 4.19748979678829 4.66764627765349
5.51934433261444 3.23874081633546 2.78378044301504
2.97978870992200 3.93474846667308 2.45714226287869
2.18197471066546 1.37761988128679 6.03786027911442
9.61766055136443 2.02983029681180 5.76813932420174
0.342242283780898 9.54515550733296 7.27824966944473
4.48069480764156 2.43240562715142 11.5262850176639
1.09608248302830 2.03380339292687 8.35519077770781
3.67961635680693 4.79945925562508 12.0894973171873
4.70459984221762 4.32117450976129 9.65180895613574
2.27395561403423 3.33040391367041 10.2469430110477
2.59045692125744 0.870626586994928 13.1112179883160
8.216475642997857E-002 1.28155848298931 13.6701102654501
1.47499162353942 5.63777088428354 1.19495427224715
3.96290609315702 6.68004423016988 4.06574910584545
1.75249323231070 8.35863080290160 0.871360828302253
3.48794556690262 9.11288332327344 5.40861533670233
4.43841597847696 8.96298737785837 3.03165630549248
2.00004087741286 8.51293527359659 3.43810746969172
3.11015901912258 6.13040954258821 6.57334439818474
0.904456333525850 5.24130107502149 5.68269192482336
2.47137057891148 4.07713695295080 7.61654754664130
3.28287441370985 7.04330118727153 10.4778723210447
1.24651818463465 7.06987083461969 7.67555639377692
3.87324984748112 9.59460034002806 11.2964703734985
5.30420283261077 8.49594234263839 9.03341638590657
2.54243987570034 9.24128461179454 8.86603947783996
2.90225534508283 6.88988484121569 13.1458960669753
0.197508677460079 7.04957938828245 13.3652262802631
6.49286828689690 0.589822120165191 1.34729161717247
8.40611864266678 1.90349109632448 3.43756302523872
5.81197497395930 3.07347900476359 14.0613388998675
8.53939804036194 4.38759545992881 4.13682359849494
0.446169235520657 3.62504503753864 2.44469028720014
7.76939463289324 4.35437522825116 1.63345234425366
7.17234242708239 2.19940589000258 5.66917790295300
4.83977516858215 1.55081187627048 6.31183199402775
7.01056003025228 0.583552401549604 7.54606168384312
8.97340544772360 2.76488149450794 11.5045689435393
6.11046714893500 3.14758058354521 7.90752436912270
8.79009119250772 5.22111810084582 12.0777106426124
0.576726686581823 4.99497572964788 8.83110515829017
7.55418886137827 4.08500975722513 9.86384749488807
7.46665048665943 1.04591519154347 12.8056228534799
5.09987290894698 0.646796863622295 13.1994511188474
5.39490905662125 5.43641777732668 0.957049748524804
9.14741104772741 7.00733662578792 4.19205370089265
5.54900221288677 8.08403909912536 0.845384513728390
8.46398048477901 9.46911034825419 4.85519282367029
9.39341669877958 9.06457258767280 2.42844745583738
6.91619222944083 8.10469623261194 3.15741349168514
8.20769653494314 6.03221803629266 6.44742779538782
5.68136310671188 5.61732763528652 5.96325446472409
6.48585846124348 5.84223272000086 8.36352638831308
8.11301621475303 7.63809706340113 11.4136487376300
6.49192798518452 8.14412581624921 6.64595641158685
9.60321346403775 0.182222825182358 11.4804448770854
0.165039535187821 8.46111171711391 9.64752538427682
7.50426171543232 9.62843026707085 10.1396301246826
7.48572580764268 6.62527588134353 13.9691795672270
5.34700653799982 6.70868574289719 12.3915588554043
7.94680189890710 7.91076213990336 8.62842350819183
0.576401378308100 8.65126989280951 6.15780110952228
8.57417642001941 2.22294455278589 1.37625613820237
6.82848721200230 1.16118232143863 2.06826741764644
4.33928317946206 0.959383514358719 8.83281470158873
3.82788572185853 2.16322495705161 0.832150928062663
5.22478996358146 3.18614741489400 13.3041841717594
3.87396535129559 1.41703957479620 0.991722846686885
6.59907347822860 3.74272909819067 12.2309832687720
5.96549169812713 6.50778237641504 8.83024155800745
==================================================
Total energy (eV)
--------------------------------------------------
-766.705299122823
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.554957936408413 2.00417516408315 -2.30610131409359
0.639682655721383 2.81479200525126 0.705462766210896
-0.135326694833095 -0.855225997419382 2.00364618613529
-1.99984538465377 -0.586744832594067 -0.288389852611805
-1.30546352917760 -1.50468994506531 -2.85548928643720
0.262547072810250 -1.12609784475650 -2.72721666807215
1.26302103073450 -1.11202434176773 2.49508528502556
0.228779776832990 -1.97762472098347 -0.389795015969819
0.774172061365348 0.815030042993332 0.767019977934591
0.762488247773569 -1.49408213228631 2.207508929639884E-002
0.133825783380388 0.441174468800022 -2.24066827924484
3.39936076166537 -0.510173674428755 -0.966363870711910
-0.339849927736014 -2.69326812057454 -3.08605022582499
1.07725149088096 -0.788292537730525 0.155480356145899
-1.22420940022732 1.38845139035902 2.41304945740405
2.11417284246594 1.34717910485545 1.54438023183617
0.738693341396394 -0.837021752682311 -2.53086543783549
-2.54695620402477 -1.90522703325568 1.67433679032787
0.496666589067464 -1.113578224069467E-002 -0.478944302196393
0.915670696030256 1.47383154516415 -0.461391414693374
0.208688954926041 0.650032420333922 1.07729605947865
-1.83744824054524 3.02587199901478 1.89151373885694
-3.37652045883643 5.331270257335835E-002 -1.43601903218243
-9.888867857507687E-002 -0.296454530523654 1.95947317103988
0.843147869864103 1.18978984011672 -2.32084797537509
1.05237140297856 1.05885778486606 1.95870439624411
2.63218225326233 -0.996357850573076 -1.02132993208432
-0.153993139755988 -1.78105997461084 -1.92780104142208
1.58010450683239 -3.99074266500472 -0.470692341278667
-0.201380184648869 1.40772378308020 -2.38421050809968
-0.631480621534498 0.855079310980068 -0.637361504103926
0.687829201299343 -1.58266503902043 1.51524334096138
-0.333029152013198 -2.83332318500426 2.89934328410670
0.397723131000752 -2.452809204675694E-002 -0.374304742390566
-0.234381691653770 -1.02511632538989 -1.09088252782419
-2.087988922166815E-002 2.16349860067740 3.13215637615430
1.67324023702133 0.717719802131591 -2.24341679443109
0.483438504414625 -0.358653848423122 -0.769863773495900
1.56452565206073 0.304254599060821 -0.354430051531495
2.71309129096402 0.730567884581740 2.28715869849077
1.76820932563893 -3.87567620017100 -2.06203810680670
-1.28339543172027 0.914774776144300 0.543869621443737
-1.37303336354045 1.56727597590455 1.53844330292867
-0.209265896478082 0.634763066410860 -0.301270229120158
1.93522367087738 0.390747314436963 4.941721812905039E-002
-0.235051530126898 0.411443055649844 -0.609682669725914
-0.794135939406630 0.830858127145040 -4.406065312065587E-002
-0.691049360904072 0.321867964486171 -0.381486112879400
0.300760464422201 2.58303720205147 -1.72535713036486
-0.784952212506966 1.07454751754548 1.02726917107628
-0.650808791715607 -0.686060100847539 0.910747157046161
0.328660550023737 -1.86816433639753 0.933139650836153
-1.97101409571524 0.730872503372294 1.13511201213948
-2.49138106652172 -8.037405094024185E-002 0.278381448072857
1.06042344346421 0.298533894157130 -0.828491976850831
-2.23013227642207 0.512748246701099 1.13225750782841
9.704206101685825E-002 0.411185789464022 -0.573989491764478
0.418277697551234 0.723878711662088 -1.05193159368226
-0.684616438697547 1.90260859540021 -0.204484923551564
-0.314103227866756 -0.415955023451135 -0.725633752416659
5.471196501958067E-002 -1.02435662319344 0.632055319345469
-1.53561160728159 -1.26137756446766 -1.30949025171595
-1.98330603708733 0.534928793018323 2.39700790388229
-0.988801301707179 -0.246912094372473 -0.532869290529862
-0.698825750631162 0.191825739748564 0.968275298150871
-0.495078198686160 1.00907596400245 -2.28755070172212
2.06266819437147 -1.72236781266806 2.70444504022642
-3.377387506843609E-002 -0.711291144576390 -0.825276177568134
-4.054547651778029E-002 -0.182423452281465 -0.421811399122650
-1.89110587449378 -0.291648407731185 0.723759928109943
0.703777495073785 -0.140885707036331 -1.63881390958629
-2.61622114278107 -1.18565991381442 -0.874054040323289
0.184841503036135 0.549510554941719 0.498932610346889
0.361561289377366 -1.22623206405006 0.546081643785670
0.643719584822501 -0.662243374445892 -0.817233101238838
-0.524279136418619 -0.675436338128620 -0.181962892511771
0.238884271050700 -0.543523790928167 -1.34267716914183
0.795216652625663 0.165559347248504 0.592456954999439
0.593513959918361 0.796996708989921 1.17665707181892
0.664101219410714 -3.624210344765593E-002 1.48757468605940
-0.493341200474238 -0.213614816569602 0.309548634260025
0.109267714968748 -1.412946585362181E-002 -8.154263196457071E-002
-0.493332667159722 -1.48878589233816 -1.24556239821772
0.157429322971868 2.42491292416197 2.67409309678696
9.752744231824335E-002 -0.706295687097508 0.806527365207714
1.30962866956394 0.668383511994949 0.153668539976701
0.654652344002241 -0.719342765117534 -1.59938417575476
-1.21001276029126 0.570185151546218 -0.854287120203433
-2.555297786097351E-002 -5.692488553698939E-002 -0.470665090279038
1.51758097205714 -1.30874027786267 2.50559807202556
-0.679140730906192 1.94411614595722 0.761307777591470
0.790224543900201 -2.22203552063402 -2.00635561406974
0.410179617538441 -0.243590646299266 -0.714198386881301
-1.16578073445379 1.08910869279218 -1.11543465508270
-0.194725519554247 0.223653859603797 -0.433170843812063
0.110066543257874 0.164205541286778 2.51570842147776
-0.352467279773294 -0.346928957201236 -0.165896864656881
-1.02614594911549 2.94017790063753 3.19510686690112
-0.388714270548279 0.656200036847591 -0.127507154594379
0.891720523212072 0.463600669764711 0.516063823138700
-0.111898994027612 -0.213321807819375 0.475616944738124
0.134727693181341 -0.584545713534580 0.508497921297883
-1.24700171744425 0.984245899701303 -1.24060541918071
7.639926320008431E-002 0.679669129074327 0.197308878779771
1.61511093477016 0.567870769951429 -1.22197656504933
-0.955449205306364 0.863927492427963 0.971647148760566
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-9.41970044251589 -0.878512918355710 -16.9211490828771
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.94417958434383 -2.99538611327373 2.85424141124603
**************************************************
Configuration num. 335
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.196247953521706
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.85880729177528 3.869222209334287E-002 -5.394487465856125E-003
-2.220432534464333E-012 9.65977899082363 0.242383069375971
-1.006333159331805E-013 1.601467448210466E-013 14.0338741948617
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.53690818389993 1.59129774948940 0.111451905486210
3.57212919376968 0.984929107329431 5.41052852705324
1.65146932507026 4.05767748418744 1.52932111630411
4.00774241837122 3.30595441433535 3.43394332599367
0.885010129732169 1.52372765362932 6.90315266215888
3.87676945725300 0.999354023439718 12.0618907433799
1.52269731651060 3.56534084209797 8.84143474617381
3.66301482616191 3.78163173600089 10.8475532813769
1.58573517364925 6.83920083921028 14.1136688043585
4.09792681711343 5.64040231610897 5.43971747199906
1.11782179245622 9.04137415655260 2.17009562966283
3.44881925873553 8.23310941703201 4.04004731919262
1.62065239862677 5.51009614473205 7.20119602506515
3.85096637406771 6.46532915322384 11.8324072521959
1.15679594547141 8.42743455571890 8.46404189903699
3.95104353940045 9.16810377562784 9.69596444169914
6.33231474841953 1.39186759983303 13.7508709534156
8.40092660685835 1.40257640759079 5.00143589617939
6.16463394654809 4.19835731671711 1.53678206755206
8.76294111259515 3.38261216393648 2.60318284409041
6.19256418453750 1.87017936304852 6.89455283994030
8.97447836815973 1.34856203865576 12.3474722716199
6.25192170315973 4.24737014942737 8.94483161969647
7.97036137793705 3.85418166014888 11.3944466028825
5.82922878589513 6.66815822577630 13.9143049823303
9.05407380769711 5.55216186180918 5.02203829514128
5.81461431536601 8.71268564810795 2.14198548044312
8.47759514573326 8.36740943454230 3.72448866848119
6.72455153182858 6.50807964092409 6.72260612443304
8.63066674515076 6.67097709534913 12.7392339793397
6.77591174904227 8.94260154307118 8.62063549941951
8.78366834583990 8.74393324490010 10.7333088785687
1.68371371073327 0.853467373541601 1.57701241151873
3.68426533290710 1.74363532160210 3.90253135596368
1.86824549019424 3.14052168484618 0.129576169197768
4.00260807621455 4.20897045470643 4.70405344511501
5.46557473357254 3.29206616755096 2.71942000915787
3.00284788561135 3.87033193346484 2.35708661087535
2.15358583551125 1.43189697740008 5.92747435615127
9.64550877067204 2.03948203160968 5.90341853674857
0.444602878441072 9.55106368013763 7.31907637712896
4.37922069758329 2.52054701729800 11.5441509085362
1.00013257833951 2.01681467548495 8.39420581892289
3.66149903729705 4.87385921777939 12.0433992594143
4.76001332434335 4.25853250305082 9.65912839771581
2.23057345053408 3.31313592882364 10.3536099129744
2.63005129716004 0.993230413179508 13.1218552311404
3.793611679999186E-002 1.36133609034188 13.6928428672181
1.45256994519176 5.61276339417202 1.19857593296286
3.87068306968579 6.68115257928402 4.12145131307701
1.74012314139255 8.13515175752779 1.01474726891099
3.47813376068093 8.97807607189077 5.60885372591323
4.42769093682968 8.96562124374235 2.97160427329240
1.78888270749180 8.54978246936659 3.66936779384569
3.15417464382032 6.07984620773993 6.63107468202258
0.630195021384960 5.28728580382625 5.77933315898233
2.54296174490742 4.07419655866109 7.60855087552786
3.35845873768272 6.98919196513488 10.3643936627112
1.17240889616818 7.09864366434157 7.66096340181257
3.86750287561591 9.38784947876475 11.2846300230589
5.26363094406848 8.37836405715154 9.02541190389797
2.46726244923282 9.15701353702409 8.86207903561083
2.88338198955197 6.89197464125011 13.1722027277911
0.244874543630106 7.07287729726326 13.2512263831550
6.51339168800042 0.586945836639359 1.42922567184420
8.36680148519663 1.91313128735154 3.40375673456874
5.91958279742689 3.00525426019336 0.151309844633941
8.50114606528502 4.34924977829380 4.13941005677316
0.497114623876336 3.61979125763589 2.44252679957473
7.76143977611620 4.44403999910098 1.76296387605400
7.16072879894770 2.16037670836133 5.64506715349958
4.59758198804770 1.53151417661312 6.51823544949697
7.02553212359271 0.714255391001714 7.54792645098656
9.15870744195146 2.68575201471974 11.5517092402185
6.20964114392940 3.18535553894578 7.75426486634531
8.71924783414648 5.14671592785511 12.0858202396198
0.733666186454792 4.95935699582406 8.70276752751430
7.56700089843399 4.12024324699148 9.84838750598855
7.49680169663572 0.989483628989614 12.7480382449156
5.05175952114925 0.667591060839339 13.2029666516056
5.40710487106960 5.43961907597623 0.901062143189153
9.22074434744624 7.01870932196873 4.18521435828862
5.58386134755099 8.04170280672969 0.685642660785851
8.56041254064385 9.43971556911737 5.04780285281972
9.27434136625330 9.07753400054715 2.43111585288996
6.94333815937346 8.08399573104040 3.17082823440708
8.14269461638497 5.96203505527508 6.35361126392022
5.62100663847205 5.63859508666810 5.95482990354110
6.40763443388842 5.86731914404140 8.36702569272228
8.20968023031769 7.42768508891454 11.4096297228207
6.48615397850161 8.15345728897979 6.62411872164354
9.58347185827782 9.67565468646967 11.8341820775304
5.040915148294522E-002 8.40250823135407 9.61607071915462
7.49341403869203 9.67653878941645 10.0586883663710
7.47951064092289 6.59074574735440 13.8692623831694
5.37296807483705 6.70881830430180 12.3747817517039
7.74493209706216 7.75093443373072 8.69417952147318
0.405557299532432 9.08326452774492 6.57867436801539
8.42689178330928 2.45342333608368 1.25548909936426
6.76874627524256 1.26886864219521 2.17142043575539
4.35008967569381 0.696523329349511 8.89940450196961
4.48979694348251 1.70869286042255 1.47124186916651
5.43485940105441 3.38967575944980 13.4415153946197
4.31619809270174 1.06688752776379 1.21830581183491
6.76816227030931 3.34600823004048 12.0263851584247
5.45879006529930 6.34515858575373 8.70029668601592
==================================================
Total energy (eV)
--------------------------------------------------
-769.256765289432
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.666661422624101 -1.19789339529422 0.207863960315922
0.216291114991356 -0.237133042951908 -0.908421707147217
1.91721937613444 0.334557476166629 -2.34281496341452
-0.974178792079694 -2.28390658438598 0.892098099281760
1.67145905124788 -0.523227039800875 -1.51676144850423
2.641160113491363E-002 -9.902549174499252E-002 1.38509225441036
1.72212374297452 0.402113536640526 -0.916259277568863
1.73406999815748 1.34847334551674 -0.747678529732689
0.571315153418101 -0.422269463965342 0.498258096632981
-0.154530631397665 0.778029965093202 -0.744668986913481
-0.839109960979813 -0.532286984683252 3.03651224978193
-2.91424749936008 0.976828517056299 2.28785033691715
-0.363309799386810 0.127155834081948 -5.972756530944746E-002
-3.47044017496445 1.89395361563998 -1.58314322555911
-1.29813209507108 -1.27647546644801 1.10209584893872
-1.13105597216928 -3.28591237591645 -1.90267825601086
0.273634154046312 -1.49554156964119 2.10433831249922
1.03620711555855 1.24214313825295 -1.64731660270886
1.92089577733423 -1.00924200807950 1.34093460335022
-1.24206992557561 -1.40810094395661 1.32537918411579
-1.53274150402077 -0.762784691756613 -1.59069041341723
4.24555220668147 -2.63982509087460 0.291964352527308
-1.81626513730250 -0.186683034179694 -0.248472903034230
2.49266714741694 1.24104265755189 0.413134020465784
2.18230736116966 0.274073466992164 7.857393385889944E-002
1.29824200262774 1.09221873789282 1.14202652507077
0.273291760016190 -0.336332363372083 1.24873444730116
1.19533094737736 1.02876514064470 0.305321491225032
-1.40333202674129 3.22369609836066 -0.141100926366969
0.685832625033286 -2.58205164085493 -0.315583464914304
1.09894547502819 -0.300466424752634 -0.419572007158566
-0.728259332993166 3.11200522000349 -2.26106486528575
-0.183909049359923 0.957361872855477 -0.376080376921028
0.693714699336156 9.164380761281984E-002 0.745405173132606
-0.100039148713164 2.39993725804788 1.55695520210256
-0.273063112391475 0.390042902233416 1.44173678845548
1.69176665755995 1.00782191655906 -1.50513501389061
0.316237632617676 0.162442494916025 -0.500625979845376
-1.22375648083583 0.657852051853411 1.14394289189268
-2.28023348453793 0.366127859164595 -1.29455139383327
0.474044649364423 2.27968367306228 6.29824428552817
-2.186061265097162E-002 -2.88968621868287 0.949148233726599
-0.326632126452161 1.47732441581143 1.37952342245700
2.931009479671442E-002 -1.74473515820935 -0.497417453358965
0.615025052221774 -0.125919673703679 0.480141427983614
-1.28180159127767 -4.791647780079631E-002 -1.62335614783878
0.310321908585440 -0.340854456005386 -1.75694050721791
-1.24737402457750 -0.287212290315279 -0.558708862248210
0.142528908818060 1.06865619369432 -1.69336670349808
0.153518219318560 -0.111399634546260 0.472354729686672
-0.287211981973600 0.230090321641171 0.116786803866892
1.05963345212650 0.334856663850308 -2.63435061656252
1.29606745887918 -4.961113558682664E-002 -1.17542246161711
1.49082540553757 2.872143548545889E-002 -1.50064674492500
-0.879115209449904 0.353126956991877 -0.462060090653537
1.39696465769333 -0.429458623994908 1.03790447118672
-0.545555592284648 -1.55497642755436 0.195678577344680
1.41844156162358 0.221491449476651 1.66674859102527
0.151125444869383 -0.649603951027892 -1.07785012063863
-0.265709642600096 1.58034637354002 2.16390627362174
0.108976020438820 -0.402021743442859 0.403817507439825
2.44239360394514 0.543826553700626 1.04435611721247
0.648470785350580 -1.659727003145558E-002 -0.365112698132842
-1.16227650679568 -0.463679783082028 -0.117292436730045
0.219249316346349 1.45153648998796 -0.724974168241600
0.202859169495278 0.439986896397561 0.513558466828225
0.872277877482989 -0.282638498325896 0.512339559201853
0.401405596345969 -0.350305885096460 -1.04024471237126
-2.20797075578101 -1.02919813826106 1.37982797870456
-2.54661927064332 0.879840178256630 -0.341225624266489
-1.48934678543364 0.258798188851570 -0.954531170149579
2.27111386560411 0.266015161983631 0.146461850672384
-0.193502549431882 -1.97554647534444 1.43390816176675
-1.19429565192115 1.93863978173358 -1.43347417859362
6.115320636765766E-002 1.96700029762063 1.35809128693459
-0.698283516681754 -1.17199278369982 0.166687392433785
-1.74105681340103 -0.110446836191376 0.110493443488740
0.118354688161063 -0.291324768309222 0.237729098395214
-2.13250913116956 0.245209858143582 1.29636207995169
-3.950113092105582E-002 0.128132571460675 -0.697670235486780
-0.834303390850543 0.279355230238013 -0.638408189057023
-0.711839372540637 -0.845900944123453 1.231502548428933E-002
-0.455369565252648 0.665202511390870 1.30045213397068
-0.309227646667079 -0.531406339930005 -0.697695367848596
1.76454925422305 -0.810622930992006 0.106465605518513
-0.724822015373761 0.547559400039833 -0.716666915806679
0.951849097197631 -0.905644026634237 -0.574025207698295
4.991870039511866E-002 -6.058619358162420E-002 -0.601171802715436
-3.12775471928413 0.685640787253043 0.996398656179707
-0.697560843954992 0.555923488069026 -7.974515147947997E-002
0.334947594233272 -2.36934155711328 1.48144039624552
-0.938287835357958 0.609914004511220 -9.396731281049490E-002
-0.241269623924863 -0.139831595738597 0.517053144088124
1.14098646457546 -1.85331355960241 0.873327370220271
-0.201638421881310 0.364559926329993 0.173361138828006
0.427159419317549 0.210116662317993 0.597778322817259
-0.365641142538045 0.651628599583484 -0.269293196823791
-0.814925529002437 -3.56615445105562 -6.54245244875691
0.176340366107695 0.105179408614134 0.270773586973997
0.372157886323727 -1.00056885525921 -0.795624693243081
0.509879940927323 2.85012133581806 -0.363971541999252
-0.213385265606086 1.04339572629424 0.471636542074325
-0.856289566085249 0.618661718529049 -0.876025938905380
-0.903677788169136 -0.725911190074261 -0.335104419263533
-0.330190552271608 0.148488308984973 0.218376054822276
2.40277450455556 -0.415051994384403 -0.646640057936846
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-9.95749278509764 9.33332928989926 -37.6276166204391
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.18188470020332 -0.594501902535584 -5.73803116767973
**************************************************
Configuration num. 336
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.196247953521706
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.86316773720865 3.894670502788913E-003 -2.069421655315331E-002
-2.214424228530200E-012 9.64376493165927 0.232445706360459
-1.023716528809108E-013 1.502440502493207E-013 14.0247983239462
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.56811725319843 1.58651605635138 8.874438349832049E-002
3.63822538461046 0.841771270789742 5.42363477375509
1.65434048658971 4.08449364460160 1.48935928220039
3.98451545642398 3.16941805744655 3.48485090526299
0.972067155185393 1.52595852046858 6.93887654971534
3.85861719208743 0.980043170721107 12.0868319147045
1.57222497768224 3.59759919392987 8.83949792811248
3.70838689227065 3.78254502971360 10.8324302166760
1.56231199002377 6.81921717798069 14.0721789704077
4.06766675424643 5.63935369280354 5.41498317292670
1.14157890210664 8.94043645226105 2.23962792179124
3.38623073150014 8.29376858348896 4.06258914434081
1.60444775898920 5.46944900828450 7.12981416145878
3.75846755654095 6.56270134832821 11.8948040293968
1.05204445000312 8.34561744462237 8.52378425554620
3.92719442352033 9.08511834818126 9.66899667843499
6.32270365309604 1.29638304363043 13.7719604998563
8.41814893083659 1.39252251982740 4.90474196630857
6.20771769777623 4.24604285367415 1.46391602489700
8.71797627711423 3.41687868333707 2.63931863260049
6.14893884514289 1.88066265066965 6.82671812592502
9.12516752600193 1.27474067597735 12.2687779901288
6.22526099788074 4.19682992743997 8.99114393368462
8.06507906948833 3.86303928966952 11.4857662461795
5.92196931359888 6.70501171062003 13.8959875811825
9.08550026631680 5.58829549941576 4.96989331757195
5.85741462043697 8.65251474850290 2.06790398103130
8.52084515060329 8.36918417214491 3.72649523967749
6.76126358224153 6.49168962851431 6.83576323621674
8.60703734779729 6.57315993319635 12.7234147969084
6.81401159510612 8.91428616335442 8.52506208748706
8.70855679232722 8.74004162774716 10.6908322084371
1.71095625959965 0.757198890598783 1.44356841616334
3.70888284349300 1.61631359716229 3.92261160185994
1.90620678664727 3.20331035640321 7.700763681036955E-002
3.89489843016493 4.20024315871676 4.82047375116362
5.46506119166191 3.33824055854817 2.57853764777623
3.04927286318404 3.82342733344192 2.31052744056007
2.26945838907027 1.46130037765785 6.03007070452641
9.53658203045515 2.04062390383996 5.92534377267447
0.508659619005619 9.47684508010224 7.37957718487281
4.29414303657708 2.38694844942099 11.5440596609155
0.865679797614988 2.12506683388367 8.45411738199119
3.85201677352660 4.80129347469097 11.9961606234165
4.79056905647384 4.18435294684242 9.67447562921011
2.18059732076775 3.24742427818237 10.3809695885286
2.49683872318359 1.04949099504673 12.9191472258735
9.85468116907118 1.39805980244689 13.7245882189985
1.46119951357410 5.65110345190957 1.09908208198312
3.88387645737331 6.77415040579422 4.23004882035992
1.68492455716909 8.02207848206010 1.12703389661258
3.60686547931145 8.94662193072802 5.46525465477975
4.48005961157769 8.94655810498099 2.92128197496015
1.85989810912849 8.56910404072991 3.64194944950030
3.04582042346977 6.08934487066329 6.64934742093434
0.546341981495686 5.25933434428804 5.84870121535235
2.58236908937081 3.88937652385277 7.54682403796201
3.39229353497023 6.97601906190867 10.3530214128479
1.13189904674722 7.14661791015125 7.53045465364455
3.83897564600130 9.36222481333231 11.3437755948957
5.27603960953140 8.34431708425743 9.06441922500124
2.42371818545295 9.10967831194931 9.01922372733331
2.85852447056300 6.91841539192890 13.2299780831730
0.324462146816116 6.99530728689764 13.0842421241539
6.58489700532310 0.566962313172944 1.24530102986395
8.38980373364516 2.05242575656712 3.41094326163345
5.94540379019184 2.96515188389207 0.186953237235333
8.50099290288645 4.34199356735993 4.09598858139271
0.484828652391848 3.51447738870345 2.46126010019013
7.68204719391846 4.42147292968769 1.89519127262464
6.94106135621916 1.97252549299174 5.45376337466188
4.61492721822958 1.47519314845068 6.55946593962131
6.93549990567976 0.696922843029906 7.62985489333252
9.31703623973858 2.70689376474799 11.4709016930350
6.18597151895954 3.30865441333230 7.66202224491420
8.71654768488913 5.04417213853703 12.2016173127217
0.756962476895200 5.00822893383017 8.62613643091727
7.60178310352047 4.06081083389832 9.80538021842653
7.47522876350508 0.990143532867062 12.7372379565630
5.06970981616690 0.703051050395786 13.1591391307514
5.50496414134231 5.49796568324257 0.867632724287469
9.15282562792466 6.93433929904765 4.09609177881854
5.61948360430996 8.11765668877032 0.542372400067159
8.56802529738886 9.36752767155436 5.03424416357876
9.33118075794522 9.04750208776973 2.43458915532435
6.93668825951569 8.11440954750652 3.12943235494904
8.16851095449620 5.85439910937530 6.33786145745748
5.65825613818524 5.67477489936834 5.97469277664644
6.21058992280492 5.85324996150486 8.49177410152260
8.17932505227201 7.40189406102892 11.4832695022896
6.46276456881005 7.99665393027832 6.81554169760289
9.57094011317086 9.57117334717939 11.7885476241858
9.71127341768452 8.32723635740721 9.53128496270715
7.51349506629501 9.44690653370785 10.0801995218510
7.50821067635295 6.47704112108193 13.8104641250437
5.35630906527308 6.73738909424677 12.3977443072664
7.77340956635488 7.81510193579945 8.54772953784730
0.495920254297379 9.02870502875060 6.39660545719323
9.06738399259816 2.95403333766786 1.20952399854985
6.82930423683265 1.00610833331208 1.99131052354149
4.50273194611461 0.782257954183866 9.23339365202471
4.46095590567864 1.52543437868997 1.79948263499597
5.22425910029706 3.36101627559239 13.5606778542579
3.89266319200430 1.21523432524404 1.42357057643403
6.81258080451428 3.44991137110704 12.1500880784991
5.84821695419120 6.73408390028463 9.05879431050422
==================================================
Total energy (eV)
--------------------------------------------------
-767.987366660422
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.788709116401805 1.00292714829363 -1.08338129534513
-0.112719741675629 5.08307839498376 1.20228458208223
9.101499319446589E-002 -1.09222459004486 0.474342411147357
0.571294616945340 2.42573657284855 -0.551632522919042
-2.35000741327478 0.742050577280109 -0.441120816260930
-0.202591592497339 -1.47560578479292 6.894540391629017E-002
0.885234579526232 2.635435471945313E-002 -0.490281988002884
-0.211979971135471 -2.84983789459852 -1.20612086112732
-1.00750916350953 1.20128478734582 0.853897336809537
1.51999239920706 2.28393735114470 3.09658048013627
-1.29708222287256 2.92998176487519 1.860524522463358E-002
1.89760857550567 -2.01149214250250 -2.57337295515235
-0.994675420581749 0.338849745390416 1.44568386934423
0.117160055422176 -1.44224798873573 -2.10288976293256
1.52076741869749 -0.730039928498781 0.720957020140259
0.282290382213168 -0.470714737522002 1.74860275426319
1.74889412007237 1.66957082331865 -0.384011694705767
-1.03316589867195 2.03426993864297 0.628909472660256
-0.498538410137995 -2.89351770707815 1.82180842930480
2.09763436563299 0.580886901992501 -0.407801348895570
0.563052996961486 0.168252681792921 1.78960500171079
-0.843270391267209 1.02733478308790 1.73162597346134
-0.251750071352698 1.27852924540022 -0.901081356599590
-0.509526366324814 -2.97702439556513 -3.91019048721581
0.272691455561657 -0.409432251919552 -1.64549924591708
-0.899620894264610 -2.61436366417296 2.21736444191200
-1.68390440510799 0.234415190861603 0.766930465086333
-0.353889784369817 -0.293994713134574 -0.941302125995485
-0.787211179696881 -2.74940069603226 -0.284434693275888
3.97847018521567 -1.02459670674083 -1.25543228874647
-0.801851660298693 -2.33985349368896 0.715321014895295
1.47320715254048 -1.99489386417715 1.15314100287113
2.557178139919980E-002 -0.305927614287122 1.75741903852026
0.664362038953844 0.356859980119208 0.927390940862391
-0.509059739034508 0.121339358064532 1.56251911258729
-0.132144756009775 -3.38698772935736 -2.49865419580755
-1.35389975940648 -0.208541329387787 1.98958846703932
-0.102686216800712 -0.116984946277361 0.569150899684690
-0.946015140071226 -0.543912579058128 -4.917489595118642E-002
1.21829610453502 -1.28073343572753 0.598875291731506
-0.286829015891315 0.800256605214752 -3.85972270052064
0.512996723992634 1.86376293101850 -0.953438513775205
-0.248559288431785 -0.423114398286484 -0.951951051063510
-0.813209078819307 3.01482462158616 1.67295897283660
-0.925591157509077 -0.711907363523197 0.900074391371006
0.969017254208843 1.63154040921148 -1.37409848600925
-0.378722812675548 -0.624823388983563 9.406116733529664E-002
-1.097160801165410E-002 -0.485479269838392 -1.06208604538701
-0.126755964823785 -2.52848348516293 0.767620308714848
-0.346383989434320 -0.439815370536888 -0.666357770489892
0.108712234736202 -0.957703793836665 -1.53626325434221
0.469478509409029 -0.385493971237664 1.66521884532982
0.351896170864325 -0.845139036690201 -0.557831325683945
-0.316661121073596 9.947316986133646E-002 0.259918807504129
1.77211816715468 -0.186138503084657 -2.29087194925558
2.16325893185972 -0.542543758126066 -0.386839835426384
-1.43162302719579 0.168508919086867 0.363908288084797
0.624281603715323 0.307768576985311 2.10903973938905
0.105810324879688 -0.944598953268534 -0.457390083588209
-0.164827592030489 -0.506252831617239 -0.142452195352879
1.05167120569303 -0.761344647717157 -0.105091654773360
-0.622730365194176 -0.426379366892248 -0.537061076259988
2.46587841762833 -3.311465207228621E-002 -1.81644987860221
-2.31109266238350 -0.322620742108510 0.180192615104656
-1.71329794373911 -3.27456542441313 -2.52327688675759
-0.543462870638106 -3.34837629582410 0.654355128204228
-0.902857759290660 0.809970685826620 -1.68863349688798
1.09134783545883 1.22851970794552 0.565984350514167
3.00241844414067 1.77172828893494 0.915797574999324
-1.18431578877743 2.23786314686068 -1.20250430688281
1.22110130739202 -0.586304553640944 -1.52978504313350
0.150142554325938 -0.701224196564398 -0.822074827197527
-0.321776013135141 2.04824318989268 -0.697284652780098
-1.96778767108647 -0.486136053130415 0.147731178655401
0.339426106748786 -1.08789778286220 -0.596881489890504
1.31866348919374 1.65799394177084 0.966089278140437
-6.233926584855871E-002 -0.744002874802151 0.108661585723822
0.619576145418964 -0.468772783525818 2.71305029972012
1.97613723652232 0.824033783086958 -0.139151797405767
-2.37179203157043 -1.04028531316226 -1.801657610491042E-002
-1.84482130089600 0.921484753030495 -0.549720979515380
-1.574480854611047E-002 1.49442710456468 -0.784784146710404
-3.390345927394272E-002 0.716362848915056 2.48233056782622
-8.197728401814797E-002 0.677364771140693 -0.550075955986904
1.14253245950332 -0.866069757830883 0.751963890972727
1.23745435551490 0.433526101002641 -4.929613877987032E-002
-0.982231154650056 0.697168023779832 0.129418603099672
-2.08777193493188 -0.264850684292163 -1.34473744612719
0.640094996653845 1.76625384017402 -0.245948517759523
-0.554208326191759 1.47331941943215 -1.46752922550506
-0.184663180224920 3.04052110405966 0.479558483949814
0.348442861823983 0.409574853741757 -0.191875404142936
1.43357582557640 -0.506658937290325 4.062412691617932E-002
-3.39933872251971 2.15854246931790 -1.37184899194400
-0.560614056922163 0.684095390356449 2.35048305026356
-0.611351087547520 0.336084922150789 0.184436313408867
0.379315230744050 -0.284876213654787 0.170665410088904
-0.252888776830955 0.901885121063270 2.90516971443234
-2.07396741878759 -1.38783812823479 -0.643579354690881
2.13363818614976 3.41586533930435 4.16599658677038
-0.435955901050054 0.646119744216689 -0.657967716720033
-0.267117241605603 1.605914467754712E-002 -0.471759243775018
1.16571090773635 -0.953134401964806 0.794357691969092
0.138080333160052 0.149248344923648 -6.323424663325063E-002
0.240515462600574 1.839089903249404E-002 -0.235099124774263
2.162276548099664E-002 -1.57411696330659 -1.12799748225122
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-6.11345511182300 29.7867015907900 -22.0883519169240
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.444743716348404 2.57840766336703 5.65280569272773
**************************************************
Configuration num. 337
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.196247953521706
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.87247620838312 -1.059646722664100E-002 -4.255570721539755E-002
-2.213892957805429E-012 9.64048509302950 0.243393961343224
-1.082544837959199E-013 1.413540196389970E-013 14.0150480001833
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.55441863810621 1.61506622632195 6.757415514273898E-002
3.60897373968406 0.971285904071706 5.45134683127818
1.67868995474769 4.09868118716103 1.48477384522016
3.97804630829881 3.34454367236958 3.51488326206596
0.831083208165858 1.60477989380340 6.96543316879431
3.86615110165476 0.965572495869367 12.0969778586156
1.58103003556830 3.67255543516072 8.83347422317663
3.70286222230661 3.72108090284436 10.8860611127298
1.57549595715814 6.78810045580849 13.9933688233364
4.17215883389254 5.75395483854936 5.43563148434305
1.14058604141583 8.94278917551384 2.25852943058693
3.42667951724368 8.22592319040959 4.03239172788303
1.59868991605442 5.48099751777343 7.16776632115517
3.80776352053435 6.48861622930077 11.8024308864060
1.11690228656109 8.26536040478960 8.59322425117245
3.95500256014408 9.06922833015609 9.74189696655939
6.45030043700000 1.26501745159251 13.7590901259101
8.40564101292166 1.42013130094241 4.85512928717019
6.10397643802663 4.21023775756247 1.47225701869053
8.82192169831002 3.50845049438680 2.72815035070983
6.18962836390136 1.89690563086574 6.88119328097831
9.15753725736134 1.24774093207255 12.2513816082661
6.27713691405199 4.17743919178404 8.99171773137848
8.13481795401134 3.78403667537375 11.3874575233279
6.02659392051086 6.76857528742991 13.8742636210435
9.13263914683983 5.53498083791300 5.03261605282189
5.80198315151226 8.67448093132545 2.06662088179683
8.51340863755514 8.39862538873070 3.59820598124932
6.77734257658597 6.40075564359641 6.85638578756285
8.62991429397069 6.52633130198907 12.5875922957015
6.87185032201187 8.79166431047762 8.43737597709472
8.72089000625778 8.70148170263262 10.6647196227382
1.69795865670568 0.800294058481109 1.46675571899069
3.80955901427982 1.67200237120187 3.97093306412304
1.92505234109475 3.28587171191629 0.114971770991970
3.85376827339008 4.18617424694876 4.81135073200284
5.32487199441819 3.40474629315761 2.66941147174208
2.96564390001191 3.75155233025587 2.30691740856096
2.22207761172427 1.48007500449025 6.21988973499564
9.43862986245218 1.86191196897761 5.98534981097659
0.510131588454605 9.59837588804073 7.35684868078288
4.34377081683557 2.41198303343164 11.5681790849744
0.797944220765087 2.18732508755658 8.46584825547276
3.92447932024838 4.87719003489708 12.0168064166022
4.81148271794269 3.99219180254109 9.67167794714841
2.21807137933428 3.40225381517408 10.3078215522956
2.47510463152952 1.07676080302786 12.8827388214487
1.525724604280460E-003 1.34821450459036 13.7634754012773
1.54413247448486 5.58405333266637 1.12504740467892
3.83481706174027 6.69934686360487 4.20265325631695
1.75798073616081 7.94735931965587 1.20211609375640
3.83775583479026 8.94576217624505 5.51823341055345
4.55426935551155 8.89780904058865 2.96661402261102
1.88418018633973 8.70940358710874 3.72325347515313
3.09940816337586 6.03631131600660 6.52209657236262
0.649728182319052 5.05089001452166 5.80445892892758
2.48730617027516 3.88932778257851 7.55649757476050
3.39832612200191 7.02172326723797 10.3665084835265
1.10578293757335 7.11538926786196 7.49444415127626
3.81642020395848 9.35993653809049 11.3604158144306
5.31002055750575 8.29368966518559 9.10889188891408
2.35586358966978 9.05642832646646 9.17690143956897
2.98414398807908 7.03316803154926 13.0873544786884
0.257604640520511 6.94256131120934 12.9967151896995
6.69647722789876 0.481912125005155 1.26496864597554
8.44613829325234 1.92905102522578 3.24758210432945
5.96259373113394 2.84609153529449 0.137646600093721
8.58871899932637 4.37684502900751 4.07140410672534
0.539050295481584 3.55484540430580 2.47875096291455
7.66789456132763 4.46575113263960 1.89876032531839
6.88649537184033 1.87605136489136 5.33308856554774
4.70569771739617 1.46732943580024 6.50055500774620
6.88838696354525 0.675542281129590 7.65229569166889
9.28194845986829 2.69592040005305 11.5532252424316
6.20030456887311 3.35815003063783 7.53800614201378
8.76214520512013 4.95929251230156 12.2251350710447
0.731346240126284 5.04787472941068 8.60610582052128
7.66551585255216 3.95222877420394 9.86562783454708
7.67908771589734 1.10602775039746 12.7911577024025
5.01754821707675 0.756751897428580 13.2471174386453
5.51947707697676 5.53514738520162 0.808395715084502
9.26324630132679 6.84982828293130 3.98851700242656
5.67150495661063 8.16763091990301 0.561183620040072
8.59270161705765 9.41376953444499 4.89107056674063
9.45801943235613 9.00311217299244 2.43198979007673
7.01260579623337 8.14569317804482 2.98200017586685
8.16754505895818 5.80427329176371 6.27429201104853
5.62219614648779 5.64348369467293 5.88652411649902
6.28319790270064 5.88105060780675 8.42437185531775
8.07141522573395 7.40342838128079 11.4236940213183
6.49739870699875 8.09300424551974 6.86885183526993
9.59725314092144 9.58641035248976 11.7591069097299
9.68032942250046 8.17011401271242 9.53057213409012
7.42949883945689 9.40594508693505 9.97334495269364
7.61723741258111 6.59995188093988 13.8867009129263
5.32426995398043 6.72332030550575 12.4520987212055
7.83870266808395 7.79326980250399 8.70828763910508
0.449611939580285 9.15622650709164 6.48326482532608
8.66367207483512 2.91007244512411 0.994577512883378
6.89231611525493 1.18309549831213 1.89381095743277
4.13333050264476 0.788486940940092 8.84420961485865
4.75110168904356 1.30018387576251 1.77294027684043
5.37664009503335 2.99969339029412 13.4557842354595
4.38770088339363 1.02273634439490 1.22907042336605
6.81753620169926 3.52855256846068 11.9194067647368
5.72115691988206 6.99485162299161 8.87879900668371
==================================================
Total energy (eV)
--------------------------------------------------
-768.219388323789
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.368171477820658E-002 1.43076948139500 1.01343554994111
-0.121214772910427 0.198571311169806 0.261604301131033
-0.600951066708946 -2.80810270391293 1.07920666452812
-2.29067230317788 -2.97578358072404 -0.507492968251731
0.581905304666798 -0.388446710916090 0.354655252428442
9.680998106317058E-002 -0.241216061559775 0.919771092511698
-1.33139983411021 -1.60373326047397 -0.330018579327140
1.35807739650462 0.805679012930416 -0.674433531497688
1.45987263671294 1.35185476695400 0.924337700968564
-3.35209264231508 -3.45673662327715 -0.964664896605599
2.55364945899737 2.63756507334971 -0.265673207749624
0.903700825833179 2.39236370419221 1.77790614047156
0.702757658881799 -0.113227437644182 -1.27199987872918
0.738462109056653 0.785778786095156 0.122093023457721
-1.59148391967807 0.448259963124322 -0.936645214265445
-1.31354635504229 -0.800130836645477 -0.558666652751290
-0.131430638292131 -0.543043137295874 0.153768719011521
-2.42546097114315 0.189282711340635 -1.77190665522202
2.58979987394016 -0.786535051536718 1.81994276474378
-1.32447888692151 -1.97750593496916 -3.42034095683204
0.702364391724211 -1.77563777695375 -2.64783318275980
1.62821674800902 1.77422387953374 2.46533371357148
-0.827915642385350 0.838286625543214 -1.32723879135536
-1.17299735538563 -9.508915476847281E-002 0.433884479832547
-0.503370833684168 -0.925802398622647 -0.851060929783129
1.80703761216532 0.172105542657362 -1.02109722533126
1.79322626228814 0.351058729268463 0.268825287163623
1.26846730975776 -2.64660531378892 1.42107112356910
-1.73435504177995 1.60920284056108 -1.14184994742664
4.067947815090304E-003 -1.68656598210761 1.85939305646081
-1.06265066446335 0.842972988927137 0.307335722173971
-1.89590082954714 0.654419122418193 -0.297934815744088
0.261714493451168 -0.439067175043221 0.579416871872000
-0.238195578938846 1.72894570545711 -5.289296904727008E-003
-0.840145002934942 -2.79280488514102 -0.920151492652401
0.400273398832719 1.99356433845571 1.41996145263772
2.75385415901357 0.763466351999264 -1.66118494786405
2.07192786039337 -6.838747891189731E-002 1.77478928078437
1.14474164639779 -0.310580009453073 -1.58963562608630
0.174567312527656 1.49904429265484 -0.392766286094011
-2.499898501289131E-003 -2.58282143234113 1.64097116698745
-7.077019797750715E-002 -0.485893033075060 5.392589859091339E-002
-0.202450715991261 0.850813997519441 0.292014542212219
-1.45623675076978 -1.92370163071507 -1.04896021695163
0.591843419669212 0.283503698866464 0.167075883143541
0.520047893683377 0.449068178645334 0.453162794522780
-2.971564034320110E-002 -0.449429166874243 -0.373822708018898
0.354529711282229 -0.266223584341987 -1.47600946662665
-0.562842855079775 3.44183088178451 -2.45410094142600
-0.120537078412331 0.683050596806635 -2.19902077544760
-0.392482830224617 -1.16385112222600 -2.26151412408414
-1.36509083267536 1.11195520089321 -1.34226970315387
-1.83992051632016 -0.790472310953492 0.364311004486495
0.748345523973893 -0.689184145977192 -0.440679434911095
-1.89098538136418 0.523352751979468 1.88853286401201
0.513216927575644 0.764305609778147 0.456760145907474
0.703347719085560 1.12294534356450 -1.20147514634266
0.717812912932518 0.323074566108589 -6.875574480935813E-003
0.481029088057813 0.332779599707895 -3.820497751213562E-002
0.616864210144255 0.225904055206352 -0.111998455697972
0.887864341060413 -1.90464646896003 -0.500521387899107
0.525656110842642 -0.442894772258266 -0.143303669111157
-3.36335803076480 -0.330550260166583 2.03121396526463
2.27113030160515 0.374824952446176 1.71183635251216
-0.359915061627977 0.171925215455749 -1.21802700234839
0.200003759553756 0.321318503264445 1.46940451321411
2.43933526922486 0.773665796978156 3.01371045334077
0.163048396054214 -4.281310369062720E-002 1.69905490944961
0.179167306103710 0.703185465463796 0.277503565481908
-2.90936589949148 0.598906512085378 -0.489287970941635
0.933304887329040 0.156229762474935 0.943541972104446
-0.595884451704508 0.164077912536828 0.543469278959878
8.695715563220309E-002 1.63602939238840 -0.320448612910482
0.708532375854152 -1.51763418985857 -1.01686037627018
1.00705048433015 1.11187085474563 2.09337638074515
0.267642101149072 1.34009393841626 -0.103553302084391
-0.526594447294137 -0.404124975522892 0.909447294564126
-1.25456455240449 0.625297040660227 -2.51957126314967
-3.31207997041050 -0.657432425740615 0.296104213225061
1.02271138886924 -0.512936336880499 -0.204392822394787
-1.14813949103612 -0.630415493675786 0.211403791638544
-1.39324260219977 2.20579237252451 0.458451994908749
-0.577961848696964 -8.981854551143838E-002 0.961578770004668
-0.233146291297782 -0.436507926262699 -0.195862964767358
-1.48039578707172 -0.304551665707277 -0.257447963356500
0.539014132692491 -0.445042499021159 0.531627980793850
-1.66615846759173 0.923050306519601 1.68211184825127
4.49393741447038 1.17802011929677 1.49486051186493
0.147182999816122 -0.385389412899842 0.389700502439865
-0.193122187108720 0.812748854708496 -0.863721210720265
0.677563538276438 -3.02428672002507 -0.137842563209539
1.487852432404907E-002 -1.42995425097598 -1.80608929933046
2.88208374596355 -0.399571595300878 -1.00679824236659
1.01093877585399 0.807016294453594 1.84594929130360
1.18919180054595 0.454997757718289 -0.731223366095411
1.09052119436169 0.872544744044051 -0.746620258295352
0.560279136246675 -1.46667052130550 -0.642325676431231
-0.238908390779791 -9.989232473743295E-002 2.836355828707892E-002
-0.189478390323464 -0.749088800782220 0.709364398456474
1.14343753480320 0.911124502401494 1.58043227052991
0.523537419726679 -0.409982515213408 0.591109075865340
-3.818567502860202E-002 0.805200443660854 1.01208750029029
-2.71800923637813 1.44487226176767 -2.61511694483998
-1.06468256655627 -0.129574254641920 -0.828588138683188
-0.424330689809604 -0.449909503073464 0.684827350265063
-0.769944051054459 7.853845608747752E-002 0.429350072934034
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
8.81531999099637 5.47631272398817 -10.9862844204547
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.26195385261864 -1.77676638587747 -3.18831275940436
**************************************************
Configuration num. 338
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.196247953521706
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.88194781165274 -1.577436669802572E-002 -7.286744055836668E-002
-2.316370214955343E-012 9.64474620970495 0.247828720184051
-1.083727533249199E-013 1.478304613403116E-013 14.0012351263569
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.55548129518297 1.60220402426809 8.489486306008101E-002
3.64904285298973 1.06733857963187 5.45919595378287
1.69112296996824 4.01204356865093 1.44437453430125
3.95513165413705 3.27220672763401 3.55757050662988
0.824706172973316 1.62923069105456 6.95616600448684
3.88888592651646 0.953660184372185 12.2073961775484
1.48590383407714 3.68268342872760 8.86641947675583
3.81565720087629 3.75148618625902 10.8110970707586
1.64208074118609 6.79426310989331 13.9900638631373
4.14611545213148 5.64754273825648 5.34441410533385
1.24385240200003 9.04689241148961 2.27401781400014
3.49647087321523 8.29800354025169 4.02395734959957
1.60849673992329 5.52635448534323 7.14165634730319
3.87623659206827 6.51549239343372 11.7441196267580
1.09074795620593 8.28573434304752 8.57545915596738
3.89283954524698 8.99351742315976 9.81690101345940
6.46876038916848 1.33059733224527 13.7957965046293
8.37439042745484 1.42960880328464 4.70972881684681
6.10288625495746 4.19993057242427 1.47243942788260
8.78170666173104 3.59210899326267 2.62940839149815
6.26624571036232 1.91774608406668 6.76528271441215
9.17591822376051 1.29199199666141 12.3303599543041
6.28768136148996 4.29638249171394 8.83881918458477
8.09773062270240 3.73165081298237 11.3983833238774
6.09251800620881 6.83796251265855 13.8110030353786
9.26328202249990 5.60568653767724 5.06194201213039
5.87600913068540 8.73196489647372 2.09065940075904
8.52097431301460 8.30614580453325 3.60064274528623
6.69787928142183 6.50124951105177 6.74842241016785
8.71075172300059 6.46106409602511 12.5531527180865
6.78635319484200 8.80626730422359 8.47172375246129
8.71252571532115 8.66973670005092 10.6403327974028
1.74725618144021 0.806716598675500 1.53634808570194
3.77788492368936 1.82410137963938 4.02455929237916
1.84704651311981 3.14291274040434 0.210705586455725
3.77821463204927 4.22052729227536 4.84999919937813
5.42282073283149 3.42086421799571 2.67297259775611
2.90135530483746 3.61203563270220 2.46948394754608
2.22869616988019 1.39916044867961 6.17442418888136
9.35879689639099 1.86920161360882 5.94266897146742
0.565957418732425 9.58112533430274 7.53686230920664
4.37150505309421 2.37472739981257 11.5209849526728
0.837111459943612 2.18519498882244 8.44215648752838
3.80480115978680 4.88062383549765 11.9569431844147
4.92945626358339 4.00481758402818 9.63837823646741
2.32153719211578 3.57769457848718 10.2453789175866
2.45563284509875 1.02448262817494 12.9215472156624
6.558789750973734E-002 1.33005567450315 13.7704582597649
1.56395400879976 5.55847725418347 1.03731950035515
3.80585539660875 6.68922516771522 3.98218795716591
1.76356210523425 7.94116291432363 1.17298307251897
3.94231354022977 9.09947521021733 5.41544205716772
4.58417093306667 8.96598214331710 3.00297544449696
2.00268816890727 8.80041177162695 3.75446824978763
3.03417686018169 6.10445357214895 6.44873476035415
0.702519683273315 5.01043047916912 5.89858286636789
2.47316623370878 4.09537841822558 7.50455705869234
3.36038599187387 6.97376313614242 10.3135986610514
1.06749043397140 7.18316968368633 7.41634554271712
3.76360273068884 9.28658436640362 11.4308430367450
5.33358886287811 8.07353005400999 9.13203290876766
2.35671590632265 9.07336296615367 9.14393337334797
2.87510076043718 6.99128914905473 13.0176732802525
0.295114563780773 6.84446683954888 13.1525929050082
6.73556853420651 0.504492127162658 1.28444738108826
8.46301592304510 1.94369029926838 3.19259957583952
6.03097502714146 3.09796701960736 0.159581794198718
8.63003964688745 4.35696765050883 4.17598341679851
0.563683281952908 3.57583536521319 2.52996261818928
7.58424107251742 4.48681799455684 1.83548312805451
7.00651026565630 1.94490839352816 5.31473688886862
4.74580211003615 1.61714790455107 6.40174497338053
7.00033359287687 0.698363486532349 7.57540954228396
9.31238429546201 2.63491998238440 11.5168591811232
6.31244197829904 3.36275474646077 7.52826828214464
8.80683231271266 4.90588681611094 12.1825251131674
0.700577384619333 5.04522920121294 8.78396879525486
7.53999452354265 4.00072995930288 9.82203075954646
7.64243599539326 1.09039498628250 12.7356497726072
5.13945983654787 0.782831810917193 13.2302055509193
5.57746347499873 5.53785890446205 0.722379107789018
9.20105913910023 6.94121074837269 4.01326815386043
5.57324653913553 8.09999917369902 0.613121575870835
8.64320154056673 9.45944437691902 4.86296979815454
9.41118528554693 8.95544820393563 2.36334265431064
7.10540547720913 8.01366706378673 2.92381718201514
8.09823794577187 5.83334509579176 6.21068306497899
5.68775076980746 5.67584728047440 5.73619783574463
6.46144265224302 5.88243648868099 8.39153490036992
8.02320591706741 7.37166128122245 11.3165491779753
6.67903528850435 8.07704110314379 6.84751608046779
9.57180139093703 -1.203213626993928E-002 11.4135039374579
9.80381009453940 8.09593400323916 9.51830567978017
7.45642199713397 9.44521973954993 10.0015310259617
7.65057720602385 6.77082700799698 13.7134333923659
5.45467949993264 6.81730858139433 12.2682747495613
7.80170705412354 7.76291021650153 8.78312960642631
0.567123882374621 9.16143438549671 6.68985574062269
8.90427615044750 3.04229171276523 1.00115363379611
7.05828554736054 1.04202661515855 2.04038527277586
4.56454658496642 0.450805940973379 8.93917517312761
4.83268300104246 1.41776415851956 1.95681888607535
5.24493908280004 3.12282893635913 13.5372082108392
4.35154071788011 1.66706163139832 1.46227402576580
6.99111122097784 3.36391706519786 12.2056129342289
5.61299005683379 7.06288184840264 8.78666829155774
==================================================
Total energy (eV)
--------------------------------------------------
-769.518178980889
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.04518663504295 -1.63524535277700 2.55000037138249
-1.20673917753043 -1.49402667717838 -0.677283294186686
-0.707568632247628 2.58236203066326 5.84575205500939
1.49287578179752 2.87575367705884 -0.977523746046868
-0.772221170499535 -1.26819042199702 -1.77610843897342
-0.144975353372216 -0.756355439570454 -2.63454518921572
2.01755217279178 -2.537585333653225E-002 -2.29462718240900
0.690674734278181 -2.967524587129830E-002 -0.965680236438688
0.409687354433149 0.809106317536113 1.90949110266479
-2.66257278020723 3.26292519296374 0.381362736309720
-1.91324137960599 -2.58002384968589 0.466301053436094
1.25870836446266 -0.612541491986342 2.06685703098856
0.925267283724488 0.586250247848015 1.74311253479232
-0.456157989693795 0.308836254932727 1.55177249423149
0.140410663516482 -9.897081655304470E-002 -0.660677374807195
-1.04462081858902 -3.32500050586776 -0.463160733660157
2.22011162542938 1.42260601626415 -0.119677258629975
0.945517044012160 -0.300985223695395 1.07438973719652
-3.900832234917612E-002 1.98921230036725 0.314543654003581
0.872304342935821 -1.45773544546898 -0.568077893066556
1.37511370911990 -0.548604993077625 0.477993613799855
0.460948909936420 -2.33168858403008 -1.95990885829125
0.418973512808192 -1.770280986265008E-002 4.067768510282117E-002
-0.466624344692677 -4.353408337336388E-002 -2.92793407111248
-2.30811957898531 -2.46929447357157 -1.86703848637913
-2.26081919244537 -1.37612800120278 -0.211118844093770
0.222800272726086 -2.28737645403691 0.341245189544492
2.57217785951232 2.25213526701870 0.815149915352334
1.68467859201877 -2.59741710507186 0.152020186915677
-0.174490865855706 1.03843507966857 -1.53176548269744
2.74372089088535 0.561296300752558 0.718773812263044
-0.169985752338197 0.328435782911271 -1.84136826806098
0.830256352596016 2.42627358894796 -1.37264744055580
-0.256047234829144 -3.23516347436661 0.866026636090372
0.959735639608549 -1.13233871743458 -3.72177288757466
0.292771771451392 -2.38593045802175 -1.33291178575633
-1.35790961166193 0.184313176146489 1.52060225523535
-0.274591188142895 1.17747940854763 -2.17670937954247
-0.530604040186094 0.330588705620454 -0.411246692584326
2.76050655197003 0.552538605871924 0.867000650742180
-0.686054983677830 0.802928470470186 0.746017890172354
-0.692983121573151 -0.709275499325454 0.624534698086549
-6.043572407010687E-002 1.25796763485673 0.952968038917556
0.200008928251344 -0.561432373122123 -5.785903450724630E-002
-1.06013255601664 0.303385772960254 0.624326193159317
5.302520897928038E-002 -0.979054165061691 0.398851080113461
1.16823377089902 -0.468459101898073 -0.619189416451368
-1.48190434957785 -0.721199260253663 -2.740918938976363E-002
0.437625186191182 -0.978784513235639 -0.441820788274730
0.367061783868201 0.211402719131770 1.16064742391541
-0.455549294529770 1.13863173560106 0.143761392834128
-0.907644117657077 0.293392138151869 1.285622489585780E-002
1.29656111428343 0.402001013602042 -1.99081797771529
-1.45178051672972 -0.121064393366016 -1.50745176560178
1.46588176676510 0.981545977620327 -0.754170979194848
-1.47736167728489 1.04024528555898 -1.63886212877114
-1.01201938245749 -1.51848155858889 1.84890328065825
1.01624695088349 1.31676406935815 -0.126054200184865
0.677880666919519 -0.867943075996457 9.593373019937385E-002
0.784832659535666 1.88474987025506 1.33110605071743
0.126621385970259 -0.340690089880578 -0.970511292402301
1.87993491537082 -5.508756345182014E-002 0.303594264397162
1.09443118986352 -0.145087419728855 -0.649240463064830
-0.746584997738356 0.630979531680573 -0.580498152615104
-0.624848647683053 0.483638478133786 -0.312582247958355
-0.406558527397721 1.31674348577922 -1.21600853715119
-0.387096781359087 -3.01119538515993 -1.59116297910118
0.789161960522738 1.018757479133757E-002 -1.27397085555237
-0.815469610401328 1.07900721389293 0.189782027780670
1.20215982352809 0.715907865867425 1.07247531258744
-1.70952361471168 0.510197255503840 -3.850727996991081E-002
0.615754187421143 0.515271326473995 1.78150557574768
-1.37046893360950 0.414053611127568 -6.944654633777428E-002
-0.130945928881346 0.746848111086343 -1.34936558787580
0.349374718253687 -0.628142170502703 -0.370528716447204
0.178510195474613 1.34154119784257 0.110900313282671
-1.16166958958588 1.28373150010556 -0.875352640160956
1.37556140323635 -0.491420059058166 2.17288795736679
-2.66090096611604 -0.224824016149969 1.62804952127290
-1.31344734189699 -0.738812114648417 0.298403982695957
-0.809157311279058 -0.143286029558071 -0.149998587617033
1.05486213150366 -1.80762576534976 1.65109105198930
-0.203284681255481 1.75269283362082 2.09310650526415
-0.842517684630058 -1.84998363632940 -1.36825732585632
2.27842281256398 -8.195879476452216E-002 2.516281944283717E-002
-2.66651418237443 0.574715825986966 -0.705254246014194
0.483776811280350 0.963833248386246 0.281511236448992
0.242588828048653 1.14778820573962 0.626665461238084
-0.924216566644587 0.255253988116124 -1.86892663722550
1.86951218562411 -1.48944445614605 1.74142289850422
-1.25116873694786 0.463136876191252 -0.208938613892478
-9.011418302916271E-002 0.387307363094524 0.604419461930984
-0.921508695884102 0.243026619719282 2.18680443335251
-0.361677660941147 1.14276988645405 0.499611411191456
1.16767759411390 3.677118520641841E-002 1.21017752538599
-0.510699630198969 0.221127701709675 1.10878088532782
-0.307584114434065 -0.311396814457331 -0.804667500822619
-0.471853730228140 -1.01442802161789 -1.91296636731262
-0.783180354332626 -0.545275127010191 0.496030862408725
1.39292674179133 0.967290699481703 0.767794397505195
-4.441820958125242E-002 1.18263874176653 2.082994447934343E-002
-0.317091553060793 -4.662612691922322E-002 5.797057509168493E-002
0.200576509084544 0.888083158444421 0.225734102533197
-0.432450065062828 -0.118723708328958 -0.369591058359704
-0.855533011373992 -0.244567055235000 5.448852934604369E-002
-0.953752190048710 0.636512029499748 1.45425215050396
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
13.6221290829768 22.3697661226437 -26.0051659207169
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
10.9640145651117 -2.75023469512394 8.36056483029057
**************************************************
Configuration num. 339
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.193513761027862
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.89150624611390 1.602102217639595E-002 -9.801080551242405E-002
-2.315833966568751E-012 9.64198117438413 0.249971031839603
-1.062830502866972E-013 1.491223501735001E-013 13.9852204307142
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.57965400713348 1.48159186761862 0.102977438784026
3.62498791167997 1.07499055070488 5.43256218336797
1.64687434031585 3.99488834299719 1.56800951511269
4.01447542957634 3.25134049946725 3.48705647428632
0.894568947163798 1.47864291061582 6.91011628154180
3.92961481911736 0.936932885921788 12.1853699163978
1.47730492197004 3.65558759040354 8.87416816095233
3.87349721556221 3.72925322930486 10.7363109331222
1.70516775330517 6.76507536618438 14.0205330284122
4.02734593412807 5.68206200950063 5.25384848953184
1.27234899491450 8.99188021246919 2.23574968678761
3.53116596229490 8.33529157434055 4.07591169858240
1.66539193002369 5.61766304551679 7.11547826014823
3.91679856592559 6.52034534085354 11.7994354825696
1.01101111221619 8.32156541734327 8.56503135753978
3.79309350630300 8.89958813894183 9.93671547579335
6.52516762553704 1.43531748187283 13.7883864844572
8.46317270857598 1.42614852775392 4.75126054346825
6.09706876884424 4.27525961328858 1.53549907132746
8.77426678163621 3.61268857766498 2.54531713605775
6.26766338993112 1.95734757946441 6.69540174864374
9.23347121770966 1.23431748421259 12.2042714781738
6.30859758098379 4.36864722472599 8.74230627771920
8.05615260939276 3.81584532654848 11.2490886792711
6.06102516310675 6.76755502419351 13.6763348763515
9.23160906272599 5.62833381944603 4.96241731283232
5.94842772824547 8.70352373521863 2.09407298010998
8.56570596049363 8.41909890738984 3.53035387962853
6.70373241965377 6.44073502192260 6.71256259820566
8.79087404618945 6.52682953258920 12.5194992264347
6.91225562500697 8.82378091747829 8.48256986580606
8.69793075662816 8.64550506194288 10.6307622586266
1.84795274236018 0.934854155641484 1.59210372365335
3.74602588767021 1.74869173389674 3.95547495416529
1.89168759222912 3.03999681577039 9.630291876534734E-002
3.84632153910141 4.09864341770913 4.79708626167478
5.39413546741405 3.43551089757609 2.69824395385719
2.92668067487688 3.68400364148816 2.37820259008419
2.25203521026070 1.47482306617261 6.05713634535065
9.57806067073727 1.90362140520273 5.82748701464643
0.394117554118467 9.55134603081691 7.49788554264300
4.24272237886809 2.38602416423538 11.4829689627273
1.00039111978816 2.11126899884213 8.43601915953431
3.64933974056752 4.87954751160483 11.8175624463725
4.91138018454193 4.12809129640416 9.56642291435952
2.38969275794238 3.57469189992182 10.1919972058553
2.49507628811292 0.864662875601330 12.9106160222434
9.87094050944084 1.14479578107573 13.7086455622807
1.55791306417291 5.55705540014707 1.12648992375128
3.89328117853023 6.72452347707734 3.98667490090465
1.86643296245474 7.98405874582286 1.09927264100026
4.00259769045489 9.18489986316007 5.37219224501311
4.65255974256569 9.11254879786429 2.93833130895793
1.99812667634451 8.77780986584544 3.67499309741158
3.02993022845844 6.32921244505334 6.36622139601135
0.558520376339967 5.08597977350964 5.87353957231814
2.39630684795665 4.10023189789889 7.60025114371728
3.37474545220327 7.11394803858187 10.3040660078631
1.13453766923123 7.11802030964191 7.43744602448464
3.80340260309844 9.27771108834290 11.5312239211138
5.31325970408769 8.09419624730322 9.11807353798656
2.41468912918856 9.00154751947998 8.97161052306453
2.90538749312896 6.95300983304222 12.9914708041819
0.402845508674689 6.90345997475947 13.1165761027471
6.77516996183795 0.768162218055656 1.39619252273055
8.31506385591741 1.96950238100002 3.11469361683258
6.04204538858964 3.05836764527512 8.914223050239957E-002
8.62585103973213 4.33757225796623 4.16987703539688
0.479873437698930 3.69097101490871 2.70397775907448
7.60003714309363 4.64241050872580 1.81602415497968
7.05190481902432 2.05920591311330 5.26437463909756
4.66833781275840 1.73433255763707 6.40641825365271
7.08106502580924 0.675805277975132 7.54333491093974
9.27932558406562 2.68246716209864 11.4783513084875
6.33694547388146 3.40534821725577 7.52541113614494
8.86573301051298 4.97678902354704 12.0570254957151
0.551885931930687 4.98177223424697 8.82007027234079
7.45450492238213 4.02705515100206 9.77108722343266
7.56634486589781 1.09904080619290 12.7033392949679
5.16400382135888 0.696827106049055 13.1874959545543
5.54383756946120 5.51559887356550 0.716580838503167
9.29105889216906 7.05091679393783 4.13433533448567
5.52435752327088 8.17540991611294 0.653148201737487
8.72098942311461 9.42300411817283 4.71300942697941
9.60489169015201 8.99094222718962 2.35488379075728
7.09840585940812 7.98458076348129 2.90328063338474
8.18114595091584 6.01604536797049 6.21940693423022
5.59188965398413 5.80180363948534 5.68474706552065
6.38360775396232 5.94884025419962 8.22187738645364
8.16802638399383 7.32745522354039 11.3161339549709
6.66889317255386 8.19027389773535 6.82110966933332
9.60852381326149 5.061466431637937E-002 11.2823700498343
3.858357900413553E-002 8.14451321251795 9.71526410081838
7.46209930424787 9.45841561579806 9.96028395338213
7.74133692072181 6.87539287678868 13.7587412102000
5.51824046093432 6.83533157160682 12.1621503984662
7.70954986360477 7.53164791728009 8.56392766696557
9.72061264185546 9.21925238272877 6.71854102157939
8.55066007433644 2.62847222318546 1.10610958773233
7.43136916796106 1.39908462344548 2.12927644032960
4.04921162771446 0.646013420781230 9.17579244080335
4.20977792594832 1.39181746062872 1.63362239366879
5.39014510470913 3.63715828718922 13.4035829159807
4.08757472966099 1.80360391266990 0.890362733798281
6.73428776265037 3.33471061097204 11.8252016548523
5.46249868602899 7.08846356324701 9.64270571397006
==================================================
Total energy (eV)
--------------------------------------------------
-768.806203576049
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.579860995043140 -0.588038772066716 -0.119459756324613
1.32384033657179 0.107552658651914 -1.30211853079980
-1.11306054593026 -0.668329735238848 -1.94777676490972
-2.05534934340214 -0.807836955204590 -0.683873113982173
0.842499842560839 1.86675630352246 1.38306869060997
3.189564338291646E-002 0.507915849008750 -9.661291233814562E-002
-0.218378814730557 1.63361504706039 -0.950337279869941
-0.768817268346062 0.344568279332309 -1.80862723059540
8.534455921709164E-003 0.535906898525435 1.28522716952443
0.751400430628861 7.727254739005851E-002 1.16777661613320
2.43635174624381 1.69745066900617 -0.862578217274435
1.59511291457295 0.699504312862151 -1.70436235158662
-1.24410253398452 -2.80839860378839 6.719588745780998E-002
-2.89006114566576 -0.217394902591295 -2.44643536493809
3.40935960941347 -1.87684119752502 -2.69302816808425
-4.236146662606855E-003 -1.41800854052833 -2.05321061915052
-2.41910014262247 -1.46052453016971 1.31546011125862
-1.01260311177605 0.679246612205159 -1.76470705408732
1.17431963196864 -1.28190482362760 -0.454716710380018
-2.50081843609824 -1.61602794635428 0.908198960382958
0.590295190654044 -1.22009693413362 1.99434655969766
-2.83984664114442 2.01246365326076 2.51860569463500
-1.62882943565167 1.74085871204380 0.589073279652995
0.328527985794502 -1.24207736982124 0.515057869641024
1.36992335662881 2.30371387610387 3.71475431789238
-3.31518649186683 0.200063706122648 0.879755778863796
-1.14071058543636 2.47763077289869 -0.509910201993815
2.30686047933528 -3.70069006876371 -1.36309555473481
0.438878426234285 3.45602822184202 -1.19166453596440
1.10503412724502 -1.15827123434800 1.94096743560163
-0.519242552041117 -2.29489996782654 -1.76880388029391
1.04327285040524 1.77701711259089 -2.76137759303906
-1.07534989416185 -2.49564021997631 0.653028193452451
0.127933506439318 -0.165034041396329 -0.445926387003681
-0.903280845336770 3.08544342110541 2.14561936143647
-5.069803328695835E-002 2.54000890074534 1.34308484209652
1.46734985997811 0.749156419046941 -0.710308398509482
2.16937473074359 0.141790337050339 0.939767869575266
-2.51876676607268 -0.352523063413952 0.908475524507953
-9.887092898461815E-002 8.963682922413915E-002 -0.538657000758139
0.378355188282961 -0.280541650049467 0.881368852292119
0.721364776656684 -1.77284624322760 1.07201009771835
-0.767348357849024 -0.558088220957488 -1.33744382334368
1.66789357891661 1.71266646173636 1.39867573779818
0.200528865870027 0.310862052828044 0.241763432272147
-0.933486044677886 -1.12936860015469 -0.112034444209684
-0.505720649997739 0.222664468438348 0.365014519293659
1.33642343490159 0.125551302426238 -1.19485419347511
0.144315230450573 -0.800330005124949 -0.802962926596731
-0.631379391538985 1.26377254398640 -0.648850238801411
-0.478071869717624 1.06331759913833 0.485269253662939
-0.856564960220753 -1.35301957100286 0.781391622956936
-0.860497526973693 -1.36563409355565 0.625094273110957
1.08679435327170 -1.00429818578997 0.615084435912007
0.183461849950579 -1.69935944732282 -0.562129566800473
3.88634829967908 0.212056189962138 1.49674694765096
0.900205356735770 1.48112738129022 -1.75071619935639
1.88912279290388 0.304698390414082 2.27531012570289
-1.09133259899812 2.64538096046836 2.00229070662189
0.511911928005755 -0.690383194098004 -0.431855658065708
-0.153801726577529 -1.29861798573547 2.61721269015090
-0.632347713623197 -0.351858390290365 -0.172119661579391
1.20852455805313 -0.115801471468885 0.457839763903353
-1.91642765205279 4.668667407277098E-002 -0.729177476492678
-0.403860728392271 -8.799021716308229E-002 -0.307451449812254
0.322248802802229 0.172702804416128 1.14909305110836
-1.81964345936326 2.98856786501034 -0.555497775676191
-0.261819995144321 -0.146425177788410 -1.89876719629645
1.75250069056870 0.459962483077860 -2.17474375736856
1.15540588280953 -0.117754739968732 0.855006555818073
-0.239501471793532 -0.612552526513237 0.523039080241274
2.44480903370477 0.348557464178334 1.49349729946800
-1.77439555738072 3.44251059098699 -1.34047107268793
-0.712098683790861 -0.129666745739185 -0.739882465148680
0.373669300975899 -2.85978159112372 -2.67837395142398
-0.940510642821060 0.477733155397203 9.133540463300864E-002
-0.173125071610686 -0.384729910747240 -0.331374884558317
2.38798762472102 0.166106449408832 0.851807267257378
2.75305286130042 -0.190773953762591 -1.48947612075934
1.22639400803413 1.14365148024755 0.978400816887778
-1.19318285232650 1.34218581372629 -1.83039043603287
-0.217663575449930 0.240463684912694 -1.04528534782113
1.10873846061374 -3.05900622718421 -1.77342220206520
-0.928773121987566 3.29742016783858 2.71127197974453
-2.40952836516968 -0.611921005513851 0.197395816628928
1.55606437289335 0.185910605237644 0.803404907760048
-0.359142588852600 -0.297247475777823 -0.520103547681777
0.128563390298015 0.125388889249508 0.199380826536144
-0.439794857544683 -2.75661986354923 1.27092490530913
-0.342566997722591 0.145046441062486 -0.289658212283376
-0.732545127434989 -2.54749619720367 -0.259535920742542
-5.732681934360876E-002 -2.04036220139152 -0.863005902207759
-2.67415304130385 -0.183873808023075 2.48914979409289
0.741891772893505 -2.264042716518729E-002 1.31782491875008
-1.61684029830578 -0.807480162642229 -0.359179241733600
-0.694781539821135 -0.481990079534306 0.498882750171093
0.711785340343304 0.958452254804333 0.940531796578518
-1.17685194947617 -0.900137571315964 -1.30883092675869
0.286515273150043 1.22894827043743 0.432146761511376
8.611775952219654E-002 -0.770553822063995 -2.208689688062654E-002
0.993496857324642 -6.816141983176027E-002 2.719274086109446E-002
-0.478140162812613 1.30557291590701 -2.45352187417337
1.85354008048562 -2.32046663411265 1.39899757854159
0.451680187015445 -1.26831081547901 2.62088886507914
0.834320434136658 0.488576572162232 0.267769685242641
-0.432182303215022 3.81184814601838 -2.55537238522277
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-6.04608560851658 -28.9308580715502 -19.4088921236347
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.68601984987312 -1.81449490488736 1.60324700088296
**************************************************
Configuration num. 340
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.193513761027862
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90336375883648 4.365437757397660E-002 -0.109000741874964
-2.273233178913092E-012 9.63600239801469 0.256612089819989
-1.081816986054764E-013 1.624853507366288E-013 13.9685234732666
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.59045398076840 1.48170700811539 5.316654991048379E-002
3.64947860989218 1.06703648455270 5.37345147414445
1.54964115321055 3.95469599307145 1.53228749355150
3.98184555461765 3.31318188665095 3.52295756357823
0.902635428495061 1.45819275713537 6.96102687145596
3.99186061421901 0.925622889473688 12.1201694931444
1.44419810882453 3.68204370777490 8.83856869788000
3.81507656032259 3.75300452108678 10.6820696009127
1.75603854765850 6.82907518862974 14.1253774454049
4.00311465461915 5.66900463089876 5.31049539894116
1.32319703812285 9.04516484116791 2.26235291337828
3.55566521529893 8.31298788943902 4.01626384892984
1.55886285382430 5.58909454025731 7.07329993792656
3.87399070238562 6.54038159147568 11.7843669655614
1.00818910125828 8.28506174447821 8.50127298606388
3.72332894735911 8.84154183909164 9.91126372618413
6.56952535966038 1.41823715139208 13.7863071598983
8.49457550593243 1.50012747239073 4.77314999165273
6.09983913209216 4.29927378809332 1.48025621253391
8.60745084195447 3.49398404309788 2.62099290685898
6.35676792814077 1.88180631612481 6.69255231429792
9.19001621716042 1.20873239149691 12.2293088361000
6.29023567574827 4.32501704166899 8.71531552169503
8.12277834970187 3.87667559643099 11.2491832554975
6.01836079088378 6.82709421171221 13.6919299248623
9.10932735678696 5.59435752434926 4.94822281545488
5.97945168317277 8.73471168309230 2.01605672922119
8.71799986054822 8.36978536891332 3.45898249371723
6.66069704921435 6.56381372138224 6.71044755345778
8.76447044297980 6.50788842886609 12.6057274837993
6.95552905790580 8.79253225516503 8.41259461441897
8.76875370339459 8.71776893712309 10.5965104072742
1.66975511947569 0.905610470101630 1.62224428323309
3.76592123463222 1.75297793900125 3.95592251655452
1.76106911090116 3.13630482757434 0.134203903849771
3.87189531383388 4.15488973149405 4.89463615716839
5.35331673140234 3.49793531581066 2.65942146838932
2.94682920404460 3.73740214214133 2.34406641274665
2.15837060557728 1.44439543728893 6.03397661395613
9.66109853760558 1.97107470202274 5.73492182387196
0.278331653699414 9.51397204587166 7.55882956537105
4.13827328080675 2.38170939986195 11.4799928326937
1.06019151247258 2.17200394646298 8.36064226301306
3.72621496044961 4.91163251018101 11.7796585640544
4.84740473897673 4.05479633984342 9.51533320617466
2.28305772484371 3.46402840291869 10.1917950639560
2.53413782391742 0.754962345981233 12.8856132117321
9.240143473436746E-002 0.988032385190093 13.7285288181113
1.59491921898832 5.50806542016805 1.11633561052468
3.81564753175366 6.73651231829085 4.02063039889008
1.86777687584314 8.04393381130257 1.15969071442486
3.91559280138210 9.10530806305424 5.41818537792115
4.69753690995232 9.01478376234775 2.98254953187637
2.05692572050180 8.77125725066903 3.71665837009738
2.95663031542568 6.23145055867888 6.34013929233563
0.646048421755886 5.19241618566886 5.80511508936166
2.37147379639685 4.08691709732818 7.55614968983689
3.47978542475899 7.19144911194928 10.3354928688589
1.07549503707296 7.11763312079788 7.55261777367681
3.86994009528932 9.24892605982120 11.5157678115017
5.33357433319546 8.31451824498786 9.14928115578444
2.40431534072311 9.00975603171512 8.97601872781850
3.03445553688196 6.91221864843490 13.1002505398285
0.415673904967083 6.98019659079241 13.0423049236820
6.79150870405614 0.807535387431016 1.34700282597981
8.33374961340968 2.03685130280094 3.20100947410265
6.06650124423843 3.08086050816264 8.993469375529256E-002
8.49126028367439 4.34537130388357 4.10209875275908
0.416333234538645 3.72701741186412 2.66087085204653
7.61575785479419 4.63441602454061 1.83934759638555
7.06268926513130 2.07768080682834 5.27034614192276
4.72081629916969 1.76926859563892 6.33280081359619
7.02167966533793 0.785081372772134 7.56870664188677
9.23524608491492 2.72766761126740 11.5232150552697
6.40452827164098 3.35382843480841 7.45050751294446
8.91090245454767 5.03288001444495 12.0000254298890
0.391326910551008 4.88735189436880 8.76005935975394
7.54621680658060 3.95993749124172 9.74550604162793
7.68981204621233 1.08504912301320 12.6220446667914
5.24423964909552 0.755576536479384 13.1196892124902
5.37603904036296 5.59700816708164 0.687272221016493
9.28179895977096 7.04803585122885 4.17307230652189
5.56199523520433 8.05059548005960 0.557297988909204
8.61033490756852 9.48527081145890 4.70864684865358
9.58707261370078 9.06419463762555 2.29581318486735
7.19684258118478 8.13201871172401 2.93230892050090
8.16699481966874 6.10016909844473 6.21606307000274
5.56638992934458 5.83069255110050 5.83095185181389
6.42711563900268 5.80685307878042 8.15980187345520
8.23013529672714 7.31881093210785 11.3038917303499
6.55561618274693 8.18770265801021 6.83953748577133
9.68603854252627 7.619658463416026E-002 11.1389440222608
0.123112098148077 7.94410767800823 9.79938813498781
7.40883036227498 9.48958311281841 9.99633336217285
7.62942294483116 6.73841958789166 13.7846775775950
5.46649006685859 6.84480544152099 12.1668629132061
7.93587886887981 7.65821514371873 8.58768750762732
9.76259570679910 9.09980538889435 6.04432468926533
8.76972475081277 2.83483943377452 1.11659233117331
7.46162614923169 1.29699005297229 2.02363153687053
4.38642823100569 0.601177499268168 9.20813754993408
4.04826901397851 1.40558104180331 0.789046586392153
5.02818206002944 3.29500868932646 13.5743309640914
3.84659428695776 2.28088021121798 0.823499940279572
6.88996949817096 3.70153625544625 11.9081117940509
5.48145256896222 7.18887833367234 9.12783206294105
==================================================
Total energy (eV)
--------------------------------------------------
-769.027680392737
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.08405867144895 0.177890663535185 0.527654890141291
-0.722599068424673 -0.143211260427221 2.80821606691926
0.706807286083278 0.656365387907003 1.41960806095594
-1.66293965110587 -0.665283792766500 -0.591820399172887
-1.16807688751367 -0.183763378597783 -0.240735660108537
-1.72400172524485 -0.247229098707584 -0.347631044552067
-0.101379347712188 1.35258801631326 -0.820402212682368
-1.87979495943132 -0.882182694657531 -0.757830479803536
-1.54555056691080 -1.75781158775686 -2.99539982404006
1.62805861246451 2.43832630579385 0.737815315336028
-0.324411302199466 0.112250326330704 1.22593129215168
2.01380571562749 0.805087402700727 1.34313350899336
0.660058826171443 -1.47280927615855 1.77230755358133
-0.130404928153914 0.103954166194979 -1.10059946034383
0.537708046156225 2.01178352042741 3.41008919897377
2.82946246329064 1.59675067503669 -1.14839358794056
-0.207627129809950 0.424819747274971 -3.04582691266383
-1.45646388594466 0.274601264000184 -0.774734564585461
-0.349093136764957 1.46818743594054 -1.15484371702436
3.51856426460500 3.05174341267334 -1.86885702935133
-3.25939303225266 2.44382751365057 0.899555638617781
2.62649224291397 1.67707119367840 -2.76903135090867
0.371510647443712 -2.03906832806546 1.20056245856518
0.102665692835716 -0.614834310767837 -0.977548239964855
0.457118143499452 -3.23933400887762 -1.33865182965160
0.207123025052913 -0.356031715569350 2.25694539963687
-0.561783941058092 -0.194209929324907 0.897309218612424
-0.162184928753684 -0.439195503045126 1.53114592714444
1.71147165188040 -0.282503534736895 0.157436193117115
1.61486559563154 0.963706563448918 -1.30588908214270
-0.989066099508428 1.69955474857741 1.15244385994672
-1.22889234532828 -2.75007417849678 -2.92001304452211
1.15121838816075 1.50955760409862 -1.20505519069971
0.141747331172208 1.40347613065027 -2.29699794441887
-0.633293949450724 -1.59372430984402 -0.254165053145988
-9.349910281242196E-002 -1.17940516880712 -1.38925634198887
1.19127229085763 0.384658815495101 -0.241141743623623
0.304508879465113 -0.162302682091724 0.611697659323005
2.52631372257590 -1.15350815227633 -1.36206302949107
0.189576201306202 4.857935157578148E-002 0.593178411680606
-0.801767291949274 -0.139164035455128 -3.56410391479533
1.00883628016967 -0.117931454297503 0.719341735941455
-1.52849682289986 -1.50295316836577 0.205896293777702
0.518482970082190 0.474514489548143 0.412900808577340
1.50624828758563 0.594864551686501 -0.806807077838405
0.721272763917949 0.136518532411374 0.556097508804326
-0.260026552225893 1.42152262006520 1.51339361638178
-0.571733625615915 0.239630376667858 -0.980936520104630
-0.115582154472905 1.54916554600544 -1.13705318283414
0.344123459606824 -0.747968279449702 -0.318958551330110
0.276377784850566 0.554863383269814 0.345810449350595
-0.448605012926022 -0.322546195224645 -0.172330009640939
0.673111728455539 -0.438501592000773 -1.65129551176255
-1.48307690546316 -0.133084608995247 -1.28143023610139
-0.607489336529850 -8.296748689967359E-002 0.840856025939334
-1.76584230990485 -0.224230463146575 -1.88755118545928
0.374948282705420 2.20764002509652 -0.984175603816727
0.117722183756050 -0.937249062371019 0.910246545643115
0.396431568157500 -2.96715349534743 -2.48099440524349
0.274060154855868 -0.526867223017525 -0.240679578986187
0.953156458087247 -4.32958135595470 -0.635269131731698
-1.25078916007402 -0.242123484280136 -0.874248672851810
-1.10083590075962 0.362412816270971 1.60604359486247
0.113926603324602 -0.416355213924478 2.18176875071257
-0.460504965050042 -1.30786783868269 0.536122538736514
-0.480551824554303 -2.75868788741215 0.396217062235014
-3.09304167306619 0.843659713017987 -0.864555272213714
0.260378178317844 0.802208988467563 0.549008655963208
-0.957011394372889 -0.206389025117004 -0.812185842718084
-0.893519256658551 -0.100258232062337 -5.005123684524661E-002
0.754502873226453 -0.800625050408435 -0.714378101459242
1.46092699219515 -0.669302606590488 0.786469308453351
0.571302819539168 -2.24313564898733 0.698763599150056
0.628482516555842 -2.46061338727664 0.248650477142158
0.148836534353797 -1.00440492117231 -0.489333075109450
0.241502937356732 0.871027848980640 1.00203537566294
0.293506125259071 0.120150162340309 -0.615716201161175
-0.272351366724685 0.585310046488500 -0.750361109041299
-4.40048105174026 -0.222419886843671 2.94604773997051
1.50118461322158 0.358792267790936 1.57878372759841
0.791911478378830 -1.98507491726633 0.551628526296742
0.337998449799289 0.132757171625655 -1.42957378572668
-1.493021558758392E-002 4.27785092207208 3.99986448191391
1.11517883595193 0.116450144265957 1.57767903827421
0.348176860782870 -0.855410744150032 9.209092785273362E-002
-1.11018741647946 0.262398959393156 -1.33284813487186
-0.766704409106351 -0.228224807325615 -0.623381639014462
-1.76758052213938 -8.925732867147486E-002 -1.82147555084157
-0.405636782442577 1.44692379395698 0.956353457720132
-3.894099190781432E-002 1.46478205138863 0.724817754904526
-0.248327807620655 -0.756470652813045 -6.561392633116292E-002
0.362223298447743 2.43154402545706 2.76982821678750
-1.38439567270720 1.28355037345909 1.286466355063901E-002
2.14627842751658 -1.13998313284414 5.957242188755690E-002
0.932560545775295 -0.289036018815696 -0.211541778885878
-9.846540396187100E-003 -0.188544873790418 0.725391980023354
-1.116805582911906E-002 0.423647407485893 -2.497492213101688E-002
-8.830221940164261E-002 1.03404193752010 2.39575819561916
-0.822165098103349 -0.198757974042871 0.264561168254206
-3.538467707329395E-002 -0.292601049247809 0.126763209731980
-0.901112009141231 -0.635441824664747 0.211780244031731
-0.812306598453876 3.29782536698542 0.333213518465031
3.55368235783583 -0.871283814772463 1.09646603559576
0.605818278216521 -3.16007650571240 0.220300039800434
-1.16383068683271 -0.386506584436659 1.07711006639767
-0.609804285307596 3.45218115704861 -3.196309617769696E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-25.5843592334280 4.21767662242326 -22.4816810076340
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
5.42743373501688 3.49514278220532 -5.54266539074736
**************************************************
Configuration num. 341
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.193513761027862
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90416617662323 4.963405410324082E-002 -0.112507580907011
-2.273665167517375E-012 9.63643251090622 0.256386439157122
-1.082297037883604E-013 1.635641923374784E-013 13.9659998073469
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.58802727877758 1.48905375221392 6.722551376478816E-002
3.64344562548121 1.09072291246471 5.38392284528518
1.53900896937273 3.99608026050245 1.52678981531293
3.98650123188344 3.33589702217660 3.52440106194168
0.921852228930083 1.47920659911486 6.97820103446754
4.00118146381777 0.919179620239229 12.1291018928172
1.43877231446134 3.66630779264399 8.80331009732514
3.80112240683564 3.74335337099910 10.6647045089825
1.71857508694598 6.85564264002426 0.181600914452779
3.99823235783529 5.68847324395131 5.30582351854792
1.32703620443650 9.06034745962139 2.29369606784719
3.56409630209068 8.31773647330790 3.97501060505301
1.54474566260635 5.56807783497591 7.08497772610242
3.87934215874397 6.55318329853289 11.7676523211039
1.00494049780191 8.28626156656692 8.51244708233516
3.75127560968242 8.81446857299140 9.89880311106831
6.58514636120429 1.41202609415966 13.7809753821890
8.47533681349145 1.52374544324509 4.77841386463737
6.08510156780674 4.31723786318248 1.46454557109608
8.57868565450595 3.50756748326695 2.62775273713472
6.38734948808932 1.88211846323814 6.68714325515625
9.20576676798409 1.21375151914073 12.2146399306299
6.29471649447226 4.30914027728960 8.70579788148410
8.12234075924416 3.88602984158195 11.2371584479232
6.03953065319420 6.82310969401002 13.6750349664346
9.10598318272942 5.60447848517624 4.96698064917963
5.97589546229776 8.72973551687495 1.99124243900315
8.70980016376018 8.35521799087776 3.47758668081939
6.66886403363322 6.56886285288447 6.72439393989972
8.76288839978896 6.49691431354979 12.6000431478399
6.95343236950430 8.80094258500621 8.43333906025951
8.78413340025861 8.71882407486022 10.5697934316078
1.68547127899175 0.928151298790804 1.64527760029559
3.75586348053576 1.78329403174325 3.96034535572106
1.74591525338660 3.11667291581374 0.119591216692476
3.86278663994953 4.15863820637217 4.88217303865784
5.35486492241772 3.50778723587182 2.65922969653264
2.95185131866758 3.72931104904232 2.36638375993671
2.15801672172049 1.41164203147676 6.04862248590653
9.66926985456984 1.96396980972004 5.73120401562069
0.266491567832002 9.54519615007611 7.63027152094732
4.14252272248867 2.38838333761037 11.4718360022919
1.05530996413357 2.18739219186090 8.35815361719265
3.73277895063076 4.88902804387078 11.7610769446508
4.86011879687130 4.03712045673483 9.49984947057274
2.27120856254177 3.44290744532872 10.1887221960639
2.53310622321333 0.763227701115144 12.9033058161560
0.109068022978719 0.995393483085824 13.7058141327977
1.60006468541645 5.53178456406328 1.09292399549508
3.82861513381060 6.73395868446976 4.02515482676283
1.86567855815678 8.05462555449859 1.17308233251358
3.90455661853246 9.08282829478334 5.41740553079053
4.68930874044443 8.97524577162574 2.97474346944169
2.04796968456438 8.75462879512228 3.71765047262194
2.93059166498860 6.20811280822127 6.34734226096179
0.611599116518817 5.24317069074255 5.71945860406742
2.38622392065314 4.11679332419189 7.55665063633656
3.48212624923934 7.22116457475785 10.2991235146168
1.08771567255945 7.10067370960340 7.53516539911073
3.86098708202912 9.22341668293129 11.4884909976847
5.33841599944391 8.32533208973126 9.13592674985391
2.37943753376318 9.01399079381873 8.99974687135724
3.01238980594013 6.91907133685735 13.1408037110175
0.443453095233285 6.96983607921549 13.0927217209146
6.80600755291877 0.802637779583175 1.31359177069241
8.33204125199805 2.05267556342301 3.19860627305554
6.07400336071448 3.08623426875809 9.717377044228760E-002
8.48393322157340 4.35465684829942 4.09320777125169
0.393568711592976 3.73255938308410 2.64472947159923
7.59501152244416 4.62519301212075 1.85238918666286
7.09615341425253 2.08424542572271 5.26898783172916
4.75082231910128 1.77282424071149 6.31008552731386
6.99461304212254 0.786461946144418 7.61469435584192
9.21826083884265 2.70626672979551 11.5220888898246
6.41177517189944 3.37290762585778 7.45523738118718
8.91189686614547 5.02725009722512 11.9807243430847
0.343118035156292 4.88404090650769 8.74233138354902
7.55153687474722 3.96393944794273 9.74778273143850
7.66859063783774 1.05108450536539 12.6141835634259
5.27405044605916 0.763894371401151 13.1025729386269
5.34702721622458 5.61232781424371 0.659832990181008
9.27940593202825 7.00112012078891 4.18164830166681
5.56382286289252 8.07915653696413 0.596873226902106
8.58690727780962 9.48891840302722 4.72131326166475
9.59533876521836 9.07885059710561 2.28493532060441
7.20171843762822 8.17165413925996 2.91088270650480
8.14954903121888 6.08733195763120 6.20487645178898
5.56670776545532 5.83962675260677 5.84093605223448
6.40670716682831 5.81698766609633 8.15723407739317
8.25332198364565 7.33609596301867 11.3244253621557
6.54031457787886 8.15832494947023 6.84381805303807
9.69781574950473 0.129107120609814 11.1506762635922
0.118700715408271 7.94706310907519 9.79012665218678
7.42290401010602 9.47698908564638 9.97730285159949
7.61094716298612 6.70759023656497 13.7681075385179
5.49054501974636 6.83513549722781 12.1854754168675
7.97956812965314 7.76404187720199 8.33930010159501
9.44538736645277 8.86376594971958 4.95864832558071
8.70610095291595 2.75893003410433 1.19896628004458
7.44640657152021 1.20156648512795 2.03691462995581
4.23268630012692 0.673670588507057 9.24002595814764
3.94180477517599 1.66155650608238 0.702662778713805
5.22326089100033 3.17631790412731 13.7655923016298
3.87180538931704 2.26628747738071 0.884927394605576
6.78742925902496 3.66586520563110 11.9314441610594
5.51420825338065 7.48114375963359 9.02109553033051
==================================================
Total energy (eV)
--------------------------------------------------
-768.745671096385
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.15368485706544 -7.130831734682463E-002 0.416141684912615
-0.706834814038320 -1.38109323967132 2.28197053665782
1.31851659686706 -0.641979715906214 1.27989109669434
-1.66237325147199 -1.01881165609921 -0.459416016010644
-2.91254359999103 -4.22542574193704 0.273995661825306
-2.22685922399499 -0.354924209819496 -1.58850435193535
-0.498323500997612 2.60459038045100 0.555360318747870
-1.40085097283231 -1.11219544042957 -1.15141587940215
-0.178430098211568 -1.80455554176784 -3.57834162321603
1.54010421623877 1.77940151728644 1.48760442229553
0.337973013982884 0.401796765013379 -0.205967498249627
1.78399012857991 0.328873580115752 3.04912462732363
-0.301632876171166 -0.712345615962949 0.738623319074104
-1.02554450638072 -0.347510570102531 -5.376274639474127E-002
-0.306215792918793 3.37659336489569 0.255439404696440
0.693161296467883 3.34202064584788 -1.97780855033169
0.208314485104442 0.658388719751632 -3.63766216102589
1.38593797347855 2.56370270975863 -8.332423130469491E-002
-0.467701330716885 1.58104185629553 -0.633498115381996
3.95136314281564 3.09736055222374 -1.96830226976325
-3.89305106031055 2.54140040605561 1.97797748829380
0.838600344289357 1.92637011723030 -1.74505917966874
0.176244372307037 -0.376268132547562 1.89118925953926
-1.51925321460565 -1.82932925199882 -5.528202774229796E-002
-1.32784577628422 -1.75561605122540 0.365475325644270
-1.38184620531544 -2.37682000566347 2.07538329619730
-0.853174828502386 0.576708402209712 1.96666272503209
-1.02328928444293 -2.04742924426759 -3.13827067985279
0.996409059922294 -1.25005414801872 2.734213726884692E-002
2.45800598042742 1.16040584471990 -1.10983144897567
-0.380569005581512 2.60122036107746 -0.121838252704523
0.302569119665561 -1.72205430220247 -1.98408318204292
0.883541556784804 0.919146195604520 -1.08350118867858
0.204503775009210 0.819148216956810 -2.02312421130809
-0.619785496537459 -0.137429312932900 0.766412018338228
7.008887076128373E-002 -0.267772352230030 -0.680566660589504
1.43263911556334 0.479209863263806 -0.616202432693854
-1.03271152343550 0.400935010876664 -0.591815877815599
3.31374219257490 -0.610280906425156 -1.89743484155384
-0.530514296386497 8.693720057661042E-002 -0.378818633476364
0.972068120144753 1.03748015642780 -0.585260101699632
0.951711188708885 -1.14949224024996 1.05212773348002
-1.33048233190005 -0.991839394749316 0.751468171382558
0.510992631126548 2.25643289819081 0.706073228557968
1.04867265208368 0.469262872933127 -0.476166867525933
0.363747169728191 0.394013520072899 -0.122402012063852
0.416061259027597 1.17336643839124 1.28433853433356
-0.872865720945326 3.458215493651869E-002 -0.409313113644921
-0.249217805416005 0.658824094287050 -0.294974264383428
0.143444638586172 -0.255633753807493 -0.801103368994173
7.587069669406320E-002 1.43556442342183 1.26109110064349
-0.529928426595233 0.696915505876194 -0.604724213330120
1.44291221229349 0.163409703074434 -2.29046534530033
-1.49751497698728 -0.156038662357429 -0.843618421853689
7.498789497936405E-002 -0.133360680728124 0.109275447700702
1.09203393557365 -0.689547813920367 0.544557574144677
0.199394421565036 1.72711574526858 -0.962162704979238
0.436022308537521 -2.61992367146005 1.86226141678536
0.199855770195575 -2.11922435403781 -1.33944304034935
0.691680658834943 0.611772258851253 1.49769785175267
-0.313687291428920 6.93256590859828 0.157883359745449
0.380290613217994 -0.509734201719465 -0.168086435623665
0.214860793088365 1.245038516707496E-003 -0.164403675802562
-1.97643072466082 -0.532632132652188 1.10150189923343
-0.712154341925866 -2.00269902087283 1.58913406173604
-0.548289997363868 -4.24838003138390 1.54293562936806
4.34806406935407 -0.551006341928136 2.41208523926949
0.163427248600757 1.08006347523866 0.830674232180665
-0.773078221741080 6.598957553608654E-004 -1.08033062290517
-0.991918131308615 0.418347156832343 -0.466322579650232
-0.664513957993701 -0.609532677133563 -0.306622798862077
1.70315011928639 -0.551699101411493 0.851629751689198
0.298748653985919 -1.60365825563542 -6.049031883379864E-002
0.293988887628491 -1.31037409208481 4.150642759064208E-002
0.429683111990263 -2.32673728883963 -1.85597488347346
0.506863459240720 1.38608463409414 1.37801271947734
1.33388341999967 -0.763273713916798 -0.918400886129224
-0.357581362793912 0.597520630376942 -1.05868105765588
-2.52117442878040 -4.969742630336421E-002 2.48506511843148
0.824586429764884 0.314189400301040 1.75545359450042
1.12400346078676 -2.21894000471060 0.906986112582810
-3.311605995573406E-002 3.93802004859854 -2.73648750315516
0.409283450434497 1.72728158568189 1.25972547385183
2.26724250919131 -2.86160213190816 0.478837003679392
-0.846926378575824 -1.37518141576321 1.68507583352573
-0.492830331597277 9.317983664678323E-002 -0.690586010499956
-0.647398069701897 -5.744696920486335E-002 -0.490220373115552
-1.98076875763914 -0.159988914179198 -2.05245613895929
-0.142692682999870 0.809128519089479 1.35922734553678
-0.165814462493900 1.56854105883222 0.550583687829888
-0.675343279432460 0.591316960381529 -0.157658896259361
-0.302767097731020 5.216496345890133E-002 0.790574234290554
-1.99227484513657 0.664935055072153 1.17420234304854
1.95293915420288 -1.35116499948522 0.488425613489818
2.14960553588100 -0.280172248949837 5.288151021813711E-002
-0.908695485641723 -2.208821896921510E-002 -0.440641012629498
0.625315135341771 -0.106025636474881 0.934187744048530
-0.755159375999954 2.14814744685638 2.65314828811984
-0.721705514826865 3.884905376798924E-002 -0.216366055595942
0.136273723446529 0.354078371819921 -0.150989035646572
-0.234183946055673 -1.03668961826675 4.374002822890297E-002
0.777281348947582 -5.43626895828682 -1.45619603588578
-4.49910012967297 0.412429401743051 -2.37844093651419
-0.718776844184774 5.43486148305189 1.88206927478359
0.692491250751602 2.694091448523496E-002 9.392084627162356E-002
0.427606216095980 -8.36217929086011 -0.613616504829909
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-10.6138774043345 22.6930692131622 1.09314234427042
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.75762890012766 5.39882674597672 7.11092907147097
**************************************************
Configuration num. 342
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.194702994713001
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90432172018904 5.479989073704834E-002 -0.115593237243990
-2.274006770523393E-012 9.63717873505852 0.255587287575740
-1.085631072955774E-013 1.636033625511858E-013 13.9645167647009
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.59582983306339 1.49330772377032 8.345383073239769E-002
3.63825575103055 1.09491700327319 5.39315962593035
1.53463383669493 4.02954977223324 1.52440402247118
3.97836195802712 3.35227414281691 3.51764818423039
0.924395549434919 1.47148632058402 6.99095825503304
4.00332219574773 0.909975337617494 12.1344964497882
1.42847592398334 3.66618824020122 8.75660125392593
3.78322528917209 3.72231114515738 10.6472300733079
1.69413703869674 6.86524957420283 0.188279598742103
3.99722782625590 5.70351626186590 5.31450859216192
1.31319594563382 9.06684995354875 2.33607793539448
3.57168568457775 8.32374452708618 3.95297339087220
1.52577392948355 5.55893480341042 7.07838415450751
3.87021123188946 6.56040792051684 11.7587414635404
0.992523299850537 8.30704042182736 8.50137010383033
3.78585448927997 8.80067276225321 9.87243089849458
6.58144684991557 1.41026429621651 13.7673544354544
8.45918052324321 1.54276179615469 4.78548085512123
6.06271853102486 4.34209011566665 1.45629253216968
8.57703568311522 3.53608714363744 2.62270116464911
6.39261637111571 1.89608960318673 6.70054130051438
9.21570051090100 1.23684558358708 12.1876558571189
6.30102739145406 4.30159120618200 8.68508846249014
8.11725182737317 3.88461792612199 11.2423212299156
6.06190569383217 6.81667898962847 13.6629938867165
9.08349696617079 5.60460819033453 4.98320215172658
5.95704652298391 8.72484530193183 1.97141708379414
8.70167462468696 8.33274590982399 3.47864280596183
6.67599084152249 6.58193967292480 6.75499218323122
8.77483556814243 6.47801818653098 12.5831581284956
6.96279258852008 8.81264659732485 8.46120505202390
8.80305968479407 8.71380486294268 10.5368685315709
1.70186094726662 0.963657370573869 1.66606282050349
3.74037714031792 1.82343082196875 3.95467444518142
1.73357847014336 3.10086293088041 0.114262275861931
3.86775889905196 4.15601649432919 4.86751282606605
5.37474730333496 3.50655504467504 2.65585609415497
2.92865734857244 3.71336383452168 2.37181614421970
2.17003220959727 1.39084814416894 6.05060480951120
9.67945642469048 1.96503011662433 5.71905422031256
0.251130308627726 9.57605240849557 7.68550158188447
4.13383991998904 2.38588649129926 11.4764114456725
1.03003433035819 2.18373919591719 8.38002318143093
3.72529492928827 4.87403592573485 11.7543397955186
4.88958868228935 4.02310691920513 9.49144289542190
2.24818695867439 3.44389777163934 10.1881648915341
2.53988823922549 0.775940417308623 12.9153165105355
0.118163075855822 0.997569837613987 13.6921431679857
1.59870225795794 5.54043152656911 1.05929314745329
3.84155994728461 6.73723560942832 4.01382013674560
1.86622112941106 8.10123796605027 1.18606703769399
3.88179839350982 9.07600671449048 5.40208300451178
4.67468010152617 8.94490840307165 2.95082572257325
2.03897592955185 8.73538522748971 3.72440052218707
2.89660345344301 6.18883499362879 6.36694284163301
0.601369638731709 5.28919062100067 5.66300603550762
2.40601147794735 4.15187487788826 7.52198155311101
3.50052041767820 7.23779611184024 10.2835496331240
1.10950838028389 7.06906842232954 7.49475124261491
3.85209799861695 9.19732204320655 11.4787636650338
5.34194464331324 8.34656189138439 9.12518155336931
2.36678273306164 9.00728479498958 9.02515060215855
3.00584102309986 6.93837918384842 13.1721609420727
0.448918763541581 6.92874664935815 13.1382902924204
6.83058915645314 0.795636728826730 1.29207014277683
8.32124391085021 2.03652054413371 3.19426868746011
6.08391342606855 3.09380464730561 0.101041647016332
8.50697482874190 4.36309965409287 4.09534655581641
0.373915118944892 3.73477819656964 2.62118404000058
7.56377604987837 4.63124484262639 1.86221499382370
7.11627446968013 2.08686901976915 5.26039084776746
4.78746716197508 1.77506127721311 6.30611213622692
6.97601940561259 0.763493860936437 7.64868401954491
9.20624511993657 2.68316500765971 11.5250457891278
6.43154473644690 3.37713447305786 7.43564831488331
8.92256756648992 5.05197108106981 11.9765892076045
0.328740181132700 4.87024993023845 8.72338094329544
7.55904745136142 3.95665050165405 9.73360421847029
7.64918890979454 1.02652532220957 12.6209049813471
5.30610345556812 0.762645679310569 13.1058694171711
5.31971367897162 5.62801598242374 0.630480796132763
9.28602934995682 6.99653442074447 4.18025848320253
5.55460412010704 8.10075237156014 0.649459363956518
8.55145112068970 9.49532794326655 4.74352247852453
9.59057466809055 9.10019771026633 2.28846183030836
7.21274767085356 8.22090283119405 2.88593425141937
8.12672504384105 6.07136242859079 6.18528589273954
5.55154003030715 5.85117389445034 5.82861655849603
6.38247292442425 5.82479001298293 8.17346309520200
8.26830034089996 7.37382288314131 11.3580639240978
6.53353485358255 8.14402062842879 6.85388673504844
9.71520271244200 0.168864242437480 11.1605502551897
9.009503935007553E-002 7.95696269977367 9.79253389392439
7.44209569068090 9.45618142248554 9.95138370426743
7.62376457244395 6.68018533753309 13.7429899972128
5.53631989947037 6.82228923997852 12.1858377272166
8.07065946332071 7.86141268459076 8.32008434789053
9.39611439097137 8.95304639277704 4.55207585124593
8.60787480711080 2.75202905605640 1.16607351745168
7.44578476016826 1.19894312970390 2.05525064622773
4.07512893721108 0.607732114951992 9.33508514689564
3.97513242077026 1.72142206729373 0.623347582963152
5.05199888940240 3.11636364356714 13.7612357466228
3.82659478880827 2.51838955696910 0.948321017213192
6.83062272199152 3.63026723052351 11.8323238348700
5.54708315355939 7.19252677759713 8.90916296366060
==================================================
Total energy (eV)
--------------------------------------------------
-767.531807140575
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.662071961205597 -0.635019021835892 0.435797192738986
0.226924833334201 -1.14311452864523 1.18697243693334
1.03942215569671 -1.77993761200993 0.805066260887677
-0.815212234431877 -0.932082607166379 -0.901746844219410
-2.87711983791174 -4.02896216889787 -0.145419837911664
-1.99211256467254 -1.01861000415676 -1.55698741806280
0.237926460487125 2.79505985723560 1.43041046546727
-0.937148259174975 -0.531489629808661 -1.10559128385880
1.02458000857686 -0.189495016306848 -2.52094547683663
0.598689460054950 1.38078480141274 1.37334964008099
0.908616191216847 1.63776302679444 -1.54041892020304
1.27239700073795 -0.109850032924827 3.30432488208938
-0.551444663029361 -0.860999216931709 -7.016425577103365E-002
-0.623082144534970 -0.351058597189037 0.668756448452266
1.212572806702875E-002 1.27519876858871 -0.433671089296109
-0.127650112744355 2.85572762553180 -1.30841576119271
1.18933772007812 1.47189069304207 -2.35132013111765
3.30362063740824 1.72664631393257 -1.17583323897207
-0.507471318455032 0.927656327591208 -1.09206742782848
3.17851532530358 1.41255391314429 -1.82275986967640
-2.84202762108674 1.17856457835606 1.61510516528486
-0.458826813013378 0.814668302219024 0.502707460814016
0.332636467427750 -0.776625550993623 2.82613931399245
-4.935541820224942E-002 -1.50241921659063 -0.755077412295118
-1.95893926814551 -0.580830603743002 1.64091716028404
-1.30521405385702 -2.03285082441522 0.981757028546084
0.483878008567030 2.12301283606034 4.32454815409909
-3.33636900033989 -3.17869870643010 -5.57634866948010
0.255475785647394 -2.00801300278238 -1.72258211267044
2.46194287010683 2.75202881690148 -0.157272740615962
-0.957217187302653 1.59962066953931 -0.753360617396505
0.277183272214799 -0.404690102830296 -7.749721109252473E-002
0.477515053581427 -0.281093530374006 -0.589754956890575
0.120062205423063 -0.532266628924343 -0.837945535943585
-0.581169014717421 1.16887249994628 1.22584297903116
5.021838026203396E-002 0.833913655410902 6.819479281039888E-002
0.466031740332919 0.532238282278028 -0.220942955093591
-1.04321924284000 0.765104632760039 -0.911801265373268
2.42322690619311 -0.400134749827006 -1.11130436912717
-0.303147091895636 5.160001024330716E-002 -9.530130745574823E-002
0.965598123294625 0.847733858726967 -0.815750362160335
1.02536361471204 -1.28882889291392 0.976175398198473
-1.14110677150114 -1.13452082559897 0.197949788613089
0.574212751008208 2.67978103009249 0.478574211534343
0.234428842827412 0.261378880323027 -3.147807788878534E-002
0.214452772410410 0.482933084213959 -0.934515872564071
0.742873318618412 0.959256489771093 1.08738616854216
-0.816793506347325 0.133019458440994 -0.399390566499992
-0.189254812973683 0.198598822975322 0.397777984148649
1.830456336359735E-003 -0.358053891835774 -0.499000520241942
-0.132103853447375 0.205600226448134 0.438486025987609
-0.295244244509730 1.24417557517577 -0.352870977156687
1.52366258194338 0.635176333170983 -2.19744795972281
-1.24216985250581 -0.185321269292659 -0.260176438979562
1.63613799307261 1.322256255010095E-002 -1.12597640459619
2.24830647394954 -1.17252680335284 1.63770521874566
-0.431992634904472 0.526086933061822 -4.461573767340950E-002
0.250704637962825 -3.74964927303417 2.15079686874160
-0.798270892232678 1.11739205644506 0.931138520190450
0.918624095251721 1.18094042699369 2.26577504517762
1.69047913430596 -4.19076297381087 -1.48899902060188
0.165034249315896 -0.723792132172103 -0.503185158709562
0.828824776720711 -0.237570408553821 -1.11147343177690
-3.01590924660272 -0.298701217960002 7.310739407471527E-002
-0.805203665769101 -2.00871731497752 2.04667568143407
-0.164150809402920 -2.68418582257218 1.00353972720691
-2.33952424681485 3.868567170506341E-002 -0.274784694527512
-0.230552860754904 0.725290121596392 0.616442761002903
-0.542374250177269 0.194147949471824 -1.19531645953770
-0.554969161788391 0.839592161134847 -0.344588899275758
-2.64229639790428 -0.108953102953382 1.27658998024348
0.638062955752854 -0.833841835227956 0.444364033118700
-0.126343387510831 0.184956048264850 -1.21596822043973
3.338688001100586E-002 0.795506881071774 -0.655625301337948
0.520514493333668 -1.89409560348703 -1.77856741453978
0.194804268084072 -0.951894924888620 0.208160635923434
1.34984930639909 -0.670189214124895 -1.20042388815604
-0.210483209655162 0.750356313400627 -1.08797553381219
-0.709574852549028 0.163767821312315 1.52586558700785
-1.22083774278636 -0.158965279774644 0.715840515466715
1.28070584528277 -2.24422551597146 1.18035194884545
-0.344160475001453 3.90401926314460 -2.95601813558995
0.298584650299922 -1.10022047217155 -2.68210436674850
0.358915303945954 -2.26869919987495 -0.604061782740357
-1.20803484357321 -1.54115729430352 2.24073814228295
-0.827576597339978 -0.348107686170908 -0.595481476088949
-1.16509373690902 0.127937156286345 0.432515637371493
-0.746003693469197 0.281588000943821 -0.936381793989022
-0.261501568737197 1.16337043202144 1.51765585413220
-0.149888353246721 1.55351727028400 0.171650970537800
-0.582537782612462 1.22791111784138 0.179993990126666
-0.643342807489364 -1.77630627477995 -1.01616865003611
-0.620612332248956 0.122244797758468 -4.544307109058052E-002
1.95542329881658 -0.949559801067403 1.42468877203547
2.06373735130425 -0.220025904057458 0.523097206333633
-2.13700310203960 -1.735487033195084E-002 -1.32707491310091
0.365605989682431 -0.286066247711719 0.656064317928963
3.46864859510764 3.18508256567809 5.99447787814053
-0.443558125264468 0.226642943308854 7.814753041031049E-002
-1.577704707731096E-002 0.305861690719023 -0.481379793763763
0.677802699007082 0.255686357867817 -0.667550903391966
-0.341651888087998 2.54304369083416 1.14062115084704
2.34989795822074 -0.107386270949962 0.258655433959892
0.331787745277215 -2.61667860220356 -0.876415394793509
-0.459111342686077 -7.656957846909047E-002 1.00823116097276
-1.09107429558735 3.10511632979848 0.852345821110269
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-7.24569465671163 11.5434622616166 3.09453360706947
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.41898724975702 -0.897624930837770 7.72809735273995
**************************************************
Configuration num. 343
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.196403666470919
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90274201006051 8.284531507659128E-002 -0.134995528546197
-2.271033831973606E-012 9.63424065838980 0.261305706137488
-1.081062799166046E-013 1.580667327029384E-013 13.9597347104120
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.68657575587417 1.57075369520384 0.118889643815943
3.61939522639485 1.07892403034298 5.41200088235784
1.55811321498937 4.00181016629802 1.53711075071752
3.94123887725190 3.41636193232150 3.52130001441813
0.823102304206998 1.37450965620492 7.04307105502562
3.99524426648164 0.881451952372429 12.1785956990190
1.45452268435721 3.74312796655730 8.64773811042362
3.72383351050955 3.65459750605035 10.6240350767467
1.72890609877940 6.92192657075817 0.166774373137126
3.95394653397436 5.78004041691832 5.36160543054769
1.23504623059577 9.18828058334999 2.35842637945694
3.57797477072750 8.34144279712890 3.98925020240858
1.42913887141252 5.54762371012599 7.01561963370239
3.83768605405359 6.55685215245924 11.8026504361422
0.926325752159703 8.36473317329323 8.44916057001415
3.83647840378397 8.87237817769246 9.79087290711073
6.58516353925893 1.48371339925510 13.6932227922719
8.49399638209112 1.57079291790468 4.71842956595821
5.98544567081768 4.43565006615091 1.41639345520477
8.61382473950205 3.64398821899222 2.49197519456344
6.35030635396339 1.91958272515948 6.78202380974584
9.23329100113925 1.33390057691846 12.2070263113595
6.34271670376843 4.34626439317828 8.71300593916888
8.16105751427882 3.82576719019613 11.1591377617762
5.99631083898603 6.84863199906339 13.6847582588289
9.05909681514403 5.59824071718461 4.98058506240399
5.95689683451263 8.88465932369095 2.04582165362057
8.62402168923821 8.24901139846613 3.42193508054043
6.59752385984047 6.53050043584796 6.74469403795367
8.89010699855812 6.54670631491524 12.5642368189245
6.91855355549972 8.85444773954145 8.48267616650764
8.89825255670387 8.68899723671525 10.5562224504685
1.77536124066400 0.969882231099222 1.63923015127103
3.67385420120558 1.85999911947129 3.95194602613924
1.68112670242875 3.19860816138207 0.138602041649480
3.85053475282854 4.29804346003185 4.86384346862248
5.36473687256816 3.66840440225680 2.68032361270186
2.88602753260432 3.84085647348478 2.41215576011597
2.14577514321672 1.27130213104540 6.15746899452326
9.72261612189686 2.02563364810016 5.69454325112882
0.259798043021071 9.60033337237075 7.70424642808215
4.12744632313659 2.35536580633572 11.5027319427749
0.854979971929811 2.05921866764362 8.48324738740795
3.76145064701539 4.86982955890395 11.7160495997124
4.85752299143166 4.00858235210635 9.47422352882171
2.21091248522534 3.49216059553510 10.1036287309391
2.61977473312691 0.883685237625394 13.0274856169013
0.214830480798654 1.08333425667099 13.6722733805753
1.66120222514630 5.59871462279738 1.13047394492531
3.77660686215013 6.74169147706901 3.99721226336554
1.95206834300597 8.24629876814656 1.13084452817078
3.78434254599716 9.21138464962671 5.31586294306075
4.48000599671398 8.95268977956001 2.76341582744839
1.94746489659542 8.65673356677730 3.75776379894426
2.91556382143318 6.18487440498832 6.42643313687530
0.649425969131842 5.31119901180091 5.70747177381707
2.43027971771938 4.17169042046517 7.42187729171742
3.52198304196864 7.12111945306411 10.3155298155787
1.12393644385827 7.15255773703034 7.48718445694842
3.84991788871644 9.13124133721149 11.5546860059182
5.36079356842705 8.30081472760451 9.08860201334716
2.45489837676822 8.96415970029571 8.87096413588075
3.00804807150211 7.04423141912133 13.1596659023555
0.346406789367733 6.94086470210667 13.3465813882934
6.73277380302871 0.758060137590618 1.39670002847452
8.40249963174011 1.90315310947604 3.14937693249811
6.08512741803573 3.10063810813725 0.210871161186408
8.59077168354600 4.29278470426660 4.09538436851799
0.314960312516742 3.82569267205127 2.47636097360291
7.41870200908784 4.83446586522989 1.89918217845968
7.08848618583917 2.02577353224513 5.36578112213699
4.82356949621756 1.60626014986156 6.29390614379111
6.90818766006052 0.795910234825644 7.70643933599137
9.33985859013720 2.72639149999752 11.5020705211499
6.41811134559804 3.40606864078960 7.38062692737359
8.95685287298627 5.09978353059347 11.8090251335477
0.371997972663177 4.91016190711550 8.40330891155907
7.62746467048073 4.01330739504240 9.60784008027324
7.70148826593864 0.940206636486169 12.6787708492951
5.26538535253830 0.789115121425214 13.1473090103375
5.25468680593389 5.58671768976201 0.643500588013408
9.20712548816089 6.96021175339131 4.06242198032968
5.65348954746963 8.13701986840873 0.585086876165579
8.53907492987109 9.48852651287740 4.83266242678480
9.49862635401917 9.08381335572776 2.34651121349847
7.08614533667092 8.17527808394970 2.81426464684808
8.00059846459487 6.15258591655597 6.10664798179623
5.47332228351436 6.02385317939587 5.83884044011284
6.35165819148604 5.88272035436496 8.35696912926301
8.36564942660010 7.58522907760283 11.4648519927867
6.59952276502846 8.18763888633072 6.83087839496133
9.76146553866799 0.173531359914830 11.0991058753606
5.401801487522007E-002 7.92019023327338 9.62184316888020
7.66238325489292 9.50506124310869 9.93362827579100
7.69492552152149 6.52499389934829 13.6660048090497
5.51897369694052 6.80985982645727 12.1101283359093
7.70417737846201 7.55441264299512 8.60119006335843
9.53131561758625 0.164413662282983 5.28764942525863
8.42469183249960 2.91174261025641 1.08325945704829
7.44999416080401 1.25398049532887 2.19301788511012
4.33268704275640 0.529892455481214 9.13070082222167
4.00009995621518 1.57682380689038 0.921025829807578
5.25437699997932 3.39165144656646 13.5806539391052
3.98070437597708 2.47323362318942 1.22107065663098
6.98475046468706 3.46492256734220 11.8628059076776
5.18477818062368 6.79776335962612 8.88903801767191
==================================================
Total energy (eV)
--------------------------------------------------
-767.721643147652
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.883797169728406 3.033070853025649E-002 0.593323085122426
-1.44448685675102 2.59781252574816 1.20503236553537
1.37343230847464 3.34014109552768 -0.738064560186328
0.169548395173394 -0.703671022857325 0.562124474920352
1.12287078519116 1.07550590621779 -0.156556643428849
-1.67554094050508 -1.32701291518899 -2.52443351826820
-0.308726414937908 -3.08395843908575 0.733053633677339
0.788465515431616 1.41185105031420 -0.343821003324476
0.970435895929660 -1.814161532054378E-003 2.02275700186968
0.409280061078913 1.78080038308432 -0.465833639558709
1.97628755660917 -3.41437652354750 -0.703979384012899
-1.78112132429378 -0.109308820882447 -0.168816818938192
2.78121432444497 2.44705653297040 4.23284638795736
0.681707130613505 -0.585497367369341 -0.952383073548328
4.74953400074054 -0.447044385118969 -0.584756609477231
-4.777911404095354E-002 -1.57192316912393 0.615506454004444
-8.565128004897882E-002 -1.02392819677607 1.37232174338880
-2.00205743215891 1.34492325978127 1.19142538865691
0.767658521575302 -0.940844279012132 1.76093340621017
-0.865960915684446 0.184866157388229 9.155944739013090E-002
-2.16118280222312 -2.279100881533680E-002 -0.434215926924393
1.53886026768829 -3.92726410614130 -1.79809824448819
-2.51463423570088 -3.51736472118213 0.892848619307833
1.47391998621568 1.33540811966588 -0.885260357291549
2.24331473644223 -2.06354926503541 -1.37737719547773
-0.288531473578441 -0.611807021521477 0.555480997868379
-3.64285434223991 9.307621402488175E-002 -2.47662884958919
-0.664808150936447 1.89220505387130 0.755924153638815
1.52495754910342 3.80563132950134 2.33304152163873
-1.66887066068561 -0.761408233981970 -0.980441501418987
-0.267280215730907 -1.48167276050569 0.368282237010003
1.32367652888375 2.63882105322884 -3.17241133659896
6.060841447152893E-002 1.80796513032713 0.458766469731929
0.220544110160519 0.710977046257152 -0.116284552687227
0.190606490605491 -0.613952150877807 3.250791795225524E-002
0.138602239257692 -2.23141192447582 -1.28060614579561
-0.938379764700695 -0.470842365353483 0.583678957142709
-0.142835494508877 -0.298877495273335 -8.916731249021136E-002
2.15341412639005 2.218518273338480E-002 -0.896994870787803
-1.12806719560393 -0.689358612844491 -0.958275874403055
-2.22597071689601 -0.804953869565108 -1.83871922058061
0.581459010828314 -0.615752254928624 0.107842255363232
0.548683780789990 3.58929892433448 -0.126473626647521
-6.573343218274004E-002 1.09747350826851 0.707352179597200
1.08018898549825 -0.108008405228140 -9.155860293911987E-002
-0.267659741565583 0.402160339162890 -0.774121766621185
1.10739520956512 -5.726845518079474E-002 -0.241916333146169
-1.29371374281022 0.131987144596895 -0.140260393817602
-9.214054007365055E-002 1.982258009956587E-002 -0.474622049469794
0.506338219973146 0.213465079240485 0.306899303423760
-1.71437985732491 -8.248292064325197E-002 0.727683955208120
1.12630231717916 -2.87912112157565 -5.346790022854572E-002
1.99433634547762 0.530873458721056 -0.706210901145627
-0.480922672418940 0.568360043807930 -1.31684190338075
-0.285576787777515 0.830929628630869 0.271837953499581
-3.02036276470710 -1.22405295987399 -3.49743096762026
-0.436226725120753 -0.774569767644787 0.347089925729438
8.433076610329129E-002 0.111369027224750 7.832561677064852E-002
-0.615033271389277 -1.39002953247937 -1.15031554312040
0.545675537106601 2.00832429663837 -0.361714754197610
-1.01145357671841 -2.98665118724106 -0.101484185773628
-0.840536531675201 -0.349745946227358 0.243529505275388
0.669410299861635 -0.884464914756251 -1.25311117721421
-0.205299143803182 0.307318414794304 -0.392839614105957
0.255235629507255 1.17659324693851 -0.317337471227953
-0.431168170250877 1.58396620793252 -2.23871499787896
-1.77460031266545 0.659974561573671 -2.16818602235095
-0.293010533267711 0.418250300136979 0.212621717422698
-0.953189139146514 -0.485834808501148 0.105333579170036
2.64777255497504 -0.683645506631071 0.729658395514310
1.46156061390067 -0.339334217198108 -1.50456810650482
0.102989352630511 0.333376967052676 0.960202386551789
0.213932322295673 -0.159372877012105 -7.021047443422251E-002
-0.738409357730831 1.31576614283837 -1.10371062418065
0.127097903243175 1.12603760298116 0.838308739600891
-0.314721221126127 0.205636687357615 9.496735612772461E-002
0.128889554031503 2.626854667420752E-003 -0.298200159445991
1.23357878426891 -0.379715114761457 1.74453352842110
-0.384980093079391 1.09930634867231 1.01739784776017
0.771152453563275 0.468429815371451 1.07907178279755
-0.212589150836247 1.08205654784886 -1.41938446371355
0.121756853036247 -0.177650051679875 -0.934404542467641
0.547383792189773 1.57991753948199 1.77196399860393
3.03702875352170 0.287565169668174 1.53399063048105
0.489197618509334 -0.337250762840251 6.255791316171311E-002
3.02413567581593 -1.35076891461390 2.62558011375532
1.65563960885280 -1.83094848531131 -0.661706366538053
-1.69677229031355 -1.22411927486201 -1.57184641402029
-1.08306469024617 2.19205073073152 -1.78249074483943
-1.04901344998821 -2.45184270965223 2.20513256606841
-0.413621098355895 -0.741443862856929 0.239437174963548
-0.213232915920930 1.58706098040110 2.17558517766995
-2.35029513606227 -0.332792782772944 3.73708662428131
-0.480653059165995 -0.390176183646156 -0.384400448386475
-2.51100628216565 0.390663903480107 0.938625750868689
-1.16091172630963 -9.080092572730870E-002 1.83478885275608
0.429688211760819 0.820655301075924 0.458416851551740
-1.88233730081518 -2.51517676055796 -1.19304797762647
-0.126638774333564 1.422571642046610E-002 0.381806452999556
-0.136511437919227 -0.215474448555072 -0.464236165109203
7.262505603137195E-002 1.44853507252021 0.171071555160503
-2.276165283974728E-002 3.57954088048315 1.30077714881497
1.60935466038456 -0.842253931447412 0.542579372622300
-6.473496759017447E-002 -3.77597543422740 -1.23289341752400
-1.03604924001872 -0.273824241655391 0.768327456149069
1.58061494671098 2.92628605327850 0.325225799360779
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-5.69300300723788 6.71882546201386 -12.3632048541875
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.72986766496975 -30.0017186005886 9.14186527623147
**************************************************
Configuration num. 344
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.196403666470919
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.91082951567710 9.575586223198282E-002 -0.162024855112218
-2.271446119744283E-012 9.62750060578698 0.263108898724493
-1.080922571559570E-013 1.605511547725604E-013 13.9579081764861
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.66751843880863 1.62339299240221 0.141763161981602
3.58626913667748 1.17985153940496 5.44896768252931
1.61300322368447 4.06277126033062 1.46686785649992
3.96920970309895 3.44303925506532 3.50633665600388
0.751193473070257 1.46835952972439 7.02047288837338
4.04488561875614 0.873652670015341 12.1098867028052
1.43650318939124 3.73418302256717 8.65261771592929
3.73120041388802 3.68521600917846 10.5885329585751
1.79298701776692 6.92849632702918 0.266971893344852
3.91749721691558 5.80949325696405 5.38214540487987
1.22595081172119 9.16817953832995 2.31185870344912
3.50014702730415 8.39260473755706 3.92161704506607
1.50192175901478 5.59625109660798 7.09587412075985
3.83938653248638 6.47670951081743 11.7338529186948
0.968861612525703 8.38691443255264 8.44644781679606
3.81245036257025 8.82765655135593 9.79348437102089
6.61953744685915 1.50882622782625 13.8464072923715
8.48011633366157 1.56909747159377 4.67545039813772
6.05811959960530 4.44569066528328 1.40775843967188
8.55561349940083 3.68903740525431 2.42215634696899
6.29846069136929 1.95034434379038 6.77289496778748
9.21834764931880 1.28679114911259 12.2245012029348
6.32277900264570 4.26926418533534 8.79427424136357
8.27440933429843 3.83799784516992 11.0436964232731
5.97954173807532 6.81729408568692 13.7638210186778
9.04169569473880 5.56692797016508 4.90848043389534
5.87242898685317 8.97490358222422 2.02710151865739
8.55117770107415 8.36325625909610 3.50341002089087
6.65375498615387 6.68181677681971 6.69841815844648
8.77406976013955 6.50409298802597 12.6138216820357
6.84859893232136 8.88229827535901 8.56992012504992
8.98319049158265 8.73697841383494 10.5718516815067
1.86387485282490 1.07595550601991 1.72732067804742
3.74427326231078 1.96408050068544 4.06299007106233
1.68881309955479 3.28448806806466 7.700554187897182E-002
3.90667409766833 4.31927407702737 4.90577283978477
5.36449767436267 3.86053641115164 2.69270402339643
2.81124384534530 3.73015367840885 2.41551689745468
2.23249545324275 1.22387314747059 6.25735219709354
9.77080937173121 2.13028411394567 5.62737309155196
4.923796105489471E-002 9.57633665442230 7.61829164674675
4.07217824656809 2.31321968468721 11.4616394411583
0.776814853811877 2.27176450297876 8.46334481923722
3.75959722072208 4.89441613551844 11.6860862045584
4.87062961659279 3.90536377971047 9.42016580526644
2.22568400244898 3.54362043162701 10.0037945486873
2.76272028924105 1.02622682248286 13.0731018264562
0.252363343250644 1.19714565038881 13.6544916822247
1.77182468454135 5.64476329383871 1.20975415549147
3.83906391441357 6.90305775115763 4.12917075049451
1.89092931118068 8.34509289037447 1.06941018601218
3.83658850472013 9.23188929733180 5.31673629020017
4.44910321481074 9.08454325253643 2.72395126280008
1.85993849837244 8.56929128340736 3.65396891986023
2.90379889151311 6.26023397612297 6.58052717382521
0.598666264051920 5.27306657882268 5.64705750325455
2.44285551014609 4.11029057452475 7.41028992353389
3.51453429280366 7.06861811309635 10.2887149164298
0.909715522222124 7.16402994324974 7.37606070688361
3.88797916615531 9.24983205288043 11.4318626349437
5.27085246173397 8.31736843562182 9.11281278218499
2.42312353629402 8.89577491500449 8.86136116156622
2.98827209329172 7.06482765138574 13.0193227437809
0.229176258649341 7.00818844295706 13.5107941977842
6.56945146026704 0.872197908083940 1.44549794878605
8.39636938241641 1.95172942898545 3.00402705531310
6.12900298470448 3.21991605353329 2.755135862495491E-002
8.45255192538419 4.30950411330445 4.15315145280706
0.282552410575247 3.91585905790733 2.40702658571571
7.48872306670389 4.94767313579420 2.00535082125938
7.05698249530731 2.01739064458866 5.34747520061278
4.78710831249370 1.65306428056198 6.38763627481823
6.94644366282675 0.816633435978576 7.75101350153603
9.36382148368765 2.73366749004870 11.4353803623608
6.27151887968115 3.39147893254733 7.41770083629495
8.92444535917690 5.17819339116180 11.7221978059129
0.453182182371383 4.95038409464810 8.34148018336541
7.67624713256122 4.16385007399473 9.58375341737153
7.70624121462040 0.975868725523252 12.8515095301498
5.23106905294462 0.971948785716434 13.1608577239056
5.32124819322723 5.56832094244705 0.575041969966352
9.02508176616932 6.87587776330653 3.91771499137351
5.74072317704718 8.24255154017648 0.621794568936585
8.54060738766527 9.41827543977377 4.74284750175034
9.50588776764376 9.04674362286637 2.32328044261305
7.01323658654073 8.11587243966056 2.82757453081428
8.00578067835855 5.99422360927795 6.14364780651935
5.41122804804442 5.99418088608718 5.86889945832997
6.40888042368384 5.95250052584430 8.27146058285389
8.34088665569952 7.59317272532249 11.5312463287002
6.66065811315661 8.24450289209442 6.92296376916895
9.82261604577587 0.210246057444949 11.2081158290864
9.86634855011037 7.94806319223508 9.46614982366203
7.69495198859605 9.55018525770426 9.87092025860410
7.49956821091031 6.59511928560483 13.7350161994819
5.36455641767058 6.77005123709421 12.2579358169620
7.79799995547364 7.69739230656694 8.63137435668692
0.642290194271806 7.01403296772134 6.24425648963839
8.40647834824010 2.99208692643973 0.918881840338955
7.44313107023269 1.42132743891300 2.35544574834909
4.22924474429166 0.626145224736002 9.25873570775734
4.11199185464381 1.24659422117393 1.24633969968118
5.44559665472517 3.40569016956034 13.1728451200021
4.11983688201995 1.68797149937021 0.974722211440731
6.90103003683685 3.50587932934361 11.7773718911704
5.52297029989904 6.66436067161161 9.82921003407026
==================================================
Total energy (eV)
--------------------------------------------------
-765.892993780242
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
3.32879351905440 9.165101516519172E-002 0.546706388137093
1.39622423067186 -1.53962002769881 1.10134089937394
-1.56549168483784 1.54205240992328 1.40812192434752
-0.729030422382641 1.08638599348389 0.627348447948870
0.788649426421662 -2.36901854607414 -0.181758992037864
-1.49351276207675 0.218708730394349 0.534183817944931
1.09216036840006 -0.862739198464852 -1.79435424147796
0.390355846153264 -1.15095403566188 0.344293767657501
-1.25773508550487 1.29557001000338 -3.04144417887361
0.707238104847368 2.59044332611014 1.35301700836663
-0.312252964404185 0.489209180421828 -0.844889280263334
-0.274689490696930 3.53049986521058 1.40590281066087
0.719058115161216 -4.76432247924224 0.115136691413582
-0.341065498219373 1.71224422557963 1.54445613846161
-2.74799384448474 2.67942801985044 0.453110369786189
1.24022173196576 0.210417495109947 1.444814577981463E-002
-2.95487788447164 -0.233302257746441 -0.234922986083035
-2.893774585195908E-004 -1.94808637719117 1.63282903821548
1.42453154186385 0.336647528355927 4.869922923146026E-002
1.78516171841499 0.985183826622158 1.06308080324122
6.017858817635439E-002 -2.18284745182873 0.917038331712743
-3.864212259731987E-002 0.372742679286486 -1.11382512939895
-1.66826431226002 2.49027152494344 -4.23101701992475
-2.18185297527235 1.10633830930328 1.87962850652826
-2.04385517070153 2.43989622261822 -0.873761381025669
-2.82170323671670 1.07129084741113 0.615055053673324
1.18065693165920 -1.63442359640759 0.550503860129240
-0.678701553526810 -0.113457036205504 -0.519726866664015
-1.18796339808415 -1.71037881108731 1.43816868392728
0.338385776054394 1.87033095070961 1.22265079943076
1.05062056735793 -1.30848663091740 -0.885712844122427
-2.88103457934205 0.554787871844382 -1.10958992351114
-1.63170888512312 -0.519702671283296 -0.711575834050270
9.103331951217411E-002 0.222796822686063 -1.54974600446195
0.170987001903301 -1.17014026201340 -0.282980446718242
-0.850944531599597 -2.00965532813204 -2.37845630008983
-1.36339231116114 -1.58925873873887 0.873413006994302
2.02016734540553 -0.559691486939243 1.31312608793668
-2.37109775800700 0.711719735382345 1.31573889479542
-2.19115331061309 -0.225999387684662 -1.88138597082012
2.56757756582453 0.327366011260913 0.734907178022395
0.455229556133773 3.16410189781722 -2.22637916910737
-0.830097780610067 -1.35767991871277 -1.62280162327933
-0.172977010936672 -2.13584856354765 -0.181368849725736
-0.288228460176492 0.265503890785817 1.56894174984799
1.18333924652401 0.372106043293687 1.98049555267399
-1.60908538713294 -0.222080464085927 1.04745971150921
-2.29615467218752 -0.739868080435199 0.309734825649441
0.499461331547191 0.765300735391713 -0.392047600795843
-3.881072213944483E-002 -2.95818941692722 -0.199209757272984
-0.153250963504500 -0.868482636839113 -0.186531739914186
-0.389700207181031 -0.597987956950552 -1.18518563425363
-0.764769274318982 -0.323955620497216 0.739493962512024
1.48105852903325 3.864156756265068E-002 0.716744615481001
0.868742685668655 0.784019452046001 -1.65052478475839
1.95132052338180 1.12066842759231 1.42942185729878
-0.747709494941017 0.183843918128017 7.953379579788331E-002
0.103951600281403 0.698675520380997 -0.637020478210701
-1.30937133547062 -0.703392444127508 -4.21100934709370
-5.177304543906767E-002 -0.862717637674769 0.234341081409145
0.952339914341616 -1.16808717457001 1.12578775277439
-0.269788940152468 -0.527666243985898 0.103409142870346
-1.97890588945813 -0.813870696397995 1.53138163718389
0.525074738475656 -1.27450124332718 7.286732608746295E-002
0.870555000352920 1.04213024250068 0.376586394909652
-1.66532119439222 0.651617343612916 -0.347428442435922
-1.21301910345644 3.684926953335597E-002 -0.905733962674798
0.175846721771944 -2.37713232589125 -2.15611876009332
-1.06465468937297 -0.463779145206408 -0.559011291692099
-0.170017657033296 -1.36178855986669 -1.23604461692829
1.87199776457001 -0.398616363561057 -1.68895953199237
-1.04934286220549 -0.256212541804641 0.221889281039019
-1.35311372330726 1.89389570715743 -1.78578168833256
-0.267565087191729 -1.18976614653330 -1.858880906132424E-002
1.07230311845500 1.56995680679680 1.27806403435241
-3.028209602403284E-002 -0.848311344710254 0.403935366587021
-0.688574434845737 1.60960358499706 0.464589007554753
1.89612483313457 -0.943118194107478 1.02871604249565
1.87022342793837 0.444446091884528 -0.740894007155738
2.70759692423480 -6.144947653651080E-002 1.03785967286598
-1.44809689375948 -0.391974430301432 0.730247501586888
0.549680307452722 0.736373522732549 -0.259368837221400
-0.532145144841193 -1.15741810496509 -1.43325520930945
-6.131280555025832E-002 2.60381382505412 0.312601545236880
0.549463896308555 -6.412475045030927E-002 -0.242386313150171
0.713152677148551 1.17309163269862 0.771991371245933
1.13676403897991 -0.229504747412978 -0.729049290206524
1.90365467170287 0.939321641084667 0.577431043850993
-0.901109840106856 -2.60118539155832 1.31903718880024
-9.729241682368814E-002 0.909646641664789 -0.263433360348948
-0.828752627261709 0.535121182937211 -1.08273284858240
-0.304217814455130 -0.936111530510129 -0.417203945041336
2.14059976149100 0.403023416450545 -6.150520486714233E-003
1.86801759499596 -0.491565759875662 3.28378348280250
4.68107824449830 -1.20723340185524 -1.21393083376774
0.758387101895134 0.481593530646145 -2.542139789672758E-002
-0.363192764777430 0.285021014059210 0.552255464805394
0.107153680240448 1.62358140633341 2.72157489996626
-0.414923315775444 4.975781972291136E-002 0.850795815445189
1.39959669820996 0.355973195540830 0.457400168166689
-0.320970835674934 0.255563037955255 -0.674139791058483
-0.434031792723021 -16.0671885371082 10.3811655769884
1.50361484776949 -0.272979482287798 1.95814171399842
0.371482000815359 16.6084935106974 -9.86231329131867
1.29336729452574 0.167933535712422 -0.521635492062910
-0.109606910564463 2.06500039314465 -2.41132793343803
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-19.4491708620708 13.7450673582998 -26.5182619292582
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-14.4943766739262 -24.1511063570506 17.5394386185663
**************************************************
Configuration num. 345
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.196403666470919
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.91000246060247 0.103323376729587 -0.191730402693520
-2.266716146797141E-012 9.62354282580022 0.241054813508427
-1.089573266092808E-013 1.655897857310758E-013 13.9659364470613
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.73752010426097 1.66187587152007 8.747694212352297E-002
3.59041020374139 1.16019684199239 5.42446803202922
1.56754546686333 4.21681952211790 1.55067858820499
3.93695229170495 3.52741836484285 3.43848474162239
0.746186442620262 1.44597990562641 6.94482308465618
4.05623917522247 0.913211863350289 12.0493670730562
1.43781302205710 3.73049848863316 8.61482358233963
3.73478878371560 3.71156339601914 10.6223632842746
1.68255500346928 6.94734858788796 14.0393006461606
3.95667141602737 5.88709970836559 5.34984277049468
1.11170562317504 9.17912342138343 2.20844253703618
3.46599518256072 8.51947806001449 3.97919866273142
1.56532163411499 5.44127874267812 7.12335931264493
3.85091484631941 6.56324026531514 11.6684009357007
0.818924193818483 8.47904231412679 8.33667557119442
3.82519372836945 8.81437659307950 9.72358335678285
6.59775924923331 1.52886425628789 -6.241497717560234E-002
8.52409421857346 1.46251447489241 4.66540646477009
6.09526029451039 4.45840777336172 1.45152320213265
8.53136774064943 3.75599590605015 2.50678280794642
6.29886393602275 1.92738255577472 6.78311289632263
9.21535664024180 1.18799151030898 12.1258810357211
6.23094145995197 4.43473321620299 8.69185922242494
8.23032930014159 3.84514252941548 11.0994032252557
5.98640155270736 6.81111967395201 13.7843690399749
9.01163487299538 5.62978778921263 4.81112845098474
5.94974681102233 8.93198258332490 1.90888380993784
8.49714977233470 8.37945151402798 3.48974838064978
6.71321829976332 6.65337104407521 6.75380114238573
8.71323467150902 6.60007605164316 12.6117288060142
6.79461273161706 8.90948243977217 8.56456989357025
8.86076092513175 8.64550108399949 10.4643282074543
1.76409786473086 1.24465469200790 1.89518488799807
3.83429149781020 1.94032062682777 4.01508033338024
1.70635155764461 3.27548672619648 6.723950447352568E-002
3.74934010140774 4.32584956700137 4.82603818683244
5.37992119675094 3.87726290687813 2.71719834438232
2.77032628922094 3.59827941187967 2.35565768521142
2.24030854280242 1.24906076643795 6.28972442375889
9.66650399759340 2.13377240736490 5.46790638448725
0.162578458996252 5.734473115568327E-002 7.36730960531442
4.16320182439907 2.36225579728681 11.2779050320139
0.702121564962565 2.26425751063226 8.27679423418143
3.75356570824699 4.84076887161428 11.7850378460670
4.90020621092056 3.93636108860176 9.51813172477799
2.21790266670857 3.60864305602684 10.0538680220025
2.78148757434066 0.956287003057413 13.0687115000133
0.202421609602759 1.14315097376758 13.7164374583618
1.85281798261427 5.80129196584594 1.22569560252203
3.79852125177499 6.92679790698981 4.13730234042570
1.77532550232035 8.34743884089020 0.870143165713189
3.87559794229489 9.24752691341022 5.38975596914346
4.64938743026738 8.96913274832574 2.90585661964585
1.87420494991938 8.60060155102992 3.52353943383025
2.92097166894736 6.41412942059906 6.50334525561329
0.640430412225280 5.37140832392328 5.65928458746143
2.52156891741780 4.00926463733456 7.35490794043874
3.58124243530853 7.07801977596880 10.2372401822860
0.656922476190285 7.12603907287099 7.27023078314078
3.81384268232892 9.30767363877574 11.3739367368245
5.29711561260598 8.41030768659453 9.17354481543613
2.27568282242774 8.81687690424353 8.94493109270376
2.77323494037456 7.02546242261758 12.9067553373806
0.189620017394916 6.88468909593592 13.6118892742537
6.52811698799251 0.946402656310664 1.49229295359629
8.47711909155266 2.02477092270222 3.06442453878211
6.13493125666216 3.35611768796115 6.176553014432994E-002
8.43695347946113 4.26496112923937 4.07526026639469
0.204432388634242 3.78025741374512 2.34511870380675
7.58768818799774 4.94057615266389 1.78799327667801
7.19098176734575 1.98721300023214 5.37962802063725
4.79651424708479 1.61716180322229 6.45510127296492
6.94388142314564 0.872014014522317 7.78076868122799
9.28704109571064 2.62957266783687 11.4326219301546
6.21693389061627 3.37990501763340 7.45422205778583
8.91285785205067 5.23449553506597 11.7137050702164
0.495565450497089 4.98488672545177 8.44801942418257
7.70521937150136 4.17421300118350 9.56479683917077
7.74957914629001 0.910098046018170 12.9008670134395
5.31138269444973 1.00646191671393 13.1376285794866
5.26074846448796 5.56241038198713 0.604694609089457
9.07246496004969 6.92629821362048 3.85153654253272
5.76782051788054 8.26605096167389 0.469364580788502
8.53582685537989 9.60449963806534 4.64094128211510
9.43385748137003 8.90565501811631 2.23823739959196
6.97328391249520 8.15324935790640 2.99829476000272
8.02663795385397 5.95170633060013 6.11182961596293
5.47192018666546 6.06733575257908 6.00773249193578
6.39557763696111 5.85597492846352 8.13008155838162
8.29585422390910 7.55724027932610 11.4543464794334
6.64237530368846 8.31693172530730 6.75449788834877
9.77257428918614 0.110116167621911 11.1071934557618
9.89548693877697 8.07294133834081 9.43597972965358
7.74054137471640 9.58177643459785 9.94942856185297
7.60739071951879 6.53744530213259 13.7622970244671
5.37603962959831 6.80300262451236 12.3045536239137
7.67695326400542 7.68616893834137 8.59616641472792
1.16428801858310 7.81008021672023 5.69576036821575
8.22506455311995 3.03292188650585 1.15345720497428
7.75494601816304 1.58156469206264 2.43425288238120
3.96818486073136 0.582345947730582 8.92993719404486
1.83804869465209 7.49153655435716 11.7405829645709
5.37209399229952 3.63379286167480 13.3549118346284
3.22655435485834 4.12961913438176 12.7633743943282
7.08712507445242 3.33733806113513 11.7676106444549
5.81463714162754 5.68187131846850 10.0945509533331
==================================================
Total energy (eV)
--------------------------------------------------
-758.198816020533
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.95185083264980 -1.87219128114429 2.86717269061790
2.17807608531584 2.05049777626319 2.40237820226006
-1.44521782783075 -0.826533205629921 -1.16747607275851
-0.341097581505894 -2.57564618985158 2.34086728209814
0.618838534040074 1.21211531914426 -3.88607843362612
0.238333326530429 1.93658493091440 1.49408247072249
1.42820602211390 -3.98539484082811 0.379712973715068
0.333442421867188 -1.27683652909843 -4.71416826895425
-1.00119420051620 0.912089961587488 3.73744961679292
1.77617960379655 0.375302643267872 2.38700821034693
1.52349048431413 1.27406012256248 -1.50588148068128
1.79691675034136 -1.12121627447186 5.090696079020796E-003
-0.861510993551262 3.48945923875435 -4.16829313621473
1.93064339151428 0.322650172655180 1.84690203146214
1.85520520337509 -3.89461543760039 1.34422601733552
-0.926522254365832 1.49903742483238 -1.73399358243106
1.00726759097629 0.112296304780576 -1.24303759975164
-2.68799477794073 3.87574833435421 1.13195823366549
1.10771519901009 0.759813917795794 -1.17786920463816
1.08872046347620 -0.781939057574518 -0.372382749648955
1.09628501382177 8.561829081287611E-002 -0.424115965032616
5.119536982977677E-002 0.264636298839869 1.85559164288092
1.83719233342559 -3.22566439145205 1.27198974225364
0.214424337117011 1.36100455889590 -1.29232271807680
1.24017237102823 -0.384098731574531 -0.683871277550925
0.622498507580661 -0.903419092171527 3.72338072872798
-0.315410668807835 0.628942897935395 4.36949331886392
0.474891878945848 0.728250661177068 0.430360601838718
0.607161286056225 2.28924929867633 -0.188334873228067
1.80768316379588 -1.99879653607655 -0.504914593475238
-8.361596875263158E-002 0.415385681898656 -0.976249747386458
0.787813652309289 1.66449197427822 0.397632605029086
-1.31418293751104 -2.94640356442888 -3.54120517276831
-9.149705288430836E-002 1.39510655312792 -1.07975626410327
0.648575565241170 2.46606604360612 0.646904552330308
0.177923857569847 1.49541694480557 -0.464526786791153
-0.989477375962053 -0.901264452025022 0.706000017199371
1.32616931776557 0.670420456667447 0.452751554492779
-1.28311742968399 0.513107832531094 -0.170464097433172
3.78877895552949 5.074562046274067E-002 2.44945165980748
-1.84152959556487 -0.298539413177971 -1.03040837309062
0.225312519031917 -1.87518148229822 1.78483195587644
0.421571336591147 2.53562532398011 1.88709824199444
-1.16551096358323 -0.260977870398515 3.47709975335698
-1.14606342749172 0.264211286172063 0.455911955435693
0.157448535168948 0.292279936359470 0.229063507954893
-0.182912696293813 0.553499539272380 0.355223040645408
1.01295909112232 8.914558354258718E-002 -0.543370894181827
0.198818652772353 -1.53386154272341 -0.174983774990175
-0.417704728402011 0.213667126215850 -1.19552022696059
-0.288744102881919 1.60546171335088 1.73559304309191
-1.03357625730513 -1.97205911400813 -1.61770820168648
-0.646282793495335 0.530170810930885 -1.67212863182287
1.04032004095034 0.161591744428432 0.993142942271740
-1.18575462948249 -1.58578650609590 0.557052892281293
-0.543941469649276 -1.37635812485169 -0.546420578809533
-1.78676267420317 1.07359661807469 1.10950419255412
-1.00162407891938 0.109713066517501 -0.522372949641579
1.47888699062877 2.51937267905031 -1.05177598709448
0.298977156298441 -1.44428015381431 -0.337712119768328
1.82499373885506 -3.819190270507937E-002 -0.449627592087690
0.635353585938537 -0.589137610991395 -0.140528063851094
1.85924929138541 -0.628844695991828 -2.33227988056566
-2.77859343918670 -0.745735282007784 -2.00567524177440
-9.781813673625449E-002 -1.03883276157972 -0.727289521702364
-1.41498894545314 0.171965465751579 -1.28002668135496
-1.32999701909318 -1.09403021615719 -0.882651850888248
0.453202476287161 1.16976415839261 2.634684240483007E-002
1.78781380557303 1.48631221163402 -1.07754290238868
-1.01803358897975 0.552062846615654 0.454570600222696
-1.18757097886019 -3.875465520507933E-002 0.191536061091783
-2.68459838187566 -0.673987335561786 -1.31118276252070
-0.326990368010026 -0.434685952768351 -0.158345115606821
-1.433628893077166E-002 1.13030390048801 -0.887143012321097
0.737010458698808 1.04441326794974 0.403498202489809
-0.182244932327904 -1.26160923341441 0.937964741939901
0.372308976607594 1.29093915689165 -0.510678726958070
-0.403039604642190 -0.667810126390440 0.682502990669808
-0.225248043735889 1.03045848260297 0.542872944805403
-1.54488314285361 -3.954432713340335E-002 -0.875326222562733
-0.257483062316551 0.693254856513168 0.579044131730002
0.158314234161105 0.516602159290488 -0.231419040750212
-0.241251165881940 2.124900320654170E-002 0.561375920237161
0.483439852913191 -6.66023921310862 -1.69580923223221
0.642630636461080 0.727693317284050 -0.358333363866768
-0.455803256259338 0.845216908935671 -1.87216393827853
0.956771432306000 -4.807229196944562E-002 -1.24792054822075
-3.72073881954091 -1.28937548134179 -3.49853704482307
0.252094999723000 2.10107903426986 0.689385735308332
-0.871979240101507 0.481180079874459 0.446791140314038
0.154271156596033 -1.41701959358221 1.24376027403374
0.365113632931369 -0.797328560531047 0.681897254918228
0.817908064895837 -1.14261987481034 -0.774568721051729
-2.57521098357069 0.322091398000547 -0.700605424752845
-1.58934106215516 0.168307085855289 0.261301758120917
-1.45634421952106 0.147984077875681 -0.591245475277926
0.148492437895348 0.144936465901163 0.559808417285194
-0.578408592507095 -1.36157757064311 2.62515789548327
-0.486968156152297 -0.948919408964519 -0.358642945134109
1.20187480105481 0.282502104286701 1.04723652656267
-4.976505782976778E-002 0.485668746440398 0.331986504727960
2.920862772898911E-002 9.854440858194187E-002 -0.444962190167988
1.78019224981406 -0.806969169459431 1.31516508303071
0.407256303365565 1.63782468439906 -1.36421345237182
-1.21293463428060 6.405785977952150E-003 0.829836229269744
-0.205881094692647 0.420518953353574 0.513422537799121
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-24.2654813120797 27.1721784453819 -29.3234655148135
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-14.4022324017598 -19.7279812960733 15.4259630782408
**************************************************
Configuration num. 346
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.196403666470919
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90362056772707 0.100595747211820 -0.221998152418721
-2.263125663498907E-012 9.62431701685060 0.216249416904973
-1.129418577493412E-013 1.604668201691426E-013 13.9801584326798
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.72734473612488 1.63447077664697 0.179949725062678
3.65727211611506 1.26566387029093 5.41706903668212
1.59012738158338 4.32125716353425 1.55687651385148
3.85015171091450 3.46753912723402 3.47966697417630
0.756747064133747 1.48328775816419 6.78763458712430
4.03288617917940 0.974281033247956 12.0814290165826
1.46659767943648 3.55289245154901 8.64511850093866
3.78841384580481 3.65024189954885 10.5392256826624
1.74132470748185 7.06270495804175 14.0608328532860
3.99220153022612 5.99939150634009 5.29981594606087
1.11080401371469 9.28163610316907 2.16230571170802
3.54985728029447 8.51234441420866 3.92654387751141
1.56073981557728 5.48432219284925 6.93725704806672
3.83469376020772 6.61803116764648 11.7112881421978
0.831486301452951 8.46383667786735 8.34106550335828
3.75102228990741 8.79598902402941 9.67729792362526
6.61683985584131 1.57760637912360 13.8344755994500
8.46790321508411 1.47987934205931 4.71700100388674
6.06518175134828 4.50912676136545 1.35359390037896
8.54057543633998 3.69893276250478 2.42907582114118
6.36884355880040 1.98469097830953 6.80923142423271
9.22416091730519 1.15331083304476 12.2170862996269
6.28716156910360 4.44667267628289 8.78930910326110
8.12691321362637 3.81123832151007 11.1398262686129
6.05006891968089 6.82983144453635 13.7222922492579
9.07406607064487 5.64857993722318 4.88960140954966
5.94091094779143 8.98896157706730 1.98713457006135
8.57802788409648 8.34634419337661 3.42256625756857
6.72492571486166 6.59205662702147 6.70474747802554
8.69719700913424 6.53966623471161 12.6551206516903
6.75944928878119 8.96251341465110 8.56702209191459
8.84514231214849 8.63562273032269 10.4708894779296
1.48941878133750 1.18005242215480 1.71460067433363
3.86303406074198 1.95898470243757 3.94040420280339
1.74195442662986 3.40428676227828 0.100999701896553
3.58773731434548 4.48531788474958 4.75940593878209
5.26717618323104 3.82116259026645 2.68170022387096
2.80927224640976 3.58640435735611 2.20038949581065
2.23660287506540 1.32640107017900 6.26884120523764
9.86187935544867 2.09093029287303 5.31227752000511
0.125058024579474 7.429884386199978E-002 7.27760782922804
4.31994836517616 2.32042984497887 11.2905473526901
0.658870624544939 2.24861659978063 8.27594102767529
3.74751219329853 4.92054386610229 11.6734591139109
4.91008178060614 4.14992885896212 9.57523198006828
2.23905970747751 3.54422268961542 10.0322167815100
2.78146666845822 0.982760354053638 13.1135002628615
0.268192164114706 1.09603169961205 13.6997496492186
1.96723514382236 5.75209098399016 1.07422645593071
3.73268414598759 6.92645995138682 4.07347851147409
1.64015916883746 8.60390127116045 0.822633370290023
3.92610796898763 9.21249944351567 5.30561746282927
4.57777122436047 8.95559707169907 2.76018829696227
1.98700074457844 8.66002336574925 3.51140299563848
2.90408678479790 6.32884478788902 6.40543020680626
0.738778887198409 5.31177637475576 5.59226412319264
2.47477387577020 3.90291044117511 7.43249792313063
3.52394157970682 7.03293352962785 10.1736530789818
0.763867630697111 7.31963340931726 7.21134811345370
3.73807076049793 9.26659054512267 11.3616333612780
5.34667564496511 8.41297498290883 9.16620171069679
2.34263431156711 8.77462205900524 8.87163794276929
2.66732863976863 7.16636271812025 12.7105594648121
0.203377563810710 6.82594255109463 13.5191721209148
6.64521712330657 1.02842340480323 1.50069915050242
8.42942287001931 2.05092661090137 3.08234308349755
6.11911812855100 3.24157109136456 8.174996768794722E-002
8.44919137659376 4.44965100910442 3.99662014000210
0.234606269868229 3.74543040001066 2.23972108669816
7.56606255813281 4.96037078936902 1.78569616524769
7.17637520890120 2.08407501341257 5.40490380944270
4.88569035345295 1.68619275505882 6.31091021507362
6.94098969765092 1.00137832603743 7.85172781031811
9.22262913982888 2.61469824424931 11.3546373203021
6.28247953978788 3.43033953505649 7.46256109536426
8.76332592568070 5.11495173119061 11.7639998392457
0.608968505150438 4.94962032655423 8.39789349046767
7.57244253033122 3.86729954123135 9.56823032415527
7.76095517083538 0.853082997833599 12.8741221902507
5.30217170052699 0.858057331410824 13.1093039451345
5.21783638140139 5.73534686277291 0.668765661884387
9.15140078117927 6.93967458745952 3.92370313025187
5.71775158570201 8.24737610339904 0.498476596759693
8.52505836845293 9.57218748458121 4.52518274280172
9.53978373541625 8.82417881965179 2.20846022095022
6.99578223387452 8.22142584756836 2.85546150360469
8.13253695239731 6.02222036785003 6.12849940522266
5.44308500203073 6.07412467376752 5.85064966316085
6.33311979397659 5.91181141903410 8.23808923496991
8.19495951831906 7.57838765416933 11.4325405846841
6.77413978349727 8.17280466298532 6.84511904368693
9.82039338402379 9.63988680889610 11.3561638318994
5.504815193093111E-002 7.99684774576528 9.61180176072052
7.52142071173078 9.43557218241298 10.0548342353165
7.65033701606966 6.61357295357198 13.8331114763981
5.32398120246353 6.77076558381740 12.3177257673124
7.80147783788432 7.87325980209805 8.80971781485533
0.919060037269587 7.49705594633530 6.44221670651159
7.91398577645534 3.01073524735061 1.11687863219121
7.69728540635218 1.60887245296263 2.25465639592813
4.26220893200971 0.636311994702423 8.83071158647357
2.67747474862982 5.24836368781862 8.19646543535806
5.41903212429669 3.63421023811618 13.5392733988079
9.50487789984873 4.37747829482816 13.7209884563958
6.60787369983505 4.07150603974474 11.7807949396435
6.02246311497841 5.89187248744062 10.4550940448982
==================================================
Total energy (eV)
--------------------------------------------------
-758.686807327187
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.641150386842160 3.59317467727892 -1.75557757281653
0.250422549193016 -2.67546596306806 0.777571899730301
-1.76489938182818 -3.64933565658806 -3.27106945714034
3.750756169968161E-002 2.88200599598157 -1.47425708276083
0.278537492827695 -0.896151551526235 3.12236388846331
-0.355253910050690 -2.34825423010356 -9.101643973948849E-002
-1.06963499461939 1.47747656382793 0.972257467550836
-0.855875306883219 2.56598371026067 3.29585517247550
-1.44828551221686 0.925413322375823 -0.932148253390995
-0.358183466510294 -2.50835133611222 -0.152870160773620
1.63034194078763 -2.41636186418336 2.26541324711606
-0.636720399829394 -0.342236511079087 -0.643328351758334
3.650210928237957E-002 -0.470897971395811 2.67725333126906
-1.61817577699746 -2.59108532275364 -2.00033730656694
1.51084971898240 2.49482450645427 1.33566464406274
2.79971750196177 -8.209371152946510E-003 0.785864790347712
-0.831007048568176 -2.74251474125991 -0.405056225560736
0.146370161442090 1.18020747305252 -1.72611169757795
-0.411228590015110 -6.587148773861151E-002 3.38690381965962
0.719593240803318 1.10700579230125 0.409590032672404
-1.06809932952987 1.74872972661928 -9.498753586715936E-002
0.876208071326885 0.181608841876761 -3.02443853710167
3.751030475248156E-002 -2.53805103915641 -1.16914850421015
-3.04604170026401 -0.109668566660948 -0.792630077250147
-0.831960395381226 1.83956390567122 1.36517125953410
-0.305325722899290 -1.18041182304184 -0.647901457481985
0.241331194588966 0.411391369693341 -2.82221879538798
-1.13948023013428 0.610645148289478 -0.164468737906560
-0.829180871583660 -0.371282301876490 2.24087088086271
1.74825929541774 -0.437502643730372 -3.75174714757545
1.03030035118765 -2.273885052660501E-002 5.162108283528932E-002
0.334077608257668 1.63466904227558 -0.740814032805594
1.11245527450341 0.877752942301105 1.55414386503209
-0.807922878618335 -1.30027467935646 1.03994969656224
-0.349983637023449 -2.58648044212141 0.137579445121255
0.545482990411761 -1.09128235272168 -1.14536704216570
1.21185865203062 0.640982603402864 -1.47588091818108
2.39692500632751 -0.252266820315379 3.55257577942072
2.74769447738657 0.181173440430493 -1.44319570669542
-1.79567924847690 0.608680198429893 -1.25480614693471
0.321949098148713 -1.13701223118669 7.383209737683974E-002
-0.377349062334407 0.795287896271783 -0.567037784606712
-0.552141836198443 -0.974166794483606 -1.35410971689485
-0.277501322931502 -0.705682757406581 -0.109903220276354
0.329861301245388 -8.824755868144829E-002 -1.61853455589549
0.639646016167506 -0.825503089933976 0.588907752097160
-0.485098513478977 0.997017500989191 0.925382238321307
-0.116473770212485 0.509927346718303 -0.204793729839986
0.417182761222473 3.65288913545561 -0.203515868138436
0.182793844146002 0.666521765808872 -1.79721314484775
1.33748771947978 -3.55209959504220 -1.60724798229294
-0.665921344187145 2.33382660006837 0.880873716898679
-0.865614325775595 1.08255563697043 -0.347766150987068
-0.983358738184694 1.42356990009777 -1.30012975308501
-1.47798682332100 0.144076159819374 1.84701109653940
-1.73647539382556 -0.721527343016920 -1.11795309452783
1.89793494497127 1.66960829451589 -2.18217437299107
0.450971591667729 1.44655637418773 0.388998424547195
-2.51897444877768 -6.06909229734591 13.5129436283076
0.573959909413246 1.16867390804500 -0.281069426845152
-0.954943805019158 1.411425425514928E-002 -0.327608527361202
-1.54815146058396 0.231552965799941 -1.60368786237702
-0.278700822280905 -0.239063192921106 2.15616074497540
0.550712949248983 0.186543121852174 8.448806747861214E-002
-0.776261983568001 -1.41741788655669 -1.32994730500441
-1.26417681891780 0.445244645511410 -1.32098598877578
5.863844879698977E-002 0.604063333021755 1.03470548630293
0.719553131570319 -0.845696270806391 -0.189068221627106
-0.542560421070041 1.13298837262946 0.700439386589433
-1.18832407903656 -0.331747909406044 4.275512869855832E-002
0.669214255210307 -0.365169225211740 -0.425676112234967
-1.44169937884401 -0.209129408025463 7.686519231450370E-002
0.404675988661564 -3.43245904912455 0.810083012767811
-0.997805097407203 -0.917344023837538 0.706421534395278
5.754098132367626E-002 1.68367086677551 0.495971022823174
1.11168443877019 2.26721335037437 1.23532832900754
0.166046924525271 1.12629438584799 -1.14546593255131
1.87187181652280 -4.644467792036285E-002 1.61124365343187
-1.03153410567329 1.47201934310373 1.11231273663190
1.21734952560426 1.48033618765523 0.965573263320155
0.952509191513731 -1.85844123789136 0.419695941054429
1.708892353554290E-003 1.21463057174713 -0.304008404850576
0.516652772482443 0.680017140069719 1.47124267820494
0.187342037927656 -1.94139823825907 0.334369267636809
-1.02803962420681 0.542984744977302 -2.109424660402386E-002
2.88771774208155 -0.769528028631310 1.41051569565248
-0.263656369640127 -0.433044630234871 0.375273008658648
1.82223210394883 -6.787068332281031E-002 -0.175192350199445
0.990447776592133 1.77355018691894 -1.92789069559644
0.399936748801190 -2.95865927783656 2.95607134213430
-0.365531731755421 1.51035763302662 0.619023717884752
-0.961392356779788 1.23138048779991 1.51404249242361
-1.28046860660650 -0.745646516768893 1.03321927979886
-2.181502794733435E-002 1.71363853404172 -3.411020821178499E-002
-1.73096181993213 -0.171202683724768 0.273903328401359
1.05995676098749 0.915853343364965 -0.288399052863886
-0.132027965709301 -0.637864758172367 -0.784356828255404
2.80803710788641 4.36043221401239 -15.3672045534262
0.915689712601387 -0.867500506331882 0.171950758535417
0.681159246479812 -0.103780684536240 1.63586739788440
-1.15419524547794 -0.517616894303625 0.685388195906134
0.759866393713519 -0.592137615427586 0.238330814554168
-1.33360156255500 -0.117350136044467 -2.07653019621039
9.155178310024034E-002 1.548722331629416E-002 9.162780174766276E-004
1.62843057021040 -1.22397515221085 -0.225472444677288
0.158218473270096 4.693306179986360E-002 -0.111870737712231
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
3.63526079584312 -4.86226118025846 -3.40676638348923
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.70485377193499 -36.4359596653038 13.9982077594018
**************************************************
Configuration num. 347
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.196403666470919
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.89600550097253 9.828058954340231E-002 -0.241683132589311
-2.260119772995342E-012 9.62393472141200 0.197048302350101
-1.048229256455539E-013 1.662726159350466E-013 13.9951622170189
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.61921985070116 1.74296549376533 0.126177437341843
3.61517692876947 1.17525683561890 5.37715511509718
1.60970084661276 4.29249225422155 1.38113843181390
3.85264518155545 3.46744751307877 3.44295513397829
0.776092949885476 1.46752934021137 6.81830864112661
3.97550463380191 0.883019951051335 12.1727808506437
1.48301973167850 3.59262213157072 8.62989834018165
3.72558533059478 3.67999266184141 10.6767375668727
1.74571933284204 7.17304653197575 13.9979797408152
3.83030359436861 5.93889593813942 5.26197314861490
1.21407420357027 9.20914827920067 2.16014841040503
3.58433986991226 8.50877107812528 3.77046844792768
1.52594101724339 5.47983041651354 6.97933825519727
3.81853800490789 6.52192081570008 11.6847029482913
0.908103635707016 8.53627156018274 8.33560723824694
3.84503513861674 8.75066279052390 9.72534611229232
6.60764183662113 1.49311739288523 13.7705903492902
8.41063596572740 1.42943474084268 4.67485193805389
5.95155582797154 4.47819540665470 1.43820970150018
8.60436546255589 3.66765292711416 2.37182644892818
6.34231235261166 2.01527857637833 6.83569128354347
9.24747915323460 1.17267972273424 12.1415138178636
6.31299896588909 4.43024280433783 8.86807429985695
8.08950058541995 3.81892114715297 11.1658965649273
5.94826779622896 6.89909988935320 13.8356010436919
9.07589953199308 5.65062468571831 4.81597320642600
5.92220097196316 9.08920842185349 1.89370891602643
8.52744109582566 8.36970745327204 3.35183222920032
6.65451908365369 6.52853372227060 6.65081312892692
8.79348009410998 6.50431029360788 12.6237530073758
6.80792605390223 8.93116437651571 8.60390673432344
8.80793849772501 8.65218164592758 10.4783764905771
1.56594966281163 1.19149987394567 1.77059721294181
3.75145291046464 1.91744475772512 3.91290330437844
1.71944718955998 3.32846674396478 0.100438899075260
3.59598737638708 4.40928601596239 4.65061682448449
5.14608354618143 3.82270072764707 2.57585348760618
2.75571948352012 3.67359808376464 2.32826001957684
2.29021378075407 1.47753952040269 6.26300450737774
9.79313385513174 2.09616711741365 5.28754213516876
0.126839389771596 5.221274713401011E-003 7.24841842333153
4.38257148301060 2.36344580597207 11.3056212701953
0.649415101353675 2.22321861341536 8.23092248306454
3.66023714750982 4.93124263186235 11.5564874458669
4.85701849557720 4.11260819681176 9.52819660181308
2.23687868605734 3.34974803793594 10.0320291022643
2.70556783095235 1.15098651671533 13.1407665476363
0.227231027121811 1.14723838470962 13.6609508680480
1.97567913038350 5.87735968639593 1.04271748794107
3.82580445617482 6.96764961787285 3.97707821462528
1.77857003133023 8.51845787053717 0.810205552926537
3.86087925929802 9.29106257919618 5.18996227777416
4.41072601378787 9.12582608506766 2.51289164403145
2.02753236146068 8.80381633399243 3.43413425828665
2.91192827363198 6.29188738392637 6.58334401801252
0.671717343946623 5.18505972887227 5.55552674114866
2.67763278101187 3.89015730296694 7.32339776181712
3.50415022328921 7.09000399213825 10.2790439682965
0.857644153778934 7.26429004859192 7.15147832879219
3.78161888530361 9.36090444269109 11.2826629411970
5.30345151010574 8.44165323232884 9.16356130977543
2.41400868234222 8.70342998189766 8.73909826520149
2.73147951977748 7.15908189855777 12.7286980839970
0.251556163661373 6.78162482677020 13.5551269357084
6.68535270904134 0.915992696363136 1.37312388927546
8.15674776265983 2.01776620824058 3.10607502350969
6.07639260742804 3.29569389380250 13.8760893795589
8.56691578057043 4.38087026419994 3.97385893949297
0.163169638996223 4.01375905082008 2.17631552319991
7.49490805123460 4.84911433410233 1.76771712681610
7.17322950679723 2.10517033600756 5.48214130738620
4.82758513358774 1.81248853631248 6.25758372098860
6.93144960747015 0.882987702536426 7.90215323667399
9.01923877840445 2.52724849720141 11.3339239398430
6.27757823124770 3.49513312847899 7.49645726085996
8.80664265971249 5.06337630092445 11.9224940217836
0.742777492663559 4.98612137402199 8.32637809869111
7.57410961197629 3.76293802495407 9.67457128538439
7.88608977155426 0.930757809725476 12.9895192013864
5.26877100968144 0.885471970149319 13.1585542339496
5.25441462654043 5.60984873387959 0.626416639325814
9.05676038736692 6.97098569527531 3.91791209687986
5.68941413520911 8.26873917573037 0.579794888599788
8.50583542025464 9.48642887756384 4.50226075356965
9.61770032782196 8.88351626114009 2.20194045258162
7.02075914623886 8.27080864577775 2.84317064743172
8.13992118161055 5.96668233906259 6.12367992159257
5.46091000922134 6.05806560106033 5.60247555032771
6.26828240691599 6.00469039682676 8.17715142188580
8.22452563597937 7.57836398697510 11.5953651527891
6.90967915058979 8.22612930878513 6.76857236826159
9.68193449479747 9.61148962147923 11.4508290306333
2.942757757159783E-002 7.93015117440189 9.66146154034628
7.43705719620832 9.38159400053711 10.0933667719502
7.52085197181114 6.68312900502735 13.7486666996989
5.34180489207114 6.85723018584657 12.2885615705829
7.92627594317397 7.80132467641943 8.64864549753243
0.449107603271401 7.66752649067502 6.29355473816279
8.68427470861494 2.81091079533598 1.00863456876538
7.47570061308467 1.74927006746947 2.34419935981113
3.94446815489282 0.797444220794239 8.89748155515888
3.43212106167443 3.25078625004493 6.78506303069137
5.33130794269953 3.31004892709560 13.3305383618368
7.91952138925391 4.51684484288187 7.585639930096275E-002
6.98840248226400 3.57886021948568 11.9393542215870
6.67788824206012 5.35025412993773 10.4981320112820
==================================================
Total energy (eV)
--------------------------------------------------
-764.316422078013
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.314843588144274 -1.30889231945825 2.74356843573913
1.39099047321219 1.43773560187066 0.565361767100906
-0.778180929046908 1.39109410775466 1.57848483856476
-1.57147216396939 -1.85944300813235 -0.979376237782958
-0.744200845407271 -1.01855595097824 -0.997372189499885
0.369480122301844 2.44556441053465 -2.40492782330457
2.23873121362094 -2.63717905452442 8.970933127375162E-002
2.26052533524343 -1.51887090143972 -3.83235519315260
-0.104381954383150 -3.21246774908201 -0.513023714859901
3.12343927959191 -2.751402130274778E-003 0.559795449117223
0.370202054654833 1.93848942635233 -1.27480040009426
-0.629669964825624 1.77423587034320 0.566693386920520
-3.502861347866166E-002 1.95712905526503 -2.82812820570564
1.11171809891167 0.708033731098469 1.13213273496451
-0.833722693726966 -2.85484968777133 2.35135031064780
-0.963066204031217 1.33433250294551 -1.21940826408432
0.481618787881283 0.227778182225292 -0.281072167009920
-0.378089094814523 0.994808932078309 0.420488488913278
2.04441729452581 -0.346370786705257 -2.05929989683171
3.209738064026041E-002 0.586219665386814 0.834721017422541
-0.506260055321911 -0.519847713794015 3.03565189583764
-1.94969836481289 1.51523929554499 -0.450084467663059
-1.24566118409712 1.95937676337188 -0.196166785947567
-0.242318579733981 0.784276644174014 0.706471609667477
-4.380178273778956E-002 -1.26962720778242 -3.44970633595431
-1.93510583053100 -1.35704250034379 0.954975646164150
0.441985939058324 -0.853070378617066 2.07002303563010
1.65038882411531 0.147399954734916 -0.575494464001115
0.599915279785803 2.51052683845581 1.09833832498853
-3.09313967118283 0.506885483222014 0.197651288490573
-0.123980903917380 -2.14731820560510 -1.11192709059530
-0.995126954707894 -1.72284531391350 4.248596867424304E-002
0.121500136977077 0.128421101880589 -1.99560227983084
-4.617364471875863E-002 0.539628948025734 0.224896878248782
-0.163410413445441 0.898761332627122 -1.10213583047871
-0.173166569970127 2.39197522846718 2.60560630880986
1.40454379895629 -0.987139239722090 0.876928367656883
-0.989122327288315 0.589308363842540 -0.480509977301723
9.532639472225557E-002 -0.535809776943039 -0.454780607567047
-0.517303958773659 -0.855304551746220 7.927079199852252E-002
0.566925589435607 0.867811715786169 -0.591811343689479
-1.03345339089028 -2.01338399744251 2.21635313337311
0.372339092196133 1.96012461687315 0.488059308375709
-0.859635166885460 1.16409030007690 3.19876945646072
-1.33493176700068 -0.557100857389014 0.279942905304333
-0.421356807886803 0.352871709111662 -0.324764893155570
1.32539303806218 -0.560447710355156 -0.758562079916782
1.46183433906967 0.505121631462229 1.19997588001684
0.159464828952899 -0.973521470959427 0.344566739920967
-0.633097403035132 -1.52263852383096 0.154087211022940
0.384653325664642 0.613334978549260 0.308060473413200
7.498404127105660E-002 -1.96954339802608 -0.378870512300666
1.31314263498860 0.398361479188135 0.336756946006550
1.01172720766974 -1.08087057725965 1.96363492914823
0.902751539624010 -0.775086995231739 -1.46997537552025
1.83629257143107 1.244110915654333E-002 1.72521755985859
-0.203606251713098 -1.11058584017561 -0.294900424945785
-3.803323489119637E-002 1.83691202885482 -2.15931219213690
-1.50265788952136 0.786301354012639 -1.23590429528419
-7.098544474821800E-002 0.497924748321901 1.75148804973587
1.64017657908851 -0.108558257345375 -1.37577180103918
0.370666373893116 0.252997296112779 -1.159490001873245E-002
-0.318926689584145 -7.866002368234130E-002 1.26663475234495
0.146704073018403 0.455170010346186 2.794469995367148E-004
-0.952076162334807 0.700278280108027 -0.800031267228481
-0.127575590274622 1.88435432115391 -1.17035260779640
2.98495046126040 -1.84201810327767 4.03696144556836
-0.326581495580195 -1.18640577504989 -1.43553251485869
3.56657481501189 1.66970429910995 -0.863135145843622
-0.874273257128585 -1.09823215978518 0.523253452852521
1.72421626572246 -1.04380978310814 -1.69828014555762
-1.39199205818347 -0.224058423190982 0.180325372979936
-1.05107376050571 1.75758042328311 -2.25884924867472
1.68355731750452 -0.198422991467903 -0.469374811394300
0.486462557116723 -0.363248159490177 -0.289475893632587
1.18218181504338 -0.293726788911860 -0.309136061848137
6.658230776862191E-002 0.302423464210053 0.330236342122876
1.42526271355050 -0.664068165876436 -2.57551759392056
-2.93804075609070 0.334449490682902 0.758302681556339
-9.575477047063363E-002 -0.224405410761621 0.199559638270265
-1.01897516615663 1.64043846590559 -0.225140210429646
0.471551541071903 0.994524815876666 -0.739079452229172
-0.450835336748002 6.393752886380809E-002 -0.703760211097819
0.315980787361039 0.848136786144584 1.47858047783169
-2.57673709899827 -0.524120857875717 0.453479423017710
-1.84183049426581 0.415123126111218 -1.15002415976058
-0.369582658713571 -0.560383028151065 -0.387869166225383
-0.712919049398126 -0.216145702941661 0.236756136692388
0.736769068076297 -2.05819007143175 -0.285121539164091
1.07095687619635 0.156959520255949 -1.43071275074397
-1.59717027538010 -1.64532412581314 0.496466001661651
1.49836503750306 -0.690147069683817 -1.04327520320596
0.821000409117644 1.25848971582618 -1.07135166299649
0.739142688019825 1.33237546484134 0.981152218167945
1.84141535314332 -0.708685221219050 2.795898500460308E-002
-0.709390384267138 -5.747433394480662E-003 1.35542273575782
-0.824700498211629 0.414734683752553 -3.546356463299349E-002
0.733147737710542 -1.04124125487944 1.74128608584879
-1.36977782218272 5.215291424996826E-002 0.493197524282992
0.774294991481741 -1.17731441429743 1.09628090639615
-0.187407470494033 -1.17247698283522 0.609482582555049
-2.32965688137785 1.94542438225986 2.06864241860474
-2.90926660694917 0.452988539842497 -2.26347683390801
0.453410416018663 2.381589269948758E-002 -0.181934299300271
-1.91926405161806 -0.589281010220668 1.27448996852285
-0.511938420943641 0.559652353666089 -8.000482345365852E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
4.01946855304168 9.91694095196924 -6.58170428258367
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.49734590208750 -3.279366977594050E-002 28.8188973661870
**************************************************
Configuration num. 348
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.198753836022107
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.89116014958916 9.515397141770197E-002 -0.247324739400285
-2.256565315783183E-012 9.62545079181766 0.173133528759870
-9.712237894867907E-014 1.675123995507003E-013 14.0143473426919
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.58681582100649 1.67211740420847 0.182163743672709
3.66254929164590 1.17739862526795 5.32421917278670
1.52919524608523 4.35523043410651 1.36103015409451
3.71107892690522 3.42919182592805 3.44240411324626
0.737023967603459 1.50968670023575 6.81577597221958
4.03688992051709 0.987186374882117 12.2124004390634
1.55941786724718 3.65703959734130 8.64851110585407
3.75228122538446 3.62152333519001 10.6644994374642
1.72780482676536 7.05003624932749 14.0370286074333
3.93022251418372 5.94982280291423 5.28944766895612
1.18836136741588 9.19631605583093 2.11266183743847
3.60267272335223 8.55130910730355 3.67288498291059
1.58724197889405 5.55703320858339 6.93579427766810
3.82519444562957 6.61538308999311 11.6758982109423
0.961190110101968 8.43783200784370 8.31411352749133
3.80072433903922 8.78054721415570 9.69470299180992
6.56877708017875 1.47648681526526 13.8108484137054
8.36067145711608 1.46614735246445 4.69203741552914
5.86804659592266 4.35831714995162 1.23629693431962
8.73600235860412 3.60810693612946 2.44183944908339
6.24022898805848 2.07370662627486 6.92666887473556
9.15296749956650 1.21209721059836 12.0999566226796
6.19063927047569 4.52545426600351 8.85454132128234
7.99172478064615 3.82297268438428 11.1656480330461
5.81472736197481 6.88411263070042 13.7782482479288
9.04142901209755 5.58105068818524 4.75679850674613
5.87550153755434 8.99914460322976 1.91687135050966
8.56644531008113 8.45796645132066 3.36005668841807
6.65224849930996 6.54010081837635 6.50344338391960
8.73140745227415 6.54471872491078 12.6117389157601
6.81197288390581 8.85477355896413 8.53843201015943
8.80766414908462 8.59575164631075 10.3980810480461
1.65404020746400 1.16933434475567 1.72321612646202
3.55340305922732 1.86625495990658 3.86618508782504
1.62015051929801 3.30234924006098 14.0250528138466
3.59129645109150 4.44783061856933 4.74639302070006
5.19588697760262 3.61075095054267 2.42543690692330
2.60740952878841 3.75819121860812 2.42294546364079
2.25238185391415 1.44477405680907 6.19313278170608
9.74458395248622 2.00415226769762 5.29048365941433
0.254418786122800 2.548624890120137E-003 7.28536734980954
4.22875702457441 2.47575829688008 11.6342062701882
0.764230215417116 2.30464330689109 8.21298975742600
3.61821703340595 4.89950341451374 11.7154221905438
4.67230780534369 3.91184075205768 9.41655735785623
2.24437652043196 3.31585006997565 10.0734399841068
2.75392358283167 1.11184399992874 13.1464716955439
0.228772484272980 1.09162300910192 13.5697896377015
1.97590614949553 5.91221387740837 1.07050888541592
3.88402763844893 6.98703977221223 3.94867001930960
1.99074891593395 8.53025501241876 0.801246785921265
3.73743544473391 9.21028978178517 5.17503508476828
4.42030783099010 9.23183543509696 2.45314130125315
2.01924492973525 8.70492675343900 3.43176300514459
3.04194330365034 6.18291355669211 6.63227502109183
0.647287960808480 5.21064804005560 5.68993888149685
2.58588353916160 3.89154179973589 7.33926441636528
3.68615138019678 7.17718171453353 10.2339533108092
0.867293031465876 7.17409258001721 7.20725873624036
3.85402926359609 9.38648545783857 11.3221336303486
5.26514252698468 8.45094095574892 8.99126495197713
2.41457749205006 8.71456723654487 8.66347901811357
2.70979428861764 7.22082686108336 12.8001691283528
0.181923487833264 6.73307940195828 13.5661401379616
6.64014176573823 0.857766839801884 1.24937789051870
7.97705760119412 2.13515534874710 3.16157620814811
6.24740989321590 3.22147327818920 -2.797486983671730E-002
8.55001811328924 4.23718271474514 3.87846539335327
8.868748171957537E-002 4.40425662385070 2.13721259231981
7.45456634758360 4.64746077821764 1.74384798668734
7.16759895003867 2.07972265241318 5.54390654768313
4.69238571616834 1.76906914489028 6.43013920536643
6.80599260630051 0.841881286586423 7.82694772264912
9.05524360703903 2.54517446647434 11.1486610592126
6.11042824053255 3.51985806428289 7.45941673745084
8.90254824107847 4.97848400884729 12.0002224147123
0.976402161140675 5.08570510405534 8.39098294221889
7.70408708941050 3.77183400920404 9.52091913388873
7.78147474891891 1.08446176875524 12.9465083292594
5.33326231167955 0.969204819799052 13.1380944864454
5.20249129692870 5.64047409569304 0.629213172584000
9.06297876500353 6.99518604840102 3.91756990129024
5.62090775769799 8.29030448823308 0.530428408707038
8.36797171907868 9.55589413584000 4.61245973289687
9.53302105117349 8.91924068097745 2.18140079909606
6.99442673531703 8.41414607084038 2.85800953819205
8.04378421086702 5.85130141297018 6.03254128398940
5.46347204230446 6.12247897616416 5.60289418657852
6.25867200561991 5.84886362714959 7.92365500350364
8.30943824872199 7.62579520969508 11.5638924720365
6.76564852206290 8.09201033598467 6.85582753992775
9.78835495030482 9.62718363539644 11.3490063928230
1.447081145962401E-002 8.08486515449790 9.55611923731532
7.43987442441555 9.43998107251179 10.1021807960277
7.50095868868286 6.53538289181915 13.6759478301322
5.29099024567155 6.93269354388313 12.3222070784351
7.44717082907103 7.63466907800729 8.86355821861489
0.165930782469914 7.09048923361164 6.32618338250795
8.68041400976796 2.75463904948933 1.18898620645069
7.67890444181230 1.54261321337858 2.26807222193259
4.14479813228366 0.596927919760795 8.89133367249794
2.72823273558045 3.03025260488356 6.73548777285736
5.61348124608564 3.48820228811302 13.2831977811583
8.02693007690282 5.47793225689684 0.866803586336559
6.56745094100675 3.66046112182091 11.5445123189398
6.10259063543496 5.62424598348451 9.95893749669811
==================================================
Total energy (eV)
--------------------------------------------------
-765.960343099909
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.41270102944984 -0.325750365162900 -3.36600928462933
-0.481793394925244 -0.693284827854858 3.75556910720265
0.357800374665792 -0.587908628418105 -0.892393750452982
2.53732167731140 0.617378646922964 0.877085507957181
1.11282010020411 -2.78460255556343 0.876597380322702
-1.74032085059334 -1.18593333517428 -2.76231952743667
1.63033094877631 -3.12958387206635 1.53152298974664
-0.563188442352109 2.23561322806915 -0.881614074817943
-0.670546514495477 2.78833605752096 -1.62134759267082
0.917372249328564 1.01687072440971 -0.564559125467261
2.88327729437452 -9.747383040516201E-005 -0.486262196643263
-1.07497571506823 -0.694940982905067 2.66845740743245
0.716575919021404 4.305087751921993E-002 2.02512786176433
-1.60902877051901 -2.54289465402303 0.448305918955090
-2.47590800054951 0.670609415575415 5.212061175683209E-002
2.68992353750370 2.65701448665596 -1.92155587541194
1.65557920622496 0.896025001371903 -2.869943706887246E-002
-1.88505608001286 2.23231770759924 1.46778251841080
2.25537952286720 -0.983867132542965 1.49806861664011
-1.27096390071179 -0.854856042463854 -2.63362992704420
0.358556177901199 -2.65532124781067 0.375732817289635
0.519453753516238 -0.381524327861401 -4.18231873272501
0.512150757032848 0.252493182436234 1.71940189026557
0.712090126425181 2.312072130652043E-002 -3.20077108782806
2.33056476781686 0.620982575990929 -0.253624542401923
-1.12361746301704 -1.16224550084942 1.29799876492528
1.65105240483674 2.16032477208664 -1.24704267995165
-1.42638616376167 -0.389003061744322 2.68117394914213
0.505723431157724 0.829091441651873 5.22563790756907
-0.764790237721656 -2.73211056699504 -2.92491665583650
-3.06776708835334 0.881645901367825 0.230791471733175
-0.917269782953997 3.42098274869142 0.247264614171567
-1.04512747056019 -0.696298456030625 0.558701365194894
0.756030653968515 1.46137918014449 -0.527281937404909
-0.281360938465136 1.84572127295717 2.43065125864684
0.398834010555475 -1.33541862970421 -1.56346479829040
-2.36419601434966 -0.793218486652634 2.26458065505326
-1.88210365227526 0.813581089712189 -1.75998618944335
0.372315908221279 0.527525270998505 -0.743265368948336
-7.730208137742139E-003 0.815443177517317 -0.726626504982146
-1.736462289114530E-002 0.677666788127499 -0.774008829672463
0.723899175568976 -0.497290255625486 0.251758563952776
-0.865172589774650 0.854081695236931 -0.235058054987981
0.331201487110718 2.19459296711777 0.301824805354075
0.594238095033270 -0.393822230423888 -0.476782265942464
-0.645979063102062 0.284523472186050 -0.332640641585732
-1.51883921996977 0.330721852113476 2.34226433939498
1.68044271530960 0.584909149370468 2.75943676194616
0.599227850637156 -2.79181137866333 1.51308089232850
-0.523954237034348 -0.948194275898907 -6.479475738843439E-002
-2.27581104460170 -1.36701862080570 0.630350945613821
0.963806776723635 0.437270377944128 -0.597451146902155
-0.608801557606906 0.254710433738636 1.25980029911211
-1.46654486111392 0.260211054771049 -0.774047381708401
0.607505644750321 0.733239855226576 -1.57037068780974
-1.22592885080319 -0.402872311118389 -2.14449271640190
0.324515395526360 -1.85590423841827 -2.16800450730134
-1.40813326962443 -0.203046257621142 -0.449033245640653
-2.52285598319471 -0.857341849586780 -4.13266175659356
0.154931665493544 0.983011876434738 1.45048058080684
0.442240680879471 -0.353478387270374 -0.276723348958982
2.45589538679357 -0.228170048128876 0.976033857908368
0.938877545311108 -1.06370515111489 -0.776054768851937
2.51354206881169 1.08327434031066 1.80774224037898
-8.290465964581065E-002 -0.693497828678431 2.84110652586370
0.279824023548633 -1.41366222965496 -2.44969376969566
-0.628620274372575 0.411232712857235 0.473565902710917
1.08234250780069 2.81331458837015 3.52371536444265
1.82141402625375 0.588752089182092 -0.653549673527120
0.356468282527083 2.85582124663402 -2.80528806728350
-0.204254450546415 -0.168622261807167 -0.238545822027970
-0.652720540377334 -0.695399386618809 -1.99387604199605
-4.015592814596722E-002 0.506562378964197 -1.00823161299540
-0.208596240659603 -0.423743288369769 1.86645091620967
0.752167047666229 0.896467276809639 0.910417100186982
-1.29398905278911 0.767091923832948 0.158944150056235
-1.60807504126179 2.05604978694269 0.735969106550134
-0.921005110896558 1.33269652438435 0.228769520948095
0.204381197165139 -6.055814864985611E-002 -0.434281162936974
-2.57113641604062 -1.69280791422983 -0.731484044254495
-0.492073959799170 0.341965120093699 -0.105449202446748
5.846779188390335E-002 0.563216399417396 -0.680961708162257
0.301813269742333 -1.80016472344084 -0.941594407669122
1.08696726291085 -3.25685101488876 -1.73516519966734
0.157102586150940 0.670145412123570 -0.986480834517625
0.864025877283483 -1.29125968310196 0.428176826359589
1.86790113749445 -0.669237600032268 -2.06786917774613
-1.11045235131601 -0.852881858286620 -2.56632046708496
0.603464178818385 0.540624830856607 -1.18384330636512
-0.309857483702021 -1.46645953745813 6.565544339650677E-002
0.464424915565125 1.26120517139072 -1.05703417049635
-1.30639207883447 0.380134706897685 0.328913625761802
0.108829786980431 -1.10637763029505 -0.248769939405695
1.24896061211934 0.193407778462700 -0.480161079211451
-1.44391219815388 -0.800622101023191 2.78501592962038
-0.111162518048054 -1.568204551748703E-002 -0.586883218697165
1.75565521190309 -1.47756483395018 0.414601957575487
1.90827996618572 1.36223584400419 3.48990546526690
0.274987074716229 -0.189052964998382 -3.777628851848451E-002
0.156630360978911 0.714716349280132 2.10968102287740
-1.24125778213557 -6.723423885024156E-003 0.825425747933287
5.880447465797660E-003 1.65506183403482 1.31413941584976
-0.210145652976507 -0.310920926910503 -1.39715124384212
-2.31737677242283 -1.38194992174623 1.41609945023704
0.218054793033732 -7.742316165406460E-002 1.08594172244108
0.349299085939569 -0.675196133060248 0.892952510196832
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
20.1212891970687 8.90212004548962 1.58177143619893
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.168176988007914E-002 -27.1271941000530 26.8100402188870
**************************************************
Configuration num. 349
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.198753836022107
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90126671550428 9.544495909915164E-002 -0.227061318915861
-2.254537692698090E-012 9.61461440674345 0.146326140623186
-1.008452467868400E-013 1.818438456128944E-013 14.0398168567578
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.66438253820697 1.66606290468390 9.249602244910413E-002
3.60187233993873 1.09044614134974 5.39053979186457
1.51844188206646 4.37168385590066 1.33430038812726
3.70060265030292 3.46454502155402 3.46551436491443
0.758724745843414 1.43700345760688 6.79039306755452
3.95040268451656 1.00282082281098 12.1966202819838
1.56410017890779 3.70831747091631 8.69995793536624
3.72890198446927 3.70311639082971 10.7088822114566
1.70259157061580 7.04425832669868 0.121435874556390
3.99891413065246 5.98760320281555 5.19992541934365
1.18634979128967 9.21759584289542 2.07080829242249
3.56802475821094 8.44565364051721 3.82580446408830
1.65327008894625 5.51917638380433 6.98028562123625
3.62212867695596 6.56023082946735 11.8074086414143
0.982280904724683 8.35945325220497 8.26637561658376
3.84745077986808 8.91588908931420 9.60660317032783
6.60383959153239 1.43611831157431 -5.353377589932276E-002
8.26394511925519 1.49468700542428 4.76103965882693
5.79629616740545 4.29436494855890 1.23336089517461
8.90644917075270 3.55902237019247 2.40988264311885
6.16761488266294 2.02680357655131 6.99070474570527
9.22217019645622 1.23359422312748 12.1217831141984
6.17865995761124 4.53971825970107 8.89734589837219
8.12429910847361 3.82268027554504 11.0613643278659
5.89985127262750 6.92331716960362 13.6883406509356
9.05749225274136 5.51884376243923 4.76194535500467
5.84345852870176 8.97717253238717 1.91232263206871
8.60236858047575 8.34050904974907 3.40060825090271
6.73198829750548 6.54777133197910 6.54842364469309
8.71942112023811 6.42888981121238 12.5638681203946
6.85402676824726 8.78370212855571 8.51063586657314
8.83975567397185 8.68035420054333 10.3786845579485
1.64316031063414 1.11627178151187 1.70810483112138
3.49213188812295 1.88073885970295 3.87711997578289
1.55318047181283 3.32056314961368 0.150579867581195
3.57268091850197 4.44099040042982 4.76134639481725
5.06946361202028 3.58865955257238 2.49471421840887
2.54311575854319 3.76585831378047 2.39677747759946
2.27168337063387 1.40571164356699 6.19301105664177
9.79537299513508 2.01074857330809 5.24013058278142
0.319215978596391 1.237875233213289E-002 7.26383154676687
4.21682369901761 2.62708123316926 11.8433486052363
0.737194021890865 2.45873418024518 8.14451695084136
3.50147036267037 4.97179051681262 11.7272535023554
4.68532693248970 3.71338569126743 9.37578729503539
2.28802784966901 3.36572438483509 10.0397081174368
2.78305550848722 1.08155487491501 13.1797268483178
0.221450857029711 1.05285280453922 13.6265831125306
2.06311641912534 5.80284583750742 1.02196390952028
3.94379716721935 6.87293504250422 3.88454696214772
1.87453668157528 8.38337865323516 0.854972325087588
3.87411265731686 9.19669214590656 5.15806641142542
4.40813344404940 9.21172593628475 2.53324234620471
1.96009885156349 8.67985959918082 3.44593276658025
3.13482488282559 6.19419998055090 6.58355331197255
0.665936675369464 5.26718113991287 5.64426618376984
2.63636201075118 3.89366096454237 7.40156073616911
3.69059173951880 7.04000287731451 10.2727241761047
0.755421911942993 7.11539742970864 7.16099885355511
3.97917752726485 9.46410445909313 11.3311164316308
5.31673075259203 8.51539353424246 8.91054629793853
2.52236509864924 8.62681102996940 8.61854376619941
2.54098348122828 7.21735195656994 12.7519143162959
0.216938606355702 6.79787935873264 13.5725984386561
6.55243484323620 0.886462606855035 1.47628284088137
8.04051589744644 2.11555859010138 3.17904993933719
6.26618112702634 3.11512805222083 -3.752286859921615E-002
8.64001780853855 4.26969177119605 3.88280498606736
6.078430030623150E-002 4.67239385531994 2.00363603847037
7.34788163260126 4.51298080175104 1.60459259962545
7.04303506944416 2.11913420452796 5.53914120903280
4.63926741918587 1.54690454940716 6.49438074933191
6.81825206185100 0.823198484867593 7.76175643301940
9.12792646389922 2.62601767964168 11.2876676856353
6.08755331573177 3.55349873714698 7.41410604734091
8.89490738786739 4.97511079530343 11.8977925359107
1.01652397967995 5.26103034948455 8.50780480911559
7.75180156663130 3.86663268130039 9.48945791703648
7.79541168089307 1.12271749329518 12.9411082285302
5.29885678754747 0.914522377001622 13.1701218182147
5.16972356981594 5.63588586289458 0.633891690460348
9.06549433633272 6.94370240793503 3.93171117802561
5.59183259730136 8.24911992080674 0.530029771300555
8.49219596029939 9.47791168573793 4.57897171718075
9.50597692067375 9.00548490520289 2.14360298405324
7.02006800829235 8.31516781407424 2.89914725362529
7.96824916003580 5.82841215557350 5.86080353931138
5.52408597333271 6.13666081536434 5.55314497351076
6.27120471445976 5.71181600618101 7.82896762235541
8.31836903674643 7.55628799531705 11.4114473063239
6.60998495481920 8.08046355105354 6.91538545245522
9.76399073625423 9.67111615351678 11.2361309064142
8.538167198317095E-002 8.07456878832378 9.55030608553828
7.49906322209909 9.47280345750514 9.99169272785274
7.40392849953676 6.37372620745659 13.6401363583940
5.20260139776107 6.99453225446105 12.2506482274811
7.71940259362181 7.52351707090246 8.64200006113064
9.50910308216958 7.24215621942484 6.25002157648118
9.31646768933884 2.45356960156070 1.38593189394878
7.71327230226084 1.43668499376373 2.40751706874041
3.63288098487442 0.741013945484615 8.89519792826918
3.05649922697445 3.02626462996306 7.09057704823108
5.74830019544881 3.04399585603625 13.2165210828891
7.79773135583907 5.48241935674292 1.74846447625762
6.73067163717660 3.94907917293551 11.6921779818464
6.14155249701414 5.64244957633714 9.91410136904631
==================================================
Total energy (eV)
--------------------------------------------------
-765.802412362249
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.70256821667317 0.275634980741570 1.21952528152657
0.429530047700071 2.25302536766115 -0.244077000251437
-5.321975735673307E-003 -0.397657728271923 1.56228198951963
-0.679460249883188 -0.945527992716676 -5.048741070232527E-002
0.859741745280051 2.00719266903221 0.334405247049493
4.55306486180358 2.22427837214888 -1.07054888410899
0.140990713246469 -0.171075670905216 -0.599843491704193
1.61798477413995 0.873066809831702 -0.563642021074142
-0.679083227375802 -1.26843662149389 -4.78944729273178
0.774135310392556 -2.24801252749211 2.67501706727853
0.990969213660978 -1.69932733178771 2.05007146979498
-1.36673772289088 0.509602488209050 -3.64144378263602
0.130659441862050 1.72149530453966 -1.09727190605681
2.28472122279599 1.33186549605895 -3.99094410575352
0.489297782010025 1.05711517831732 0.563578412889448
1.92299663752805 -1.24136291919037 0.345259847388213
-0.967532800463741 -2.58860110876996 -3.48777877395383
1.47510059541607 -0.979988242072999 0.294109112226084
-1.88493636501518 7.732448783209944E-002 0.108838842072449
-8.187058209877196E-002 0.205027605487024 -0.849353318560760
-0.451634541882585 -0.209661067555382 -0.610432495253464
-0.936076596884709 -0.551099250746929 -2.79567447820232
3.658443537801042E-002 -1.26536582213230 0.786687363389334
-3.06220877952301 1.24568372574403 -1.27395820205283
-1.55623039933780 -1.35788558203119 -0.447614603893189
1.92862039282855 0.833746507527118 0.918093160599650
1.85060255887236 -7.788201826013031E-003 1.60191944504388
-1.14892851202566 3.12908549400930 -0.642474070624744
-3.65032222169064 -0.605934390734395 2.70537111967805
0.372894045652337 1.80955447544415 -0.956469647171545
-1.14106267600947 1.09740496180993 -0.166315644681064
-0.570155969855878 -0.462672241047556 -0.846243514827951
0.160236134378452 1.52041492093231 -1.84402302924370
0.956525599002361 0.597255147528203 1.53064889865536
6.903349541895548E-003 -1.83094698724588 -1.57928796389139
0.694536128661369 -0.241061781211624 -0.983024537703245
0.537058581411737 0.336488681283762 -0.604284039898815
-7.409913716120037E-003 -0.106172925671346 0.811824432555070
-1.68553848734761 0.150207190811636 0.399485917248464
-1.66094244265761 -0.168358909086849 0.269829211969236
-0.468419318381546 -1.82982945615631 0.726778754749204
-0.330380993988100 -1.01595935459808 -0.659122060202169
-1.30533317309232 -1.45322761643143 -1.44457181363710
-7.234730235070062E-002 -1.37649847133630 0.369853319672069
0.390770031228294 0.623063389170486 1.49167303773006
-0.763667332419282 -0.565819931393376 1.52102466233106
-3.23512060555304 1.546494797107806E-002 2.76331355128443
2.66385522158671 0.793215451435111 1.80657195097654
1.46661899823274 0.830305037455851 -2.314502737834860E-002
-1.38268865775165 1.62045398922600 -1.73423610823446
-0.383378218104238 2.47424456520672 1.70147059223337
0.493946497195875 -1.12069465571253 1.08009041335213
-0.896348597523854 -0.986228062289875 1.97207015362638
0.543214553045138 -0.149249416318183 -4.885069947993249E-002
-1.49091290382273 0.345920560557385 -0.851543614614072
-7.248570430908277E-002 -1.15298444308428 -0.148329318342062
-0.124682292711255 -0.208749456619007 -0.189162639079506
-1.13416415018344 2.37120126616050 -0.250686871434304
-3.38288920724010 1.05582682568760 -2.90443268339434
-0.602061781255191 -1.33114204170396 -2.21766674557476
-2.21273520786607 0.250885727952242 1.35500585115805
-1.75843796338471 -1.11821303599666 -0.957186582145211
-0.674368955549078 6.737674713826236E-002 2.25437335346440
-2.55785135966194 -0.603497450846492 -8.122125320072131E-002
0.513231362846241 5.020679724891769E-002 -0.395827704994465
-0.214103716152979 -0.847917260936151 -1.88412131740129
0.729136303044415 0.678402280293970 3.07533428168275
0.232260703590147 -0.633714708452765 -0.944342931954927
-1.29577377352245 -1.24133838153953 0.664643182214977
4.56267532458352 2.33376220253643 1.98091576181018
0.157825757068633 -0.489434004087545 -0.457130224100951
1.12224125725951 0.889781207888887 -0.241057192639122
0.825107862966679 -0.976908787268975 0.257910181296269
1.33881161661533 -2.27662680970695 0.869712991984943
0.503997975886362 -1.62769623648888 0.855216712043231
0.834120548877825 1.27814099735440 0.625523959760654
0.542760050558809 -1.87219319578305 -0.172149481018867
-0.500900017568375 0.342038173671909 -0.408732550579937
-1.09032416457361 0.109264921234989 1.21241284926425
0.849904518715077 8.478470632882756E-002 1.33128208101566
0.472237897163620 0.140522556275019 -0.441356363239502
0.787604624336932 -1.00717261193536 -0.533267104299805
0.826329788395496 -0.970460322827083 -0.643208313854723
8.310250312248451E-003 0.835952856015562 0.376911605165532
-0.391453533979087 -0.544769942778700 0.372511434224998
-0.816469296439495 -0.472031367977888 -1.28900572534365
1.93559500735540 -0.197213106652908 0.179661719285985
0.307540686616181 -4.248345182536503E-002 -1.42752175930353
1.08374409252585 2.44415799680045 -0.790603217394203
0.447010621736980 -2.33888672935342 1.98337999529840
1.24928549531297 1.27263051077223 -1.88796417842820
0.192574543589154 2.40950549767027 2.44691287436520
-0.473037680105801 -0.366866447792471 0.159245520671445
0.497209410031739 -8.827586112691652E-002 -0.652937310911797
2.00362183546311 0.435884304514215 -0.187792598416183
-8.624363117663804E-002 -0.480345280125343 1.81333359647657
0.428961309829892 0.543570420685944 0.695659041938616
3.90488151925554 -5.029450313479750E-002 2.80435613078395
-0.412474397897870 1.03024653013696 0.454198921559410
0.235811197148986 1.05195390560681 1.67667201578302
0.584775624901463 -0.149319943988118 0.929783196563499
-0.162533560855047 1.13370843715746 -0.218246159419957
-2.20017975915396 0.948794996455927 -2.99379598848536
-1.62493467115363 -2.48854666210662 -0.924353515308837
0.639229383685333 -0.727488006783588 0.161085109326876
-0.209519472919002 -0.571685500568076 1.00176307203191
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-15.0673498959230 19.9741474027977 -13.1227610803930
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
5.13846041157590 -5.91114817121355 12.2180429604151
**************************************************
Configuration num. 350
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.198753836022107
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90894809700684 8.319792435344590E-002 -0.213598443346730
-2.253179746028675E-012 9.60561897638026 0.108865323681946
-1.048827617802697E-013 1.796853146689810E-013 14.0683549083911
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.62369998064919 1.66618211691783 0.180519317926247
3.61973322578622 1.08134945527402 5.41333876514409
1.59556158536309 4.41981334136827 1.34306584530972
3.67168756135849 3.48073142235718 3.47087592122551
0.772472011243632 1.44667275794455 6.73287572348932
4.07674056680762 1.04355643714646 12.2485223181322
1.58422419514827 3.73120847960076 8.67854569053490
3.80332112166994 3.77383833431335 10.7482586689548
1.56345753155238 7.03178927713884 14.0701391137387
4.04131256351758 5.92637579203479 5.25550139600302
1.18572405655854 9.23392405022758 2.16647541320219
3.43352992157951 8.41948507615454 3.75398296410832
1.58978670389916 5.61043062284847 6.93996160920601
3.58429196167025 6.62024209239220 11.7561329007778
1.03136742414390 8.35124293385082 8.27800816141484
3.78983381642619 8.89863983649914 9.56393511795257
6.59740583636995 1.28288357327735 -0.104048338939807
8.36290756216952 1.43783023603235 4.73813332479996
5.75197326083439 4.25708484217777 1.17204639297759
8.87957620727770 3.57670929146682 2.36825682104863
6.21056144550538 2.01106709398945 6.90723789029782
9.27112029829625 1.28650530758913 12.1451603865225
6.28007789789733 4.55316716895678 8.93941027046893
8.15941731097275 3.79794075641577 11.0202491503497
5.84660969481445 6.82558244974248 13.7070313849127
9.19434266510750 5.50732298311963 4.70315790586332
5.86143010714016 8.90781839146219 2.01595786147701
8.51735876006254 8.38692701005047 3.42483600364631
6.68553083241304 6.51899100989221 6.51285639390268
8.72994941703028 6.40798118787136 12.5639656638228
6.76339111402421 8.82469745301018 8.44875095039645
8.83397648644151 8.61771415033420 10.3292091809894
1.73311646941728 1.18116496980890 1.67822506784062
3.57001294939596 1.99720447069967 4.05612604845667
1.37397401678972 3.33924550236797 1.279721888909382E-002
3.57574504582333 4.38819954776327 4.81884142224877
5.00596502046692 3.64848232637624 2.45900392146978
2.42630072723358 3.68068095112782 2.45696463437171
2.25812209926368 1.41197950092176 6.13717431048128
9.72516719935231 2.02917285647844 5.32005400448368
0.373614014237960 9.57101202658027 7.45876726559590
4.25808534809302 2.57285744715125 11.8300093292183
0.660506150795893 2.44296949493833 8.12723421020526
3.41641479566833 4.93436204222219 11.8235158730465
4.78638932135505 3.68700453890268 9.53103983639853
2.31263910523650 3.35577766665072 10.0679151745231
2.72871038188549 1.05089412240113 13.2287221613822
0.229289180530589 1.07380343592284 13.7875484765570
2.27408645022236 5.85795059640820 1.01564992963880
3.79249188950784 6.85265848202844 3.90925277001927
1.72965720056750 8.35712766634820 0.908953128142114
3.94814222925574 9.20822476331768 5.13726268041403
4.33465288382426 9.03410957621030 2.62256350050408
1.95469693697933 8.70690301648370 3.47952172091467
2.96875928545948 6.26331504900774 6.46809095651311
0.812032408546047 5.29094514341097 5.56474190609018
2.68650552985197 3.95717670207200 7.33197385673721
3.52701191324902 7.24688957397491 10.3372118077651
0.686623553641353 7.19523337300228 7.06903757071699
3.95703904329830 9.54397365437666 11.1740295948340
5.21772934478059 8.50407151160353 8.92318829518895
2.68261309415110 8.42735291206340 8.37043522570231
2.49931237459497 7.21530204001101 12.7839511632470
9.432910596904641E-002 6.82918997067914 13.5743681632659
6.51822436762760 0.841192872309354 1.53927976949351
8.04697875851557 2.15226901603952 3.19268705402700
6.14140114831555 3.06952482160066 -5.390638613709124E-002
8.70232899691597 4.28799928522509 3.85760306214372
2.999373284617052E-002 4.57016393819088 1.92077739440139
7.51453847628671 4.39634812809208 1.69940456056443
7.04715681117186 2.03788857054271 5.53349614243405
4.72437899164940 1.53948236542359 6.47814705716131
6.80808763273787 0.765780969367148 7.73497313791588
9.21632253417401 2.62484516790034 11.3091637717045
6.19064059884749 3.44026551146541 7.61330458398541
9.01176541697506 4.99840379046114 11.8633290853426
1.09263646238386 5.28340261067747 8.56917744929062
7.81002049516432 3.95774399301829 9.40396465769023
7.77308045441425 1.11842463213026 12.9831566755821
5.22226037810701 0.793848492137502 13.3398578389430
5.25090458971594 5.62643429764081 0.495462416120983
9.06667831755096 6.93383382105745 3.88586317077150
5.70474298388842 8.19621688971339 0.519033470130682
8.42317710484064 9.43984171285743 4.66337804207292
9.44927025349779 9.01481776186258 2.19431259623698
6.98019428896713 8.10337252945312 2.84257627132537
8.11920976415719 5.83512293201715 5.94047931387491
5.57622585601006 5.98489977907031 5.41261115505512
6.25014566156851 5.81081589904960 7.88001720979303
8.40833071985556 7.31627912792844 11.3006528904485
6.80190592197264 8.17402070277031 6.71481363314220
9.79594319030131 0.133188711488616 11.1366871636561
9.060709461264878E-002 8.01700670805482 9.56374157517986
7.53331296358852 9.48515579322337 9.81057891868552
7.42942770233739 6.42517926984615 13.5334286294747
5.09564906437481 6.84932278620022 12.2897671105145
7.49127739686908 7.46755581457545 8.68560616474161
9.52722312916285 7.50382818763679 6.63504956696913
9.16743906119684 2.53519260838388 1.38643093320639
7.34517473157735 1.65057347230485 2.52997986416948
3.76946580829354 0.749215610448762 9.12982007602618
3.07946960225586 3.20599382630318 6.94290545615143
5.44300546878490 3.00069063965816 13.2138683790694
7.73697754011966 5.37678432083955 1.58060691243162
6.85868597873690 3.74348595786385 11.7099857869512
6.22964607321593 5.76056362970763 9.85682232467537
==================================================
Total energy (eV)
--------------------------------------------------
-768.864311415859
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.743770365152653 2.11835475133765 -3.25655577877464
1.93101246537817 1.97684592430303 1.08711923873718
-2.49261963228238 -0.966045912946713 -2.06712077515972
-0.647092640718199 -0.156718859087523 0.750032941484446
0.380235299747575 -0.180864666463607 3.64889367765047
-2.99430865362911 -2.25354169117376 -1.73110890880320
1.17626623447550 -2.42569416548890 -9.927498178874683E-002
-1.61658381715458 -0.992000904922053 0.208687430618886
2.68977367650335 0.148643765500405 0.459315687539635
-2.87331425662051 -0.507931775670468 -0.132891961784568
-0.726498965968399 0.108868706557769 -1.50647575433049
3.34814966852294 -1.09759685404664 3.62407266099517
-0.317795581873062 0.672118920255716 0.915612806053621
-0.124862047922279 -1.24560239168597 -0.893138006258765
2.03467031606416 9.843174398585926E-003 0.861972849049934
1.23916216762682 -0.552324343724445 0.666167351759527
-1.81212508251007 -6.322657827157936E-002 0.714479139915749
-3.59308881499619 1.50151955059924 0.891866971919946
1.51684083181747 -0.526387938847787 0.652291562281489
0.444657368248012 -0.180251315844869 0.300578011439579
0.134919364792887 -0.714692823451202 2.56403030845660
0.501040237276342 -1.81171738690445 1.45810914226777
-1.02095367352518 -0.207991700208926 -0.100010926638330
-0.391902755772368 2.52998085926348 -1.10851439976350
1.24734041573939 1.97475543584325 -2.32991569399684
-0.697355017330509 2.65641542792909 3.34532467741981
-1.38809051292983 -0.505224008367398 -1.60955797674292
0.395336486651809 -0.938332104394272 -0.217313544020934
0.903401559925153 0.667433928098159 1.29194997455219
-0.657232112648409 -0.314401527506850 -2.28079714694968
-1.17361662389614 -0.943054954590079 -0.821469332687029
-1.12370325763594 0.648752555894147 1.36785548909800
-0.495071875892643 -2.01941224087412 2.95004325985694
0.581473881081083 -0.503577920499558 -0.813566512354064
1.67924428072657 0.252810877371145 2.04731613093749
0.823011824054962 0.389374608814117 -1.25551033460457
0.463291786303042 0.449306205246444 -0.706685696568205
1.14522691451321 -0.235665893106779 1.21507362270960
-1.73525615614025 0.106825769792352 0.545531629222813
0.209984444211370 4.818551521927039E-002 -0.279448866562021
-0.438209641231800 2.10409536420926 -1.07958420253740
0.876449090181662 1.45514711727802 0.140279393913627
0.538495710631158 0.402702001445510 -1.25153884087612
0.464831429766676 1.42517852779085 -0.377111537562331
1.74949333775255 1.41358306651110 -0.310172891298017
-0.257510522687001 0.150343541813070 -4.801413289612672E-002
0.198235373059775 0.409967077932473 0.309398406225011
-2.08326344088069 -0.276706847630507 -2.02123323777954
-1.38098522992242 5.432713511364150E-002 -1.01388261922761
-0.749052401585534 1.716800425799100E-002 2.877781115341349E-002
-0.622742853937492 0.352878591409221 0.540951551548651
-0.766957863838993 -2.66841059306827 -1.46843904281378
3.19262216180576 0.903184096516103 -2.54239635380831
-3.56579651814919 0.797982710104300 -3.651920275084855E-002
1.96906727792986 1.03280810462974 -0.769075595352173
-1.81215914966561 -1.52852417123455 -1.27694625490435
-2.55984789798716 2.15375650896524 2.38427159766459
-0.791479267119953 0.960702424671133 -1.34016981895604
-2.92536720759764 1.22249849720111 -0.134496089812926
0.224926957232222 0.941708087499537 2.65610229256219
1.09934127641359 -0.133741316475511 -0.356631801268168
-3.54773816722180 -0.137864858368432 -0.267834656815946
-0.295820798627463 7.909833647650787E-002 0.701640053563474
-0.660437152897467 -0.234173889544936 1.11835105948690
0.216770461903670 0.136075643224627 -1.01066289052537
-1.12509488303341 -1.49161493529410 -0.500026933678908
-1.34051058426761 -6.288143307265379E-002 -0.107616250558266
0.561588355643464 -1.17526299787944 -0.557430730645281
1.64509578901602 1.03086175015906 -8.581504006177082E-002
-3.52797277171646 1.99724265047482 -1.49725168083775
2.37615774432759 -0.478310288560315 -2.55962505539051
-1.21443474998176 0.643373007153321 -0.666113112684627
0.114609872234385 0.981836429702276 -0.714028850436333
0.264433282836254 -0.412277967423137 -4.808202442320401E-002
0.199684240120464 -0.738632291470061 -0.677546523700541
-0.515062503156235 -1.39850202611410 -0.133790749646600
0.186108468622124 -0.416504526301739 -1.94995596866774
1.05012979458120 -0.415209418281152 2.02165518733135
1.24609770237249 -0.126790900413371 -0.845648109338286
1.27102582633517 -0.154227388441767 0.690437313326775
-0.515195272221575 -3.24037781378267 2.46128811709893
0.462915473281887 0.648966568714075 -0.952067945749625
0.385136538964050 -0.218108609440777 1.03300037044673
0.228617970785176 -3.195232410927843E-002 -0.594880604240877
0.815615263925729 0.406605525023610 0.492513278503119
0.471012409644384 0.327454296544205 0.411963749321788
0.718241783639967 -8.806081730756868E-002 -0.501411647236201
1.90852685159967 0.474636665211060 0.169986834373062
0.108774902517069 0.668413177485714 -1.69613961502087
0.162409094352858 2.60155134792160 -1.02812028124539
-0.162936809299420 -1.84688386748279 -0.787635023599265
-1.58853719345926 -0.867660096628834 0.410012602946602
1.27522203793586 -0.227004322573753 -1.31487209292549
2.22626233710458 -0.661726146818323 2.14075706068898
-0.622991348322885 3.203167375561937E-002 1.21656134056512
1.53396704480556 0.518051403375608 1.83355887089682
0.406075587591523 0.668952338087603 0.429299768255980
3.05433262033976 -1.52891483730719 0.433933650169907
8.876131008026741E-002 -0.293438426720735 -0.457441738993969
1.38128651117928 0.297698540615785 1.13943911655898
-0.669664557334493 0.331173727909415 -0.717966630189710
1.15554816428440 -1.83071645446354 -1.29923806902572
0.316055337313964 0.575024282331156 0.264840034325653
0.226745006019550 -0.999394491975525 -5.229190238069158E-002
-1.516764055334091E-002 -0.407582647701374 0.222223052655968
-0.285647375406035 -1.03826196384100 1.44095340927175
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-14.8207217086003 -2.56415422219561 -27.0242312954883
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.45842804580880 -18.3568306882414 18.5079422434731
**************************************************
Configuration num. 351
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.198753836022107
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.91122769755658 7.737958831519400E-002 -0.202389526424841
-2.251838996077182E-012 9.60151305422930 6.630648741158815E-002
-9.212266621150531E-014 1.945238227465383E-013 14.0841163792035
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.67305247523526 1.71947111735966 0.141317003500028
3.69609864451187 1.12425783799134 5.40757732016826
1.56805448051555 4.39118807997547 1.28879230893676
3.68202210683516 3.42460063600781 3.45289746051108
0.802123305933587 1.49281613682232 6.86453715535199
3.99558910990654 1.00964629250051 12.2668173935344
1.58154254286201 3.65613969721723 8.66921897030646
3.76552487926999 3.74478028823219 10.7668068341811
1.54877676195609 7.03255650242288 14.0782992370738
3.98170518475911 5.83163512897172 5.29170171898290
1.11436337650426 9.29767834349825 2.12255155031278
3.47474651653527 8.36054112785785 3.76251184468512
1.52610639906179 5.64432653818150 6.96854571587089
3.60731562922705 6.61883330580547 11.6689646268737
1.09115215638441 8.37649798952150 8.25201252464556
3.77205677252427 8.84139370339183 9.67594054605944
6.58569691621683 1.15816240775045 13.9176356394030
8.37628098713747 1.45486652902601 4.67594750707103
5.79631675546296 4.21794465357128 1.19236749593812
8.89355432859433 3.53333826863813 2.42821088438071
6.22533596383443 1.97730973963981 6.83666712337247
9.26905354546659 1.27875645556622 12.1432101415920
6.31796822187368 4.62659580400024 8.89438198738698
8.16361213767048 3.78106178887845 10.9843451276247
5.84524311648634 6.83625403454847 13.7221571198040
9.17720035365470 5.65830894923038 4.71226566416962
5.85967630123016 8.82542890414230 1.99277179089294
8.50390019795190 8.40789263288836 3.43202825890963
6.78611155777776 6.60895701091531 6.45472673047513
8.59883596025183 6.37978645999553 12.5112789370133
6.67273037166168 8.90538478493062 8.30286844852625
8.85163605237226 8.60116999749601 10.3604278783026
1.79839012739375 1.17547754349264 1.71589626857419
3.74947218558672 1.92629815410790 4.00616907049215
1.39678413567695 3.43492864652528 14.0722011323973
3.56297261561301 4.35970368061483 4.76820397231114
5.02443694249740 3.67399245939817 2.47368060537552
2.31504867448829 3.65745288871812 2.54809902429797
2.26683471721200 1.37061986636892 6.17807831561860
9.64765057318317 2.10952299023311 5.46300897947069
0.403512291337340 1.142443257123598E-002 7.37004002815691
4.21611026774968 2.64245785116660 11.9090226250176
0.629894838669369 2.58241511223323 8.08792399507798
3.50787532432739 5.01723465921182 11.8026313346326
4.93120654380562 3.83314286946298 9.57249175523872
2.30100654058270 3.33424026052077 10.0772000753803
2.73032799865408 1.13742692968030 13.1725119728215
0.237093244690111 1.29549393352095 13.7524399701966
2.12630526330766 5.91285382278377 1.02306561128779
3.56997744740381 6.74296560374517 3.91527088049752
1.52859228882288 8.33609483514051 0.913330673003070
4.02566615267828 9.18479270802512 5.12467594399074
4.42455119249622 9.04363249788313 2.58422058023852
1.86672815716287 8.71230606772166 3.51018525073995
3.07285343498945 6.32736783595463 6.53076150041563
0.766417372843861 5.13558173275810 5.49406233305599
2.61691827773381 4.04041568372148 7.26442287007004
3.37006570547340 7.31691505948624 10.2644192759927
0.601629045203249 7.23791501370285 7.03670453183911
4.00984346834716 9.48724403730542 11.1771822637076
5.19461570179711 8.44658333518100 8.81252156836131
2.66860538144723 8.29509393266547 8.24635606742954
2.52412113746399 7.22489312209186 12.8158842928679
9.81678046033311 6.86611960269833 13.4720348715985
6.61561166905843 0.748705883333302 1.38480069429744
8.11325402841864 2.13361266355966 3.14128128822928
6.07043237588909 2.95535290644081 6.947355163384391E-003
8.66215508645218 4.36271227252808 3.81705131716993
5.814691863251793E-002 4.60466609828154 1.92318730639387
7.33818933975137 4.39037196579912 1.66300657120757
7.06196058743999 1.94940475182438 5.40942897779816
4.76563071204780 1.71807835295864 6.45427562354320
6.69814881842131 0.857113652552474 7.79996851606049
9.19279653858459 2.54814967541614 11.1652670759697
6.28349205016615 3.33549064178774 7.65369763690348
8.79664822402102 5.01057031185605 11.7859613588432
1.12583756320463 5.19059625724552 8.43512803626683
7.93370760713665 4.07566806813851 9.41589277898901
7.88426738527068 1.08713390812020 13.0082293062398
5.19707825094242 0.664203603755870 13.3372777888561
5.26037215811426 5.54081472178969 0.463198349584170
9.11260631079855 6.95778855094125 3.84731489078895
5.78866314557692 8.06165311579482 0.536931284248638
8.30578564436029 9.41742201656039 4.77584781423438
9.43628817452798 9.11825558819676 2.21212164936885
7.05877166762305 8.10716120544025 2.80303417984850
8.16452726764063 5.84432200061879 6.03417636993960
5.66809050351666 6.04362332655906 5.39677338710107
6.25817624313539 5.91136161315128 7.85056348537032
8.46667872074263 7.41294702825001 11.2641195620013
7.00783234039127 8.17561723102999 6.60274875122151
9.63619168812752 8.140116413837321E-002 11.1794916158678
0.132219259385565 7.90059904742382 9.46087270987984
7.66872864037316 9.40996860031325 9.72505330871282
7.39999465507910 6.45433831190258 13.5794216008937
5.14703311449653 6.89430378586253 12.2878645992636
7.32348701175994 7.47522290822853 8.64988885101038
9.52086544549328 6.81759604014933 6.97508878798584
9.22948815563700 2.59761464189310 1.40481076149602
7.34482270100895 1.68577834776520 2.44513653226369
3.34314352833613 0.575968795484023 9.17030070723831
3.13992865437428 3.40647731991791 6.73281941737126
5.63704543076313 3.31119528148916 13.1035242169376
8.01807486101286 4.69478566894666 0.950468413684641
6.79717635155547 3.58503170794941 11.5899076158534
6.41121086224612 5.69933521795323 10.0733667995319
==================================================
Total energy (eV)
--------------------------------------------------
-767.722610933470
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.188339722572921 1.98880459563794 -1.339331569458191E-002
-8.883808442371544E-002 -7.408100284317343E-002 2.01279543050995
-1.24913534185735 1.06073247047000 1.34944551513134
-1.02662658971905 0.583336557201485 -0.535572340808277
-0.909904515646873 -0.604993180060997 -0.979327725998257
1.96594703075678 2.593213052877202E-002 -2.26234648093888
3.03640988624964 1.42326863921957 -0.504981600254732
1.85229153092042 0.574965126709041 -1.56321220023064
-2.04258849795174 -0.261182966932353 -1.19709325516282
2.17084315087433 2.12990074779812 -0.406904923886630
1.04801824135333 -1.32147613752440 1.30250096782614
-0.929851456625828 0.358536784563667 1.93475127734528
2.68033707832616 1.68751595135166 -4.29873313249162
0.327544423664090 1.32177786041981 1.34773161791653
-0.677279557498934 -0.423475029917580 -0.114516808934815
1.02790355068942 -1.03486097573291 -4.68379104977572
-0.576396027129907 1.42509992314851 -1.62780442951630
-0.822895340814235 0.112276553236445 2.67515786352701
-1.04806968720761 -0.220998545693249 -0.662636021848743
0.697816264367580 2.81454308918699 0.313149707900400
3.22820864984114 2.65219700007259 1.42897188398816
0.362202516146151 -0.122855889741880 0.596096152970590
0.898984918751859 -7.602965610498953E-002 0.162016795327528
-1.73297628783050 0.479666214544574 -1.95574389421893
0.151700452672868 -2.96590886030168 -2.99459134998160
-0.213281920570020 -3.04607499401021 2.31665109276214
2.13917302232492 0.130622042083746 -2.30667426190461
1.71522734164169 0.580147986238523 1.09256827514372
-1.62443798570692 -1.06912374503379 2.61785518848759
1.20918095819284 2.59264363813513 -1.05128802429012
2.13089383560073 -3.45685597407783 1.68174683222592
1.19325462072541 4.654580150669977E-002 -4.04160549561380
-0.663032807390370 -0.251252556496394 -0.806610547549344
-7.446807599488843E-003 2.410378102119078E-002 -0.939593256590170
2.10671122667634 -1.79777658325215 0.582722189798315
0.761939158409826 -0.709005622302549 -0.389912622217997
-0.535022822378172 -8.686587997033562E-002 6.539563930495447E-002
1.68149274621291 9.835267377782000E-002 -3.781040305074378E-002
0.125947846078075 0.415778924369348 -0.430052551400859
0.785803793208250 -0.951862640933271 -0.205854023071568
-0.209878334300878 1.55420634888917 0.154759304433494
0.497646466296481 -1.11729974824366 -0.244292185145279
-1.17998369976820 -2.26415973643479 -0.768639915611996
-0.344432283786430 -1.01517169876055 -1.21054509652186
-2.26150066670717 0.105859116281286 1.94106125987272
0.121179653482957 0.115275053407379 -7.682633220847850E-002
-1.94599600422501 -0.233548675284031 1.75930588067893
-1.43592294967251 -1.08443409422538 -1.77520369182744
9.073434860658763E-002 -1.63214154701086 -0.239443908507858
0.572640484671634 0.776316664039606 0.168276650083025
0.271593222245210 1.00578245567913 -0.286424452141718
-0.849791823569542 -1.19271464015277 -1.18313250588438
-0.515168001713335 -0.370451543676596 0.142417960221367
0.692682021733287 0.794098036949054 -0.918440485997001
-1.48946741635905 -0.651021962078571 -0.124421797649105
-0.260358420725913 0.778759872912058 1.46732530883062
-0.431364944642954 -1.31451861822536 1.14259563572325
-0.119094666997884 -1.00397042657500 1.09988827715753
-1.91317379667241 -3.72542615270033 -0.117692928330780
0.435515412000590 1.61881608250702 3.29380865282631
-1.68751093494688 1.28423887947038 1.19423170152058
-0.769045702098013 0.588119337291248 0.669479822399630
0.307661410064931 -0.277252294182918 -0.441527447331178
2.66587523844313 -0.254404513642385 0.478202149274633
-0.252116151069317 -0.738077780297178 2.00813238578448
-1.95595022705367 -1.78905787796449 -1.02903483005712
-1.27152375099030 1.30754418643420 -2.32204336425587
0.483948384995783 0.218568124678828 0.778816890966691
-0.831641009779632 -0.254518525830787 0.137651369058541
3.40213467688584 0.172357471737280 -0.686129892046938
-0.742135564976717 0.460374648066469 0.104605859427670
-4.86324427007839 -0.700011668227155 -1.96172494894460
0.740440136360982 -1.10870446434390 5.612179274488096E-002
0.445575537673349 -0.118923676842794 0.772198889838399
0.348886329697727 1.53220289030666 -0.178455101561140
0.963127405254268 -1.05916403257622 0.903741829982674
-1.88377476382930 0.413496516324200 2.33196371026294
-0.198095880103800 -0.373285826291463 6.472054152519002E-002
-2.23246685850004 -0.132058592803923 0.646761727403071
0.235625936655678 -5.820494963174729E-002 -0.569712730674683
-0.531838323172589 -1.64671835646625 0.971587365489457
8.687030423033100E-002 2.55215830493274 -1.49997112239863
-0.656737388400535 3.36351496442743 3.19467798384954
1.25990594371884 -0.295824837898806 -2.93205529303457
-0.713290327016343 0.274450247979514 1.09228135333714
-1.52109443669851 0.205972373981594 -0.175384865501862
2.31409462301610 -0.306686001766558 -1.32044041853179
-2.84593487682860 -0.207561802954411 -1.24739437099656
2.776148898334521E-003 -0.752131982486076 -0.962606499452912
-1.01010162166012 -2.28134230647172 2.60793619342568
-0.946466734998519 0.954401835191614 -0.219622378321217
1.70790737215433 0.477906223494541 1.65915140150264
-0.613081717144329 1.11003758431120 1.43711379100487
-0.977168072374421 0.917785104559009 -0.223447508935084
2.299841702611551E-002 -0.569941102893375 7.918432053818820E-002
-0.647940832911568 0.560094919653730 0.221316221035082
0.315042401951306 1.15088545324546 0.137611150511612
1.99733170869032 1.98154804573109 -0.273899072581541
0.104787055777140 -0.675652468621088 -1.06189645384750
1.85812217976744 6.969648363350510E-002 1.32486632366650
-0.285089371096433 0.763420638408239 -0.244163583735063
-2.109225331457731E-002 0.150485769527298 0.106025711176578
0.938191465753250 -1.47904025977172 2.02924568363022
-1.25400812917919 0.554346734859297 0.463491609484652
0.269121844959414 -0.415415048609535 0.348288741474413
-0.493241958030133 -0.788629641191462 -0.163830606263159
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-28.1572672324805 21.4603497629183 -38.0355040783380
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
5.37555805424601 -5.96163955324926 15.5012548674854
**************************************************
Configuration num. 352
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.198753836022107
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.91352465190966 8.143377468454872E-002 -0.188605083774483
-2.251006126334394E-012 9.59492863149373 2.518980488643179E-002
-8.654576103308824E-014 2.030239224802912E-013 14.0799249320477
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.54836819280047 1.82577551450634 0.131047358672506
3.67143308434390 1.13375929651251 5.41284916310381
1.48356302818706 4.41889309465535 1.35578382205421
3.66439050520097 3.41516119273882 3.40789122935308
0.814867649534750 1.48130822475642 6.81665257852648
4.01269122419112 0.976662884807302 12.2439959891006
1.71531664046557 3.68048927132780 8.57528769075835
3.86360853042312 3.75202157508534 10.7026370893641
1.52864475384665 7.03246436348107 14.0221696675895
3.98910899008514 5.90873987129301 5.28664607360806
1.18413715154467 9.30059310211495 2.14890216375923
3.43745440376309 8.31833231313196 3.76754757779087
1.53416907834993 5.66352375994741 6.91330215003154
3.65832888476661 6.62673647298602 11.7454879102227
1.09355726718029 8.41584711913390 8.11082699487161
3.69429483278471 8.79414499110496 9.53925088891078
6.48324473101591 1.18772666727083 13.8790746437897
8.38343012979206 1.48812765830165 4.75639114227717
5.80582916635143 4.21634494908502 1.24203199755248
8.96438619249912 3.62343289396064 2.44474740410186
6.30560550935454 2.07662907607074 6.88273942077710
9.14985257969880 1.33944063791847 12.1730249321080
6.39541908683938 4.58892513362768 8.88588414988200
8.17026146718263 3.78814876259503 10.8567130923917
5.90020980166648 6.73922992310029 13.6980388181359
9.26503851854889 5.59864771101915 4.71733928671522
5.93340705469214 8.89601983212464 1.92060182088275
8.61529147661638 8.51107128678316 3.37894014097863
6.86855007377646 6.55786632085209 6.46464226438790
8.62253090457088 6.41222699932442 12.5050069176167
6.72444762591904 8.81995368570832 8.28377220240396
8.92051561889901 8.54578514283655 10.1775394916188
1.79951689859178 1.13977406522528 1.56800152425106
3.88908928266337 1.89409461204603 3.95969808637726
1.47263218289727 3.42618098742068 4.574398584000406E-003
3.67927390949977 4.38966238004113 4.68441531770912
4.97820759853893 3.61349346873239 2.43261296960727
2.33333745199726 3.68617047196818 2.57733370530894
2.30353438981979 1.52985261960334 6.23134927235428
9.66970226191222 2.00523967297240 5.49195787177156
0.408070584774122 7.081709338634730E-002 7.42853985353991
4.31606023565395 2.66549584694340 11.8835893569412
0.651136862200440 2.46512935641921 8.06175173182246
3.55625296562363 5.09676004235009 11.5924184757743
4.87747699968287 3.95965887337027 9.56031052299923
2.39039097685514 3.33840743240082 10.0963955815356
2.67580389002146 1.09218246641998 13.1924581444112
0.189865942937457 1.37298915589608 13.5954345245701
2.07772967871181 5.81621824526208 0.934820743521974
3.50091372173532 6.71145294508110 3.89612431541923
1.46640891930208 8.27155048549596 0.906000483793011
3.96493995052056 9.07852085853139 5.12899806566153
4.39754242435530 8.97036726511974 2.65100268930850
1.80863497676060 8.78224023324621 3.58195994410798
2.95886428569949 6.18553492645369 6.57204199894328
0.774121764176196 5.03268818249269 5.58832716684688
2.67436400200970 3.96742090354158 7.29729432382462
3.30951060484518 7.38088158481541 10.2944460651190
0.630661376363047 7.18699886848038 7.04315470229110
4.11979103500964 9.43395716016794 11.2232834485794
5.14730958792210 8.47552732692380 8.71130388197127
2.63724058461624 8.39874994421280 8.18711870629194
2.55968579286303 7.26038733945857 12.8630584552965
1.345889193703536E-002 6.66862802037534 13.5797229118269
6.62551815580945 0.739743032657201 1.36359572994075
8.03112186507577 2.13619510755593 3.12854152850044
6.08123025026600 2.89627488418751 5.912249760793960E-002
8.58134257307235 4.36740964804199 3.81689876924787
9.90863269799598 4.81087276597227 1.73089199233943
7.47916538387283 4.33100110521166 1.65512811523921
7.02854941229244 2.06490984333609 5.40743368729301
4.60599008329061 1.82691362734319 6.56021515774051
6.57138485158056 0.812119734744503 7.85740963255997
9.16814314634892 2.51874468937352 11.0854640498609
6.34775947841655 3.42897367114779 7.66130387013639
8.78169891780655 4.95710570882971 11.8534337595220
1.05728634928304 5.20628552768691 8.58676324231271
8.01231465120796 4.08676684586011 9.28393765205197
7.85274874819424 1.12212870421354 13.1178289185712
5.18283420580469 0.560017048891524 13.2956498317585
5.15418745099643 5.36938649534822 0.359331160055316
9.24463922882925 7.14229313334861 3.87283818040711
5.65304385074333 8.02175978753668 0.640205741335754
8.41256700353729 9.42747090995892 4.70180378537164
9.47509727343539 9.24284877335704 2.19232547989473
7.06473658507528 8.08747404587082 2.80243891771429
8.25832314892459 5.92822879125179 5.95478701593451
5.59898878477994 6.14001005743518 5.44628593222369
6.23829371895710 5.79805199192937 7.64789422085333
8.46010314992927 7.47075802922606 11.3063567130654
6.87304323367423 8.24316590207405 6.70591377754790
9.65014558164362 0.107982512340807 11.2372171826104
0.106808415983349 7.99590620923557 9.34748456204362
7.62395557764106 9.30770725123782 9.60505243531978
7.45664277012095 6.38580188158732 13.6357423933545
5.13778586827980 6.97346567465742 12.3071367209574
7.55875484301488 7.39025182214404 8.64720769616943
8.44893285282981 7.11207366682671 6.74161622593782
9.53259362478039 2.69935845412640 1.43303320409473
7.64950857070875 1.46565843337852 2.28325913406084
3.14172613306153 0.671005036488423 9.24124054568575
3.30832660560186 3.36742774349528 6.65339744429067
5.41990174177593 3.25016973068058 13.3925907040553
7.84179806318509 4.82688458454981 0.851713979896742
6.82177923821598 3.62357154565496 11.2789344741392
6.37681453175757 5.68153947324542 10.0042947946985
==================================================
Total energy (eV)
--------------------------------------------------
-765.710619908768
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.70091143769947 -1.76442277662204 -2.92038583231361
1.03445863794599 -0.805457342444342 1.60374716002299
0.415654180735496 -0.597426050454833 -0.401439705578886
0.489629081054426 -0.437182733795502 1.47922983642748
0.448403978115223 -0.359285615005216 1.12695453292806
-1.66016897271713 2.04442346528289 -0.226981650629911
-1.02687213371562 -1.21751584246361 2.59124546799187
-1.56113266176739 -0.246046451588501 1.02571995277305
-0.568019657469508 -1.38716248725716 0.430980061738155
9.583074708591569E-002 -0.120770268398091 0.129320575386516
0.425981423932887 -1.24250246805482 -1.18672220627324
-0.853414099642769 1.09944516247992 1.35110064253389
-3.50423370295654 1.86044185031994 3.43345397451255
-2.14672197834499 4.30293997200671 -2.12932120001127
-1.77122881004162 -3.71671866475142 -0.604495628703673
1.09544727027089 1.65208330291690 -1.43319643941302
0.169189246278971 0.895293413948890 -0.259095420964663
-2.56801853328471 -0.818381952807867 -0.548766061223236
0.615737499405800 -1.79532325866203 0.159661898958983
-0.610374124594675 -0.351344321212898 -1.28776854843636
-2.80696922381529 -1.80901017748852 1.59493658039856
1.15658501873853 -2.05071272800989 -3.12827714602139
-0.527398756697310 1.64838340252193 -0.215158260427010
0.744393644350241 0.919861859006398 -0.568692775969996
-2.25390881249356 1.03152388881542 0.491690188702315
1.15641985902118 1.70717976137770 -1.47158909435221
-1.43745060481981 -1.19367932335242 2.19562063281379
-1.28747174152435 -1.04433527319198 -0.182897698619947
-5.59932772002221 1.49358775731131 0.820309480020807
2.07984281021678 0.425482574505766 -2.24229074157204
-1.57670190073058 -0.694845608910450 1.96309183207792
-0.216581013470031 2.17878035254083 2.34830087330795
-0.774277908572170 -0.538578183923579 1.76403993933981
-0.897759728063752 0.131110708010740 -0.173693145138058
0.795390652896739 1.28455119917997 1.91199465758321
0.585673431060405 4.717846244238765E-002 0.674897862329502
0.431162698649246 0.377475715732050 -0.298399936460789
-0.853010005106673 0.303541095393377 -1.10193982174553
-0.243525417012227 -0.769190011255108 -1.85426487780591
0.339613611408311 0.761343500963262 -1.14705078804016
-1.08239687093868 1.47260444480330 -1.21260333611822
0.318626171083231 -1.50445758527439 0.412929556223623
1.12834566316196 2.24088018203483 1.41977063617401
-0.194212415827318 -2.48187247879784 0.322803768295027
2.05323162637071 0.176632065210037 -1.61578334452028
-0.805306545711336 -7.942836646012298E-002 -1.93051231077504
-0.326093350464549 0.881722443296185 0.680410980117429
-8.377341312043672E-002 -0.258740985290970 1.13957116858620
0.739592712976663 0.747144604724116 -0.500559042913945
0.175351626441330 0.560633794537515 0.476883297750633
9.735780047372668E-002 1.99057174465844 1.57901409168378
-0.924534786918889 1.64753520118839 0.497940691871912
2.53085295138771 0.291394709140867 -2.02988683345209
1.49295428906041 0.326080532345971 -1.05832115928796
4.40099840380538 1.37913983138238 -2.87590597849394
-1.47065939634727 -0.110604727582493 -1.25962938324928
2.03116418748864 -1.73338265066827 -2.17162959144976
0.147725044858466 -2.01727506791010 2.12479730985057
0.684658115144467 -1.23335113298215 -0.680266461343456
2.070733135960822E-002 -7.026423157496750E-002 -1.19484091217900
-8.622902552200880E-002 0.303935472335802 0.906964951417606
1.25690860764418 3.523824947542634E-002 0.639845379997588
1.45709059990865 -0.589300547330086 -1.49888311399858
0.319643130570586 -4.696725057947620E-002 0.142915563673504
3.650783889700906E-002 -0.262820856377354 1.15419859644414
0.297767052556708 -1.61107591923320 -1.35977045915339
-1.73466214890640 1.92044533846411 -0.920154552830981
1.25217024549956 1.57250002281791 2.65921865661256
-0.195546793964682 0.177164880476796 0.625593285410140
-1.27282422007543 0.834191613631382 -2.00728966112946
0.294508321677734 -0.142290989726441 0.276003187163893
1.56407081012109 0.250834555416378 -1.21015754274995
0.676942862044353 1.74429764802423 -1.89021428741315
-0.644874889677170 0.840376105813856 0.549133891071170
0.278136394319379 -0.119948065419114 -0.680264141264094
-3.418055459660348E-002 -0.542548553114483 0.207601049918853
0.960154765328304 -1.11756225100073 -2.44637199476392
-2.283096986242692E-002 0.151233150189330 0.153781750918015
-2.21992700929144 -8.180229458323635E-002 1.467426408613322E-002
0.712139400931304 0.282475899310943 0.564316185171153
1.16804715908480 0.586551842245516 0.135087462095524
0.835908432328394 -3.67521592889123 0.992720466184104
0.227878773776212 -2.08394711290090 -2.06394527438662
0.115489078494622 1.78854036621097 -0.742790516594135
-0.432775379576702 0.603704722302274 0.378464576022734
0.612279817515904 1.46595393137813 5.478201626350040E-002
0.194536188010575 0.317893172761886 0.375465202934172
-0.607474371567145 0.588717529086753 -1.61317613344900
-1.242835900400761E-002 -1.89787490358747 3.26723062324664
-0.609082052840193 -0.932875286765255 0.791041288016298
0.832114314787318 -2.08607263626570 -2.76583749113595
-0.876590309637320 -1.00325826307679 -0.239581520703658
1.20455925461723 -2.152282513375903E-002 0.389886048502136
0.685840386167330 0.372989026449674 0.856754138298673
-0.434439664220859 -0.276358057932750 0.555467921258067
1.58153275975240 7.818877147943581E-002 1.20687524099450
0.189582768584999 -6.546267505870640E-002 -0.387364789494135
2.05845150895555 0.371586826990282 0.608129398905242
-0.299261740495488 -0.682151580353747 0.365936957202333
0.706344953916022 1.25070330414364 2.20308076707079
0.581441941600928 -0.724850116546631 0.448324103022578
-1.64613737108468 1.30765851951974 2.28608024059540
0.735275858688875 -1.32571259425110 -9.173224196365920E-002
0.222903861310735 0.170759987954215 0.543593306377086
-1.01479839949965 -0.675163342485163 1.01070096780593
7.781522405168288E-002 -0.505261756205667 -0.298295399729057
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-9.90405707826541 -1.28329909759596 -29.8487633763354
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
18.0891769927730 -4.88150649398147 12.7000478877895
**************************************************
Configuration num. 353
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.194376643766315
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.91913937625273 9.598075934349826E-002 -0.184744083689907
-2.248919342111252E-012 9.58897849841767 -3.311925521835538E-002
-8.756004854786993E-014 1.997298086344807E-013 14.0691108124392
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.57934356722872 1.79101831155365 -2.839653526845267E-002
3.61477774011592 1.15268585663332 5.48495238507598
1.54122788047513 4.42013162032494 1.27237546340636
3.69453646487356 3.36599807650458 3.40159507465116
0.802220428171134 1.58509519963542 6.77965342283059
4.02025148228505 1.01667412013173 12.1824532696799
1.71166568571000 3.68714137375212 8.64664607620188
3.88005111987766 3.73402402578903 10.6754496582263
1.59931668931350 6.98000221687863 -2.035687719986452E-002
3.97650786584515 5.94753439181835 5.17647358562945
1.14559377436805 9.23514887640115 2.09003312698374
3.41917606449855 8.40195292957678 3.78084646432262
1.54278179288433 5.73110278010209 6.97515543309194
3.70454911968043 6.81461569066876 11.6661722301108
1.06655053729398 8.37838547041989 8.01232537914328
3.58607639128735 8.87962803203894 9.48539499127874
6.51685296615927 1.28190538927774 13.9428282084807
8.31459161364131 1.48486883789236 4.65512882499158
5.89011453401775 4.14555747697529 1.19948658542947
8.96502826551688 3.78808476410618 2.44586253320817
6.15201756186511 2.03915110467461 6.87984367415361
9.06369003206921 1.29060575854859 12.0684808047972
6.44264469786193 4.64417013363254 8.90621829335514
8.26286713378757 3.84456508618990 10.7717921116311
5.84729734350657 6.66840024638830 13.7254952774645
9.30090664089776 5.68649192811532 4.75897638553811
6.00617008361007 8.83525894720682 1.96434870198349
8.68772477082119 8.47472601367016 3.23277528902240
6.72442939061485 6.48444275342273 6.42559706463555
8.72408229444878 6.39735082245631 12.4383321427929
6.76856359185222 8.74524048849617 8.46010110877805
8.88454887300739 8.58816579849466 10.2230449212953
1.72095246872577 1.06216013598584 1.50656856438137
3.75940782602793 1.93684533483301 4.01339930210247
1.57965835950846 3.42755939567833 -5.630513113599153E-003
3.69362434832641 4.46005595260392 4.62452005415168
5.07739572586171 3.77725874653466 2.48517587768362
2.40895830163689 3.66082533524254 2.52660061827225
2.19375365557322 1.42992077211253 5.94845138342136
9.65678236253409 2.05218705503363 5.40993390654214
0.384356517397326 8.998506977787141E-002 7.39951888820672
4.44189171779655 2.52986228404698 11.6885663023586
0.732044879099706 2.59658097774396 8.03211448657823
3.61940515475409 5.10087154760291 11.5404193499210
4.89595264384335 3.86138403980766 9.35191188034015
2.44147387302462 3.41332292785966 10.0093880666532
2.73212796049741 1.22712831650440 13.1377692385954
4.107265975050232E-002 1.42134545388715 13.5757157584793
2.20703889343163 5.79994883145328 0.809447866107308
3.45277138772983 6.83479996060841 3.82381939841853
1.61172999588926 8.27446361890660 0.892936137854301
3.86376904567595 9.17153418021954 5.20693523082254
4.50714599324316 8.80186672661527 2.72099243845289
1.88987372593420 8.92961768758008 3.54052082661763
3.02396045187332 6.30177509035416 6.45758134861775
0.832896384842988 5.07285631707364 5.59651887958705
2.96613932689975 3.93389205594893 7.50989179241526
3.29079311521892 7.27834476457175 10.2114633165236
0.797780068113051 7.17156406756087 6.92173350494394
4.05051206417089 9.47438038845442 11.0849767914839
5.13730273285018 8.62470605194389 8.89124122137221
2.65810726827186 8.52477886950539 8.14154482983037
2.56459125098733 7.27395542900841 12.7559576530370
0.203574749097047 6.43754928410594 13.3874229729039
6.64255308837608 0.690813503955199 1.32992131843398
8.00085502044436 2.16445946406599 3.20300942281717
6.09864948693097 2.92282121546502 3.666108234555503E-002
8.79825607287588 4.38436483494119 3.93580277790837
2.435280604706925E-002 4.82753843391236 1.86778498290856
7.56069634441965 4.41017468391792 1.49315919816054
6.89195120149738 2.09196384407505 5.37492200686504
4.61767177946571 1.97726225471930 6.45240160147854
6.73160724675377 0.800719937097918 7.78386051801526
9.20123964571356 2.49622622704260 11.0050623520309
6.41400024175164 3.48213580071309 7.54158381570369
8.89053832826007 4.86185940823142 11.8328697292625
1.01086033274456 5.09552408069593 8.38283533160345
8.07410717855296 4.16253906521489 9.20074166002895
7.68448935117534 1.12824244850767 12.9236828886558
5.21172683170308 0.669447493981604 13.1766073237725
5.30069573736197 5.27719969014118 0.284325959556169
9.37695882995404 7.14043799191599 3.86963033127728
5.66292686968020 7.96156302813868 0.706454455560941
8.50714487929706 9.46164362718554 4.57321001712979
9.40800024990978 9.43682817098419 2.16783833133535
7.21890623506909 8.22209028341025 2.72515281494466
8.28901017976933 6.08453003762281 5.99858227498988
5.54784857387784 6.17444500363053 5.21506522148414
6.20855144332815 5.73091371634130 7.69410375601485
8.22366226084445 7.46111634943428 11.3099351795730
6.88732866522061 8.12579316974076 6.60859023531873
9.59726063077129 9.60248175411372 11.2486906934988
0.231563941374900 8.04083896530710 9.36091869849976
7.70430508151450 9.37432844434259 9.67210272048208
7.53378697762685 6.27385206264354 13.6977477069683
5.22459423131337 7.05213030785516 12.2817896712985
7.25984956429095 7.28629517417489 8.90470891830677
8.90375455674978 8.74729513142858 5.57523905205619
9.77089761621575 2.79511802707786 1.73475677146879
7.70156083317365 1.60497194859524 2.38503739831412
2.97713985993204 0.717602467813600 9.35034407265815
3.40937509503777 3.04865252004754 7.10117314438268
5.99167655396492 3.11772831575071 13.2725688739348
7.84276874990759 5.46563409711271 0.949592948233757
6.98466435771631 3.34105122383538 11.3503655575883
6.28372105627039 5.70804812906928 9.93757889816145
==================================================
Total energy (eV)
--------------------------------------------------
-765.892990296514
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.72926988764342 -0.973715824993815 1.14039159898078
3.36670569897793 0.298517194510279 -1.13352945330311
9.323453036699561E-002 -0.625034433954194 2.07334495105699
0.611971288724625 3.26087223752236 1.74926214523320
-0.303740231219956 -1.80129625026602 0.681653700546525
-0.147640428610723 1.10075249146829 -1.32743040800985
2.92237452410076 0.199057372240633 -1.91525457940546
2.31606539880278 1.25067108135715 -1.69789474580011
0.450646582121728 0.367761844727788 -4.00499539960760
-1.62373949182555 -0.176523862722702 -7.146397590000990E-002
1.55039305795734 2.06255754476470 -0.258786992406541
-0.189361546944095 1.07340448837558 3.03392908781619
0.815718376241814 0.608302885050139 -2.12779154255669
-1.21094044253674 -2.62802749977138 -0.951270900641642
0.498717001680677 -1.42587502271091 -2.359434678420362E-002
1.94152223412116 0.188088585764163 -4.083204380164091E-002
-2.59418347544927 -2.62552020703920 -3.31134321164324
-2.43577216412195 4.56976557713580 5.27158685297718
0.714821950553225 0.146014528267913 1.32164789906616
0.675847084738687 0.873000453945524 -0.649530735966439
3.29178379778622 0.573295185806109 2.96366217270677
1.33085402704138 0.545618411762016 -0.750061519871248
-2.35949930792950 -1.88202143620299 -2.02893352141338
-0.666106594289595 -1.84965473078815 -0.568526364478170
1.00530865173889 2.27493156585877 -0.882087348926285
0.823662420779392 0.743919470133486 3.29172247526495
-4.00133585453261 0.726985063603125 -0.302880463925898
1.18648558741285 -2.35185633797285 1.56977930589451
-8.135484003578142E-002 1.28482674755753 -0.459047359241025
-0.439694756781676 -1.26840179400476 -1.30239929438540
-3.14985594992881 0.111436332346063 -2.18540288462762
3.25744019666650 -2.68528417153744 1.498883333952981E-002
-0.643537576228624 0.806801799742056 -0.443020688786674
0.339995321818775 -1.93091698063511 -0.168575650877230
0.211292324452937 -0.320308640081376 0.572812461433847
0.147415617764610 -1.65609078866087 -0.755832943235807
7.495995043320571E-004 -0.991681844763597 -0.250271566201382
-1.77151044784447 0.944174191580729 -2.43776052199232
-4.05027904893322 0.960362452160380 1.80155934872070
-1.19555774361834 -0.392606525782986 -1.02803152666528
-0.724406219829487 2.22785280379786 -1.70040115100468
-0.600106818544995 0.821161248529749 -0.260864528512501
-0.748266552346536 -1.52982110141969 -0.540084327029182
0.498699073446717 0.864176624528565 0.918910510049882
0.272082149347857 0.258613727091886 2.46102308507034
-1.27348875152975 -1.03000885723924 1.56681048012610
-0.258972209369366 -0.420077984112542 -0.297486162529389
1.90429730089908 0.162054141994328 0.767943537273002
1.14944370308309 -1.40134696046076 1.51711824873888
-7.793809165118960E-002 -1.38952866670793 1.01730837608579
-1.05260671289644 -6.388647758226645E-002 0.649240530540180
-4.580766163433053E-003 -0.784151662875425 -1.04194376368789
3.86234237101944 1.95418796471803 -2.66632769471701
-1.19148592257622 0.320203520674039 -1.83363814548493
0.985432042745899 -0.696278157945063 -0.578037397402587
-1.20197782330362 0.197292737431582 -0.652514984510800
-0.598271589112336 -2.61950644636477 -0.779509642840748
9.797683881768675E-002 1.53347789541460 -0.562540056370743
-0.982954591659867 1.65132787491336 0.596767508597900
-0.456836221473420 -0.882076923775608 0.238275229833923
0.513278541402187 0.380988694085510 -0.120269068809255
-1.04059875495929 -0.734243671238932 -0.468202779579573
9.583223493834940E-002 0.134212416712219 1.02153156140452
9.098864492841230E-002 1.27954551162426 0.997856566730225
-8.206278109758566E-002 -0.394462885768560 2.59198171143456
-0.126590432228135 -0.498292490192284 -3.34566132553760
1.23849915051917 -2.30737837467405 8.20879446992530
-0.417686259543709 -1.575048064734767E-002 -0.706069105720293
1.15855767116142 0.420079648846734 -0.313962360105585
-0.411438765125401 1.73448169280786 -0.312840623766564
2.63233595104170 -1.96837780660303 -1.51478999093249
-2.38884218202889 -1.06952799341245 -0.375443256225988
-0.377888063189917 -0.141420037775495 -0.836718251178639
-0.291962140673120 0.229784651996456 0.112030078423533
0.340349572340413 -1.61003616293639 -0.356702453190873
3.763564086418933E-002 2.25670746517079 0.956474418101522
-0.321259955543168 1.32094678864322 0.451128331027177
0.136207053053321 0.349905096816853 1.20171605957626
-0.287465865308158 0.145131129063025 -0.200612369891430
2.51116796718282 0.116238566407233 2.96040960129705
-0.670099832249839 0.498921772257482 9.774283324539927E-002
-0.233871640095495 0.242815980398344 -1.10911963943596
0.231588393320791 -2.70120209100568 -2.56620499585660
1.25545667853127 -3.17212641986406 2.42320699505285
1.56581602655614 -0.661278784826932 -0.464570250767716
3.270457108328784E-002 -0.994848183951973 0.891320520555740
-0.194567935697506 -1.10532357139087 -1.78859749355303
2.16214403578370 0.713819529801581 0.803198095376628
-0.180320040044973 1.15371282734389 6.479570094903060E-002
1.18429442846321 -0.846745836105620 0.771362233924648
0.208016471816767 -0.141299831496906 0.834488104919877
0.879048850329712 -6.094714185607517E-003 1.30062235819638
-1.85570316266797 9.015027026314910E-002 1.97854824640734
-1.86225851357281 2.42715326397744 -0.683998506216840
-0.451071729690090 0.637798627627849 0.151006878946319
0.720109054017316 -0.242672123329380 1.48914885004568
3.447308241229936E-002 1.09320070027109 -0.495916356818400
-1.64314048273269 1.88690497937435 -1.36898554455445
-0.574518300717063 -1.06530220152709 0.321210063468105
0.340141474932858 0.347106573015279 1.34664314075519
0.297083299344454 -0.132163637910874 0.190028198143458
-0.577716085389995 2.64090291362677 1.14701479929325
-1.70301167313508 3.03084275717598 -9.17884550984211
-0.543148117009425 -1.98838449561366 -0.332366348099792
-0.363218241364111 0.299407983372263 0.183721917348827
0.405973851178809 -0.187747242590660 0.788670652177443
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-22.5910985235386 18.4114271361388 -23.8640719790217
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
7.19880113611986 10.2427185128838 29.8399373443589
**************************************************
Configuration num. 354
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.194376643766315
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.92073486227835 0.120650424759483 -0.171733108841730
-2.244517740403301E-012 9.58532473499822 -7.137187908634141E-002
-8.900795290266406E-014 1.790563568225901E-013 14.0676297781032
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.55411086438286 1.76489840766534 13.9900220074798
3.52708338591891 1.15195562326328 5.40668551673178
1.67109006055664 4.43961263555528 1.26189739768750
3.67143226338465 3.45817412236045 3.36883462812420
0.661870865350995 1.58728290496565 6.75167409381061
4.04259397473170 1.10737717002775 12.1050243644107
1.73854403922760 3.71103190869929 8.60467937876912
3.81831584434146 3.84741316298408 10.6523484386649
1.77354177791721 6.93014702749499 13.9137061338708
3.99754886955522 5.94746631933406 5.09627811698121
1.17679727095872 9.33297402126120 1.91219231326867
3.47983826819886 8.55289801786974 3.75901076264520
1.63251500403013 5.88391281113626 6.86183975315840
3.74947337621085 6.78120509543035 11.5343528784160
1.03062811688226 8.34142781094811 8.13322393708011
3.65080622341616 9.02993458682009 9.45338616745438
6.53800656334422 1.28609105640074 13.9022982038533
8.18642034649549 1.58501260070690 4.69875280995211
5.86520941510127 4.20031821939130 1.16492687096570
9.05747694186955 3.90073395138202 2.36371602018283
6.25772530266136 1.97860350182381 6.97448567938532
9.10993173627283 1.32713646145992 12.0973829680641
6.34530852946068 4.63850976669494 8.82712713751527
8.36830743357006 3.77730426382014 10.7803322658517
5.91946506660247 6.68610803090145 13.6170169570711
9.37093165941069 5.68615048563016 4.78172046102441
6.05313743279073 8.83413880082535 1.86651791915371
8.72683899118754 8.50743347162095 3.29661848845807
6.70949399931218 6.59267398775285 6.33751724550542
8.80117395739167 6.33651228617077 12.4399081243406
6.67955739104260 8.70565274571829 8.41721692251300
8.87650894948726 8.53494994673988 10.3013725104441
1.42704351238512 1.22030879842707 1.47029084071666
3.78498278556482 1.87090612919030 3.87809881816019
1.50090534627716 3.34557328821135 7.144081675638014E-002
3.70076199654568 4.38762681220552 4.70357593512488
5.16202455078918 3.87740680566632 2.57204990039592
2.50979853801920 3.58639385130899 2.41549639143444
2.03650744918564 1.31422118990183 5.97184765354427
9.51222588622471 2.06307110312118 5.56847511935809
0.164715892382509 9.50649269543213 7.17051597696692
4.41238820716236 2.55077652133732 11.5868971758770
0.792589463690278 2.51621771572416 8.10908338653961
3.79469043119173 5.10444571507324 11.5926066126904
5.02042363426591 3.77201793962496 9.41888291086627
2.22136961739763 3.42917493024271 10.1659892683103
2.68581510460597 1.24584055079351 13.0058170286584
0.131933958137801 1.33016277622322 13.5406581321906
2.36725150101733 5.86389603457732 0.818406490776069
3.41635225733713 6.93873323500756 3.92499437949341
1.72210645770475 8.21759129042611 0.840600508466528
3.89371706964920 9.17518586547585 5.22468579281145
4.60745731954173 8.79303140075717 2.59237813619571
2.07633505479312 9.05107512635588 3.30725021738881
3.18248897979008 6.44107355893151 6.46302835890309
0.785407807271459 5.17127896898340 5.62382608273197
2.83376346420119 3.89387620022630 7.43534196513912
3.30089672764272 7.35299778729793 10.1444100912535
0.739804376164256 7.30325049923511 7.00895633005707
3.98822161383909 9.46215900592667 11.0172500157350
5.16688174543981 8.71004710547489 8.95995254761431
2.59978117116088 8.42963827260586 8.01508788053518
2.71069337492918 7.28263572918993 12.6798216233142
0.281659904306250 6.67287442420758 13.2709255265749
6.50586071054177 0.804032674151586 1.41090468941609
7.96782414023378 2.27594816499525 3.13557079304854
5.96377769385246 2.91992275293150 2.295075544464370E-002
8.74712175248084 4.50726498268510 3.92228034904421
0.302201303020278 4.79219161514798 1.98329825847675
7.44451702297881 4.69975178673992 1.39061465670555
6.83868290505885 1.93468256122213 5.49743674234088
4.48901540389749 2.02497899533969 6.49919912125407
6.87744284312344 0.782542165705406 7.73651979702559
9.33251481790649 2.50840377976471 11.0311058429973
6.55626225737060 3.42268319737488 7.51137395412220
9.11123843039460 4.87131530908502 11.7234686334184
0.974656404330501 5.08544841489480 8.24800489137907
7.98611961190238 4.11996820777262 9.27787047782171
7.59660148143995 1.07557577224651 12.6857068774274
5.21253369444228 0.776742173341866 13.2482482743158
5.22990049793486 5.23151522456192 0.169666118654175
9.36783393217633 7.00953718214999 3.93827877415703
5.86913151058226 7.91408054846600 0.583511473336620
8.43398157476878 9.59247000022473 4.46535615729731
9.46355126761851 9.27690003575497 1.99004572553261
7.14335442919207 8.12357823663833 2.75588952776077
8.11032058406558 5.99470382937106 5.84597845088243
5.57885063680896 6.17809120561687 5.32068696060279
6.15195962621814 5.85795300600643 7.75264469326215
8.27823469546046 7.43075405011616 11.3594015038810
6.95713168584970 8.18771800610240 6.75919198551174
9.80213893421466 9.57925708963477 11.2825865386476
0.195750491466832 8.01233583053753 9.40797120021470
7.71482550198496 9.51579496572255 9.67951660377926
7.54032523524356 6.12736515501880 13.5881543660282
5.23667483941422 7.08078438010623 12.2310189404432
7.35773750248901 7.40274960594552 8.83460103979362
8.85723616846018 0.333863812823639 7.18720255779641
9.57704275208993 2.89143252857606 1.46688411668745
7.34447133120015 1.58097462160435 2.50228079718733
2.78540739724653 0.627238397498665 9.35364201205254
3.46287979538719 3.17379614012298 7.02200001607096
4.93227811064606 3.14385061559545 13.3736678749658
7.50690096593315 5.47172238571020 0.645142048693243
6.94765399387018 3.45533124315302 11.4798966508646
6.37247106689299 5.53687602999095 9.99130596653897
==================================================
Total energy (eV)
--------------------------------------------------
-765.554604252375
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.513197155546549 -0.585911033575492 0.587866366173649
2.31638582994469 2.88474288417056 1.44563407795074
1.31337004063864 -0.467184722445501 8.246812655415049E-002
5.08612591756113 -1.32113428204928 3.66803760372448
3.07212131363758 -1.68506523957892 4.03132894456050
3.247391407292298E-002 -2.86300366183322 0.787594703008088
0.263670176730059 0.225294269217317 8.803618413449089E-002
1.85119641095043 -2.29076927403787 -3.45805967139434
-1.63261663410773 3.22454913482015 -1.73593935666980
-0.277710065490318 0.919548639447032 1.58582510367423
1.05263361115357 -2.43548496602093 0.444678295141460
2.43651102134608 -2.09975426647211 0.536694981912134
-0.864502600884918 0.998334135732330 1.36072648624095
0.276970194784423 -0.573043929367723 0.214010905609198
0.368772802106635 9.587830022277377E-002 -0.910937512990180
-1.22455405927499 -3.07753489182343 -1.36241267635407
-0.887349124487311 0.181786046962005 -2.01267259947097
-0.895387490241829 1.39925045869326 0.876862040696262
0.761940409960869 -0.975643241742256 1.78549609778926
-2.20082999130326 1.13923652752217 1.43442451274667
-3.10060485145707 2.38281270395496 0.347994031245378
1.59823591667604 -2.54608293633909 -2.62377309977897
1.21851747730208 -1.12595887914787 -0.926158369193028
-3.29756076337942 4.139166561083629E-002 0.263619100200813
-0.436726239838154 -0.831831550705705 -0.737260138582447
-4.31451268647197 1.56155936984093 2.92024144612896
-1.98465442305354 -0.241691152062575 0.555281106502944
-0.750748255861991 -2.92605882713623 0.609474630427770
1.10773913197831 9.097260455846179E-002 4.46998469469825
0.552955258014646 -1.08085888855569 -1.79508530439170
2.24702972821110 0.886716535828874 -0.344302897972840
0.702438873390565 2.33418481184445 -0.636758368598163
1.43993676765842 0.595192429867831 7.434761826794660E-002
-0.566556262223584 0.524317194820609 0.585273431928966
0.810804035169958 2.48022882786793 -4.035119741730452E-002
-0.272821279243275 7.573365398400150E-002 -0.798079000949296
-0.872246848894379 -0.597708806094276 -0.606618168408536
-2.95746409091040 1.45377606225332 -3.15759660452400
-0.400929708237293 0.326202025982827 -0.228421654246643
-3.61236543193154 1.53580410016097 -3.35251509023619
-3.94312754198900 4.84883786744753 0.272179254660797
-0.171006299159676 2.62728370708769 0.274112017422773
-1.30596577032927 -2.68978269878070 -1.40861419442568
-0.488758970548500 1.45025454182589 0.708066933722012
-3.20943725573675 -6.329833846915627E-002 2.01638693632915
1.84277008315630 0.785050775345062 -0.427580997998850
8.720286534516655E-002 -8.698447817991088E-002 0.377787884865930
-2.00782077005214 -9.998207885353916E-002 2.623666992549212E-002
0.478875036886177 -3.87980739023252 1.42658286352347
0.205332576471289 -0.623934058425463 -0.325654647930739
-0.725831567505105 1.14784621602731 0.366786265937549
8.838262317816500E-002 -0.135191550422949 -1.17181312613384
0.587084710302338 1.02699433905526 -0.185221422540220
-3.41209143228558 1.41925585000653 -1.72938668982763
-1.20548513813177 -2.07871241785823 -0.680471296224585
2.76173519147896 -0.980383667339513 0.396580815822851
1.89511614857288 -0.945861860476201 -1.22261608758200
0.190749160255457 0.541054589360561 -0.865524575054446
-1.013850378599248E-002 -3.87698142943919 -2.37864581282045
0.512301982491936 1.69347774485459 2.45028681795840
-0.531839232444443 0.656044372477394 -0.782655772561952
1.51093872133841 1.62638209386201 1.92265966551207
7.904987830074797E-002 -0.170251441351294 0.364115446931560
-0.114843905103139 -0.373206237035902 1.14201721786480
0.953806349937678 -0.547475947457614 0.400529334378373
-0.967684479894147 -1.77269647309365 -0.706684958838878
-2.42417118656936 1.08176638412062 -0.997881624509414
0.212404672052174 -3.03993604728544 -3.63962008245274
-1.05218564308463 1.53411254422767 0.393780372457549
0.652919019584808 -1.57324650185862 1.75417026452667
1.69780524443434 -0.435917612358674 -3.47916617315340
0.374781316485807 -1.63697218991463 -0.257724894294122
0.390675988399990 -2.05966320809629 1.16792555312741
1.880242778355938E-002 -0.522092286782951 0.108945206361440
-0.506043868898770 0.723130948956502 0.589195692140763
2.512085225348524E-003 2.30938569510961 1.38792970024270
0.726602175091159 1.66707299499345 -0.152602542134267
0.523323578058548 0.163887967234989 5.267677851197914E-002
-7.788126098244282E-002 0.502131942377357 1.92008041441063
-1.88394608872473 -1.06454279430708 -0.637576666287533
-0.469579287243371 2.96000784417407 -0.882936519225145
-0.266566384221949 5.70150185609351 -3.71027390639545
4.557869304958910E-002 -0.716581595316391 -1.39032730757646
0.509825403239228 -0.771996004165462 -0.623994028787789
0.316671407929668 -1.20060537672506 1.58533631590968
2.91289784395940 0.195281481181653 1.09029893237112
1.62916304866558 -0.816126170067971 -0.827414499853202
-1.67634863425574 3.325332800057129E-002 -2.39466253694202
0.379225455378925 0.746099680880586 -1.52262768178517
0.246347033539152 -0.784075049859996 0.544896881896388
-1.03689736293283 -1.12898405658318 -0.543315573369285
-1.80341412497463 5.545545191291653E-002 0.467423484450002
-1.85204637524310 -0.221882932791457 2.53759592123961
0.386209227364057 -1.16257340701891 0.189237461995249
-0.289028097019006 1.54346673279496 -1.09741504133558
0.660857217457994 -2.382855410130533E-002 0.355211743597536
-9.793737846819635E-002 0.318786888959174 0.442871740208394
3.12013728034223 -1.61148576703739 0.387326731682588
-0.695620106304719 -0.971566615954684 5.737716557483378E-004
1.68664692802165 1.85951267945489 1.20083912627656
0.271053053827625 0.867380534940268 -8.780209665566162E-002
-0.239887110835030 0.890393644320450 0.867391342610010
3.24648779281485 -1.08104682282251 0.705889057506195
1.50940585045114 -0.323578879836023 -0.266468253217441
1.48263542996381 0.260972457269714 -0.294479805023104
-0.240901437663380 0.595787420470844 0.780958062880689
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-37.8641353896581 15.6043329803819 -25.3771108685480
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.39370356786791 6.76453836232859 25.7905039499127
**************************************************
Configuration num. 355
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.194376643766315
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.92256336206788 0.142508694929195 -0.159672684280162
-2.246057017049626E-012 9.58903646016134 -6.998363821848061E-002
-8.877580942067168E-014 1.738916290447036E-013 14.0653151712620
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.56769632927584 1.76035934964472 13.9656788682543
3.50291703699362 1.17575339663043 5.42615216463372
1.76607630596365 4.47744940295355 1.31377981137454
3.77163061541943 3.47042037511327 3.44465575343926
0.624871860652848 1.63149706610272 6.80015895987778
4.03822520750104 1.08886526562455 12.1461690227360
1.71481807353325 3.69676741797980 8.52123732794730
3.83894070070268 3.78867650921898 10.5600940600871
1.73345454617390 6.95196053720833 13.9398392350567
4.05562958995467 5.99877093538267 5.16110298635914
1.20270231509088 9.33223688772957 1.87144881268925
3.44741630580028 8.54324890144734 3.71452680659283
1.61158598883159 5.88987502989212 6.75737116574291
3.80813662897516 6.74258704327926 11.5651521235583
0.973048104073372 8.28461009297275 8.04366009185928
3.66194703340457 9.00170577202931 9.48278742585488
6.46478433316178 1.26789193624952 13.8337797652656
8.09510838015669 1.61161697286480 4.70720250798923
5.85640072304274 4.29111707381502 1.25595073867137
9.03710031892927 3.99533206432833 2.33136023194368
6.13590960487884 2.04423998434253 6.98522547297214
9.11715449343403 1.29262483448398 11.9983133785459
6.31094727769459 4.59607322935446 8.77408038373318
8.31946858030675 3.79097579895983 10.8142866001899
5.80966076670259 6.72547989283529 13.5743675271079
9.24996648380976 5.74784029546571 4.75608479885401
6.08949007134121 8.81459661556705 1.87399038003085
8.67886708490406 8.55336195208479 3.39979263793200
6.74991834609375 6.57466268742106 6.42100551625933
8.80953654324443 6.30263108665539 12.3720124865739
6.77758455360014 8.74322470775601 8.37899323515361
8.93243150080506 8.63613436097813 10.4158025491737
1.59662518741234 1.26775186935659 1.45801970128706
3.62964146447724 1.85157797384731 3.95411821474555
1.55190999615187 3.40618212050398 5.404983985088870E-002
3.66915833461959 4.48222546119865 4.76405263839389
5.15040109564633 3.85132252933215 2.65417338645088
2.56456280322799 3.60526395800121 2.39716722593868
2.00168463274866 1.31047685867602 6.01604967921633
9.35099583173675 2.18781936862704 5.55952116415502
5.727668361869796E-002 0.142266897600596 7.39729704527825
4.38567429972867 2.59986192343649 11.5767385855299
0.840868251351045 2.35320129020072 8.19558115663427
3.75801268968931 5.09332672147214 11.4894829980925
4.80691010334629 3.78972785337597 9.31887128112557
2.31444661476406 3.56772385553238 10.0406463809595
2.66599863235785 1.24788207794517 12.9190517449726
4.460430258837591E-002 1.26646426098513 13.4859518454603
2.61707897670213 5.76261978043532 0.774753644169987
3.33505191223871 6.94349363985962 4.07355753541851
1.69199426632512 8.19806193347572 0.810447356111128
3.83513430665663 9.23680600509254 5.22697472320982
4.55508468817031 8.96460362634737 2.49880672648510
2.04502196102838 9.22300882382016 3.17098653982940
3.13901221446226 6.35283974451991 6.42572264736605
0.771402732257538 5.18755323511111 5.58574062806637
2.91181465037274 3.68765366281026 7.33260502176953
3.36709933308801 7.34503153258621 10.0602077112994
0.654435221137617 7.27141807064741 6.89976249352160
3.94732369815599 9.48891136788847 11.0997835076164
5.19708955006356 8.79453270173168 8.86346925988475
2.61372334479605 8.60965920931083 7.97647799798347
2.83928805529186 7.14433584457955 12.7454706443202
0.236333522173979 6.78201180851522 13.3429956166388
6.59312767830993 0.709803717703271 1.30890765190262
7.82885669299217 2.35531937229557 3.28825919523737
5.95840723539528 2.97977691908001 0.157524807401022
8.76731587205467 4.44733453795023 3.83531148656850
0.331356170018614 4.85492657940354 2.15505455655106
7.46701932965358 4.59713604729345 1.62256279382167
6.68255610409959 1.91511152071835 5.39641190958112
4.49017727416640 1.92647182020470 6.50583775277250
6.95071923461949 0.809348207623380 7.75489560204896
9.38469540199073 2.56601268699846 10.9864367808797
6.64338853910148 3.45300900510676 7.54279167873636
9.33135132975737 4.96808662051053 11.6957467203917
1.11621057655792 5.16998250778300 8.25531027657450
7.90948908250400 4.18367057163824 9.35734053584132
7.61192772178557 1.12367043043563 12.6251926703025
5.10693789395744 0.727862420634918 13.2852111672810
5.18191292393511 5.39874575866888 0.200328658280767
9.32287652841163 7.15522287450578 3.83256626758445
5.98244672662460 7.95863267791786 0.495350710950304
8.42411132322417 9.61145552184430 4.52517315453297
9.57153754785029 9.08323004260650 2.15935816556300
7.25883485292852 8.12832208816362 2.79520178385343
8.11589464270262 5.96056947836874 5.84053915836348
5.65260649668422 6.18907157930827 5.15590185052504
6.15093849572494 5.86882550491750 7.67578008567008
8.21757611352918 7.37749363095520 11.3004947636904
6.96881522995653 8.17782752240418 6.73227416833898
9.76332743227383 9.56348904543048 11.3425380056392
0.154411942269520 8.02365628171922 9.44985368388436
7.81460479917065 9.51923831968514 9.67411306246717
7.57084024568809 6.12509517942626 13.5466553264291
5.33791520399723 7.10771153022382 12.1609068206093
7.26303755284741 7.34298239684754 8.75788987074823
8.86524021764929 9.68987038529160 7.47403162842429
9.18745094713075 2.92706488500825 1.33051177039343
7.48722083135124 1.56256928928417 2.78928761553712
3.14649106166938 0.886610949722050 9.51486352853212
3.71791154987499 3.15015578352744 6.91068777341345
5.17906929532160 3.26915542613919 13.1275361745435
7.74941417838546 5.39714051101024 0.405562205239346
7.09305073364874 3.58586038069991 11.8496762317570
6.21751732164784 5.70452090723238 9.97813923760857
==================================================
Total energy (eV)
--------------------------------------------------
-767.916863483723
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.08986359138834 1.07304474295774 -0.277639456833484
-4.114255499095821E-002 2.02084932132337 1.75409643814709
-1.09018591888385 -0.956312929230307 -0.137977230696584
-0.743972546123388 -0.875428630131866 2.33915855939222
-0.645602074719598 -1.18502413537010 -1.61650675095359
-0.342350759184959 0.314881646847505 -0.961368233922493
3.45176851461418 -0.551244315165326 -0.977232989003856
-0.501647375530350 0.501385274420232 -0.636757550074136
1.73824671026299 -1.42953711130530 -1.65662310941191
0.366607615173202 -0.260133019853664 0.330700998853101
-1.56734966102627 -0.385077375270498 -1.07548441230355
0.556233922306725 0.250916417839797 0.865164852113341
-0.824456882370017 0.333568571646472 2.22462885077682
-0.281061542161713 -0.270085446621833 -3.96694127335640
1.78933305701672 2.57556385773270 1.71971008116330
0.268722191308945 -0.659995124592466 -1.69949075949014
1.37390087318853 0.822825043633922 -0.197188540779203
-0.152057050267034 0.517640705088901 3.17371836423594
1.25655054685203 -0.382438625191584 0.646054649510897
-2.52811519758020 -0.156161215685593 -0.700734097413943
1.28305862482093 -1.82065449961121 -0.975105245871021
0.385518965215783 1.50738258735225 -0.258303531150999
-0.773834918075291 1.29610793137658 1.26850985113280
0.291078638893703 1.35383949407762 2.82685558943043
2.72408321150330 -0.591142351107977 1.50192823876640
0.260993282204697 0.451140342674640 -0.704641077195444
-0.776590210289752 -0.204011919292295 6.221782190426698E-002
1.36739914221097 -2.01542699907465 -0.731813124168977
-0.516685448371987 1.14857172435772 -1.31235202140908
1.56546077002017 1.68437694453997 -6.637083975042385E-002
-0.791395361969451 0.980957741100940 0.303708215848111
-1.36001771266913 -2.94251784545840 -3.36213268647158
-0.313894105631650 -1.34177567208520 -0.507974148713885
0.669066145628569 2.60147981486510 -0.841617115750487
0.160825145422246 0.509326426109800 0.202803608907478
0.209295303832310 -2.11786781789237 -1.98703378727820
0.573675258513303 0.270282033776428 -1.52886918320110
0.587418001899888 0.342157154925959 0.431162692534624
-1.03295714883922 0.301206083984352 -8.441129451495691E-002
1.39823083788498 0.474353458616499 0.953485722589592
-2.89397698870874 -2.27265980872664 1.61515970412529
0.791795445516172 2.917396785770267E-003 1.71267649698885
-0.846894819159431 1.28387032283900 0.555631765609545
0.461268945864707 1.00622605128416 0.789813679553353
2.30162416083306 0.433957743764087 -1.17453872199462
-0.692439510382927 -0.525521998060813 -0.165459776275560
-1.88059230275328 0.365890561890243 1.55045988000921
2.32594378859396 1.28360590387014 2.15709085984184
-2.68564993256369 0.394997818883817 -0.226815080512722
-7.328830942077845E-002 2.05500844069585 -2.67975180522462
-8.986841665480304E-002 2.10011714407580 1.08666618490570
0.241728023845213 -2.54607334046702 -2.58248473715642
1.09214727905112 -0.756289165653474 0.627714911375529
2.37343967386168 -1.46409295671720 3.09899775180402
-0.773013175456634 -0.506300241859849 1.49979560730073
-0.626201688562922 -0.709983454799012 -1.67609783139678
-0.532003575861244 0.371753468752380 3.600424068173230E-002
0.568640718453016 7.773659626171600E-002 1.91200913577147
0.252111204473439 -1.57043234381039 -1.25844067822612
0.674557127151269 -1.27353293626471 0.315097527843110
-0.322958250756057 0.443432370569497 -5.049378844027409E-002
-2.06875725806340 0.127582510488342 1.91672508131144
-1.69755567778804 0.820249523175779 1.61913545057570
-1.00711678122822 -1.01316472225550 -1.394898136052083E-003
0.636227166622118 -0.184674093949631 0.300333430943822
0.407764050225948 -1.25665449382331 -1.83150111456054
-1.72224953191216 -0.159231448106420 -3.39656491266982
0.428899446730466 0.919293349156793 1.50545276720071
2.18744952680835 0.660567594438181 -2.27561874587706
-0.365226626645826 0.892420649619030 -1.70350180722459
9.824830613835486E-004 -4.547659064840953E-002 0.463444074747292
0.956625102280028 -1.635316663750295E-002 0.908871554578416
-1.13075435334328 0.628911483706789 -0.439274691837880
-0.923445347116543 -1.32350089345669 0.356959214507579
-1.41598851855852 -0.441254628480992 -0.295440401744266
-1.57965318123254 -1.53140452722309 -0.928226178386345
0.282217463270137 0.722262980002945 -1.27068964675832
0.106020591623167 6.762851921764294E-002 -0.229644052328494
-2.16696556835367 0.376293029406005 1.97046095217182
3.196277953094513E-003 -0.367117992888186 0.269108857367919
0.566781912182973 -1.13400189779084 1.65722858461461
0.696754364807181 -1.56945354491653 1.13231253923864
-0.280981372091112 -0.132904195836901 0.307567218622142
-8.715605339933834E-002 1.19151954239145 0.570732952415639
1.02375550749670 1.45015758914803 -1.12611809153124
-2.92288731891874 0.616676893931258 -1.35329614923555
0.352383954368800 -0.404400839597592 0.350726958361627
0.316313176937673 0.952631223023893 0.748752229908210
-0.676592281576818 -1.68602830854422 1.26181349345161
1.08005637872703 0.543822430026591 0.286772040388646
-0.444958162367119 -0.737485671404250 -0.615352903038902
1.32638931309284 0.286050108651581 1.22793808801134
0.276786717332050 -0.153092981819920 -0.505025597327152
-0.433511720730417 -0.596462507002966 -8.321215956040019E-002
-0.339427244104692 -0.789346381065034 0.792556064097576
-0.702071515654532 0.150028077735283 -1.59189512024616
0.199298002060577 0.879847054598371 0.760697507917859
2.99819913172541 1.53126405648903 -1.21823949056009
0.279635964536647 -0.341390607147888 0.376868468424388
-2.813258214488011E-002 0.933204099607489 -1.02051667496934
-3.216082172752070E-002 -0.617011352769658 -0.970543998921674
-1.77150595526461 0.467848140292250 1.47955023776211
1.58062303942024 -1.06508944352246 1.66120801031888
-0.484961616035604 0.893443972893579 -0.683170440459874
1.15687261074059 0.218720345621188 -1.19355989147086
-0.135625676917834 -1.14670535498244 -0.669154023662726
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-62.2821666718187 -0.973597333096343 -25.4452552112607
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.06280801537329 24.7962971349247 18.8186355851952
**************************************************
Configuration num. 356
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.194376643766315
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90694505495295 0.157845041467470 -0.138324038993457
-2.241608645927741E-012 9.59075225780321 -5.392355872915878E-002
-8.912346064887054E-014 1.723729568316657E-013 14.0751260788117
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.46330643395453 1.82856621149111 14.0048813202355
3.46080724375949 1.22700984980642 5.52352668983056
1.83609556001463 4.37161472466679 1.30190464898412
3.83006808026471 3.42572102619192 3.45924186686720
0.578265670155112 1.68173781868830 6.80471204370949
3.94158176298932 0.893052988628663 12.2870032209421
1.86880481891964 3.72801560234340 8.45044864459041
3.87121012740713 3.81045521146501 10.4365466581105
1.75575020039763 6.94234314073372 -3.303146773961493E-002
4.03426856406376 5.90901216442105 5.20284058166141
1.29038729511867 9.34733323677844 2.05682526890802
3.58352444477432 8.49515008233278 3.78504831792106
1.38907801375105 5.91327019573719 6.68486062271687
3.83265037281624 6.73804163630237 11.5687808946592
0.885886573349465 8.26505813566215 8.08120873315780
3.73892522033361 8.92345166429223 9.43424373367390
6.45773228550718 1.31552430563979 -4.851843340043933E-003
8.06374243449336 1.70828359694512 4.75477571760484
5.99351578976867 4.16152889364204 1.29171182367459
8.98582238386474 3.98059896474404 2.29916295711524
6.11211863057102 1.99486519589988 6.95294579054268
9.05903254761042 1.26435986131506 12.1097200286456
6.37753048328843 4.63019866064811 8.81741906660478
8.30885156633227 3.84637618266713 10.9508988602230
5.89629488232061 6.60646750290424 13.5273952498571
9.22806091505803 5.71122765567940 4.75019807971882
6.01330007026301 8.78095029077124 1.82723392649936
8.68867725964809 8.50271697371884 3.44543054641155
6.66365002144112 6.50639447882064 6.36339705390748
8.85748976791180 6.32883100778777 12.3544653770422
6.92310175626974 8.86224091479361 8.39357605431161
8.89716643519847 8.61978554659287 10.3042813003667
1.67275968050187 1.10220229812315 1.30034982721421
3.69964863643240 1.92684988414772 4.06967385071961
1.70301703561812 3.42364359696184 4.816184429765467E-002
3.90445378768547 4.28425214713831 4.83481515606796
5.12326774771980 3.82685268993603 2.49983045670260
2.68451048742976 3.66178610251733 2.39031423691083
1.98927813453001 1.44436571570823 6.04779356466995
9.34601794465430 2.30978806077190 5.68074489645779
6.681388116156926E-002 8.517198364700690E-002 7.47215306715692
4.45634547396264 2.71628404708428 11.6692785670307
0.823278328756503 2.61016738689277 8.05215256634998
3.89326604966788 5.05460169656291 11.5324465881754
4.84246356140615 3.84308965267143 9.19822147193949
2.31692551202851 3.38493835245778 10.0191822604473
2.52060133225529 1.27867579728389 12.9132874076895
9.85327741361652 1.54187651145845 13.4338013575692
2.41488462423236 5.80040089778705 0.870971272004395
3.46818577321400 6.93213586866465 3.94037842822932
1.64351041797081 8.23797013991187 0.812637975285938
3.86621092549949 9.24331985830260 5.20116943995942
4.56313153791146 8.92030251291170 2.55349116419542
2.08192781620611 9.23194834240661 3.37155255278547
3.08269686577349 6.22853972071518 6.51070443141326
0.837781462967114 5.14643643125146 5.41571232889419
3.07292256731114 3.63909911223464 7.38139191711628
3.34221635266025 7.38963179175919 10.1542153390309
0.700017833323995 7.38118092591594 6.77904101100947
3.97664480514684 9.47444429389463 11.0621492608747
5.29814998375921 8.87462347579087 8.95743207345587
2.46661018408382 8.75326247355826 8.22654042346085
2.89262585724700 7.03754157180761 12.9072980071111
0.151799975987858 6.81149293893836 13.4082062803732
6.91971973842150 0.611146283873836 1.36196947245536
7.90276081823917 2.26726591978419 3.17605007923672
6.00302357525151 2.86405770601113 0.320269217954096
8.70067517665169 4.40211095015338 3.84902905751828
0.384605559103555 4.85373223371694 1.96498805915392
7.54644834023259 4.79634716692659 1.39166807869334
6.60975653344208 1.91896780929537 5.43516487029586
4.41896549889383 1.98390461322669 6.59567837312061
6.88503892723995 0.777519041517681 7.70050555328662
9.22323942299090 2.53905093420051 11.0531851367216
6.44574233462013 3.39209404332074 7.64872683420274
9.12553016488300 4.94661725216258 11.8240491106330
1.24203893321430 5.22721313712899 8.12641174218941
8.01284271239784 4.21535043269235 9.40885344935763
7.45645745993644 1.29988985768634 12.8096155117772
5.15736926415910 0.693942857586781 13.3894037942184
5.36262785586346 5.43012965584166 0.515661352325123
9.42692103919483 7.11737836577707 3.79296347107321
5.99315191431841 8.04676131410951 0.391315287857812
8.39700011001618 9.66195013603489 4.72911030745964
9.65620497289298 9.10610480428320 2.26056792504677
7.13509301831306 8.23323642662091 2.92239144670353
8.21164078456777 5.85647734796538 6.02523336973002
5.64072659727385 6.23905834806880 5.23140538166963
6.04966664444609 5.79658593772710 7.68619540392428
8.29963584611058 7.30575671047527 11.2091987041154
7.01363941888331 8.10095243288265 6.67267897800216
9.77747490194966 9.50431549778295 11.3786377542386
4.365198900326811E-002 7.76185528214773 9.35795818676009
7.79919870579389 9.62321709461152 9.73950534363310
7.51319923834389 6.19306625272558 13.4439458919311
5.32595562711195 7.12757424205175 12.0938590372526
7.25932361985184 7.46351708968201 8.81954108862773
8.97970658369370 0.238418143710317 7.46423157056557
9.42549145340781 2.93297278856601 1.40605696333196
7.68145751924319 1.40329866662327 2.55517283655515
3.31315521926179 0.837231348640964 9.47125702803673
3.57148097071254 3.05973245324399 6.82396622898395
5.22521963080307 2.87208067595706 12.4046775568423
7.65661538986693 5.48261102879037 0.401503846575287
6.95338462636328 3.81570111985716 11.7228494727700
6.28618202818905 5.50679371041056 9.92187372893493
==================================================
Total energy (eV)
--------------------------------------------------
-769.143961277168
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.568984337486115 -0.304555629758295 -2.01588267123228
1.90628077676561 -0.819502304134293 -0.240807671986179
-2.32024241793086 2.76901388442587 0.591957649859431
1.16779767293162 -0.247249784462991 0.907277245578158
1.34963732306339 -1.39697438863644 0.263839901886990
1.18894039309036 1.45299459479404 -0.350677922520329
2.44668969797790 0.546698716533285 -0.558703818875177
0.148215352386404 0.710720462691810 1.53783295149785
-1.53140860137681 -0.229737167544568 -2.28896322482081
-0.936810430182642 0.221610217798332 0.140993725764676
-1.19664372225279 -2.26099995415713 -4.24129137349998
-1.69832100035894 2.18134522996124 6.668170006033370E-003
4.07106715091977 1.15605421671869 1.07290172516981
-1.72601519894706 -0.975618848898326 -0.861192490697315
3.07153411450137 1.68161617682994 0.921336513566807
-0.301653445186327 1.66424652013796 -0.149915172194490
0.272896771391055 1.25999810924534 -2.02458505051406
0.272035017687760 -1.26870352090581 1.07162820924950
0.945301441955375 0.641240486940693 -2.64604706371156
0.234275955986571 2.28267676069363 -1.23268916370057
-0.836961549945574 0.774373386810914 1.98509289542498
-1.80531629294980 0.125053906008648 -1.42246681761068
-0.308667166444814 -1.38667441631656 -0.744645884339031
-2.38382666783996 0.584040860235336 -1.06926106032274
0.200658839450047 2.08080332439284 1.68623821757214
-0.739228911747618 0.504723515767589 -0.223440571686995
2.07567478726113 -0.203295380901704 0.283681144089246
-0.996416043676513 1.69219988610693 0.898168654547590
3.56611297771485 1.79410570130057 4.34097539969191
-0.215027461801152 4.84984578170693 2.01882048061025
-3.87907297013140 -0.944946020826360 -0.424074146515782
0.196641315771336 -2.42881182345155 1.15003533146409
6.306523828731363E-002 7.398529027374093E-003 2.56876898699903
7.646193594028419E-002 0.375044533923688 -1.16725312129037
-0.480526679241724 -1.01743529650064 -1.30582224580769
-0.222491941581057 1.79496796132887 -0.821714434844984
-0.890602323619018 -0.936551337100643 3.32219481686521
0.280237586614415 -0.870074964089766 1.49531124240452
-2.08166783384424 -0.438691149473754 8.149440878851898E-002
-1.81032689212812 9.782293694310094E-002 -1.37761343373636
-0.450050670035949 1.58264257452360 3.408623414075845E-002
1.28953219245426 -2.86670583378226 2.49847608075440
-2.17121755869311 -1.10679910144358 0.365775287612931
-0.530335087128319 1.06055253749922 -0.926941943587171
0.127890518467300 0.226822855905732 1.28522445042651
0.616107661257807 1.00626565545724 -0.336256149773193
8.315239271197779E-002 -0.211804191841318 -1.649723866168385E-002
1.97827030630544 1.02542427428317 1.76905749120488
0.296914736170355 -0.921072130262266 0.479607214008498
0.406412897680026 -2.21319451701356 0.780414232235723
4.814553306521333E-002 2.71769270735993 2.54898881488771
0.185605022696380 0.218546415890022 0.126488605797957
1.14227060411172 0.172530145112244 -0.716503334035716
2.88523856281303 -1.35004079839422 2.34367810262727
-0.717702651416434 -0.352699602961012 -1.38328263114315
-1.30688241645251 -0.553454015014551 -1.33494909493998
-3.20474536056095 3.13897829008857 1.98951384087077
0.399106253716919 -0.750284886395749 0.570989292864863
-0.440959699875734 -1.00293905642865 -0.953369307054032
0.443822487794800 -6.069060369262772E-002 2.46920859408851
0.327844432156041 -0.568388924178452 -0.881662618100878
-2.11283347112050 -1.22121807983159 -9.883850951581200E-002
0.117306652514512 0.611016838238879 -1.51660896143682
1.22147071080616 -0.930149907274091 0.185673425285474
-1.24602823727595 -1.11442877778142 1.50747556979661
0.102216630523960 -2.08670728020294 -0.928224799514445
0.541469014159624 -8.476591466897419E-002 -0.266272277719232
0.462260248224031 1.05409291363900 6.963184423942727E-002
-1.21439494561889 -1.38418531173709 0.443035328909911
1.55392418045781 -1.42090012736236 1.33346315437321
1.55060805719129 0.504484302544505 -2.22295682371497
2.20708732908981 -2.29949499859947 -2.112319468920873E-003
0.174070641992431 0.632053483365700 -0.514583168841612
9.139236696543691E-002 -2.28782546125775 0.958842221453404
0.866045511667251 -1.17994537044387 -1.28370773916846
1.61734980258810 -3.40834642956875 -0.974124936873243
-0.441544707618871 -0.843374106487299 1.23629110853100
-0.167866330004989 -0.159161905428740 -3.847826853441148E-002
2.52926255846067 -0.401191138805810 -1.16644386553971
-2.58322883775675 -0.207895255656040 -0.485924599527603
-0.675882314610877 1.40025218633925 -1.91941967949386
-0.634842129025672 -1.72526186322612 1.59754750793078
-0.583625830042429 -1.88951252108956 -0.169156111322651
0.917109985309088 -0.644239618276524 -2.50048358173375
-0.952033381470865 1.05326907370266 0.310908956316963
-0.196918286194440 -5.670235235722607E-002 -0.616186151272781
-0.219976201447855 -3.644645458443981E-002 -1.41883736924860
-2.64350164823027 -0.365667246752152 -2.63696246374727
0.604364201851582 0.366952364486182 -0.655029011794657
0.563926499017611 1.46056532426426 -0.630843078943404
-0.595341841729436 -0.495052649824757 0.483706835273378
-1.01711518892476 1.14088786934596 0.651858971866436
-0.238504257621012 0.831892481757582 0.158440313575153
-3.797924939711592E-002 -0.192637102027478 -0.810384936967497
0.531610940575135 -0.604089619768229 0.192251744963059
1.11067803634162 -0.693785430159751 1.38222735331275
0.683461978048034 0.356390143142347 0.493594075575429
0.141247637307099 0.149487842710568 -0.266793036575329
-0.369668913350124 -0.866392214553613 3.311136534452302E-002
0.238161229418318 2.05356720415611 0.634129295066802
0.145446573823749 -0.186870909725221 -1.03142446320714
1.17263878057684 -0.969754143237982 2.327266278846234E-003
-2.05045337386401 0.591721093650383 -2.45512380666052
0.326321219723481 7.543237390022488E-002 -3.950996381769421E-002
0.884673343480476 -0.313166300783964 -0.385207989920317
-0.386395217246560 1.08816927078493 1.45808104174771
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-47.4899890825783 4.55759563678635 -17.0887417571374
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.98975632216117 15.3271934278710 19.0117528966381
**************************************************
Configuration num. 357
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.194376643766315
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.87902862219881 0.180910398271592 -0.129127271690340
-2.238891504921194E-012 9.58578297856471 -4.027011327334797E-002
-8.882962160701005E-014 1.787401087739101E-013 14.0755457117034
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.50685173999597 1.76845414229122 13.9733804345242
3.48333595383837 1.20973438563339 5.48991156530730
1.78263925689227 4.41936685498645 1.35587581814942
3.82294784480984 3.44085544397380 3.53470480691469
0.590334508824112 1.73950904636125 6.83293421088024
3.92238771459841 0.904758737266974 12.3176610356326
1.90242100075470 3.74776010153377 8.41802202980227
3.91314111328837 3.87654405298776 10.5223654082168
1.69536464620384 7.05054568277367 14.0073237547928
4.02663130175796 5.96123286730273 5.11738050818784
1.22037779512513 9.27232853543974 2.00151014606217
3.56393900738024 8.48299718839899 3.85191093643140
1.50028353719632 5.96207282205996 6.69956148047807
3.76920397638353 6.76652245047452 11.5807424270029
0.816001168206568 8.33783028928276 8.12254603785280
3.79762704231097 8.95443173121135 9.47417618623344
6.49112540051948 1.31959160817364 13.9749971712027
8.07836959550997 1.66832260360527 4.73051407515498
6.00243395531494 4.16803915210023 1.23843898919738
8.89638332104667 3.96058364160320 2.25659520284343
6.08740418314313 2.01461635520326 6.97767324819032
8.95128742771035 1.26835045310926 12.1454904427434
6.42844533979896 4.60127737813486 8.82283372326226
8.19379890109413 3.84560175459321 10.8924525604119
5.90044608871471 6.74753333663003 13.6039051258466
9.24328665125089 5.73831465845923 4.74623667358262
6.08373133981947 8.84670018295815 1.88141411021405
8.61139749531396 8.54623977015703 3.49221806581449
6.76680089940288 6.51131137159890 6.46210662990765
8.81449694888016 6.48774841953307 12.3746304642594
6.84118662272797 8.81334045669656 8.38506146335995
8.86155348972748 8.60776493244648 10.3438021214565
1.68988238612088 1.18311932499687 1.46596376613839
3.88436114193664 1.94527836660252 4.09758315304600
1.86360731879354 3.40156125342698 4.068569108916072E-002
4.05094027864988 4.39201410037215 4.79196448830357
5.11774479882369 3.79237733348505 2.61885671655356
2.58519152727415 3.62419711221807 2.57730382796121
1.94911983265736 1.46928416229592 5.97753404410812
9.18517053828816 2.39558017981746 5.66238168031360
9.86878883876395 0.474153863424482 7.42793662070111
4.44392151889779 2.52714642034869 11.7376463098896
0.637817055684820 2.78798791038806 8.05130665504596
3.79547152913128 5.13233463067829 11.5711692099113
4.73751215940996 3.91058673917559 9.15729981025105
2.51550693922531 3.36347805859814 9.86684999662869
2.43223698771754 1.27957727764881 12.7567482692783
9.83375242900353 1.62237873340297 13.4430643189598
2.33846671044283 5.84704743920821 0.914409086772033
3.50982133993377 6.84996299734664 3.86324085861280
1.64143216773581 8.32396849889185 0.855528063925815
3.92619475576424 9.18957457438822 5.26569439260735
4.58645084168979 8.79938410449487 2.45980541349753
2.20857770554897 9.15629109673295 3.37224049111213
3.05653877013710 6.16900048296126 6.43849803291073
0.921847207072111 5.23016893791718 5.34488923030682
3.05808689173193 3.64949093578877 7.36644802692283
3.38938619513033 7.36509488063149 10.1624916865488
0.882423014862265 7.46448282417655 6.75513085111116
4.05447086028381 9.44304567480857 11.0986668013427
5.39135003022928 8.75562739919840 8.99088189723589
2.30835929436985 8.67127928342806 8.36557866624208
2.82228518641114 7.19900595754996 12.8684105970847
0.214889925953779 6.76682351458810 13.3842627536588
6.85405670268224 0.630764795032463 1.35942021989257
8.02051440079391 2.24815227204013 3.18660386858179
6.01527234687424 2.88015372138294 0.212236835613619
8.61927641114693 4.53423749230176 3.80719094315215
0.246877293411418 4.71705326562056 1.86431768066700
7.61084136189022 4.69202322221413 1.22021882187971
6.64804553623947 2.04276942621675 5.36773699475664
4.43572702926391 1.82542235267862 6.68993921950079
6.69220061354436 0.703228038090834 7.63474274822997
9.00536387308497 2.41984665472710 11.0717508134599
6.52106483944427 3.37915503591932 7.64448089597941
9.10531769845066 4.95323538059809 11.8402606680875
1.25983078344975 5.28737621346006 8.26070562249875
8.06358256953725 4.31552024509333 9.37574669167349
7.51343968216323 1.23920593666255 12.7622314088289
5.03623038962204 0.737568514164577 13.4623961811818
5.35897456896783 5.45201073001749 0.339341473296920
9.33032742495283 7.21045492280485 4.00520811032968
5.97109811523054 8.01760499282127 0.443828412000414
8.48309244138298 9.69442753894546 4.63703633090406
9.52834024599291 9.25973821491919 2.32733424781502
7.07455273207519 8.22952689010181 2.98812656379345
8.28008059168385 5.77212884103957 6.09512716714452
5.57832615579375 6.33813286013048 5.25465203076191
5.98743335299351 5.73028002033079 7.70085760710314
8.30546288364291 7.41696484575811 11.2168021844333
6.92152677918787 8.09619309723029 6.69956214440670
9.65306324264894 9.60241434721958 11.3821142251572
9.83662282249675 7.98968017153953 9.17502089679483
7.73887360815734 9.51386599228917 9.59850448686957
7.54077636687643 6.31218406811039 13.3814046315700
5.27778418675872 6.98825215612108 12.1750611407446
7.44212856648399 7.52817922858432 8.79629422350427
8.84765375644922 0.505477628470034 7.45321125968058
9.05037823495450 2.81185954195375 1.35842791780479
7.67789529508434 1.53310900318800 2.50116328489626
3.47720709325025 0.765343160119827 9.20431843539516
3.75341982437889 2.82813664051544 7.18050181773797
5.13768450110288 2.64533411888901 12.3697145417455
7.74698541327553 5.60733277239438 0.263040937926064
6.93815603991668 3.91695667525062 11.6990739098937
6.36306152266036 5.64307060235188 10.0395161477331
==================================================
Total energy (eV)
--------------------------------------------------
-771.546062273108
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.759761668209246 1.60644702345465 1.75967827847690
1.02071325621685 -0.605499422860300 0.719169123536921
-0.229388851736125 -1.58230846194804 0.272594540064252
1.35870541253193 0.531967648043732 0.322388442690467
-1.53610074230703 0.975026001606101 -1.59239587182174
0.358130182322874 0.153010719277888 -2.40210125340562
3.048258642690621E-002 1.43752106588276 0.131516776925085
-8.110231935302326E-002 0.146956730404972 -0.267267080150684
1.14757419711077 -2.42113504007039 -0.680770396205865
0.420945783869367 -0.256019083172510 2.18112560618468
0.760900085486491 2.57004670481296 3.08202404284907
1.69275925623695 -0.637088051389651 -2.32844623506928
0.270778374889884 -0.445484559246120 1.87674255734956
-0.198604215684582 -0.199069575856455 9.242171606034927E-002
1.50395480845394 0.479933671656681 -2.11542336261417
5.261861942835017E-002 -0.779422231539015 -0.710772620416723
-2.13944490677444 0.921895533780082 0.613264422059992
-0.834419935867098 0.767196668422529 1.48468725715638
-1.78026464065176 0.702410707504767 -0.348771922224702
-1.05610521425666 0.498709985466633 -0.200469657481503
0.948720854277885 -0.154705661426503 -1.40154854889240
2.66044082779188 0.487643896504267 -0.757408975475318
-1.74239470080790 1.06216853044313 0.522493827865229
1.15425507400408 1.32070312159070 1.38134721890272
6.663399427704433E-002 -1.22303448183643 -0.308728295068323
-0.647600790816494 -0.232456563696816 1.27534689816442
-0.959649906153596 -1.46531687676437 -0.726648828404372
4.763695246750722E-003 0.287848049355942 0.522952821600617
-1.23600540945644 -0.975191586953039 0.572677258030871
1.88058123809702 -3.10973734345164 -0.850658859548388
-0.458937642994900 -1.46660784390477 -2.09235647546972
-0.385321864613223 1.40959367971316 -2.39630171466348
-0.795968667843932 -0.456935619333832 -1.10009722523766
-0.591000959933143 -0.987727898105310 9.475524958862512E-002
-0.572453334326909 -0.662481584631490 0.572694365917811
-1.08075318353445 -0.483342144261972 -0.194082128787570
3.02213227164510 0.666449556567412 -3.19893575972811
-1.87961047596017 1.24713303966237 -1.28671195496770
-0.604816251227028 -0.517306949716644 8.146051689273127E-002
2.63546479865289 -0.605938581997319 1.42688942537669
-0.556571153910325 -0.568488782919561 1.905075872578992E-002
-1.78752847450103 -0.339955049880763 -1.81406112424930
-0.243379577513279 -1.23573685001138 -0.370737347364926
-0.503243391659019 -1.80836733770125 -0.808041461224077
2.69920658203371 0.445103606071080 2.02994174820047
-1.22500793789596 -0.123322589570580 2.16678826459068
1.831970154725064E-002 -0.944647769768166 0.487899472377680
1.31192683010228 0.237937047712555 0.960735463047670
-0.419140436041915 1.04521724582875 -0.645271240590447
-0.619104986976899 0.973408753657096 -0.281534354402216
0.250339790584744 -0.703830483932365 -1.16866683138950
-0.300200370619621 0.941973022954217 -0.104168538538431
-0.380821776045512 0.528632898577110 1.57539872954860
-2.65693712818732 8.979718987511273E-002 -1.46832052596747
1.93486980915684 0.436588681851630 -1.21721156947950
-1.24718495824128 -0.284087538758683 3.176622546458833E-002
0.593413354817635 -0.968056312040961 -1.56648988634284
0.188592988176453 0.343812803351163 -0.479563085350669
-1.71375474832683 7.376255699728237E-002 -1.673323026081888E-002
-5.414766181956401E-002 0.864727787689184 2.23605938435608
-4.37609473301713 -0.765598348864693 0.917004757673016
2.04413563769068 0.876091420142592 1.11634373648467
-0.382978477082067 0.484740242699138 -0.518898984429109
-4.156904555878506E-003 0.224825416741283 0.219043507981387
-0.303260134910157 0.353739930517832 -0.266035501959661
-0.641053708765485 -1.05108529974138 -1.51209147482339
0.635872767671984 -0.339569558174850 0.147763523794928
0.598999123205630 0.196981150356041 -1.19515621349763
0.983579672667149 0.140721664892041 -1.202612522919126E-002
-0.331775661299796 -0.108283222173187 1.54235066373670
-0.413395158409825 -0.345425098234275 0.519478916166874
0.522972082427897 -0.719291360776110 -5.351287125919326E-002
0.967628099645732 1.08271293988410 -0.397658914828512
-0.478407030000367 1.86238982150052 -1.18834579415905
0.329715362129099 -0.938657714813985 -0.136046559214917
-0.267030892339347 0.362926361605234 -0.313779956531515
0.429194867413141 -6.690437798018792E-002 -1.74748298734780
-0.309555630279146 -0.732431343346149 -0.551637664883256
-2.46753403880222 -0.976719291851824 1.07663682497936
0.362403991185128 -0.273242184239932 0.540035238990531
3.066610454637656E-002 -1.36437079108167 1.12203072783203
-0.274325500249384 -0.500343040907359 -0.253118196731509
0.403502176850266 1.33040966646623 1.53681778499173
3.432914391930818E-002 -0.660126083784666 -0.139534991696571
0.732612478474089 -0.115481032372727 -0.662210770455672
0.988589382719878 -0.127461683318315 -0.251818159888984
-0.992088849146331 0.814744495387287 -0.977260676237025
1.72913497243685 0.613114698875107 0.532543750489843
1.57939344629405 1.05846240415357 -1.10303689041839
-0.646876858775038 -0.342346026216765 0.621296273975668
0.374123574006472 0.168823288747866 0.362160164230520
-3.922933442533934E-002 -1.04711163561134 0.151590999411287
-0.785556456711905 -0.194039767058927 1.78447823481703
1.67769609094112 1.22415644760266 1.69693766841856
-0.589853134477869 -0.553344390554610 2.38288837799203
0.684643550860361 0.828055830314528 5.377738543920026E-002
0.234481236040007 -0.766997831606472 0.163518637112650
0.647466770237288 -8.311650701007285E-002 0.151893767016174
0.432680326546280 -0.184393276016234 4.726784894413845E-002
0.655278016965382 1.32370532659852 0.879917954478240
0.190877258955490 0.587495027190694 -0.354410333147328
-1.40472351439259 1.71029643707011 0.639492944850476
1.50044803068401 1.64272778659208 0.849887157854525
-0.181938140001686 -0.194748946731313 -0.329425646382426
-0.111438919870780 -0.583594158750941 -0.239265726215603
-0.462796142719341 -0.865801181913507 -0.456862841788421
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-13.9573258749455 11.9710307386427 -37.5409352395972
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
7.54995725596798 8.92058386685359 3.54634857880251
**************************************************
Configuration num. 358
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.190190605631448
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.83130875202360 0.184487540117537 -0.125600645568452
-2.230516125781826E-012 9.59022769758021 -2.510263119568624E-002
-8.832102655161071E-014 2.014063010339269E-013 14.0691002755702
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.55386977501744 1.85997409813389 -1.023877462443818E-002
3.56589743602043 1.12136389050926 5.55887288374493
1.74656349456201 4.44325985066072 1.44665805237127
3.84728358729350 3.39936164551677 3.52475361424475
0.696435663400249 1.79767959851302 6.74212206467040
3.77694124119771 1.11995405903436 12.2414109641497
1.92709342740375 3.80351386367709 8.41770071175698
3.94113305386350 3.91588925526836 10.6093036412814
1.74737951862731 7.06280680916979 14.0140065477577
4.02668057856022 6.05055999525766 5.15587643173827
1.20006239146611 9.27167657652455 2.08896765099467
3.64493837966061 8.47468331693155 3.68104311710812
1.56911024332790 6.06227275714419 6.71889448831283
3.82780943281127 6.88629494408620 11.6219764288428
0.938626308968048 8.49698814790310 8.07469463215517
3.71724446673278 8.97118001243794 9.46394345929663
6.29236687623002 1.37440690944530 13.8960180752648
8.07307556650734 1.69737185017710 4.87154294982185
5.88566070663289 4.08781786365621 1.18001998750169
8.85702793933934 3.92196705769754 2.17145403901978
6.19673874644224 2.02888337417257 6.91425061523986
8.98013079391392 1.34332388567718 12.1786125846583
6.36218499356700 4.61975248781576 8.85620376343702
8.05247793239255 3.97620292116198 10.9409886729040
5.93125621976996 6.70985740710856 13.6176467040762
9.15482001342257 5.79773074763304 4.74208167693187
6.01252851778431 8.78107464523689 1.88347781263949
8.54876117103834 8.59117201192657 3.46901798667734
6.70792168613028 6.44129693629306 6.44964325820892
8.84191589827054 6.45390207230707 12.4406334033640
6.70344379034854 8.70718390624951 8.26400770447060
8.74525656883173 8.70393937403626 10.1866544122513
1.62978082459882 1.09386630228879 1.49124667546809
3.79354187255561 1.90527938408663 4.18993104472645
1.83039201024958 3.44795443550249 0.167121071648763
3.97525886667591 4.51092339439616 4.71152005860474
5.13361825961652 3.59821100480159 2.58297950446131
2.48227067669350 3.72559301456926 2.75042510806040
1.93890137217644 1.20460126262705 5.89577873961436
9.32045549776537 2.30344666556181 5.63337323539567
6.239002654582038E-002 0.279597269069696 7.68015708991032
4.51082030192480 2.68106387945374 11.7082244108158
0.637922916357331 2.79763388786110 7.97520169432489
3.92622199775234 5.20111800851769 11.6135968107341
4.98346991067831 3.75274808135623 9.40748054175249
2.45494016866398 3.45658206652178 9.97933561335645
2.34833912261248 1.15082517618161 12.9175415827761
9.81807090659699 1.71780547977001 13.4563548600779
2.23129420815128 5.90863655635785 1.02329902288096
3.37165031775084 6.88325319242116 3.88091871498716
1.42431438624203 8.37281374954384 0.823624698859867
3.91099515348199 9.20846324430805 5.08676494233837
4.61864417920853 8.76880864650973 2.47961477907782
2.13021724037970 9.03380341228810 3.40798214026844
3.15678008578099 6.29323261594921 6.56782971831641
0.727228299855456 5.16736038822260 5.54826204700185
2.97142153248279 3.49856105287098 7.26681477211317
3.32163276406619 7.31728724615446 10.1786526730284
0.941692074157169 7.60025768373590 6.68178213747502
3.97890258378948 9.50002135237587 11.2277086858630
5.16593524154087 8.48726694519898 8.88145108168908
2.36444124315388 8.92254419817402 8.44521910546443
2.68511961104070 7.28899163055684 12.7530420228107
0.177166223913881 6.73982013630813 13.4092179283088
6.53850024256461 0.686064755111360 1.37670972035017
8.26843270129546 2.29271106212474 3.22284541035397
5.83531051361114 2.96836444380436 4.996430730773401E-003
8.70950553581363 4.71114813301657 3.61609554243035
0.256797046303616 4.82887644469446 1.86259273755732
7.44242160106513 4.59332449384315 1.42365769996467
6.62184022266885 2.15680256039761 5.31445196638977
4.56935682028211 1.56998492743004 6.84780275070089
6.99408649138025 0.695251766388003 7.47100457230801
8.75091071365857 2.48047856630481 11.1009661902702
6.48750949496617 3.31374822577672 7.71136983537928
9.00925932461909 4.95534154218173 11.7879784671071
1.38925470746343 5.30316844250603 8.14970403679252
7.96583944853442 4.21820396975978 9.36217357619020
7.40790746965858 0.965560594059755 12.8351158618769
4.87648796275594 0.880467975052592 13.4768480875851
5.28874596820418 5.38108490545711 0.285282481915578
9.14549964509282 7.31022181306095 4.19401300143757
5.89334063877964 7.99202142721601 0.463207467933725
8.38150393162356 9.72016891178311 4.60147348531115
9.48332143185571 9.22042580803935 2.33336729761367
7.17841245666266 8.18573567649766 2.73899664089402
8.10997254941657 5.79203282982112 5.99753690097879
5.62901501457747 6.45847568799315 5.23567700671582
5.89735761074024 5.58412214215943 7.59998141110252
8.31495230938744 7.42712429328190 11.2405180182188
6.81519522104280 7.99433699182821 6.72831885784675
9.41416100955724 9.59409277435652 11.4963409862155
0.105914156500158 7.93652006086815 9.30336267163831
7.57414836004079 9.54451601414939 9.49061737487910
7.64913951109591 6.31236368059019 13.6830966142669
5.39926602804350 7.18639830768503 12.1476571615743
7.45795041397077 7.45536819397712 8.76429767502410
8.91317915986317 0.575037099465043 7.74074199579769
9.05031296332010 2.94574797931251 1.11863770520880
7.88850154803221 1.68706115907018 2.50907247180933
3.63179518533778 0.841994928150941 9.12756980430656
3.63929012139014 2.72104451572608 7.25563055816786
4.87293472112253 3.27960036521505 12.5645937310006
7.64247342435406 5.41668382339184 0.396995707534120
6.72800735743176 4.07985380419734 11.3859984410539
6.04334816409345 5.70242288542451 10.0049276536446
==================================================
Total energy (eV)
--------------------------------------------------
-771.907719277249
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.58451573081814 -0.835779093907913 2.86781959801058
0.316387002041049 -0.346039392943757 1.62344208198406
0.200784160379253 0.146984462175687 1.27668891386696
-0.398547138758850 0.803228339945718 2.12539654996894
-0.228614078665356 -1.70886375813318 0.926383240646779
3.63038605558677 -1.50746229133263 0.371235280285483
-0.756852651935986 -0.993766789790098 0.981030385038759
-0.235902891730324 0.517127126433158 -1.75718981973182
-2.50675922911328 -0.617009903022737 0.371506559494733
1.25597953391362 0.227008584224302 0.756763530728247
0.480494752029917 0.220008953694200 1.08374454539083
-3.11102227508925 -0.564963534253794 1.57826806643374
-1.14211477216233 8.522286377974306E-002 -0.661323211109352
0.212972286021364 -0.829313599467453 -0.523013369861973
-1.09083470517956 -1.22245389039584 -1.32753863876500
0.590395721295672 0.135846739472244 0.906586161930240
1.07332542422507 -1.07510716920787 1.66581810072401
0.280614615768694 -0.489427310393786 -2.59958279855921
-1.02395711224097 1.02369465516076 0.256490487725295
4.155300303117563E-002 1.69504211374046 1.45293188163926
-7.800742442024938E-002 -2.16908303670270 1.21152603268019
-3.33541521587460 -8.922788681590536E-002 0.507773497373253
-0.752505161672473 0.252161807746722 0.314906966039607
1.44249930338952 -1.20769161695173 -1.20479129897404
0.781728465584906 -0.108418807917044 -0.587777851036093
-1.10629977337690 -0.833342467752711 0.560742322381712
3.09249497251692 1.23650127143301 -4.25527911126172
0.429628828708813 -0.293537050607408 0.904830023148319
-1.55324641522884 -0.989890946790486 1.18991639493304
-2.55496255206170 -0.687500768897813 -3.36422150448475
-0.228395728624267 -0.225761977874529 -0.143112105177215
0.127093985629549 -1.80890021476981 2.49226289311245
0.284444229812547 2.73987094840014 -1.32958895340425
0.360214655685427 1.83656875693256 -1.41204396177243
0.521596836910412 -0.800975836872163 -0.553797504874064
-0.199800045120375 -1.38683048650087 -0.309645106365130
1.83958068038475 0.542701476652255 -2.78520782651249
-0.742185728979867 0.473712561145235 -1.68118751446285
0.396791395299260 0.378303708011922 0.853825679552251
0.178488929963702 0.736325991211869 0.221179694544724
0.156376178725254 2.19608808175359 -1.49661469478472
-0.924389967572437 1.08940977982976 2.35968384239134
0.965910471805524 0.483365646662905 0.883044764581840
-0.623972562119432 -0.750924697073008 -0.171219477179292
-0.768209661755248 9.269388516577121E-002 1.07656679926313
7.379707884612936E-002 0.790474727792553 -0.100961574233240
0.762888937111818 0.157981119178274 -1.28594541310499
1.82264375938849 1.14682497091105 1.47719671013914
1.32590419481424 1.07402206110926 -1.31808741390832
0.820437898571626 -8.879254786522159E-002 0.467540466901795
1.24215779816158 -1.85620336205795 -1.73393741122461
1.17225763447265 -0.691550362938168 0.769037776527399
-2.45010790717496 0.518101721837836 1.03391504362048
-0.634212098144489 0.107139958990093 -1.40888934576025
1.22227530901412 -0.350758378591623 -2.16743260833612
1.73955804509461 0.921966311990792 0.615806640686689
1.32467258937664 -0.677742423428858 -0.679138178426424
0.311174427435207 1.57599825493034 -0.491518897973811
-0.384373530584965 -0.558979979472272 1.27848497709464
-0.587323215273652 8.675971684825352E-002 -0.996159245585962
0.656717271690372 0.596831794638994 -0.803625166352861
1.65894943149977 -0.103913112370698 0.219490292015682
1.01192045186823 -0.119797793963974 7.932236100295829E-002
4.78086932797275 0.863966915701256 2.27177345115439
3.937996130664621E-002 1.09583138437729 -0.496074087017819
-0.508995912311197 1.676279881270036E-002 -0.848262487211402
1.02951512232907 0.163852185850424 0.292329463117525
-0.289845222408521 -0.267389014524185 1.07478896774633
-1.34008348394799 -1.32948915302628 -0.216936051106063
-0.524312867038830 2.570893829260412E-002 -0.306243341500667
-0.128280750322948 0.246498408044174 -0.193827710755286
-1.33518554590903 -6.130484551546111E-002 -1.69626613567140
-0.524826181229075 0.641251443886591 -0.905984926901550
-0.147363698854170 1.19948109526303 -0.219886801217930
0.565887332951021 -0.145477174587844 -0.484051190981080
0.664918418603742 1.08794173269283 1.24360165822546
-0.297018497731216 0.391742810326391 0.562370562199887
-0.456117366369560 0.761508560206841 -0.366209484475539
1.05880503125023 1.03523562647193 0.104540835237987
-3.30433998598022 -1.06066341930167 -1.46931918555101
-1.217887856010561E-002 -0.207750835120443 0.688263231390243
0.612647372776610 -0.136964255990650 -0.659765624871089
-0.288629767948083 0.286974696944365 0.835329983992612
-0.791610904770745 0.397412737375430 0.548545107124931
0.182931816258183 0.570572279481261 -0.349299741252059
0.128285602254819 -0.849771471493032 1.05387319922587
0.283929543097238 -0.538979300225871 -0.394273950327508
-2.03922898715767 -0.428798828224384 -1.43222366923456
1.20383356650616 1.32991709097231 -0.707658967772466
0.200186249194352 -0.172740459614373 7.247461755074455E-002
0.240261531019119 1.56338100477368 0.297979030324519
1.02009580712615 -1.73720374084811 -2.50304798768449
-1.26321021376848 4.935311577070393E-002 1.49998365952134
0.954296046986753 0.381456419275957 1.52688631660722
-1.68398153713647 -0.982711995714422 -0.240058480877675
-0.570719494240020 -0.685573669572293 1.08865414490666
-5.578483045356330E-002 -9.642425319373525E-002 0.290385980102676
-0.451428644648100 -0.108123794881286 4.091564676759835E-002
0.297569374306522 -0.708326992673753 -1.679216012004023E-002
0.283904007316453 0.192543321914038 0.780945162841447
0.560606805134733 0.278292308169076 0.480611136613081
-0.244487333099133 0.962614255513019 0.465806967498917
-0.559741090034892 -1.93470144768981 -1.58923749501298
0.547969326100967 0.827208066552242 -0.210138548418527
-1.38453150539330 -0.220061792907053 1.26777976648795
0.772888762971845 -0.583112585974423 -0.802279282379455
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
11.8888757170850 11.0716769731376 -24.5776998307053
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.393469646858324 19.8719786899940 -1.84888179909229
**************************************************
Configuration num. 359
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.190190605631448
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.80790110050781 0.210554950396085 -7.219484878169900E-002
-2.251203783324729E-012 9.65208684434830 3.546396392562718E-002
-8.807587942165778E-014 2.107646995696856E-013 14.0239800693074
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.39651173075652 1.86311007211075 13.9660532720642
3.59409464078062 1.04730799288901 5.60912012458392
1.74349783951085 4.44281015605142 1.49277910903888
3.85805156523812 3.42742653482597 3.49343973421905
0.695545203560699 1.58614246891019 6.84347328107014
3.75934402682819 1.17326957017650 12.2877050374636
1.87708604891214 3.83577700515765 8.42534734881782
3.81802431107120 3.91416725654686 10.6002444873884
1.81862305543516 6.95046633715233 8.522200722662852E-002
3.95187101796258 6.04106349921335 5.16197839813045
1.21997507772963 9.38238106850100 2.06868960467297
3.52005123534520 8.56073583591207 3.77281483533891
1.31103948388479 6.18497693534558 6.74743867102607
3.71967806736681 6.86152194692023 11.5636991161088
0.663912378747011 8.64722361260289 8.22652522703547
3.74588447152514 9.15947329228329 9.39325893571282
6.11114922822338 1.31857466614972 4.111963887813080E-002
8.18272100970211 1.89928332907083 4.69940844807774
5.85358184920550 4.08483296196932 1.10771047308102
8.89386269703713 4.03127014233905 2.36993399252849
6.31004933228298 2.02119860737605 6.88532801027302
8.81431711969163 1.34496886579201 12.2201877839040
6.31307740948159 4.70910324443590 8.85705056411025
7.91410798747475 4.06518577910488 11.0766881425150
5.83010370228084 6.74605262828078 13.6390622201018
9.07193933386955 5.85134885382272 4.87511693639869
5.93512933274180 8.84642921774443 2.10525761546571
8.42582082154829 8.66128872859535 3.49586334806394
6.57746925515387 6.57230857048978 6.40585976286772
8.91360873717541 6.46714443248032 12.3682186095664
6.84941092449267 8.72736036121512 8.51874202019031
8.63464796010412 8.69358900601473 10.5648688000632
1.65221185088465 1.17533324279355 1.47126239260160
3.94489265350784 2.02959890893641 4.31992741408015
1.87866020393135 3.48495836082254 0.125412529102382
3.97527878987309 4.47410687785597 4.70307478874897
4.91564307811306 3.75276223169742 2.44356926767356
2.43205372388688 3.67948563025593 2.75164192447170
2.05310211749872 1.01979503998030 6.09700096338821
9.46789571996092 2.30895654070152 5.59006802136666
9.77548316703556 0.536436562956695 7.54856838171686
4.34515599878835 2.79906619178832 11.8633361020272
0.689783846758681 2.79176273722525 7.97670496055949
3.59660569073873 5.24546568126492 11.3921965309254
4.97563831879931 3.75590618749610 9.55225178975246
2.32469102626721 3.65063122912192 9.95973294556292
2.30445092024372 1.31055154533358 12.8570651004527
9.68760094481426 1.78519226780156 13.4836209624854
2.51091958553901 5.82941228261889 1.06838241152586
3.31953305217088 6.99407375498126 3.96879720579455
1.70310642694467 8.28596401292203 0.949413749175504
4.23911807169902 9.23223852624387 5.24641369300003
4.48419918792020 9.05866179208035 2.55927151219010
2.08675280636473 9.21049532782343 3.43785167714044
2.93235872096190 6.40950421747412 6.45498866025906
0.727862686427565 5.26071216730434 5.55875160846900
3.01557001419304 3.54182813945336 7.30219454058056
3.28541359741480 7.59325100301526 10.2556085581714
0.495759481448119 7.53631708840524 7.02870128171633
3.74727943360835 0.322544911895917 10.9244404458678
5.26764847908988 8.72993517304423 8.78104497539057
2.32622251271291 8.83957685604496 8.34223605769106
2.76046913829791 7.23094822385921 12.8371710794879
0.257872271286132 6.56730211377735 13.5172243419594
6.56660875522401 0.637125908981468 1.45400273544932
8.23712805198545 2.48660644547599 3.09886058789925
5.78532869826864 2.93257138708594 4.597905301888666E-003
8.62381374551730 4.73204359886254 3.85330378388348
0.205985489988161 4.87999843661381 1.94154332958282
7.38637819936613 4.47309786464217 1.54070121012081
6.76209909372134 2.29042379361481 5.27902425884717
4.66251347256852 1.59640569213741 6.69763473102210
7.14198594962892 0.686697262161244 7.38358163299745
8.56345594258511 2.60951613931162 11.3548554520192
6.57287162750248 3.36679807654038 7.68794817511632
9.24257359121465 5.03187066079705 11.6883599681809
1.13078081866432 5.34143241111631 8.15058938691427
7.88107842572429 4.36744177486574 9.51225203933605
7.25267666744022 1.15795287259416 12.9914593182408
4.81762946891777 0.645947975381453 13.4931032144487
5.20562747117930 5.34931682151129 0.282777705556094
9.19282380255123 7.36823589426973 4.21584368100596
5.84041618990835 7.97382473141389 0.703707123602804
8.23219483253867 0.313962856510426 4.34113014882334
9.44707527870700 9.26842564457263 2.35861094237223
6.97296328582475 8.10869636202386 3.06502960300164
7.96901741838331 5.90277541517395 6.01209568981149
5.50773583698247 6.44736103949254 5.15758710246687
5.96481153771874 5.72461062009739 7.59748497328092
8.07253334621220 7.53694231127469 11.4894093724363
6.77680131817067 8.10025966267875 6.83984073510266
9.43946710515747 9.69133714219712 11.5724968478235
9.67176796749620 8.22638567524114 9.43821972947629
7.44855086127267 9.61329289468153 9.81632237400746
7.59271051040221 6.25555598753558 13.5465079799120
5.18277137048799 7.21169999796581 12.2284647362940
7.47840492404785 7.46561269875761 9.09414773336874
8.07930217036127 0.842218565853950 7.54811996255621
9.63011689119063 3.00382860494269 1.48715308101757
8.63226185708898 1.73942958764777 2.54743715823394
3.76662017653720 0.828156061060391 8.88641806000934
3.89240113104056 2.89395644395579 7.45530925929904
4.84664486619124 3.23786132395998 12.7336330346914
7.76005904947823 5.77767096145030 0.424265551027743
6.52123959573860 4.38916071990884 11.6432258929053
6.09221852756276 5.85726700986813 9.91903494853939
==================================================
Total energy (eV)
--------------------------------------------------
-772.612644907695
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.783180582402522 2.62256691916152 4.13155740440528
1.64317059344106 0.336845831546107 -0.700418902278430
-0.187786287097128 -0.249537721853510 -1.961386087317014E-002
-2.93223621229806 -0.564521720497825 3.84485133055586
0.333026916699375 1.15276952214926 0.314693124778161
2.43677719016754 -2.04533973355601 -2.16725222768600
-1.27321349300983 1.24535117763071 -2.17105308415204
-0.518518335672021 -0.406167556107472 -0.991688546816540
-0.660506066370422 -0.235947961284968 -1.01486083958657
-1.36644002608135 -0.435981933323013 0.690799290556481
0.174631606372593 -1.68947967974696 0.245251453671571
0.825263116521348 1.11788349194035 2.75142559331258
2.12538451940088 -0.640913856661998 1.70947751830690
-0.609891432154176 -0.247287196376187 0.345665477022085
3.73485369938403 -2.27169326394121 0.110466330191235
-0.645015837744323 -1.95077326996924 -6.429560134525303E-002
2.18335493764907 -0.723799255158305 5.809127653180924E-002
0.421971998166543 -0.868982700367983 -5.615688598604102E-002
-0.412043191285088 1.74281454204282 2.57643685701950
-1.52037174388509 -0.150953401075700 -0.494284226937722
-2.55647967131205 1.67355999702068 -0.982162230251400
-3.11851301456932 -0.551910605780150 2.40075718990830
-0.497996271932148 -0.125732934793241 0.201148393961672
1.49804548723207 0.999211916113288 -0.242252766377782
0.143600290349931 0.442826661659574 1.04131968323226
0.444815500678170 1.33891736659991 -0.120345207394230
2.06511093498201 0.286175561719738 -3.71292490831249
2.57959643730072 -1.89241194303503 1.43643900337003
-0.814695228997780 0.581801752510010 0.469968084757735
-8.405464677214007E-002 -1.27435488330857 1.39485037144415
-1.90727063277842 -2.04590999194062 -1.71015412441268
-1.11575459598401 2.35036735870010 -2.77666023606220
-0.632246975166636 0.684827015052896 -1.58502399779927
-0.913843035222803 -0.487841207744681 -1.10022453422073
-0.989862216853576 -1.19282236700876 0.512192678064159
-0.389171948478688 1.39207487677623 0.655150851242356
4.34247290715698 0.380805364365126 -4.39624822589372
-0.697249211337651 1.948082194509464E-002 -0.447045266990167
-0.616158783920958 0.667081297322626 0.281604549409266
-9.892052332892445E-002 -0.219441668570024 -0.152075761731554
-0.660946959299105 1.13121710982143 -0.273162280142211
-0.115294343423663 8.231670164903902E-002 2.05349026849920
3.606733296123780E-002 -1.55545293714866 -0.529844339536574
0.411665808374905 1.04556338770214 1.27843444253698
1.02841405597320 0.260299781408139 -0.752186718724313
0.698435334016035 -0.809889105778798 1.10445350486193
0.708835755829578 -0.990449246527654 -1.50452653003291
0.585462000291917 4.393303330707179E-002 0.685839725766218
-0.902031286792612 -0.119087533241972 -0.368240539387225
0.116086049825375 -0.507348438193495 -0.700152570218976
-0.428629435197404 0.884332856731640 0.479256948264776
-2.37421607251090 -0.702873442125481 -2.47028114408682
-2.11825858792364 4.912617126255763E-002 1.09560898548021
-0.748677535761482 0.240212550853521 4.792376721412489E-003
0.643458226501844 -0.521633663798563 -1.13900586722865
-0.608574522704940 0.193299607166128 -0.858260785966931
2.66695803286352 -1.26097656537614 0.785284224634623
0.863480841528229 1.52830026773661 -1.23386914774804
-0.398734811421779 0.632091931659200 -0.443171568774381
0.253483923415537 0.555246687139239 2.17446882778104
-2.08290998267937 5.308572636289323E-002 0.982295446233322
-1.44028996463446 0.177297451845764 1.05154747788588
-0.594853009304005 4.489794711310916E-002 0.383779441368433
1.42339201467423 0.771540392071598 0.183164169005648
-0.608323487745156 8.654845444845752E-003 0.867660868378904
0.529675570020606 -1.28658270379072 -6.094279789996283E-002
-0.298085142136551 -0.422007893107970 7.268422282303111E-002
-0.333560560846325 -1.44735030588666 -1.15402884477697
1.75918507562908 1.46363921704368 -0.962172635977034
0.738731475985589 -0.135817634852765 -0.158802661671756
-0.218865701295824 7.536826783823776E-002 1.02249224625619
2.09460048379295 0.788439817639342 1.71601694110266
-0.922961559577276 6.427331226176221E-002 0.549515564630964
-0.312883794323491 1.01643565288776 -1.55565909878264
-0.250838385952894 -1.03089777103939 9.989272927057324E-003
-1.91541011257324 0.215364919284514 0.107078169567568
1.46993648394940 -1.52661259116688 0.532332759727599
-0.831181920845989 -5.342981579719169E-002 -0.594318531144315
2.91481253481260 -0.685628629859944 -1.75930409717465
-3.45152614993398 -3.996557500338383E-003 -1.80217289005602
0.734497709930807 1.04124089705538 -0.451404429227041
-0.668599964111001 1.05626248978916 -0.960284568767384
0.207395810285828 -1.54474321253231 -0.859749882672394
-0.287680505827762 0.701122523340771 1.28944011671907
0.420970642099021 0.444171039529486 -1.05536461649159
6.029441155680594E-002 2.403973821138673E-002 -0.154308408455884
0.519445988185480 -0.554968908448633 0.102532557335231
0.573041864953346 0.516794719954138 0.576565589556433
-0.492027374317101 -0.791483050493195 1.03397430078250
0.432240462807317 -1.53276534069057 1.20162561427385
0.756170991518952 0.723587336396761 0.938218425045998
8.203610328560215E-002 0.465793281458656 0.482541860037307
1.29892717467238 0.212134202533755 -0.251446719603506
1.43905133037293 0.130873157079622 1.01618252338597
-1.37516385152432 0.165997964085751 0.614379246392859
1.68184513305285 -0.544752887231115 1.01748187836737
-0.187527104394253 8.657747271709491E-002 -0.500450794730342
1.56741139174687 0.273194042462084 0.247280550662836
-0.764479995370483 2.787303988431707E-002 0.414289559524919
-0.611156783980369 0.621311861111479 0.253921729809406
-3.531641151530467E-002 1.70414101288363 -0.988779340322360
-2.69550115554146 1.78580022025119 -0.470839832431373
-0.807127528886590 -0.958170785654694 -1.64602511411701
0.127919564871943 -8.000767175275231E-002 -0.793694128455756
1.15189443994868 -0.359626161725166 0.268973918358421
-7.523036978541735E-002 -0.677671387404482 -0.421971939379405
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-22.2273543788817 4.72445213118612 -20.1702549717266
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.71506297116889 3.12901629049026 -8.52080806602436
**************************************************
Configuration num. 360
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.190190605631448
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.80121007363796 0.219712115229877 -5.898154532606595E-002
-2.236280158831461E-012 9.65205527731464 6.531181207792415E-002
-8.807681022410127E-014 2.143629132786356E-013 14.0099037276799
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.37890805634844 1.91098958573771 0.124614922176470
3.66090703931020 1.06504722570140 5.59538744744050
1.69603464906962 4.40085781296591 1.50991589811092
3.77193616929838 3.44664451063165 3.56985623435596
0.650312432141753 1.61913198626484 6.81962185865054
3.86272024388863 1.07601598635225 12.2659447323572
1.82894744158265 3.87017453087179 8.43016000498295
3.81062827033461 3.87750579768902 10.5637888407247
1.80396890528615 6.93293785436018 6.104798755059459E-002
3.84825060239851 6.05036124697504 5.16110585125666
1.22963094696777 9.24996843665406 2.02189171196838
3.46272039617791 8.56661805816859 3.90412550772984
1.29429185028440 6.13566516984906 6.85855689946684
3.67768945309803 6.82468782077465 11.6071458586013
0.740780671102826 8.64609990827882 8.26839868804945
3.74492286981933 9.08306003418003 9.45429706801350
6.10153179314264 1.25506785575283 4.793613830927167E-002
8.09687275647499 1.84383246489054 4.73018149162336
5.82821769590110 4.15549451110878 1.19841903366215
8.83593824552681 4.05396840490865 2.36046060993014
6.29124942096768 2.12624877268061 6.83895454827694
8.77184624356988 1.42108851285133 12.2994385861889
6.24661577406881 4.66256783151514 8.86210042100981
8.00076241033071 4.06680732733459 11.0274835312182
5.90885014577369 6.79972919899403 13.7718692475258
9.00875955210292 5.89877144353678 4.87722954440062
5.90234915794955 8.84272429317649 2.20304090295166
8.50665819159970 8.66143558060831 3.57488478112980
6.43770773995591 6.62144555556205 6.45103570677879
8.90143794461327 6.41249696900578 12.5430847358564
6.72822249266100 8.85588464872346 8.37588061490846
8.60491503338443 8.77471696929734 10.5749625558518
1.54184691903913 1.10754080188759 1.52003624480397
3.97209822991581 1.99507969558149 4.23860611262296
1.74718410577002 3.43894104119260 0.223947288733359
3.93047678439770 4.58651005300463 4.58121113314364
5.10082745066244 3.62896738231553 2.46316056126116
2.44625211307629 3.78845856830043 2.81083810086426
2.05547770276671 1.06388307475713 6.16210334805969
9.39860192810088 2.27014438187042 5.67850878212192
9.70645646541756 0.504225757333933 7.50207095478200
4.40121359172704 2.78624146941494 11.8695803897741
0.762267192084476 2.75114012027808 7.95680913352207
3.63312317595786 5.23801555943457 11.4864034838497
4.98077187207493 3.61763618935907 9.58501871665993
2.25299612420788 3.74616060484559 10.0169912769943
2.37337953079434 1.34540901196276 12.8565057328357
9.68672810565393 1.78044477690937 13.5822081470435
2.39955800526486 5.76658813995331 1.01965596652357
3.35312471714511 6.98070849454397 3.90977361085950
1.79406343228087 8.22803089330497 0.972741793215244
4.21372849974840 9.32430162525112 5.11664374065265
4.43481172241926 9.09416041673312 2.71289223077873
1.99491045050884 9.22110920429582 3.43069035826699
2.90992025232782 6.27769864030076 6.40174075403321
0.752187291457000 5.34546764881769 5.45411096286705
3.02008389355462 3.61641324476784 7.40418103088712
3.32821287215551 7.70547458165456 10.2206775437235
0.576103849285797 7.53784825676827 7.01371027877364
3.79784710518964 0.322738296588616 10.8540322249479
5.15867431730194 8.74590325976150 8.69432677769489
2.33447000651432 8.86849237345047 8.36346191828039
2.69741289873160 7.23705155894311 12.8071028733754
0.347741491396545 6.49143756623845 13.5938406672495
6.51759267806777 0.627670073520058 1.57614098850717
8.09616893986743 2.38538778299202 3.11853273042872
5.77665803947548 2.89539730620052 7.418733422373261E-002
8.65862248827041 4.66241607681153 3.82137580226636
0.252586845782286 4.92583267414828 1.91690084233283
7.40287799526610 4.49820476183797 1.50387491788257
6.75835693291490 2.41037013473964 5.30388934144370
4.68721230102036 1.60162705877683 6.71424777508555
7.11255719156307 0.724977806202901 7.35260665297527
8.58109219925317 2.59927136917761 11.1951434167885
6.65445291194708 3.31575433744877 7.70252641353164
9.06059033471203 5.07239697716805 11.7285727610386
1.16033618316734 5.27397858666565 8.21714162680663
7.75964415100497 4.38295946190234 9.46733944523553
7.42279394531297 1.15260143135404 12.9952584627199
4.73586342601927 0.565899600410495 13.5043295914939
5.30562900675728 5.47763373782750 0.484414867218169
9.08683318706311 7.28813517755050 4.13600471302984
5.91106588639136 7.87726328056530 0.918708751374591
8.27830844829126 0.224255925254125 4.57557262960788
9.44216953485082 9.13805998001913 2.35431164341490
6.96732117315209 8.10044988609246 3.13459196381165
7.94247578138667 5.95990243565133 6.09401401627124
5.43155383118014 6.33398942776910 5.27193973833495
5.84918901767553 5.62114885446887 7.55585761380617
8.18259503361504 7.49954532521685 11.5523224254199
6.69666822703999 8.15917341913368 6.89331827824714
9.49100298283094 9.71981185389154 11.6596496208839
9.73149613231737 8.32067560117794 9.52866983952347
7.46418175256035 9.65824918341584 9.89245486605264
7.53195335003980 6.18211769795530 13.6229213173126
5.33246867873826 7.14801396833203 12.2797515975785
7.46252888291388 7.57316892988735 8.73875718495853
8.42847927440547 0.608766358726838 7.59536382029942
9.40972737170371 3.12419894335104 1.36607108761576
8.00488069180329 1.65555437360093 2.47181055656693
3.60830807218180 0.851880759637006 8.95906357930842
3.57401351071744 2.88897950624362 7.23085137923508
5.16544551031295 3.07970024162778 12.5365240544868
7.54141082574620 5.46250569330302 0.343987794223016
6.69733608167716 4.07648453612869 11.7625135052333
5.90837442059467 5.65650524240151 9.84021876374130
==================================================
Total energy (eV)
--------------------------------------------------
-772.137976979950
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.792634836907101 -2.62429368989874 -2.93790441572344
-0.971710978342869 1.72611411274193 0.338533871897753
0.556588629911377 1.55472206954854 0.732352631482979
2.97463676527130 -1.25291440299979 -1.58923348549659
1.56105732575368 -0.444668173637133 0.850915192294495
-2.58406927002650 0.674305430628629 -2.71895553360479
0.838897409689414 -2.50782096253918 0.504886193365384
-1.04379524213823 0.644405134503593 1.64589621320364
0.638604899857551 -1.04281003120105 0.858451154057944
0.997726754225522 -7.925775943034646E-002 -0.524983164442073
-1.20519702813315 0.111120161870549 1.92036060724905
-1.19903671381877 1.21057105802930 -1.82195773343970
1.60238283748158 -0.907663919273652 -2.65779431091955
2.20205829350702 2.19220465342194 -1.45340624790911
1.47341088758124 -2.11451385288921 0.105534466505118
-0.765871597468998 2.89251258559271 -1.98989756635254
2.53541758382250 0.347808122922967 0.200841827195824
2.44830076850239 -0.760082473553924 -0.291753468392948
0.920328256761732 -1.17984967867203 -0.419228756188866
-0.201843514621302 0.464337168268180 -1.79059829582775
-1.30270301317340 -2.76015952468066 0.491678593835387
3.22681503181950 -0.859150124131556 -2.32685529217257
-0.931290636953099 -1.27410704830524 -1.70319073946267
-1.35273507284406 0.105769384092732 -1.07536916302094
-0.643614363084664 -0.243434065026901 -1.52364757291065
0.240467394789201 -2.11362591655817 0.706281013067827
0.680642560567534 1.891516086936346E-002 -0.848279805816195
-1.48821224601530 -1.01488083590552 0.444334967891538
2.24929543118894 -0.326662871523911 1.89946690529814
-0.919637199051237 1.59063768625145 -1.275910805806468E-002
0.162633198533315 -0.119952315904790 1.36782964096756
0.571906191618725 0.650720906186403 1.16082832731337
6.561707749132745E-002 0.922250711889770 -0.624560747450135
-1.27604963479365 4.330097787492881E-002 0.219325436956449
0.327174697393277 0.554037450195218 -3.978438746305377E-002
-0.101052285782632 7.603048230436107E-002 1.89257112485568
-2.26751061688683 -0.756638287556559 2.17295973497340
-1.80886167735280 -0.573828990181150 -1.62000275965638
1.20856006312489 0.520948108169044 -0.748072832084168
-1.90844899878217 0.615563575612469 -2.33025539773954
-0.831225152067475 0.719947094185246 0.297403977992667
-7.504255395402358E-002 -1.08013562925271 1.01342978879322
-0.890335176911833 -1.03176509248001 0.208801604419191
0.396525044458611 -1.08011514317032 -0.560249163346678
1.21605877796137 0.373217592710589 -1.67769154418995
0.922873845453258 -0.745846996559599 0.107363930797102
-0.758544210910511 0.350652223499509 1.45413632789830
0.461776109734820 0.625748635672900 -8.132908706610553E-003
0.960942054959890 0.400383057843816 -0.527552562590500
-0.352130405405676 0.104393714611494 5.565280743199966E-002
-1.922506683356363E-002 0.468474685283715 -0.452865354099043
-1.08562812554745 -1.65513278857059 1.10840262625359
-8.873892481676893E-002 -0.251583659899887 -0.737398862415199
1.41414058925711 -1.06690140182902 1.89851812811831
-1.28260037331240 0.484785547674340 1.65967667275284
-0.861890919941795 0.608078535294746 1.54573193462772
-0.636455212504951 2.79153946306897 -0.127596102800719
0.594235666368503 -3.64895852008451 3.13969744914046
-0.638012693251039 1.14903374103736 0.731965758108847
0.865097208307007 0.639835999279668 3.67570364607891
-0.679026988261822 -3.794174452419841E-002 0.957188613347916
-1.22569523323497 -0.329942061665606 0.421637538982908
0.336014214745034 0.538011492692301 -0.555927869568888
-2.16545100986547 -6.461164917245722E-002 -1.32769451581069
-0.381971555211491 1.09851997023611 -1.78610770039338
0.477514012490760 0.199698697110791 0.499474489501761
0.315577222837924 -0.258594868423552 0.255303725320658
-0.408772155066147 0.532695351627334 1.98130297056112
-1.64216627490744 -2.444947133539658E-002 0.537138565551536
0.651244038533278 0.116486183119982 -0.176404567123193
-0.795870442028600 7.313782875381832E-002 -0.232711058889179
0.751409532887965 0.783078748653128 0.510331592100273
1.82811906799531 0.226879720408637 1.17530822050544
1.06907201034157 -1.49906500187100 0.505958721467876
-0.463842087755413 1.99513836270627 1.64181587734588
0.998725197390127 -0.377969642953904 0.377157294868527
-0.514399165450459 1.77437711308272 -0.133631119990831
1.26585365050492 0.165502884413412 0.995508116063166
-5.62846644051305 -1.16665681797711 2.83692627815545
1.72274429479091 -0.176079212078270 0.626656039180673
-0.969369708350004 -3.168806101108552E-003 -0.659610624284295
0.648175776539961 1.41911196566946 -0.543583911013107
-0.249624107790779 0.144102485476432 -1.43382895340269
-7.479781799673733E-002 1.191156034627607E-002 -0.424139053756765
0.554161725800156 0.770058177032698 -1.12596077503177
1.39145050269783 1.20187111338101 0.774225936857628
-8.625076745604877E-002 0.104918868396837 -0.737854010000684
-0.613377361313848 1.30177983558331 -1.34414480042776
-7.034750304320565E-002 -0.173087528827800 1.23340978837192
0.739179997062529 -0.204885146449347 0.588356260795624
-0.446968358806543 -1.50689935712251 -3.20934526712752
-1.56435752468941 1.28798648134837 0.382384586125708
1.50161088423496 -0.144867787982499 -1.45250122047268
-1.05036528140784 -0.174155263352965 -0.975991315701629
0.202493235958807 0.841938686326285 -0.560060262002347
-1.41188702013207 -0.356937298857997 0.747456100389036
0.251703482059841 0.327299190358163 0.926222650673780
-0.831884800250002 0.709961445433526 -0.874535149196616
-0.240434936278776 -0.715955751998255 0.462325072334425
-6.811121092455069E-002 -0.102931045724752 -0.238247903517262
9.881476312986630E-002 0.505235415248372 -0.929313054172654
1.65947912142609 -1.93380870522913 0.157009784728000
-1.33948014836753 3.473178027366610E-002 -0.866630092010748
0.917639963449802 -0.442432218771189 0.680510337252225
0.277476445903171 0.308907462334152 0.120325096158535
-0.326612348061478 1.12448023991214 0.918102863883010
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-14.7317266867097 42.7582775992888 2.49359309104484
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.85922815809219 9.26998361760200 3.05023622875986
**************************************************
Configuration num. 361
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.190190605631448
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.78596203746419 0.241537342844407 -3.606723531895376E-002
-2.283681362748231E-012 9.64863330205217 0.115532388346730
-8.806183491550788E-014 2.161983683030786E-013 13.9969015210761
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.39359421460167 1.90059555259461 0.240393619678067
3.62788952256316 1.17689746603599 5.54892546187014
1.59441279491053 4.47275415763889 1.67091937896967
3.85168871055432 3.49998890117653 3.60997642690080
0.709632920463491 1.60346438615365 6.70170109746357
3.78457115455459 1.02002822436336 12.3322127636760
1.81219231148824 3.81653376376366 8.48349144038656
3.81612565078437 3.85753238682130 10.7403021465047
1.75232287664198 6.97683117306507 14.0032254008307
3.95049205796362 6.11359422598962 5.12435121795045
1.19280298507290 9.23673165172040 2.20161026935054
3.48197667009493 8.65017857970971 3.87074534172011
1.37271750898834 6.08714274726041 6.76202830949431
3.76813392451226 6.82625102125105 11.6248985925257
0.837326676585620 8.48554178144214 8.19783546468709
3.71399214743966 9.13534963076057 9.52942585240067
6.21974540416373 1.34220858406363 0.124496715224881
8.14057278606357 1.80951690937149 4.77172642754373
5.84953508150106 4.20336915126521 1.30738580729497
8.70548985245257 4.08570216785430 2.43521477936510
6.28421950767072 2.19283334155522 6.84891303940526
8.72575103144739 1.47798249027307 12.2981556676024
6.26589175565513 4.59762336847119 8.73778337849514
7.93195688163298 4.09260848223213 11.0304286251825
5.84889107837428 6.68824865904155 13.7915421289019
8.88781538626324 5.79641943509502 4.93103051205385
5.95039163401777 8.85378016766243 2.12980131497516
8.47004945931853 8.60307848008519 3.64963379156598
6.49388729994433 6.54085363529426 6.52186395194105
8.77851064356194 6.47550268368367 12.4811935224185
6.72658035124267 9.00774675986895 8.40513666652931
8.59113778033162 8.85772290835237 10.5888080337037
1.45265644451982 1.13327596992418 1.61523558360752
3.52939484809413 2.00036317001344 4.15023853325895
1.65799699810725 3.53834169601470 0.347165587251257
4.01662474978482 4.53711774220545 4.77419185497684
5.19362702284431 3.41535648376717 2.53865263869368
2.39855394202262 3.59769749284093 2.77706514088540
2.07772556312644 1.09846609182109 6.07947523545953
9.42950874155134 2.25823515049176 5.55371967767055
9.74895170434542 0.481863659611360 7.47763311672234
4.22603106580832 2.72199585052156 11.9229990452475
0.678661175189247 2.61217526175351 8.03673266586438
3.72012090338519 5.22583985106248 11.6496430059077
4.98261243921512 3.55872346121263 9.71496034767964
2.24412359531990 3.62557557934740 10.0909819737887
2.51485110797534 1.46287926692844 13.1854792218032
9.72448517617208 1.91333155353800 13.5121735983440
2.38063596465014 5.79016002829149 0.983624422236270
3.33427468437991 7.07130732658434 3.97552775935553
1.80541809218893 8.33945060563545 0.981907374973200
3.94640504495937 9.20960016757621 5.29150550170670
4.47247495788457 9.13996963833345 2.66308839462467
1.90741743347504 9.00150430267695 3.62727324390533
3.05755403291594 6.34427774311234 6.46123212935667
0.599259968210194 5.35364853786598 5.48546970253829
3.09147457921197 3.77191689373036 7.55069772214544
3.53722838976954 7.59303715406182 10.1814930048987
0.864314464563538 7.52070982406720 6.81559712724045
3.99117498895796 0.371365312448748 10.9671361990267
5.18322028130782 8.96634015841723 8.86352245006107
2.32684909694151 9.01726259819277 8.53152057267071
2.66698440025561 7.45718520683814 12.7254494137920
0.254169297193016 6.59367558397392 13.4404448861942
6.64917573061856 0.692452169732141 1.61512338280785
8.07218407898372 2.19624166682987 3.17530472428806
5.77973346343651 2.94051830049637 0.196654379067715
8.53377434583185 4.53905475251260 3.91323681282560
3.028334880612977E-002 4.97463360304238 1.88427519401603
7.40829588427443 4.63416843383013 1.60473967142425
6.78686961068928 2.50238391801806 5.32702403946833
4.59321169449338 1.83433632349683 6.64870439036667
7.10887802028433 0.892864917031698 7.44655161504268
8.55060125620767 2.61314663903866 11.2072228782160
6.61556507093558 3.34128744359616 7.77157729286088
9.01760249742700 4.99383062017194 11.8754035696560
1.04527182784464 5.27824102610186 8.24729344124227
7.94470710686076 4.62184362360992 9.48798474352842
7.33891902141369 1.04423912254937 12.8861720789986
4.92827708011634 0.586363020723901 13.4889338481792
5.16029142648836 5.51144296660945 0.718035685773129
9.18401958894168 7.29691309564682 4.15096374777053
6.01602197718088 7.98114808992027 0.778746439101409
8.27403052850199 9.84677184618593 4.78411506338284
9.38588503730307 9.10142640882450 2.23538240665180
6.88381213534415 8.31185927294720 3.25341480569237
7.87846301206009 5.76137713286465 6.16020800890376
5.46741229625702 6.40475094577682 5.22055962650176
5.58658405005701 5.68693805053507 7.58314733206909
8.15269947580702 7.56441505353456 11.4975437324372
6.72156290192468 8.21802110590969 6.67908812994058
9.37675411710191 9.78941395447862 11.6056689404657
9.75393583713415 8.43432222031716 9.45489968241890
7.39543466621944 9.53429273109800 9.89378544566608
7.44465181091453 6.20804367528827 13.6319798656641
5.11326073737928 7.01074447641008 12.3993030873374
7.40464331892999 7.74339442014382 8.81375421724590
8.81481433412327 0.623838127976826 7.77572206267919
9.33372031608852 2.99079875738706 1.66843903255761
7.81184942131543 1.56890923517474 2.37506428766249
3.59988631052788 1.15418018402159 8.83562883508466
3.69957932575618 2.93401118319779 7.46058050037959
4.50761232402415 3.10180730698355 12.8123684404507
7.69113403810569 5.57288324436182 0.413055064043353
6.61250631367194 4.03113962532334 11.5775262955013
6.08593743966394 5.52823570998389 9.84231197547883
==================================================
Total energy (eV)
--------------------------------------------------
-770.582172079023
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.833018553795951 2.12155311394907 -1.79304303719085
-0.610551389646921 -1.75248628135306 -0.157958198733955
2.036047062900596E-002 1.46203504639036 -1.99840709384100
-0.668115314183228 -1.63267000696504 -2.05598512352959
-0.213228235623347 0.795017513187311 2.86920822647326
1.26615422712201 1.07005621263882 1.81176632905050
-1.43549034048175 -0.911157547636719 1.42528671990132
-1.54410404005883 0.425857575210910 -2.18747033690694
0.648906030903310 1.09076765011049 1.01272732688883
-1.47980347442717 -1.821903667531444E-002 1.40191902228171
-0.407708195874146 -0.461145278828874 -1.21333589147574
-0.588975646757911 -0.168960309050633 -0.301790344804849
3.21156115107671 -4.40629616357361 9.606755636670818E-002
-3.19421641937266 1.51078020225152 -1.94374370837718
1.32630485484599 0.500218502644196 -0.257323943015100
0.269855980786408 3.73922103290162 -1.15771281465462
0.505479306118500 -0.635107976671515 -1.91193282758534
-1.35100048301235 -1.43172107962520 -1.71924796166774
0.188566281435149 -2.55719292613476 0.237921373989895
1.96401598275903 -1.42486324550289 -2.44488673452306
-1.50697075067840 -3.93712098872470 -0.743358178638109
3.08814786826420 -1.14058507980463 -1.12479803332190
-0.910664358996056 1.39525888863270 2.89192514059314
0.862564785021516 0.244388678350908 -2.39274828323359
-1.41208097806621 1.81106439956651 0.551126152930773
0.923020290851871 0.790969589397104 -1.33476814329936
-0.275620080033302 1.19537429894464 -1.10299745457166
-0.412954928582068 2.78608909375585 -0.523810564448773
-1.91301481331608 3.04399550021622 0.338757095189901
0.693728838842404 -0.685374266364037 -0.248562304439377
-0.575037687022205 -1.29137226293046 -1.78848789625800
1.91504296681959 -1.38260301856666 -0.896730040725088
7.384917599082311E-002 -0.727980035935313 1.44387125869798
1.23455826956842 -0.184094839115542 0.448123736459477
-0.424298235821034 -2.11662265243687 -0.243837575418230
-0.635214555155257 -0.620558978357373 -0.459749678490168
-2.01631077627890 0.949431789484385 1.92546355483815
0.729079202701481 1.78595685588852 0.438331105960134
-5.885538213820349E-003 0.361216169123757 0.247782559274535
1.12492509154864 1.25754149089152 0.397259377428144
1.46716600288491 -0.160903369525983 -0.932827903801405
8.294554520104974E-002 -0.516848108183306 2.09226818017865
1.25959861666569 0.144251317873093 -1.28449924830076
-0.538211688892877 -1.69827104287296 -0.834133688909945
0.761351464751256 0.824995769897801 -1.26370993646852
1.19557143087850 0.259568589695569 0.192040753783299
-2.860000140206042E-002 -1.30884951709267 -0.643472769817145
-0.339727796658494 -0.286585443511476 -0.228167915243881
-0.696654717718312 0.393907224324195 0.115712868633798
0.353187624456336 -1.74819054315604 -0.904670099878962
-0.356853030937646 -0.865844419148572 -0.577884226110523
0.413995555722278 2.35603146160787 0.918301185008316
-0.741199753075721 -0.180790805338192 2.371815892220109E-002
-0.145817071600954 0.961506860389228 -0.509536123332843
-2.27498090683181 -0.934767735482880 9.558530316608302E-002
1.82494162089400 -0.735411731088387 1.31484394864646
1.40830297276812 -1.26397511841928 -1.12457286656761
0.153389014432935 -1.26463677484273 2.15986010474548
-2.43431537163789 5.04332500689570 2.36728818167391
-0.798392938428895 -2.09135731891255 -1.07668871391203
-0.326720945154891 -0.334804374351984 -0.583822054831117
-1.11809609681869 -1.15890299633950 -0.197975267158747
-0.184226088349177 -0.999217644955890 6.784758694841708E-003
1.716237950478252E-002 0.467522984629733 0.180224543046611
-0.721845395858802 0.535745621939593 -1.89391184567502
-0.299025898888270 0.532658746004476 -1.88008614380448
0.845909642391834 0.530929307345071 -3.756312411063751E-002
-0.291711479252827 1.52893844667246 3.29989598762441
1.26289263596231 2.234543059139629E-002 0.832773899259954
-1.55995974884584 0.124262900727404 -1.01725940158312
8.011824244084813E-002 -0.425148635042999 2.793357513792279E-002
1.96413830822276 0.387075725995875 0.206029331476707
-0.299296296591003 -0.667662117465000 0.333223796680831
0.249473908098108 -0.104072140742686 -0.470586384635108
0.318063331105401 2.07536969386551 1.07482332494045
-0.116555177557031 1.25573989666223 0.849376403276957
1.20306190277566 0.391022640996450 -1.89737154499083
-0.646417079444982 -1.09907487778478 -0.219502532538489
-2.83073561249402 5.064637004858102E-002 3.03112687333171
-0.910142811733360 0.452481251598397 -0.334868884562894
-2.135061488508555E-002 0.574129367771136 -0.942853319645527
-0.857885258200052 -2.28120302393266 0.960457749750804
-0.326645969273601 -0.797738372383125 -0.741790693527501
0.580241164858236 -1.89673197947124 -1.08754189825206
-1.50180777294868 -0.169148652417310 2.34142443915962
1.96282677621629 -1.09092879331916 1.01301668876979
-6.111026712443690E-004 7.883114998780515E-002 -0.117975245135479
3.08946651196783 1.24141638368359 -5.424024868731606E-002
1.90010919549555 -0.699747546556357 0.648475014771985
3.773706654801600E-002 -0.799721810000208 0.478085377897198
-0.325541935574481 -1.83359332732817 1.02767021133553
0.289351281321717 2.19159435197536 1.98171617668898
-0.523568152656530 -0.929012459625981 0.729452425382222
-1.29292877490417 2.51864520941556 -0.306080644365644
1.02080877783190 -0.151641488431824 -0.683044277860756
4.23507639311201 0.819585986542276 2.41646545338114
0.164984099369966 -0.722006179550442 -0.441928293160820
-0.941317042482368 0.410246838640623 -0.185425370949179
7.276000863449051E-003 0.119626853268618 2.916375787093658E-003
0.279866806268381 0.690997898104444 2.03363226012817
-2.431705365888053E-002 -1.43241450533516 0.751083432133723
-1.07045117263684 1.37721397776429 0.354254088679153
-1.710050936562913E-002 0.134315277634713 -0.618614290426301
6.898688760761543E-002 -9.473335833930314E-002 0.325425627239897
-0.735869441017366 0.313580071295988 0.821614767245388
-0.842585411919266 1.07943435186300 0.514256695614989
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-2.89595195264038 5.90358647541671 -22.4755947719704
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-7.02905321337006 3.14678292479567 9.31493176782587
**************************************************
Configuration num. 362
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.190190605631448
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.77576192712064 0.247163316767191 -1.369236850281685E-002
-2.283079470420067E-012 9.64257783295422 0.143752612004450
-8.800027328777773E-014 2.155489373718987E-013 13.9776872231999
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.31206218767020 1.87235804591654 0.153616807468067
3.54097006402467 1.16954041207574 5.57243494168483
1.60518731024997 4.51092801478553 1.64763062681265
3.75072099263755 3.45175714020527 3.55031275466056
0.715945955201563 1.54767726951774 6.75896371156991
3.84749420279491 1.00794307144127 12.4166549183885
1.67970115302246 3.75824427736192 8.44802084306908
3.77445530875410 3.76665628261818 10.6988726464842
1.75140798245989 7.11224780663190 13.9689897077541
3.95389141679907 6.11638286965316 5.18924764467523
1.11865702849738 9.20702386086414 2.21358295392150
3.52191303226760 8.61029676779922 3.91576322247636
1.51143187572936 6.04172465243037 6.76299690754798
3.72396050811381 6.85656754340708 11.5708740862703
0.929927342235203 8.55570357162540 8.18687248903814
3.75599732254748 9.28420530945250 9.63434181596619
6.17695034792543 1.37154391053677 5.302047228951016E-002
8.20951369644982 1.88715868400422 4.81168205297999
5.77146231447741 4.14864901181351 1.37869698264198
8.63187445896200 4.05713223733021 2.39878088531745
6.18823754979580 2.15461375530567 6.87839800654318
8.71321493922338 1.40272485380954 12.2979254538822
6.25793157723853 4.76451902546775 8.90188483867218
7.90006931464023 4.10384578323520 10.9319644539721
5.81954304434293 6.67642684173688 13.8209695325944
8.91918943773037 5.78954106025434 4.94486740742339
6.00769753091414 8.89033539654585 2.10460754466553
8.44459148200781 8.69392679023075 3.79284966222568
6.40045749261354 6.64429286568150 6.56598600764217
8.78415844378261 6.47010817770963 12.3894087150223
6.74659893791416 8.87534214946790 8.42740237808695
8.68834294320115 8.88274854002283 10.5739842212865
1.42861093317586 1.20581505755438 1.72343363929462
3.52801135910626 1.95775643207725 4.17040384023330
1.62557756675950 3.44209998569365 0.387894325231793
3.94582508324666 4.53511192158441 4.77078467978663
5.06781510713979 3.43749373088548 2.71233537117403
2.33380113652608 3.85486180727789 2.87198290737152
2.04990186950932 1.13865853283146 6.11088019160501
9.50619292029178 2.42267338133405 5.52172975235064
9.72753779954327 0.470455897470313 7.45526084131496
4.25496788975999 2.69818066510403 12.0766784925095
0.761116218713841 2.57141559790736 8.02567928349040
3.57002197688037 5.20540806197939 11.4716409207599
4.99298374534650 3.45129040572639 9.74076999566177
2.26518731240652 3.50767798043993 10.0376785594501
2.41546530038212 1.35076406767569 13.1800759492946
9.68056749920148 1.92981453462627 13.4821277838839
2.25289439518199 5.91225048786436 1.00265359368658
3.38879994233629 6.95526253426002 3.93511588288941
1.74964563479893 8.42456887220386 0.916681196267990
3.95710313012337 9.27188787659733 5.32809770000282
4.38682105958257 9.03844130345587 2.54976047334127
1.85152734919585 8.99702969469210 3.63267801692472
3.02892688181658 6.45414365123120 6.47427878288184
0.680636822375564 5.27307878359807 5.56135693913536
3.01459628424857 3.76347397479712 7.56162133018887
3.49430722159230 7.60831398758895 10.2780521635750
0.868238076842306 7.61297146515700 6.92530459857732
3.85412389914839 0.190804935122186 11.0573035160088
5.15887523978311 8.88823203035633 8.82310710899723
2.43355339393987 9.01185603390920 8.47801645370868
2.64108202031072 7.45786903688808 12.7068233711617
0.248614131894851 6.73623702014081 13.2659449972699
6.66369810301926 0.716285392390806 1.40481424853213
8.07909488378472 2.44390791571113 3.15768847607052
5.85477152645664 3.01283610707554 0.307113801990641
8.48120145027922 4.49166361684294 4.03817563797453
5.824075846124812E-002 4.96729888332152 2.06171721299015
7.32062684017858 4.82388862487647 1.58778757673824
6.82410847280630 2.43907724684362 5.37092792158974
4.59585822223531 1.83103065389463 6.64828608879594
7.08195954726290 0.807008947944712 7.45273444305152
8.51597286693265 2.58244624723501 11.1813987287866
6.46776878783006 3.45074329995365 7.77367043001230
8.91844140617910 4.98181552490797 11.9456000191518
1.06452787952932 5.20472346582357 8.08793704871849
7.94807411776573 4.70692879099209 9.39108809667958
7.31627193703272 1.07333742565200 13.0002445481836
4.92067697213845 0.670732286154906 13.4064211982580
5.12323740097505 5.47045424283748 0.670615179418910
9.10425369630043 7.22019191850285 4.25796115729487
6.07020202440248 7.95309275572027 0.822605867108099
8.28801853590198 0.263754446183744 4.79500600035038
9.27950055840482 9.02405551171153 2.38872220782304
6.88498180717463 8.30589591773630 3.43392208326600
7.76335001751474 5.75656950826293 6.20586235809134
5.55573332300147 6.51607496408055 5.13408841417603
5.64468023083223 5.78051116070750 7.73401150117145
8.13879845885861 7.58539202494110 11.3897733296660
6.65366448660470 8.20725079586666 6.85153339970870
9.47266438392224 9.86415227918166 11.7238046251254
9.729006377310920E-002 8.01150884737750 9.46759792646101
7.40593851538152 9.66990083888213 9.90801430967529
7.42335552301398 6.17806559526948 13.4460056123175
5.27365259778095 7.05122853128577 12.3463268816074
7.63774691906400 7.66419441228061 8.75610514753172
8.48837766900250 0.570467859089212 7.64746078433276
9.22329260047024 3.12979098651375 1.40024809860195
7.84360201392094 1.77677682382996 2.47289531199491
3.83309018854236 1.06238776033625 9.14907908938408
3.67251697069539 3.14660702373323 7.40124886857783
4.89393426275564 3.11088573665795 12.7765295555378
7.64806623120081 5.65109876551989 0.341954959679447
6.33009447796044 3.95543267234960 11.6233760349647
5.81095783746223 5.55309238517947 10.0923408925849
==================================================
Total energy (eV)
--------------------------------------------------
-771.506090424835
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.472454176748812 0.864113720280874 3.64605426758624
1.75509788068842 -0.273762954622477 0.256195368031632
-2.20465874437579 1.88424151328250 -2.71364942018084
-2.41563775472831 0.723444548517287 3.74320604590708
-3.31159159719404 1.70708801786008 0.637947741429009
-5.49010576370966 1.86162797382094 -3.96473051063911
3.36334199401799 0.829983790794024 2.41502834870879
-0.666769794523173 0.889023096215150 -0.916700932085714
-1.58015044740996 -1.53480896110628 0.202710924916000
1.65747323389562 -1.37383088884358 -0.685728028633553
8.919132112932203E-002 1.56654424323416 -0.698358445147527
-2.31519251519448 -1.00414612976596 -1.54278617575031
-2.67964210086786 1.40573564249618 -0.293902619946816
0.892117380478045 -1.89752317945896 3.14151627575188
0.293829049274760 0.200506767483857 1.48676167580360
0.299515822950637 -1.22789799921469 -2.57960190419680
0.969236270054644 1.75472380704556 -9.365278562374860E-002
-1.28936792129396 0.227505566076705 -1.34602304065230
0.880865893211212 2.08795379718144 2.33237241583936
1.31060743369160 1.47034209378776 0.718751548100274
1.58030248996249 0.173553993363263 1.30984038668930
0.658727945117213 2.67429849641301 -0.856914498047579
-1.31774877473256 -1.79384770258667 -0.360688412522541
-0.777360514262113 -1.16105923954443 1.13700709507048
0.112601043074726 1.32570685574202 -1.46267267077963
-0.654549164033688 -1.31627431399980 2.67661367122417
-0.558799791044351 2.916208004505549E-002 2.53575768006225
0.409360285185153 -1.95788243182038 0.801960101970884
0.941803526290749 -1.01251073169255 -0.631281816551989
-0.348733114139061 2.20544944132251 0.380797371772590
-1.05332600366491 3.175086053190718E-002 0.516448387903657
0.760264201511063 0.195555277560088 -1.80469094313842
-1.06161130594495 -1.37021778765657 -1.33366146868087
0.369925497538234 0.724456037036187 -0.606131045891451
0.201936062432099 0.909320475843198 0.453891577325952
-0.371168960417409 -0.622605285209452 -0.249329278999935
2.52775991719271 1.16541920724036 -3.33834942020655
1.34539722742970 -0.351983337323070 0.607195174681512
0.926351502201241 -0.399141285437819 -0.160709873360888
2.09266681597930 -0.234493371530644 1.93811106313220
-1.10546880448596 0.507639930527328 3.340263290055395E-002
-3.292375659693936E-002 0.392509207640862 0.410597591888405
-1.72004870896047 -2.01801630562514 -1.01159214865563
0.307590119976268 0.272405597480090 0.264696635465150
0.457079411169888 1.05737608298673 -0.608003201877510
-0.277111752852716 -8.441227716546745E-003 -0.231935309677362
3.02832182274652 -2.13217497055057 -2.47367984184205
-1.87861953574038 -0.456460248449225 -0.503623042223729
-0.219802008418393 -0.560169484441012 -0.133836683862370
-0.161937681888396 1.70230032922710 -0.688301180273758
-0.863528526369551 0.642449820774549 0.702370616043370
0.134864578783555 8.840929462757888E-002 -0.305801738209199
1.42594256566968 5.517483684473553E-002 0.588730585180824
2.00710066535426 -0.333389021128160 0.319600482572564
1.09334437500740 -0.710220147567199 -0.162524276600575
1.912766758903906E-002 0.227998042771834 -3.214737350181743E-002
-2.04311365308853 2.67155058815717 -0.504591268216082
-0.104966650747839 1.98559096497660 -2.81216507335188
-6.447269613580067E-002 -2.44010660352152 -0.976928776811235
-0.251401959895189 0.641989249303359 3.27349189384806
0.113107472480472 -0.265110471078722 0.404674929747690
-0.106175496082776 0.353496496974090 0.847868824125123
1.48559890693787 -0.571254195806316 -0.729909870193535
0.703444504419841 0.292655837439635 0.951341920447397
-0.596820214105610 -1.44761948634615 2.78673199503135
-0.231775399172694 -1.22472590675367 0.235723334429759
0.213861990490143 -3.14988636691430 -2.32443464760096
0.209072704876920 0.811735444862282 -0.758497750705937
0.986521737636184 -0.455731660767425 -0.168121324827287
-0.916363602893439 -1.70974569979457 0.913157781502797
-0.732583778859592 -0.324845703367385 0.573503464316557
-0.380618895796004 -0.628763913285868 -0.465934893267723
0.930211697642418 0.363299051184404 0.195739484042954
-0.298274035149034 0.498114257790667 -0.185888476922078
-0.101276578803932 -0.538388644961631 -0.196432263184301
0.168213335138643 -1.55502562407834 -1.59819745667540
0.183371798910748 0.462209574618980 0.877826540011762
-1.04642058655420 -0.816303357832057 1.30664505818557
0.337705205796907 -6.855918123828036E-002 -0.834136946814175
1.89389521275780 -1.84355263889226 3.31922699281213
-0.609284382130512 -0.372441597605181 8.496941469433804E-003
-0.960906417511104 2.74608933200140 -0.709637316933140
-9.834405503562707E-002 -0.932373972142198 -0.820659559042858
0.785981123057915 -1.17670310650847 -1.79540703724586
0.521536701484442 0.994146083850029 0.672427046094888
-0.966694338054444 1.42477306067735 -2.51901642319344
1.62801437350772 0.839711950262816 -1.34822865953488
-1.13143646302941 0.152237764142039 1.51832322888471
0.473413473727754 0.741360739424537 -8.194176720115956E-002
0.606991363666242 -1.18105935706046 0.924743088646983
-0.258036040291422 -0.374774610372093 -0.578536903112533
-0.283815756020277 -2.35705875023193 -1.62029476194864
-1.27609799504746 1.18245319744013 1.90813157731959
1.52174473676974 -0.542059998509432 0.379235716032997
-0.311590785664937 0.199982435393192 1.60822267074473
-1.33220374454212 -0.208150423530445 0.580443769189464
-0.345296034095661 0.338037064496710 0.209922705985387
0.140486712417837 0.879067361372428 -0.941028896205812
-0.564262958269211 -7.034462601443391E-002 3.301683289638974E-002
7.446383825135809E-002 -0.299007816685018 5.829945012554517E-002
-0.455913899385173 0.683172774744922 -0.619328817739791
2.37585683959427 -2.33608202523785 -0.212657695304199
-1.03262827295819 -0.224440628153612 -1.10563978554707
0.283834436619785 -0.225344335999575 -0.161603556058559
2.59094942016800 0.586164787363609 -0.800167291699322
0.283415648616102 0.397709278989035 -0.203415555687799
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-22.9744699366234 -11.4163155740807 -21.2698932926320
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.50851917410597 2.71010117309984 1.12902834050190
**************************************************
Configuration num. 363
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.187295687002220
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.76247268903417 0.253117735039390 1.753156589997611E-002
-2.281748503559021E-012 9.63903611813208 0.168941603642009
-8.799214684379995E-014 2.147622274956277E-013 13.9646483361523
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.35184003911789 1.85562302341254 0.120957047491775
3.64545443006199 1.15974348477489 5.51789042174347
1.53969914321885 4.55001152569356 1.53148847949294
3.66881064961039 3.49346889181130 3.60883424162690
0.703271240251140 1.64572594916570 6.75658997182400
3.76154469101108 1.01658797412841 12.3588852678127
1.76822901372358 3.80559791781327 8.41356278625193
3.72288036389078 3.78229122311121 10.5392726464398
1.60621834898694 7.06931668824692 13.8941571366196
3.93585824988042 6.06948025865604 5.19953882901396
1.11587219825367 9.27718147456670 2.16687234845948
3.49242141421424 8.57970687810099 3.90986383719940
1.43040288206909 6.14190678728286 6.68928791674138
3.75800934721622 6.82713703028485 11.6171269852657
0.910291998060096 8.61131529928269 8.32841707383594
3.73740121467262 9.28171674906862 9.57439539927810
6.18507624025551 1.31883305027364 5.553851768490702E-002
8.20019253627830 1.81124527646717 4.86155419722211
5.85236237274340 4.18990249647612 1.35251826211217
8.67468413867047 4.08464646467981 2.48332950698959
6.16700418469874 2.12977443287838 6.96608854847809
8.70977303833845 1.49132074744976 12.2544301907442
6.16013356296892 4.63035955519551 8.97245825336992
7.92451015703887 4.08631859977359 10.9348089606132
5.75765539007051 6.74928675295291 13.8507799976812
8.90090261537400 5.81834983004123 5.03875077461865
5.96571102697686 8.87986614605422 2.21175694757498
8.44099600124962 8.62383895529196 3.89676481169950
6.45787630719751 6.61618153134410 6.63416598010835
8.66764785813194 6.47445466799294 12.3719575738804
6.71072764172447 8.85243642650106 8.55735890023987
8.76785650369639 8.87637076096674 10.4908015613495
1.27397731247882 1.10272563005316 1.54418592505289
3.73021737582343 1.93939953597623 4.08433818303114
1.62908439418080 3.43495767830195 0.375685459200855
3.89146778176746 4.44555780163086 4.83172614585918
5.07308202393196 3.58961426154432 2.61375295202286
2.33567578416584 3.91794060139411 2.87653863171830
2.15353443717859 1.24231136154426 6.22764056757084
9.48084117894691 2.45668302502954 5.60550300253128
9.75566481276516 0.497930424314036 7.43330205224730
4.13199808051212 2.72914467831418 12.0438015545338
0.681743582110262 2.63503769087452 8.01639735881203
3.51378875319623 5.18982031976983 11.4771647453640
4.99636510899981 3.46073427193629 9.65991047287003
2.22437277228592 3.46128840778012 9.99393753980314
2.34138840711098 1.17569202991466 13.0753576369878
9.64229020771331 1.93626638672392 13.4966117102674
2.29154840015994 5.92170209282461 1.00350831416076
3.39405839076172 6.98540837825363 4.00899542441200
1.62565778831222 8.42300361194865 0.883086157571725
3.95296237397515 9.24657012193330 5.36321856584181
4.42428239181529 9.00802912883900 2.63252803859763
1.98736244972883 8.99384733121091 3.59569305424327
3.05978849725323 6.37961495783461 6.50664446451927
0.652108385089118 5.13490182591677 5.66320946283991
3.07697151341765 3.76087302014348 7.47201362117098
3.52254404208034 7.74468631134926 10.2465226760328
0.975960536580997 7.60602226766061 7.08468156185202
3.74304392432904 0.224844090860735 11.0928161794993
5.17282052942265 8.83286261772648 8.90716207552373
2.43922718348728 9.17946338152681 8.58792067137347
2.64336735937327 7.40209018463584 12.6472742660958
0.224470596565528 6.83395622842064 13.1845986433903
6.52535704441960 0.706621129774848 1.59967450654453
7.97504222349724 2.39050839717818 3.27280599055524
5.86312408866043 2.95848716627579 0.224303543833659
8.46661066467038 4.57383663638219 4.14528845228486
0.110536299341500 4.90161447058159 2.20234946118623
7.29182853500695 4.80696804742710 1.57209234350736
6.79218175752592 2.28000143166638 5.46812362876915
4.63698472400999 1.80747763811812 6.62391040627499
7.05816007398805 0.817527908150737 7.51295594724724
8.54824701331765 2.52222615425205 11.0649387241724
6.39723607628382 3.45936420555814 7.77230139565370
8.89681983362416 4.99792531346119 11.9017402411862
1.12717808779863 5.19297334646208 8.02432994078221
7.87896898653787 4.61698122612581 9.40449956993470
7.34993475570931 1.04414946793144 13.0151383792250
4.83434175804024 0.491822240162340 13.4592991243666
5.07620004662741 5.45919065065326 0.636169631625200
9.05005361247826 7.28579371419350 4.33751314268036
6.05132865021833 7.86016119450128 0.913036840287898
8.29116735055096 0.227807625771747 4.81607862371383
9.31652790456924 9.02428200965316 2.62894167361190
6.88217870755426 8.37732398113944 3.39490101034923
7.84355235946978 5.95743220871636 6.24635754069604
5.46702914237333 6.51750636491477 5.34237890594562
5.73990891806772 5.84717586547928 7.85905553546686
8.20705239388774 7.53842675064753 11.3094162514597
6.62215489626372 8.19491408338814 6.90108247379116
9.36244257675829 9.82015992947846 11.6664830941080
6.443617552991493E-002 7.94938062116690 9.47357202683627
7.52531226163685 9.72897275558661 9.86874526843467
7.40382788422092 6.15988729577352 13.5343541571120
5.21047306479716 7.14061674723671 12.3985946811847
7.49464543964945 7.59623870432642 8.90958832672867
8.32930281709667 0.657407079788434 7.65942094024290
9.07795800780474 3.11019610792483 1.33352402755507
7.91204183334005 1.66194303870410 2.39410562069441
3.61671403294922 1.13796741339828 9.25024998064299
3.83229561887828 3.14867455807911 7.59689543538148
4.67716039360299 3.27381065742429 12.6317604196287
7.62967215883888 5.89814206451550 0.483919514193879
6.53825790869106 4.37295642814679 11.4200040382004
5.93700546878734 5.51980679446335 10.1092849401736
==================================================
Total energy (eV)
--------------------------------------------------
-772.765878696020
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.09248269959065 0.753128611550280 9.635284330701273E-002
-1.03878338809654 0.322852968339191 1.01713374508346
2.02005869613929 0.438847937802097 1.86240726863020
2.55203280886280 -0.709420927954759 -1.25390274798584
-0.143921526884093 -0.716083234640057 0.718278995324432
0.163367127100147 1.42416673758891 1.69134944563948
0.303299365762713 -1.51378586868925 5.833309423846822E-002
-0.512185268312123 1.01514539791029 2.30550778903136
3.46818025714989 0.978795078253952 0.981235714005888
1.16017719314472 -1.69846993065393 0.588903942233484
-0.471502599444162 -4.28602192893053 2.60181063551198
0.580173817197218 0.288309948413356 0.598048735715939
1.34250098297312 -1.79691035371035 2.03803355203539
-0.575669769320059 1.52618990348516 -2.46769661629978
2.74013464582736 1.85518614448920 -2.29464320596762
0.959194828929981 0.894479476445266 1.29993155988978
-2.05723862004746 0.281461885870527 1.53972567265202
-1.29567368505753 1.15200396165102 -0.272620651906871
-2.52759856273179 -0.900724199610352 -0.482641870383454
-1.94922554754514 -0.550469887783631 0.664494289903000
1.84378040356777 -0.208126259482983 -0.220687930437739
1.25122746495241 -1.78643266850238 -0.376908028811027
0.415895722257373 0.929833001206753 -1.54739627783135
0.300149219066058 -0.786694799270571 -0.622978407494984
-0.452489246252010 -1.90626300520085 -1.61088845402710
1.10829808455286 -0.416380631257274 1.62570173637905
-0.476574802477184 -0.558337172211181 -0.477318009740612
-2.26014226953470 2.37745455433506 0.233304719618492
-1.63789421419448 1.08501344204901 1.05788385651412
1.33771234200180 1.58045643924851 1.23126375943240
0.695555654361361 -0.561591549158962 -1.59510245380431
-2.49774567339247 1.837836262565981E-002 1.17822470872151
0.316977711641029 2.70414186774451 0.362051271911752
-0.514067012189383 9.848441606025270E-002 0.179646575368500
0.131105843354221 -0.228255939213106 -0.543499883949428
0.166930196224391 1.93495980369310 1.28474378037283
-1.24164776511906 0.302202566996058 0.549905201654964
-1.11875484815500 0.412945329881315 -2.01159316719900
0.556365508263599 0.180199315801168 -1.10044669012789
0.198135163981308 -0.363545052998824 -0.205795543031426
-0.595891217029173 1.507640533085483E-002 0.720614561850576
-1.00839986948513 -0.175351057151772 -1.69175679065095
0.365632588970478 0.441840613768113 0.347440668643337
0.866891488904407 -0.511505257858311 -1.01401331569364
-0.221905595287302 0.635096969033947 -4.356923674546713E-002
0.175312312605042 0.304503306348763 -0.225227888823125
0.359025328103551 -0.173441436385116 -0.209812657730474
-0.615559033629247 0.208036850960065 -0.654681809827914
-1.82357465758816 5.437076346304453E-002 -1.23240444054060
-0.282878012335266 -0.468321599473205 -1.16291752998536
-0.554648318694676 -0.814977689982507 -0.249537677142034
-1.579840992844744E-002 -0.544473627851329 -1.21869276598165
-0.241855026102851 -4.172147251743660E-002 0.362243095824282
-2.19264062007687 1.28767256449655 -2.04376305528069
-1.28074352092293 -0.566272443017449 -0.166852489908947
-1.01406212461258 1.83459337945303 -1.67447250014958
0.544042912965442 -0.149021487672824 0.108812540676461
6.175751956099122E-002 -3.22492310933495 2.09094503630159
-1.14959117451929 0.158039060626291 -0.947742618528504
0.147391467304880 -1.40743514463399 -1.72877341425447
-0.962422541087171 0.942782542094499 0.359245748688668
-3.54509125905628 -1.10708628317605 -0.851156585597019
-0.908106474866267 -0.616859698579419 1.78738513773900
-2.93794291572164 -1.47768300610013 -0.428837966644130
0.150104324821444 1.07343720920664 -1.87241595595239
0.784502063566170 -1.80353285004941 -3.71079171902034
0.427539901333256 -0.879895263490500 -0.268647694277741
-0.489225340633506 -0.811571946529079 -2.65408636883251
0.509830352822206 0.971357868873297 -1.12605299814444
2.96768031709784 -0.538565110958458 2.34235820222321
0.408629744335208 0.424698949234042 -0.382658809407319
-0.704968395275880 -0.705520137448098 0.301055597382152
1.99696364350487 -0.503876240465146 0.705362770624210
-0.998691013351629 2.52734222376030 -0.328421654374386
0.121196742749341 -0.434487433769863 -0.297786900183106
1.04466836971563 -1.03093609273028 -0.398189050342037
-7.689329606275830E-002 1.67420545242205 0.970930747727821
-0.487160245310795 -0.828446825822679 0.459204950515978
0.378117258128470 -0.130883302534259 -0.776883703101366
1.48399517719371 1.44284084406325 0.959213233075526
0.130034604524339 0.108648141384703 -0.681345856131827
1.04310703534604 -2.68660939443472 1.26960518280003
0.408934239159383 2.18229416299402 1.75764010789625
0.929842511901381 -1.87170327012979 -0.982796355097629
2.06814208761845 1.91073719969715 -2.03791488926532
0.933270278578377 -0.466203692557094 0.548764553992653
1.84019551793233 -0.891486269410300 -0.525375538211689
0.130362780419688 -0.393524491561950 -0.390050749576431
0.285430570978431 -0.849987540841949 0.595290274689925
-0.441189164905716 -9.963877957841638E-002 0.285318462435212
0.386275308093443 0.576696117791565 0.690030579316074
0.607105088381473 0.410010624504255 0.772718758791195
0.242981192859582 4.008749922816381E-002 1.04044683272657
0.565646709281998 -0.935350030929289 4.083857831703875E-004
-0.669745250048357 1.89428665438697 -1.48708376705948
-0.136963214052540 -0.460215491999361 0.198240315924567
-0.192067571077409 0.283916429221370 0.218905144004463
-1.40758698319329 0.963962083246726 -0.877252477697338
-0.394264140927615 0.540587667631757 1.10448784786484
-0.121794695424264 2.00972989822740 3.27493052446475
0.729490684331750 0.290788776342583 -0.836147446203528
-0.462410459420233 -6.868997412177258E-003 -8.869275534577553E-002
0.436137149533581 0.121410377376363 0.790236340148014
0.890437846923434 -1.15840271027619 1.28855036600736
0.438781698706746 -0.799595069837921 0.695275464485397
-0.678083758581185 0.662918389033959 0.502889911837338
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
9.08188113715130 11.0680562746276 0.382782603325067
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.53429337989869 -2.75788358305843 -5.45272534215368
**************************************************
Configuration num. 364
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.187295687002220
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.75520141407313 0.280328090872244 8.720556454610058E-002
-2.347672522957906E-012 9.64581235368130 0.235009727603562
-8.439299339126807E-014 2.111616391697828E-013 13.9383990454648
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.25342587847493 1.88158014866461 13.9003087289235
3.50457548476409 1.17993865792012 5.47678773244241
1.56785250808842 4.52587220649513 1.53658481985046
3.83225879258017 3.58098708268914 3.59084524135238
0.690732067153888 1.72555196735842 6.81704481753120
3.66856800081497 0.970960757000667 12.2367467581231
1.95639528846989 3.81497687153593 8.47123823698145
3.62236502966559 3.88775548889268 10.7110379969393
1.58678029957042 7.02894603304595 13.8599277567002
3.89784764690998 6.08801948961576 5.22588806729390
1.09206745057722 9.23421407361514 2.31649656457284
3.45258467434137 8.48517370941990 3.94274276797163
1.37903605089114 6.12320842347674 6.80925928762529
3.70848975727996 6.93308587049985 11.5571356199645
0.829623601239143 8.66860297593722 8.37858774165755
3.70670439015627 9.32004084979174 9.58598463032609
6.11022752953111 1.47407247918011 13.9225386330380
8.21805165693070 1.69979024593606 4.93217108882315
5.80956401746737 4.11024143121221 1.29784535536626
8.62555066020306 4.18140153569254 2.64291908196058
6.24665984392561 2.03522727038722 6.90011035610667
8.71025596137162 1.41620048940941 12.2288856691416
6.09356367546351 4.61359079832785 8.91180918612749
7.91980792541805 4.08776325360029 10.9254659923547
5.84214937499767 6.71415771149789 13.8411273474340
8.96648973521515 5.94518362174614 5.15314320599816
5.98231921725593 8.87581546638790 2.22772215283717
8.39552661059572 8.66951006932082 3.93861503049368
6.41699844858414 6.69750958106272 6.85650827055322
8.67880973072951 6.48619660108941 12.5401826163748
6.71032814906407 8.83764616230540 8.56261418389065
8.63033732147316 8.80130068314883 10.6601700157959
1.37108011359626 1.08765130751993 1.45613620031809
3.83527640645968 2.09286541832319 4.20547276247373
1.66395883893663 3.45521432927239 0.217036189993921
3.89369331327837 4.57504273348262 4.81885815633385
5.03958920878708 3.71362469336404 2.54601315914193
2.47480005924470 3.94127987672075 2.73133695942981
2.03855896341577 1.41001292334587 5.97788962698474
9.41548761475285 2.51020789814873 5.65244697079231
9.73606102244985 0.625656790304597 7.56339579391825
3.85064653034402 2.75169508866955 12.0394555123400
0.746854047786554 2.80257894399324 8.06253370004725
3.62486077353357 5.30605630330000 11.3964864241205
4.91157112274993 3.53671537737386 9.68890137259593
2.27008423710709 3.41920686823523 10.0383382076086
2.23254080791179 1.05218467241286 12.9129519470232
9.57247601013640 2.13640605576158 13.3238173291250
2.15603348457581 5.83445173165636 0.761975998663565
3.33948142691142 6.88317451505148 3.94408270594643
1.44647815263447 8.29421988615583 0.952146077692263
3.87476581260606 9.23604201863845 5.37017118183586
4.44785271181407 9.11005931485517 2.80789743867030
2.00891967607908 9.15388973028052 3.56808199869000
2.92735306080766 6.27939205305307 6.48688738337705
0.724848797321861 5.38397394516791 5.52714345445157
3.15875296492728 3.69399767639480 7.28631835918550
3.55745613870714 7.65524172203380 10.0931492236780
1.03539629708291 7.70067024677856 7.13646825154579
3.72706426748854 0.285560255051579 10.8640653735443
5.10219832190783 8.78850205925817 8.96482898872476
2.17088575959395 9.45488141812227 8.82766137303071
2.53450417943053 7.34524413389858 12.5922413225634
0.115306040940994 6.62723424562996 13.3217269557147
6.47742847901549 0.714815691828520 1.43896829979522
7.82159479992394 2.37788645815951 3.42546290681445
5.75346719342628 2.96729722832416 0.151235445671904
8.22641709476616 4.79538816787435 4.23225045778148
3.702694982896404E-002 4.90737843468632 2.06193014895774
7.33044626273823 4.67683513178592 1.67468483233785
6.84952243547556 2.14322260838008 5.38464749843551
4.55664708325516 1.66888944230198 6.68076966473219
7.20427642397538 0.853840913525733 7.50350459270981
8.38069236008680 2.53494390998823 10.9240422526202
6.40443215832524 3.29283644541348 7.83803337656128
8.97142925553811 5.05569666990762 11.9029808164881
1.28900563324798 5.25044369763254 8.17068222487901
7.81217845044949 4.57695043940881 9.44462969987636
7.27241808535441 1.08245230129974 12.8918289061372
4.79072097540435 0.633062875234478 13.3184240267227
5.15369724026169 5.37280124041705 0.450314539193332
9.14416979042391 7.32687625462480 4.46807443841091
6.04542225407581 7.76702358383634 1.09980293689697
8.50060277754538 9.78455302950335 5.14520056248874
9.34066131620509 9.23842450269687 2.78802904559859
6.94563399483551 8.42712754017683 3.51770207970317
7.79386549093322 5.95847941008959 6.31962895519431
5.36076401628389 6.49293168182654 5.53730962720689
5.63452171539437 5.71347423809161 7.89705674336404
7.95096746762895 7.52596891271012 11.4532300687865
6.55271328427233 8.27057682960188 6.99194743056382
9.43745638915301 9.78017729471167 11.7852561503608
4.597040369105358E-002 7.97338204733808 9.64145531247856
7.53157996013967 9.66580561546085 9.93492773249811
7.41063444906965 6.40430732855006 13.7711067495963
5.00966648810554 7.21562942236472 12.5823607420492
7.53421541747119 7.72743130056136 9.11287592210414
8.45843534238546 0.812368732351885 7.83950320481740
9.34720583332825 3.15461949324236 1.83525292740837
7.53172100761482 1.72195322973819 2.68078827108470
4.16073461218601 1.11557281103876 8.95123851334199
3.73239695190225 2.83370897442465 7.15020952692549
4.57106454664499 3.01968428053077 12.7504225391469
7.52953581415006 5.73419068931200 0.603432610092622
6.68661644044215 4.34671926111821 11.6476837977497
5.92807228218773 5.54087988157833 10.1922648484715
==================================================
Total energy (eV)
--------------------------------------------------
-771.034673104787
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.57235444378043 -0.313283519574029 2.66029896244570
3.03335881302850 -1.33884578854207 0.954996845188052
-0.304178311029587 -0.537342291841046 -1.47542339656444
-1.90252230924863 -0.311088636763439 0.553924572160839
-0.671162056710445 1.24182223870557 -0.250826491658290
-0.952490019211947 1.12675926406830 -0.306402963311595
1.11354670039321 -1.03938121059705 -2.55793794035497
4.35630176551796 -0.990974103983413 -1.42729232658615
2.490561707003262E-002 2.29051461029579 -0.109584340659513
-0.418374360701772 -0.338698285957183 2.01628186156576
0.626013676288725 0.608011253620570 -4.84807034299642
0.172980993389632 2.24454049045531 0.579363184858026
1.43006358139442 0.564647179992466 1.27430026691667
0.169106667944541 0.342717633309593 -1.57301168444957
1.08100266806144 0.806496260287978 1.25597219512899
0.433317769387599 1.35530747415272 -1.88304204263711
0.308988583880092 -6.06922694350388 -0.415853805226615
2.56511402670464 0.649436538273718 -1.69626664782495
1.16562789608165 3.19436164693700 -1.84961534103273
-0.615285880603747 -0.947492439075421 1.95648407527068
-1.85502031845471 0.506658648522332 0.713194138053141
-1.09392613690013 1.39988088124285 -4.28406567524277
0.880522205742680 -2.29717187561503 3.95765039156719
0.803005168744317 0.314524296567032 1.39842388261182
-3.76658388920424 1.46589582570839 -0.503777622958949
-3.27915608148623 -2.64910196033405 1.08063964253014
-1.23040028407245 0.792957812732157 1.88188309620892
3.81552063732322 -4.784191644154248E-002 2.89668168744737
-1.28607581417888 -2.60290679357923 -2.46864793960995
-2.13683778815003 -3.137228669225109E-002 -2.74244811795503
-1.50124781279283 1.61916935871578 1.32319671391917
-0.123348301253416 0.401177761291150 1.54918929229349
-0.809153199251756 0.783764267516331 -0.983268066667485
-0.152782471524201 0.262088386582809 -1.46702767475500
-0.359035753321922 -0.383086987952342 0.979350310428832
0.266988038175252 -2.01014481314166 -0.863717373299259
-0.493390835725491 -0.907644438514525 1.69946514272944
0.126328125249803 -8.754284763835385E-002 8.658834911071459E-002
-1.72554419189094 -0.205927082515385 0.867386225123352
1.00012715080150 -0.526208486273120 1.36755851808515
-1.10949897846158 0.181009696952525 0.436166209924607
1.76381145017103 0.248560525355213 1.24393171463735
-0.427234135899446 -1.93833893333359 -1.48119957895782
-0.352826813501368 0.489148337805976 0.627810250021378
-1.66995279332187 0.954947436483905 1.30667884795339
-1.24893519317232 0.362173225167977 -0.534735691661084
-0.683179191775886 -4.332413112337283E-002 0.206676399030935
-0.246602751144286 0.492012723142093 0.923003439331404
0.874704879000442 -1.63356508002220 1.67736764880356
-0.317525830537984 1.06796274466074 -1.11625897275309
-0.136064531089067 9.431645862574517E-002 0.823554597424723
-0.795665831905318 0.152453251853905 -0.618035459564127
1.45756353016908 -0.783553833671569 -0.813386293677847
1.00788299580286 -0.924506795853906 1.68629100135432
0.981110168312393 0.492743410940769 -0.493888168605659
-0.183004677724366 -0.591631320749800 0.656340467822757
-0.941344554010161 -0.666388983064211 1.89344738610691
-1.07999138321791 -1.36507495684698 2.69596806080707
-1.15193761153145 -1.21312223687392 -0.724698692065426
-0.191792879700092 -0.224085331851801 2.24376297800051
3.59847973169188 -6.169011813681863E-002 -1.30346177672029
0.152551150498857 -0.747662307158351 9.951200843065332E-002
-1.09253065609701 0.470041759884324 0.606517885221619
1.20288392439779 1.06714142432670 1.07855879715067
-8.032174069028321E-002 0.458238327833411 -0.382753602919124
0.778800727412381 -0.919683587881678 -3.17144702954257
-0.216993740372753 1.87322771968320 -4.418366213016385E-002
1.49059960172170 -0.992190404586724 -2.73419934323391
2.38656698655478 1.84443905972259 -0.447112940638263
-0.895514184082968 -0.644323473865337 -0.528984815520358
-5.18716909600785 1.28082722630886 3.16628731754674
1.51603709311755 -0.281923674125148 -0.627793474608862
1.28610308609174 -1.73474705158425 1.29571611020825
0.980252890087645 -1.71257201575881 2.51149495676995
-1.251906660510108E-002 0.400625917362522 -0.746922957998693
-0.415737989452116 -0.861310134418115 -0.541002749903909
-0.456764338215748 0.878365518248557 0.798964734682494
-0.661859806857042 0.364006500156563 -1.91553926638561
-0.241966834184231 0.133531510050917 0.389713245996033
1.40658158742872 0.851665004716933 1.10174296489576
0.125391661543970 -1.22082527162634 0.899769372828871
-0.486171524537977 2.88084148925648 -1.62138549860348
-0.636334184897132 0.567823321373184 0.198821539260569
9.546480263239779E-002 -1.06122957650740 -0.628593019576389
-1.08167849359777 0.336648409928798 -1.06698656541671
-3.92047264568001 -3.265271986916544E-002 -2.49060190531875
0.964936579589643 0.817221580328654 0.585200059074363
2.53016920631232 1.38259213971235 0.502651818248006
0.193699247150609 2.58748068270617 -2.07272887157816
1.16622193392790 -0.932101973697635 1.98455118767628
0.521075719549181 0.219279225302170 -0.113949742335387
-0.845375170959592 -0.386831173025925 0.171993750490983
1.35375650932547 -0.104376660745002 -1.60868315045500
-1.05794864041278 0.794415907343286 -0.325832217357970
3.12697008043862 -1.13553547736932 -1.83922409458219
0.892151746782308 0.247904900928667 -0.438693318352569
-0.300964117400858 -1.07524651075505 -0.890256943047491
-1.12703778715031 0.326998972955739 -1.24540602266600
-0.612039495806134 -0.722524717563094 0.369138609208015
0.680524462411204 1.11592493153658 1.22303780179225
-0.931115062763903 -0.400316818902100 -0.242736850088054
-0.601653631158264 1.24380779690407 0.813374235849173
-1.42202497041637 0.218933494697114 -1.43942202550397
0.818450414533310 -0.536812349517147 0.580886178552642
-0.561665986700374 -0.380432012942185 0.678591070033821
-0.277189092194222 7.035896325966287E-002 -0.599104025509942
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
32.2989770606097 31.0750737547241 -2.42006777441616
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.85689729771343 -8.13069638094393 -9.88307609887067
**************************************************
Configuration num. 365
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.187295687002220
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.75841775932786 0.316619196867788 0.124198201905535
-2.335544433302235E-012 9.65968640856591 0.264091669787984
-8.522684939412812E-014 2.109550458609359E-013 13.9228635066649
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.26222877087817 1.86353354916249 13.8965150540149
3.50889495157000 1.21361920646820 5.47308761918286
1.53129721613530 4.55391053789045 1.39552466645341
3.78338310715215 3.65808264967507 3.61426792513539
0.606673254042686 1.70038692325889 6.75240217125428
3.55680763226174 1.03248491776875 12.2781342828207
1.86022321029479 3.79215608203354 8.42234304953691
3.71653049917282 3.78186868181158 10.7359564715894
1.55592036902037 7.06303871000213 13.8649141854828
3.85084022298238 6.16188333198761 5.25164845549668
1.22304430615213 9.26238887063684 2.20064605391991
3.51105670295455 8.59409729587505 3.96565435075632
1.45530028638615 6.14969418685995 6.90705026538245
3.65233467611244 6.95121250600923 11.5569020674307
0.829664220073346 8.63073616138943 8.37598030906548
3.73453056604196 9.31560374780600 9.46490727625886
6.15415918951073 1.41117306917617 13.9164841109558
8.17353608780461 1.73767522564254 4.86917677975765
5.83452400531901 4.14829283369676 1.29477133324017
8.66390504654170 4.16492251493577 2.77549847623862
6.11112016740396 2.04862346496268 6.94568780402787
8.70253239697795 1.54006227005788 12.1167257118198
6.15258261680552 4.66030784595636 8.99917384507313
7.95739500537433 4.19033621494669 10.9422558010591
5.74529983697752 6.80800147023469 13.8917208422901
8.80092704659488 5.95184333268658 5.22099571270184
5.98619408222515 8.93545015811196 2.29354769227845
8.44968625695311 8.75516501302449 4.08502313632139
6.36700375952947 6.69225104450888 6.79826321752393
8.62045474550922 6.48121033308283 12.4767318129893
6.70547894880992 8.81311432786455 8.65566322660890
8.59626243658741 8.88690443919613 10.7574588873325
1.38733330678779 1.09990976497583 1.44856422549519
3.90032329071683 2.17494126601218 4.20749744478542
1.67988501529049 3.41105274844280 0.232706265317012
4.00431494793101 4.62200558344467 4.85613865948052
5.16948335197052 3.54605516971765 2.62181473713443
2.50286941239865 4.00108866704340 2.68468636740011
1.98461546211409 1.34214044159297 5.89270238799144
9.48328626174689 2.44082674747071 5.61968116279964
5.132880796004743E-002 0.348760830623951 7.45755338152640
3.64994405324148 2.83967421867637 12.1444325085512
0.712224329375998 2.81244881232270 7.83874374798707
3.53036709786480 5.28349956914792 11.4011366702100
4.89082516035235 3.68634984274031 9.76155622509132
2.25423408834266 3.44706167770360 10.0088382092439
2.14541563175155 0.998076131491058 12.8055963488982
9.47077096993648 2.21474058733901 13.4030237001291
2.31089302849255 5.89303027758367 0.794314232577785
3.40190077706710 6.94425566402378 3.88923253553544
1.66290216564798 8.20708816077906 1.01138324642772
3.79437814878104 9.29655275126477 5.44649965828576
4.45153985243708 9.13470481919662 2.83325304707772
2.02156520031228 9.11307248103351 3.58213855978502
2.97687599301457 6.33863878231926 6.62092287457160
0.685177907368020 5.50379484520948 5.59429158722953
3.05418968115827 3.66011562153707 7.36395823867605
3.56598889287257 7.58046932268276 10.0929245012834
0.945842145411736 7.62103485104972 7.05330908419793
3.66120767183773 0.213870322783965 10.8883599145739
5.14282014528601 8.80461586506135 8.99270627740340
2.24135801003175 9.36099798283505 8.77766885318576
2.43539403590990 7.40495705707209 12.5357988808995
0.133420331977724 6.46808420943992 13.3415850856642
6.47253030869901 0.647504057893241 1.35502802746943
7.83101750410136 2.44918451842463 3.34072791577979
5.72065302039471 2.98242666365047 14.0673960217599
8.25451314677410 4.72192409818954 4.24336897318247
3.840575735381916E-002 5.09186814312077 2.03164569665633
7.40309325835657 4.44233921702884 1.71827858298930
6.70075232246882 2.01181836398793 5.40570815628398
4.59315837057101 1.70865959297477 6.63774518125051
7.16303549356106 0.877124792410329 7.47981122859135
8.40320909063085 2.56172230746773 11.0068703414897
6.35680452796913 3.44625986535880 7.76519579561280
8.97944080275781 5.13941649517211 11.6980383746423
1.24234029441243 5.29598514358621 8.33068310803652
7.70934757450575 4.64317922763538 9.42163779182417
7.26144437525226 1.16173850577664 12.8430040127936
4.80449715319882 0.725337953827369 13.1902428600602
5.15249867111723 5.37292226345577 0.481627565407644
9.14992763146164 7.37582690298260 4.51320366407374
6.07715091949323 7.80716347962589 1.15055185368912
8.66449127657806 9.81009919640677 5.36444920859031
9.38501776446704 9.38021026908269 2.73872997142142
6.89641753225959 8.51322597952360 3.58004606153572
7.85561729611880 5.93495727610656 6.53499856958554
5.48138817052412 6.58735216449545 5.40163837582025
5.65936961414855 5.87585242327171 8.01760907943870
7.88165948058652 7.62122862127505 11.5731463568702
6.54908625383557 8.24655046011520 7.03621175503424
9.27696205184801 9.75717390933004 11.9148469742184
6.065536803034292E-002 7.92023806969633 9.57557616266180
7.55787747969622 9.79789121399481 9.96977552945534
7.49583324057629 6.30512648960635 13.8020930052991
5.08490354670350 7.25917533951916 12.4949648664218
7.60855919427546 7.71067553117258 9.12959918205469
8.30562324470991 0.807098885371240 7.65530165709398
9.63250924659880 3.25514160131893 2.16642659808027
7.37558742769467 1.78897635445728 2.61555066902463
3.94099193772329 1.03625886268748 8.86474191284531
3.58329325993734 2.96802271238845 6.99762734736963
4.40317237426534 3.04786261978617 12.8960196526258
7.78873880188542 5.58449930936239 0.537838192228661
6.65308823993926 4.35952600990143 11.5381336293896
5.85451947246487 5.56004033842732 10.1226098519786
==================================================
Total energy (eV)
--------------------------------------------------
-770.976995649671
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.47378181328353 -0.380398352962946 0.536485634458528
1.18051350363419 0.192430752785658 0.271057322646273
0.625473669086762 1.34257677869910 2.40794136917810
0.894475319800503 -0.640188252820211 -1.67575977318027
2.16550594992021 -1.17190083468147 -1.58236904352782
3.31380648305984 -1.13436364359093 -5.59418018813413
0.684808218613437 -0.191717730823126 0.820769448593323
-3.01551397157353 3.27176705322196 -0.126998684177263
1.28706816468752 -1.58507924965195 -1.58652028447446
2.53926644701827 -1.728562638830922E-002 1.09020048476454
-1.88874893781252 -1.79746248382530 0.553062686891608
-2.02480579170203 -0.374625005434881 1.84405685837030
-2.42645728390690 -2.54794314977884 0.307909308799855
0.331511595503715 -1.50327359433753 -1.34769077084977
1.85900378101215 0.956312791658021 -1.72660115952659
-1.46414824184399 -4.053706277274571E-002 3.45754602065208
-1.99987196069673 -0.428349900364285 -2.38651223083262
0.884655720912816 0.365363591356206 0.997488424359133
9.309213716471089E-002 -0.405580965677125 1.22075227448456
1.39799081558482 0.627543999949285 -1.56873943454175
2.32017800635179 2.27861355780699 0.808578341705539
-0.615944517450754 -1.59639310238905 2.90538274339106
-2.82822566930012 -0.164307818101765 -0.381849291861299
-1.17240607211463 -2.22876897491944 -1.72065272821385
0.247000461016148 -1.33757530347728 -1.35520049035883
2.57172279314845 -0.730750917229899 1.32140154579372
-0.948344605885381 -0.950533450997531 1.50991257003526
2.28341609906528 0.653906761331531 -1.11958588421919
-0.293875769873398 -2.07391611873064 -0.186394257846186
0.671232866191047 1.47293760040032 1.25057246535240
0.471782816199193 1.10141915716634 -0.428664383369730
0.575089845385346 -1.76980139605381 -2.08333562680774
0.182910251252635 1.83995641580746 -2.00952912012909
-1.09879321055618 -1.40355157333852 0.241808643674338
-0.239381467893220 -0.299165599570007 -0.158323608733454
-0.498446424296629 -0.616598108518378 -0.199993984629763
-1.27645594269489 1.04332419612978 0.219996463059697
-0.689674850079755 0.267959520812250 -0.743739249225765
-0.441228399987802 0.368731650116784 1.12610603914199
-2.84771441737289 0.679242501995726 -1.51624514542472
-1.44807406048927 -1.26782533497201 0.887785802471870
2.70166068492785 -0.884911537347594 1.85403035247418
-0.658671377550743 0.405688734186452 1.37460168431336
0.352792389552264 0.224882802228192 0.595829527203751
1.81124596542477 -1.55462866015003 -1.17184506205481
0.240767095155167 -0.156254654990868 -0.503259960979880
-4.67983082934075 0.380976810476485 2.91190447587077
1.64542807636481 -0.361282314453343 0.269782661180165
-0.742901711201623 -1.74984652974556 0.199618831583077
-7.009794187283772E-003 1.16679300474392 0.735203827359315
-0.878254642113459 2.69106257231112 1.44608957218802
0.369476798970489 -0.875888640432614 -1.32920354687077
2.42588945153050 0.475325260299742 -1.98760152418000
0.126543151418415 -7.366156157291856E-002 -8.355942856918024E-002
3.38707578642912 0.172837344879746 -1.95559833649717
-1.00334390113796 -1.20289117645554 0.512052149046098
-0.805296988800048 2.06980950758625 0.663393230277937
-0.642400481757146 0.491917107895179 0.869248958074931
-1.53902788209679 3.15311742502235 1.97282877432656
-6.101902395008112E-002 0.926593499900629 1.68220390680835
3.11391519468664 -0.154202420525304 -0.910550102525241
-1.60345294371513 -1.22759684199423 -0.824074779614216
-0.489584578143348 0.401576252120395 0.843895536500678
-0.650635395379734 0.702766369254885 -0.669490751399112
0.680191192405999 1.04717610811047 1.19167354353482
-0.310700626826361 -2.70516405827972 -1.66927070971751
0.216031544414760 -0.490874448187930 -0.289156749376907
0.775145262059295 0.984424818263287 0.537784329841436
0.829062581187289 -0.970124586309803 -0.527900876858024
-0.552283318462007 0.432789194279668 -1.26852939511344
-0.163214553039283 0.835407063930702 8.362118403418020E-002
-2.01805602647465 -0.933945346293890 -0.173948191770209
1.47451450974054 -1.73303923859050 1.69192946307285
4.899356258099416E-002 3.24571050787263 -2.00754672552772
-0.492733320050297 -1.71323492022101 -1.07632385056732
1.36998268182578 0.517555555636116 0.925609132662372
0.340603489689597 0.547641053732760 -0.886479385496917
3.06064464912739 -0.901161397766854 0.395766336951606
0.922719256666965 -2.614470499073594E-002 -0.514309468457339
1.31583851125123 0.217441829879414 2.24189833831801
0.175759121130447 0.681547192277805 0.477629063338360
-1.60491774169212 0.311943179600080 -0.764312933033365
-0.649639035292140 0.603574893692236 0.314355605947669
-1.39989550678909 0.113732804065287 -2.67093303037958
-1.28454548738732 -0.790285625375052 1.17845486077912
0.570783991440885 0.811141608041476 -0.454549675672297
-0.515112451609902 0.797975521700954 -0.730326516096867
-1.33296035621868 -4.644149423435375E-002 0.497154340521113
0.241984013263201 0.928946589554175 -1.96799681147998
1.19769329017353 -0.677481881910646 0.654361895281267
0.793018288768018 1.04678382568329 0.579310977669941
1.26293787026638 1.02811935316830 0.797276157292030
-1.73630440524504 0.768805662007750 2.05310075626668
-1.03785475142631 -0.517723508124640 -0.406741066833933
-0.354620729176920 -0.266613255752924 -1.77805910981358
5.485605878131127E-002 -0.200452334504540 0.876464624853935
-0.543219303479594 -0.343816269939160 -0.424095195656516
-2.00776314649710 0.678685569216775 -0.516762962177823
-2.115712994011668E-002 -0.916128991415366 0.375475791145746
1.35945533504961 1.80537223074518 1.90771590460086
0.233221689683813 1.15783464217258 -0.507184874664042
1.02503350539714 -1.09473914466132 0.229262820110935
-1.35722489487306 0.244884272685500 -1.53315205714278
-0.375390089210356 0.201254343825177 0.385554766786181
-0.377417619179422 -0.295993523553794 1.04415917802595
-0.119099044236700 0.829712077702664 0.981216889889586
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.720572075508485 23.4235859591937 -24.1449817710393
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.67647582953019 -15.5559147409567 -20.8020386374677
**************************************************
Configuration num. 366
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.187295687002220
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.75292995494391 0.357044210586721 0.145431653333975
-2.337541422918360E-012 9.67003217260843 0.286820703410696
-8.572403953796387E-014 2.122314660281559E-013 13.9007944817701
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.15251883749371 1.80321089847987 13.9358854269453
3.53026078684415 1.23241886280431 5.52682602300477
1.55584615218672 4.59012638936382 1.43685661923887
3.75488152663855 3.67464650025171 3.50053838152236
0.634611916867774 1.67855703964413 6.66178673994403
3.59584570391213 0.910140897681005 12.1904718426265
1.70623633997189 3.81101925362174 8.47174705539249
3.63338145380176 3.85553119845867 10.6832072422468
1.63109084853425 7.00759928641092 13.8030765777651
3.87199838031836 6.20530196247887 5.26383313500546
1.08764556760868 9.19342845546708 2.16477838961139
3.45047931957142 8.66171684141129 3.98300369939015
1.41559382004345 6.15566942644948 6.99391385427268
3.66960775373096 6.98416539116322 11.5701309889234
0.816121142762963 8.72036144229169 8.35119862662792
3.72047379118875 9.28293575016658 9.52957502463356
6.12140272389232 1.41932497127700 13.8869321778507
8.13912992176142 1.76242566463299 4.80020955293450
5.89966950497767 4.14363710358674 1.27193540810958
8.71967503214828 4.25687249364754 2.64042010467447
6.16837455039008 2.11282755995882 6.98899143635451
8.66880716509485 1.59772038454048 12.2162739544121
6.06429531213359 4.79480047686415 9.07100450952820
8.04668798437302 4.20142127869801 10.8610184746868
5.78157470759153 6.72232796484370 13.8467392556738
8.91154038288175 5.91571082168811 5.23462969270504
5.99515016610804 8.95794673308003 2.35375430431156
8.52594398244594 8.83159643025699 4.14719190390181
6.36624421685141 6.71161974090796 6.75193542875178
8.69920943891497 6.54397827442049 12.4241791169150
6.77519613028710 8.85056263084518 8.64607237901530
8.60632521921374 8.96660811778384 10.7107025590859
1.36343905442769 1.03634726614223 1.38990879143425
3.73455468266990 2.16268778742505 4.21104561855007
1.62041884132699 3.31808752503584 0.400934276503468
3.99530029068444 4.64595158471734 4.82616982471411
5.01316418728451 3.65614053337955 2.56076750398860
2.46621546744547 4.09818877327487 2.64989682755677
2.02785962440496 1.39676698629215 6.04065345903611
9.28991493434684 2.57757531144487 5.63304979123580
9.71264298736385 0.720166221844538 7.61933193888530
3.54171721673482 2.76109190016538 12.1138150841091
0.582531400491200 2.79035153186749 7.84476080199523
3.56939916267143 5.32720285973651 11.3569494717820
4.88943714630296 3.49940814832288 9.73022673764791
2.23490218732822 3.48826126026254 10.0094094942684
2.10561972378708 0.905922806825805 12.8363404983234
9.40539429565299 2.27240905799678 13.4098576165774
2.33335648226463 5.83161560595955 0.723065281035311
3.33304647595036 7.06703564420140 3.94780958579137
1.58650403518312 8.14473425985851 1.04696918519236
3.77516215431573 9.30467935372172 5.40795625724996
4.50624162059656 9.17626398104039 2.76996662191519
1.95830001537881 9.10849794316630 3.50872024699400
3.10042826300854 6.33932297419416 6.67752378074035
0.594156070595220 5.44870872432711 5.78970549651777
2.91468252675979 3.71086950034751 7.37332194256801
3.50113673845795 7.54741514296635 10.0837058687788
0.808100706609187 7.65944021329195 7.18307082858496
3.60261187398657 0.155854171202170 10.9191109831336
5.26816236843582 8.88393774782148 9.12163343158839
2.30994895739232 9.16614992313670 8.72731792702079
2.47178006519496 7.42434833181474 12.5223256264971
7.338988163766055E-002 6.55036130859577 13.3689896297966
6.59218592040324 0.665775440812793 1.34243853347147
7.93124960612028 2.27340554351609 3.26876961397037
5.70093311165232 2.95492678600520 0.249580468386647
8.44935312768821 4.67536732418329 4.30546809309928
6.722133100244691E-002 4.96069950165700 1.89336367312065
7.34489125242493 4.45727551871395 1.65402783237379
6.67628579945912 2.11024192678476 5.49684913795466
4.53988966436065 1.64873486336246 6.77971757643106
7.08222339605613 0.878263958040400 7.61777278512532
8.40891607227011 2.65346186138394 10.9249658821779
6.29608969738043 3.52895406534224 7.69639547622551
9.03072217280733 5.20231062112413 11.6534807574765
1.23796099315642 5.38538825342040 8.40463612560618
7.77915455427603 4.73273312883032 9.33613963699625
7.28308650702295 1.25719192460883 12.7933176420207
4.89417400979248 0.723014318576730 13.1642115412803
5.19733838914709 5.39054353793612 0.659794933374248
8.96736041255391 7.36359867713734 4.57289234846115
5.92990027115627 7.78796226334251 1.17359231979710
8.61021116654740 9.91247296854119 5.28661212677536
9.28489777151414 9.51789965761346 2.81820537056603
6.96895427248313 8.60923939982007 3.62199298875322
7.81443188939261 6.01893933871184 6.47757089063648
5.49601243730662 6.58039782290597 5.38914967514911
5.58759087668003 6.13140981605798 8.04120972859195
8.03517066314785 7.70306411033573 11.6182152930948
6.62981130518805 8.37344112467716 7.01237508301526
9.30135911463424 9.87361575623770 11.9703866822116
9.74217593639429 8.36006082205953 9.76724533505402
7.43576385447589 9.78547352977415 9.98478354532949
7.41603660143712 6.26365829807747 13.5721795685896
5.02944234958774 7.21414397094967 12.5450716314491
7.29405673772362 7.55414700239326 9.20489519684471
7.98678403400904 1.01631857160214 7.84720422832377
9.47660027372752 3.16122598717454 1.92901182143036
7.95846564269770 1.81036554777758 2.45082472349039
3.81373729879220 0.996690313628594 8.85047953968385
3.69496565512134 3.13023491845065 7.58268219778354
4.23532884744409 3.09313705955672 12.7695416898186
7.73956188729635 5.87916998013361 0.515591949246064
6.85822291449967 4.29958061187818 11.6958226793065
5.70935249560202 5.55621855076576 10.4262309906844
==================================================
Total energy (eV)
--------------------------------------------------
-773.186345261620
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.27222846953051 0.815244555705574 -2.37935217201958
1.82370446390816 0.418994442501348 0.746859438024489
1.62466015594923 -1.12818583556450 -1.04365011494604
-4.852359868402212E-003 -0.530276265797098 3.49891140283775
-3.24703756661052 0.560067476155563 0.836471233207580
-0.947444641926981 2.89798200944369 3.49303975253444
0.795054384325031 -0.407290774286409 -0.602421601169212
0.870267020930017 0.735874042239415 0.214653279432052
-1.57430113476787 0.400417567594862 -0.123011682030250
2.16300637203288 -1.10271540982817 -0.169841867420321
9.516514327238994E-002 0.138512375719985 0.781016957384825
-0.232028534101190 1.06523269903137 -2.12256390641840
1.63795140399133 1.26293785679102 -0.126325700348202
0.975288054979479 -1.74927863896902 -2.52031434074817
9.316892301832295E-002 0.641939810278877 1.41701433349999
1.60850707420807 -0.950699573276937 1.20510475182590
1.03220940315348 -0.686983534870562 -0.605542341363870
-1.16799154196786 1.79407666424392 2.46018307906801
-4.00350198407939 -2.02313737534520 2.68124464781319
-0.369996382717715 -1.26055314775327 0.839903049743695
-2.53830668996123 0.900418356468637 0.926812223628745
0.478176856025158 -3.620886173652083E-002 -4.57764975166046
-0.666360961678119 1.923295630102001E-002 -0.811876126152442
-1.73037210781254 0.201633546226276 -1.20147487350113
-0.779566192122299 1.26915297826993 1.29080571687436
-1.86161021360792 0.183705430183550 2.82103620151616
1.99939444762365 -0.602634740136270 -0.801148606469794
-1.04670800151097 -1.46729151634701 -2.34029438316497
0.678694680301210 2.00915402822433 0.525763747175908
0.767303545310658 0.227829247303585 0.805155660446330
-1.05503353504154 -0.478001463373462 -0.155075427147250
-0.330741529822389 0.650418289472654 1.73134951816221
-0.559648208965845 -0.606639946408299 0.856773498882961
-0.474884122024233 0.400357112245183 -0.814897527294024
-0.183295625206119 0.239915199385068 -0.854373828358918
-0.993611158583420 -0.715832273728005 -1.53889084193307
1.87322232578788 0.337652634194643 -1.32066761154355
-0.294893997000021 -0.126617854978210 1.05462921907082
0.583415056868623 -0.629085149291220 -0.623481537160751
1.09363976096354 -0.756768143135152 0.693941442034718
0.825999173421812 -1.932511218280140E-002 -0.209147528695019
2.04123277402395 0.478732893530993 -0.462987387273407
0.183113928873684 0.640894027807613 0.819793887153340
-5.883618517244960E-002 -0.364791882638808 0.838945827279331
9.393079155657286E-002 0.839504888015282 0.282637791055249
-1.67225318561931 -0.392838791984723 -0.973365327899030
-0.950776773731365 0.872061894369800 1.49789668199238
2.67031272938879 0.936494395003560 2.35592719500395
-0.156788374734062 -1.34511989302643 0.214155751839986
0.371207480840928 -1.16847431002462 1.10861273232272
-0.819343079409650 0.741797934294018 -4.153505052062839E-002
0.139447569508560 0.971887695142492 0.478755740118409
-2.38762332039329 2.243840798698300E-004 1.73169501464924
0.284417095510510 3.338832816284613E-003 0.482980551890992
-2.48843850052380 0.322709276125213 -0.537869287023867
1.40027611775121 -0.940887705271303 -8.921038388983425E-002
0.580175840043609 -0.279412175290920 0.803692365868440
0.324251957550697 0.934044171536016 1.15085927925724
9.973453220030339E-002 -1.37361510768139 -1.48210659777806
0.389330557577178 -2.19598119134805 -3.28067160570842
-1.75807056259676 0.406754414848952 0.175180063280665
-2.05269003446680 -0.273025879196729 -0.933782284149934
-1.11530483193672 0.635674685407069 0.898161169091379
1.29235646455565 0.470375703712653 0.101825020042573
-0.307833309287033 -0.201121819091348 0.382587296581595
-0.263903910178345 1.62156914232479 1.25676467574280
0.167837461487155 -0.989867740904028 -1.59289990984080
0.480913071611664 -0.434810362763491 -3.51168093507691
-0.652577632529429 1.83461132781074 0.395212087770625
4.61677157400504 1.19587055875247 1.66560519995256
1.99195588013634 -7.843009591140378E-002 -3.11670244627413
0.794589189951064 -0.178433196318859 -0.662640773753065
-2.29722038464279 -0.155631208848776 -0.567208627578703
1.70038688601072 -1.70198935911847 1.06240326735322
-0.274196136607339 0.546114443764258 0.711827850413721
1.60106614787830 0.273267653602417 0.477302191235164
-0.199809674221945 -0.811596874721058 0.249133765101031
-0.732292487523214 -0.438953002430006 0.921382600697975
-3.16959715585987 -0.431390028410577 1.42030804696291
-2.16529431174246 -0.650064277444353 -0.333487665703491
-0.896400446599047 2.03917271513428 -1.65260851083653
0.607837505836001 1.00111435759886 -1.35015479808099
0.517119706541906 0.124343908763984 -0.298356458371996
5.201394745151655E-003 -8.244327540826665E-002 0.510627788634511
-2.200727000789031E-002 -1.22269265192366 -5.677165703053957E-003
-0.313179797746992 0.447704331790411 -0.900639072333365
0.814840567930042 -0.497094919757159 -0.979843986614338
-1.47917050751894 0.293074847214108 -0.167876070545273
0.701660290375722 -2.41135675243231 0.933333024096630
-0.385839894237136 0.467009838387072 -0.548544706360781
0.303171438187585 -1.66576622599486 -5.398567052058724E-002
7.654609936563939E-002 3.751461440323792E-002 -1.03421133764345
1.32544551663249 0.776508349515268 -1.09790323912755
1.06934803381696 -0.583057316211736 0.726421167315532
-0.190046286757600 2.632411572089160E-002 -0.373627353951668
0.119541758267098 3.998280809766779E-002 -0.243565062105386
0.544052616230396 0.195000514523739 -0.271675568722579
2.32225976460841 0.813750278344585 0.561088569939747
-0.496415920729335 3.720436332221963E-002 0.840929734294064
0.108061802459264 -1.49734208106376 -1.26586061662298
0.160467475124194 0.991116113525043 -4.801722153484193E-002
-0.483187119556052 0.321079218444298 -0.304650429385675
-0.623851727210001 -0.154345319673966 -0.330348513178042
0.324592691142669 -0.498529451280748 0.470755187170487
-0.602841291664108 -2.092878279845664E-002 0.400829192860896
0.568299942734398 -0.190813899607116 -1.33923649733289
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
23.7219103490942 22.4241457692716 -3.88435584697433
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.11442413574050 -11.6542317738107 -7.36991859156665
**************************************************
Configuration num. 367
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.187295687002220
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.75665196853595 0.394298794605288 0.161122031383807
-2.344360519193184E-012 9.68982341638469 0.299242597565591
-8.524456321011173E-014 2.093584216269921E-013 13.8682152872264
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.22683267108929 1.81492978738790 13.9041671621749
3.65455094338424 1.36066831911744 5.53828759402232
1.63250551020111 4.58433307784159 1.47501126132417
3.74394836735551 3.62074871111738 3.52229095233635
0.566278970083700 1.71008472657289 6.62864039137723
3.59109885268148 0.955143348245298 12.2200536532217
1.54625080060251 3.87529303750267 8.49752747734332
3.58001852591242 3.85141621121087 10.6811843720117
1.59811510875733 6.97945399850408 13.7853320423281
3.96487788922355 6.18296022592949 5.23050657182833
1.03593453234160 9.15130841920284 2.15985700350167
3.37577956362778 8.70169015730894 3.94029013287588
1.44146825923447 6.17849913548477 7.00198392304045
3.72450298116416 6.96745495634476 11.5388605367078
0.743933848101181 8.79620878327711 8.37218307979307
3.68770845471982 9.18586056994539 9.55326291458683
6.09312914306840 1.36915826238101 13.9398009320590
8.11054219417881 1.80970591466722 4.87062759566320
5.85683036540032 4.18467167737269 1.37143192765654
8.75828978284644 4.18599681594211 2.57044766507723
6.10407842938390 2.21852267224299 7.06621616090146
8.61192617945218 1.64213364262770 12.1859116213859
5.93571025605181 4.83121189085058 9.06095673986927
8.11480793638352 4.25632671079453 10.8153648991800
5.78755983830643 6.78777102285871 13.8282897278281
8.90110913941995 5.81209851697670 5.32492774530845
6.00740966434446 8.99317738017561 2.35428601281737
8.50435244900084 8.78939446561233 4.13462482504757
6.41376958265593 6.85507767745120 6.75339201212383
8.75003133635444 6.64607297487774 12.4855483839521
6.75167365550367 8.88481460947209 8.61952924430372
8.59427011803742 9.09319605430282 10.7905535781573
1.28241846896789 0.989030038925153 1.38841310900952
3.58967676196432 2.21678988095534 4.19587635370031
1.65673916327935 3.23762439427414 0.547544903272071
3.91885660871015 4.71105140542087 4.69575666016641
4.94607739787593 3.65090973681053 2.54843957464417
2.49455402495251 4.18781789858178 2.74863322125983
2.12096545837330 1.39894815513341 6.19543113489183
9.19567172099348 2.61153865911580 5.70165092574088
8.596950023186496E-002 0.379484677928321 7.44277204108229
3.56988108574800 2.76657953126753 12.0564410127434
0.536912767834258 2.90455716431525 7.81992649964848
3.57166341290055 5.36451433438826 11.3414811878869
4.85535589556404 3.52886253086679 9.76165224665622
2.10475173620725 3.56172630209154 9.98848594829882
2.07982719818904 1.00838837797512 12.8602740912465
9.38255406832576 2.32813184600094 13.4812370891993
2.39234411403347 5.73771203753028 0.603385522217002
3.27192823315491 7.04505390549580 4.04951711447617
1.37767379509784 8.21357931045518 0.943796903174327
3.74003647402301 9.47293830903243 5.37490957401197
4.47110860096220 9.21045116248978 2.85860384523764
1.90119901615146 9.09279227797809 3.49336330536316
2.96106659022861 6.38363540744901 6.53774852960431
0.598154156557720 5.29497219571155 5.87555155545471
2.75455387398429 3.60825412749130 7.46694380884310
3.51528594294983 7.57099797524323 10.0482100522419
0.744395390331668 7.67617084789094 7.15298572209591
3.65188192659621 9.81619728307100 11.2140019092445
5.32228653990164 9.03285701191666 9.19971816195644
2.29801929227987 9.13832693729169 8.58105765208567
2.48643222580903 7.51675639111642 12.5229276497310
5.602420832017858E-002 6.69858374153680 13.4239843462839
6.62509414863842 0.728046425824476 1.42035575513839
8.02060067829554 2.25428291196199 3.23325520104507
5.60013186227414 2.94090114132334 0.219261711179739
8.46648717457706 4.65905583330645 4.12375114826332
5.928964346744908E-002 4.98944340744914 1.73878800339579
7.39871695478526 4.61418974362562 1.70541507587858
6.65787342426910 2.18138876440638 5.52759731038811
4.63362264960841 1.58903388749151 6.82593201277077
7.13784818710742 1.01507950493416 7.63531143739103
8.55826295400484 2.68625311529322 10.9446002875705
6.21963385482199 3.59047804752230 7.67070012216144
9.26827071772278 5.23979552780913 11.6598708271577
1.24404257019962 5.44415116015986 8.45064764972608
7.64589135803356 4.74123263554991 9.31946522171373
7.15469759602156 1.21256763705259 12.7568605748008
4.83683671109385 0.737994081950275 13.1202120243232
5.12357762150555 5.48258485958990 0.639858643160869
8.96069729756698 7.32186612552431 4.53064318873771
5.84212043327316 7.85212864610911 1.17153179540976
8.61097914790549 9.89845497915596 5.35569292636881
9.28493667031167 9.34365264561101 2.80054291909239
6.97833947731474 8.69892567539366 3.60611957419158
7.76412274904800 5.95478144665930 6.50547038885416
5.50753746454164 6.68525545259758 5.36640991378228
5.59404120742317 6.11614741915814 8.01268256908315
8.10043672559973 7.78718808892742 11.5911532645341
6.81655901081056 8.36785911053818 6.95266576804233
9.39227847182751 10.0343395134677 11.9401679503085
9.66800234485876 8.60080411281990 9.71627369005752
7.33754552771141 9.73314081664591 10.1457645853123
7.38321903468803 6.25146751574808 13.4730670372956
5.03860940849501 7.28256638265225 12.5479435795968
7.57145054787296 7.66820936575349 8.89773411892744
8.01311458408533 1.35343699754240 8.11058403954860
9.53235056138545 3.04580424080728 1.98256331302640
7.97446389029151 1.52154124057697 2.44552698974845
3.70462241977982 0.922033206851586 8.96449145840704
3.67978708717566 3.08628663560309 7.61965723794654
4.28957439815647 3.13212275347385 12.7100013146682
7.61248804507017 5.95545620257179 0.559230290629505
7.02607269273540 4.49722649279420 11.7773994945183
5.76156726863002 5.69159556146741 10.1332694470182
==================================================
Total energy (eV)
--------------------------------------------------
-771.965900113701
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.16402342879919 0.404634605948975 -9.570140908931020E-002
-2.71059296446155 -2.38794190614428 2.06122658409197
-0.772100294859549 -0.916028123349356 -1.01480894551030
-1.01021299889371 2.22783799172985 2.48693497768087
2.12162672591570 0.931495601337933 1.57995049021495
-2.84635057246131 0.360417573721392 -1.65391919778444
2.94149564138053 -0.334709744784039 1.484528072600666E-002
-1.42288592154556 1.12910002047990 -0.729185742771043
1.22411077534145 1.53835956011990 -0.497436437728069
-0.700069025300827 0.811566503718085 1.45626049035445
0.157064509160677 1.36557024530026 0.143495247038152
0.481287918120813 -0.517708180930489 2.15104596459357
-1.35220857051551 1.79868610431422 -0.116585707239018
-1.12828151105637 0.461866547699451 -0.572000679109338
3.64877105462653 -2.23970377626036 -2.29706025721096
0.111571844101350 1.70110008413117 -0.159268636791021
-0.713517703780625 1.59983821628145 -2.92832158459462
-1.67223425962693 -1.40702978115624 -0.247491590302004
-1.14397557281355 -0.556184093023969 -1.79945871045651
1.49488050761206 0.330082060564189 -7.097626153416969E-003
0.559432788710975 -2.46145811988003 -1.95884167138631
0.901214671327504 0.682024057573941 0.836118825535707
1.02252305692241 -1.55635991922419 -2.78788186311876
-0.152547281058770 1.18105143797150 0.485043014254422
-1.16809925446556 0.417683096082610 0.573944411899009
-0.955512539798974 1.39765628313396 -0.565500193609157
-0.654424104098602 -0.418842627741739 0.693641299532331
0.447212202582053 -3.249482294991002E-002 0.701286676986866
-0.847592540126481 -2.85575196911364 0.204119673509958
1.12516269835828 -2.12562555193084 -1.99506179869028
1.77831132672199 0.496099530238224 0.265748903016343
1.34585844376988 0.522200101626931 0.981250224783284
-0.465079736536015 -0.880188812472058 0.993446027481061
0.332400558713798 -0.872683187042671 -0.260199174247666
0.956532751264433 1.71531102030390 -0.747886648224837
0.634704337248614 -1.90812062252339 0.158700955826284
2.66640947788715 -0.170080439771307 -1.02083019746763
-1.56811245268282 0.134439582672572 -0.272763799897222
-1.09131172627157 0.579380356701890 -0.910102811815434
2.13642295542862 0.380472771380634 0.887420450737422
-2.08999142653499 2.52524299685511 -0.842936572041269
2.17385514168187 1.03283982593086 0.317270099955527
-3.10144593416139 -2.23305661593772 -1.02101492871657
8.520806687464344E-002 -1.76616339616858 0.445013871415352
0.379701164313768 1.00256308449409 -0.145015696588528
0.783423420781766 -0.413186729623030 1.71691335063761
1.72292317911389 -0.868173396332725 -1.20590791793730
1.28829500152646 -0.458482157576571 -8.692824175504475E-002
-0.739782615794778 0.219779293900672 0.233425922038762
0.399464852535445 2.08308920009283 -0.795986203431701
0.926420842814834 -0.914563363713061 -0.367674026586090
0.359267129608038 -0.599773449765887 -1.15833202046975
0.931644736442526 0.131937181867436 -0.833327279583589
-2.035239703088552E-002 -4.772917982414814E-002 0.354207311788281
1.38605515090934 -0.223379938913360 -0.714825048319496
2.797320696726208E-002 -0.392936587439085 -0.502435518643468
4.75604519348347 -0.821912329476814 -0.338961892427962
0.492105082287478 -0.400961860408344 1.59884058853299
3.195622095086200E-003 -1.16646151854610 -0.154006952393406
-0.172367102064917 -0.582557564322546 0.495413096719217
-2.66221582749441 -0.742910863170696 -0.670953031358428
2.568307386012888E-002 -0.676826980675413 0.909323391100427
-0.253842048814852 -0.762564155681776 0.290469081670884
-0.668617325153486 -0.575850271328670 -0.749516103647704
-0.543530055438345 -1.20816067136906 0.886670082327023
-0.679167328155564 -1.96582066381719 -0.792732763277868
1.06151725696507 0.936433850040176 0.938618197372898
0.922708953434173 1.11888477457215 1.00860562776425
0.301900680649749 -0.192096909603510 0.833326426804577
-1.10661867053486 -0.248007717192458 -0.497531922816085
0.898304947608755 9.594763063076470E-002 -2.05539565971565
-0.770084817114733 0.236864967688916 -0.638693123496934
1.60487123175712 0.156466043631704 1.77054906202426
-1.559396312821223E-002 0.709717146683793 -0.356068871494335
-0.457611399053232 3.49900816862076 2.37306205828318
-1.29738522638242 1.44301847053882 0.325912605240025
-0.521001655864366 0.731660554414783 -0.115518046777573
0.645188896966944 -0.871894417790836 1.47648231480823
0.818405864735196 0.226794880837581 -0.169858221511287
0.680486152226599 -0.788591388024209 2.58285505176484
0.981604657878647 -1.17950699050435 0.362447294840388
0.272785558554594 -1.49229711837142 0.395927074082611
1.16921627722417 0.819252479049675 0.212344832279143
-0.622526718548550 0.710532738721928 -1.58528211657890
-1.17214295534853 -0.241334791437244 0.145485017023131
-1.38816368982494 -0.154286614162506 -0.851806369112175
0.921208110113785 -0.560806978705791 -1.28167809462916
-0.338363109224205 0.134278379233293 0.751174186445859
0.560433255176902 -2.657916932222483E-002 -1.20386908849020
-0.147894717635562 -1.51346999554216 1.09821337175361
-0.783690628254572 1.94264109768168 0.732863391066564
-0.509765045206743 -0.851746084579519 -0.720371337117309
0.109827059926443 -0.631210751801876 1.43532503834424
-0.302374971308041 0.974228298060531 -1.03059617201916
-0.155246754649101 0.239169565610107 1.60843662938578
-0.193484039958245 9.618057267762929E-002 -1.37718653738400
-2.841151676997378E-002 0.169668090014651 0.556612229692908
-1.99974393221029 -0.929870017702099 -0.921998003474070
-0.315402791428282 0.746193083071304 0.460114815607863
0.163928500987577 1.88381453061878 2.41566661437842
0.199215213062659 0.967946900019473 -0.501629702474422
-3.19183884628862 1.64620311084558 -0.120893583860943
-0.895774288941687 -0.523418544438052 -0.519524094194950
0.748776689597987 -0.682598083875854 -0.538628688139559
-0.556319495816549 -0.361285542954645 1.314973957964980E-003
-0.664391406177058 1.06162968648229 2.07014965459749
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
13.9750374656599 9.44044145153848 -2.65244984772418
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.19109106632084 -35.1739454453090 -6.73417409775540
**************************************************
Configuration num. 368
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.183972607531513
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.76714967584544 0.418533708757295 0.171368504292869
-2.344383771606974E-012 9.71726580326707 0.296734950878918
-8.462823871332240E-014 2.073224536917538E-013 13.8466090489543
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.15180025164194 1.79190903253255 13.8930447028347
3.58870652739903 1.30721723484386 5.67469821557877
1.61862435551186 4.53980548109366 1.36992809378254
3.72273886990309 3.58718805955179 3.61340922513474
0.607099727639574 1.87511894150916 6.70593260126180
3.58783702087545 1.02744467321747 12.1890265619475
1.58047787103173 3.91201344651615 8.54908987688297
3.57015391905651 3.87270797933249 10.6615803876023
1.59667771749301 7.01269921962225 13.7485194724212
3.88270424349838 6.22565912737412 5.22240989405903
1.00609325499617 9.13769474776455 2.17768106441471
3.43610165856738 8.77031238290231 3.96916826944106
1.39459976133357 6.23675636751821 6.95629872000082
3.64457742556915 6.99619007462150 11.5458841790766
0.833970732006534 8.81141249979577 8.30177136174895
3.64760742407063 9.23997699443352 9.52659743684937
6.07540823359223 1.41478934495620 13.9526198902328
8.11633662140615 1.72699183262282 4.94928197822749
5.78995534044692 4.17270872224883 1.32461454296613
8.85138180428157 4.20199444924395 2.57865265789195
6.13643531466704 2.27560398651830 7.01834862660781
8.65285701128255 1.77079524738665 12.1998444120198
5.95466358904176 4.84905942205895 8.93881846111077
8.04190268354496 4.40668449752292 10.8424978710421
5.73679880229747 6.83243037138737 13.7713339431123
8.80768791901933 5.78793804154114 5.24579115831453
5.93534788190586 8.97500902971113 2.37688356140403
8.45577981780576 8.70817815812363 4.10077168458226
6.47969125048097 6.91069225445930 6.73040735147324
8.81041110113018 6.61717186447990 12.4356273723591
6.77209265731469 8.97370296188842 8.70507806788607
8.61990735548626 9.06438968155689 10.7953181159738
1.16212947367455 0.957491157378364 1.44241778721337
3.54063160417047 2.13619852427014 4.21925434194649
1.91116050167915 3.24337720675303 0.438619902326607
3.97966036017367 4.66068231765565 4.78151654628053
5.06899419183340 3.53240114866356 2.67245735275790
2.41332963758265 4.10646235491511 2.81399150052314
2.03771742791568 1.51965267478642 6.16496129040100
9.32558630511336 2.61493013275531 5.71754158110200
0.110277963994505 0.444762334939937 7.44967832908933
3.64390589949780 2.72970211878980 12.0715506113419
0.284753532417547 2.93472361018944 7.89057320414161
3.43383339242271 5.31719798684097 11.4083691979940
4.92822462807799 3.64706009796381 9.84321117749360
2.06856730193417 3.74472062691132 10.0522800444585
2.13486675479271 0.890438721530329 12.8279046304640
9.45091318896051 2.30348635333944 13.5306009120429
2.39615889338150 5.62849531870700 0.406535109190737
3.34771718962025 7.16510923690229 3.93630550545379
1.35462603690292 8.23647318594977 0.857271024511684
3.80541642637125 9.51903673368984 5.30022117829351
4.48065787231065 9.25150495501832 2.81783255556327
1.92138379762724 9.22783630771114 3.53374255475704
2.96972848059148 6.39669976491212 6.50722704158952
0.557029094535870 5.17929321968309 5.93083419004059
2.92308800870018 3.55155987588661 7.56265111531427
3.57684816030780 7.56512103591363 10.0338599511228
0.675898500543076 7.66295745440052 7.07740555033295
3.56786565284835 9.82864111686700 11.1617824700888
5.19693291016728 9.06504831772080 9.04018174288564
2.38805248013046 9.08525168477224 8.44890505128559
2.51390310919104 7.59259408646232 12.5051409098513
5.269447239133478E-002 6.69279135272785 13.3980629133136
6.53834881874573 0.645200433376144 1.46948901699363
8.04694758973669 2.22617494029957 3.38873332073252
5.66266311001019 2.95943147231450 0.238751688214075
8.45826881001375 4.75234443033525 4.13031909535256
0.105008061563088 4.99619714187436 1.77333043497316
7.32361572429891 4.72115078427977 1.66159485036847
6.67897081658034 2.28649893432223 5.40907624467176
4.69626161736860 1.64161004289250 6.84368838069003
7.01585708459574 1.11026752610768 7.86573930234680
8.70480459884532 2.83400447059139 10.9520733917852
6.12831065254553 3.71814369130100 7.75862130790756
9.23937027057184 5.38341311362208 11.6587916641537
1.26262321210111 5.54268300225311 8.40977275965217
7.62882447747593 4.74991954093079 9.38365880557862
7.23571748117186 1.22006981746262 12.7537558367580
4.73418830381893 0.617288801538341 13.2453478074382
5.23161473815707 5.47398334408351 0.494076724120219
8.91683901565998 7.22196942408619 4.45125398624891
5.96413706332132 7.94933002700983 1.13851693049302
8.50681877364488 9.90849951470789 5.21890146644025
9.31059298161847 9.19472355242194 2.83064836044980
6.90565660772156 8.66587436178165 3.65239426187465
7.72780725233934 5.84603040667958 6.45739837068978
5.42165086365172 6.79186669268661 5.48056296081560
5.71578704254226 6.12911733008290 7.93005453654710
8.03118735138811 7.77112257900695 11.6172935843128
6.72216604361276 8.48078698806754 7.03366538838509
9.43411988792015 10.1181966387695 11.9202893654136
3.478411465270841E-002 8.20392255794052 9.57768192776536
7.34921326394705 9.73413119755755 10.1283015701439
7.36700113251815 6.29555854936032 13.4933225966308
5.06667938830527 7.35259093784047 12.4026441235350
7.45009707476252 7.63475818586775 9.08344114978227
8.25878583597061 1.26473022774216 7.95524217581758
9.59369911445356 3.03516282733985 1.94408845090198
8.56101726547087 1.66281775539920 2.32973766187177
3.64458088646281 1.13073150950274 9.09680316911829
3.27931925490241 2.66726003288094 8.01039271046043
4.33565377438335 3.03394107671676 12.7163670715353
7.47679848400701 5.55869491763925 0.320205682074876
6.78528890314101 4.34374742525978 11.6250744807942
5.62124242459724 5.87758519002449 10.1704366819716
==================================================
Total energy (eV)
--------------------------------------------------
-770.313830177674
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
4.41015332216749 -0.544892706527163 0.129123651782681
-0.643645047784267 -0.264794624905670 -1.27156572685144
2.19127691561149 -0.801054728483978 1.43309064946317
0.186880667602177 1.12658665577442 -9.120433684929750E-002
-0.756191341606228 -0.962136502479835 1.28928616099157
-0.751600823012145 -3.03715190287481 -1.81546400001397
-0.358122912984529 0.242848105755191 -3.47314544910140
0.641446647762695 1.96304543536852 0.433536511008919
1.56196958155378 -0.370992256931588 -1.69112860483023
2.25836814116679 7.837390648757758E-002 -0.875427527184496
1.84738070241618 -3.997556861011659E-002 0.293402658904681
-1.35126857159918 0.477245353782721 -1.36715325468717
-0.701085677936022 -0.958070994798641 -1.32472615357413
1.29604749053606 -1.44770107507773 -2.28784222354315
3.383910701847154E-003 -1.70578834173894 -1.25610160426451
1.35452674420791 1.28115592721435 1.00979342262420
5.692966561273447E-002 -3.13267570962626 -2.41067285566933
1.17415053594989 1.71770112336654 -0.159262982041247
-5.648425274152900E-002 6.485210235974531E-002 2.03242558923658
-2.27432032222349 1.31527838702735 0.270730295314170
1.27545916123765 1.50147943121870 0.270114178886360
1.06030035404607 -1.79479534358649 -1.80003395742432
-0.108855468280166 1.89500854295619 2.27720040110030
0.805320882811192 -1.95468089951479 1.67707025922533
1.33376439116264 3.19657632119597 -0.432004269950556
2.61215139795786 1.92601408712724 3.37876218361276
2.53528095593801 -0.213310066247139 6.819373693358247E-002
-0.800889070190922 0.140795266398135 0.622366725587916
-1.45192301117508 -1.62278674845597 0.734941527821148
-2.67171860064361 3.68393669266476 2.54210457728150
-1.47434557263103 -0.691851731655919 9.356153141183600E-002
1.47697007036945 1.10531019005630 1.37149143634444
-0.649295788554135 0.790610593077320 -0.682351791860692
0.418479450466296 -0.659815513305608 1.22403844181531
-1.59828345852095 -2.01921548696683 -1.09528159979404
4.849111997560573E-002 0.620335914274306 0.329407442473443
0.506583110668538 1.20615087971637 -1.74633644343178
-1.12695582884736 0.762159623793505 -1.81477110546429
1.77263932615235 -0.495713915600506 -0.423859469424282
-1.47047737769355 -0.883374380502578 -1.18247794666411
-1.53186295742167 0.708424285229350 0.125800528298416
0.889120708659280 1.23422658017638 -1.16454342554515
2.41023566705776 1.81325835790471 1.67396229935480
0.479942628905344 0.625235194585357 0.843673302004887
-0.917876218736406 -0.160446332099419 0.232753624878568
-3.386284184421576E-003 -1.66354735510244 1.39076808262419
-2.38241600729518 1.54080806450020 1.92111327499673
-1.58241214852323 0.705402987256990 -0.828555346886503
-1.38327568697641 1.66414465274481 1.01502238796974
0.427821144274257 -1.41310516584306 1.05306981026161
0.622591449216293 1.22557591655253 2.61420706482897
0.318669987616984 0.824627134815183 2.61536057034465
-2.26568531130870 0.205892349984973 0.525344950576936
0.132195280456872 -0.830193380286529 -0.524937933286510
-1.40610002766367 9.209303552415281E-002 0.648506778068432
-0.922262411031138 1.01498056808576 -1.33674045877318
-0.659284113333149 -1.21454341328182 2.23158896598977
-0.554220234166809 0.338860562812219 1.23897475651634
-0.249399366671886 1.36674973622106 0.400502631599042
0.268830191544214 0.513427378049546 1.92222704350544
-0.101106645331620 0.102805183726568 -0.630303217949264
0.132328848145847 -6.744382399280591E-002 0.220841108148137
-1.85668426926989 -0.515975709366681 1.55622500864483
-0.123922762273848 -0.610085131100432 -0.905551470738324
3.315452872565147E-002 1.61713948866597 -1.25152549939156
2.03415744500221 -0.746322668384154 -5.88957422435076
8.443463408249817E-002 0.618590785732174 -0.333908476561000
0.445145536413028 -2.36202114571418 -2.88743830888995
-0.111559070029451 -0.739621212740366 0.236738872870401
1.41934083506103 -1.80527860322174 0.609158785176199
-0.154291072163395 -4.399379470180543E-002 1.86514876896295
-2.64506846987351 -0.920709489860937 -1.51476088403630
4.05191216248757 0.916658283047522 -0.975178699890527
-0.587230698061026 1.15700118811116 0.865403753317550
0.247134408802588 -2.74298483218421 -2.30799226693901
-0.307864788053379 -3.76312787636230 -2.49373839114509
0.262463146007105 -1.80898368069995 0.628933142847735
0.234736541468352 0.384200290347280 -1.00857969683975
-1.44826669924721 0.920097022956242 1.36538361691983
1.74851189459453 1.36738952490043 1.27055434393135
-1.64487706993941 -2.53693056024341 1.48116874841802
0.283807139522788 0.294438731082962 0.498361338064789
-0.242469174260364 -1.74989801668971 -1.51037290031320
0.525874296506660 -1.49358945046973 0.327809777465740
-0.813485741484426 0.119307727067078 -0.667832728858989
-1.01184162668341 -0.400399895163836 -0.979711180076617
0.242126229885330 0.927062566880914 -1.05172212842173
-0.910477617517459 -0.118038308022911 -0.733342598015818
-0.245053451112395 0.368915988144927 -0.165984308088196
1.14967896591970 -0.285965766768449 0.242508088519589
0.739698247944204 0.365610215900436 5.280562902195777E-002
-1.70178307849985 -0.228610052057389 -0.809544408934170
3.804022381050473E-002 0.293805431610961 0.382031901854309
0.548018363839459 0.470016310490232 0.313454934315403
0.794342685112192 0.224232152723440 -1.14808549787312
-3.519869272881736E-002 -0.638671604439172 0.727146741877879
-0.136339949039812 0.700474571619139 -0.126835993275251
-3.29896401180006 -0.686530403003942 -0.348585860104644
-0.582494457621021 0.823238176409067 0.630546295472743
-1.99264342268375 1.59625711922965 4.84265533151283
-0.295479890706276 -0.163083474239257 -1.02437254033467
-0.233453846381638 1.57253617657372 -0.941625587614567
1.119195394747989E-004 0.462854790674182 0.133218280936664
0.577018941328370 -0.166536228503186 0.718984976488847
0.324680533016088 0.207035227672324 0.577656403324221
0.288560096631793 -1.00111158198699 -0.740701634144313
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-19.8779291602607 -13.1974956305981 -22.3912276170477
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.65121131953051 -26.4167712517568 -13.2065929428915
**************************************************
Configuration num. 369
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.183972607531513
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.77700464006040 0.444146075898908 0.171744990360894
-2.340506977061252E-012 9.74252946877164 0.285518637469822
-8.496540784030216E-014 2.069446390353607E-013 13.8274598325312
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.23349473815711 1.73254076113758 13.8436146470820
3.53664348963057 1.24253551799981 5.63128677631398
1.67911860718000 4.42379792771879 1.25938501749984
3.69444201069313 3.53567047364646 3.63222709015923
0.524814055579472 2.06226093167423 6.76774634847537
3.55957756927914 0.910071215779318 12.1467966370275
1.63933128221427 3.91154591932397 8.49459975524804
3.58490821413671 3.97294918591263 10.6897326814957
1.64835823890395 7.07289495317081 13.7864369354028
3.87360751009336 6.28970515415673 5.19068752678391
1.09298001201347 9.06688134291121 2.27385667026756
3.42029748474580 8.86165137605386 3.98033201066392
1.27961060559917 6.24171974091726 6.89019325178569
3.70225983755697 6.93091288448958 11.5167840490161
0.801667584915204 8.75545725219483 8.19113634669261
3.65798609306014 9.37282556558746 9.49328462606522
6.10920951459290 1.42905902763233 13.8462498172813
8.14009186570500 1.74601010920361 4.88416474414978
5.78519727718120 4.24562675596911 1.36528850802511
8.72366498971328 4.29650650247016 2.53775657793649
6.21696630183872 2.34125111929847 6.93944807753306
8.70434228674582 1.89443143095249 12.1830663843120
6.08424790873772 4.93896518353196 8.99990087514252
7.99280344801882 4.46329558319285 10.9287169921193
5.77191849033083 6.94316122122138 13.6816121437127
8.80721489672773 5.88587057018300 5.25433279805972
6.00259264032705 9.03518325214065 2.34984460658915
8.33771824717008 8.69967489661723 4.13456858444452
6.36055852762692 7.00452719586772 6.75418068017298
8.75164533918336 6.72480017600927 12.5107488248234
6.65415907850378 8.97567985085928 8.73701837025476
8.74476693447918 9.08358227435484 10.7904707922776
1.00600956265503 0.993068026719786 1.51822851593333
3.63110787761842 2.07865831350686 4.19582175545809
1.92229237899447 3.17381439002431 0.215013110367023
3.94052218348273 4.72461854266628 4.82294604145377
5.11873321806494 3.65171939136993 2.67527765685537
2.39837040364959 4.06077199079293 2.71211345221912
1.97663782972850 1.50641373321133 6.26522744165334
9.31472209446782 2.68318718215161 5.66738062827619
1.478179267530314E-002 0.512588660786820 7.53773817782707
3.66478464111529 2.70748693347325 11.9546750878078
0.394739237495384 2.99541492606168 8.08560060041827
3.49811129865857 5.33250575144935 11.5666255900816
4.93747898289524 3.70278082034536 9.86417505296554
2.04954208654146 3.73870944613795 10.1152856405509
2.15409607720759 0.855700983527277 12.9620173517122
9.41678215364292 2.45030785875105 13.4643442235077
2.38331835796937 5.73051102056466 0.505095071609951
3.39164827635739 7.24401355504343 3.95820687947414
1.54271732047311 8.31628936987507 0.949967716050790
3.83497529579981 9.45339859280596 5.41388373379377
4.40532978376238 9.30518007982427 2.71210712127467
1.90692120771518 9.27202746193762 3.62333983010072
2.83683485446256 6.40692701023848 6.42731965309382
0.402374949674447 5.26390502121050 5.83194818075759
2.96566374922469 3.59162883665924 7.63283180774586
3.58880287969507 7.58991170840699 10.1071389439901
0.596771824486281 7.76879653582768 7.00246353480781
3.46018618612949 9.78117839666040 11.1298807091398
5.14766804715300 9.19718851416867 8.86978559032238
2.38374976995869 9.00021185596626 8.46345476576830
2.41596627444909 7.49451823522412 12.4143261385886
9.450104371396333E-002 6.64120371264834 13.3507797378875
6.50993641961523 0.668582252238429 1.39249875966435
7.92456016824857 2.38569789776720 3.39582533501113
5.72045059667246 3.00210139671406 0.227597008480570
8.48936767255267 4.83092584732626 4.06451225120852
0.130739076296937 4.90905001354400 1.75606776795394
7.32881110277197 4.78178184504835 1.60726017614725
6.72322004610744 2.23771797861288 5.53344094161785
4.59236500012233 1.72545317561034 6.65181035773032
6.85242029956536 1.19808437643049 7.79504764575644
8.76328726124242 3.02500260453039 11.0697564500295
6.19510863791475 3.79010795323257 7.74422618006879
9.11373478325354 5.42693049909316 11.4917751264200
1.32305448223277 5.49730935706427 8.34279576036359
7.70661552889131 4.73773114299293 9.38917075707514
7.26609228942597 1.35653691335029 12.7871872822379
4.78062307729478 0.697138941910194 13.2840321361469
5.19826076477027 5.54369193442219 0.510024543337736
8.88786578938019 7.30207608786523 4.51870675335456
5.92780592002899 7.93185420507875 1.16602601709856
8.33051056692714 9.85131692158043 5.35063000025449
9.29762176393684 9.13735454164960 2.83957555532656
6.82540913471165 8.61833037465166 3.63549908673686
7.58866730143277 5.85894452654846 6.27946742458126
5.39570135777098 6.83926670972764 5.43071547107895
5.65512907607735 6.19757381425971 8.03058306231480
8.04526973086009 7.79403871672644 11.5224026058352
6.66029239598419 8.56068983525482 7.05407673643080
9.26082047809259 10.1164654871512 11.9411970185070
0.111302337031624 8.23972411295047 9.56327019072834
7.43128383086183 9.68926122768019 10.0891715333239
7.40511386891168 6.30107106544347 13.4860492127992
5.01621761617331 7.48026788836667 12.4368997382018
7.42519215469911 7.77897601451802 9.13984360087646
7.75625958007953 1.36511626325677 8.30892991599721
9.21738467923804 2.92578479402096 1.93986256375685
9.66180456741308 1.40091752470635 1.91451151695780
3.55855736797317 1.24780041285075 8.74897064967666
3.70592208216056 3.12066692353060 7.96446658151834
4.10260493315133 3.12867353551505 12.6661527096944
7.46801084505779 5.67504869992431 0.535058535995306
6.70027328304863 4.61881990341103 11.5353200751024
5.67104843905827 5.87955385423710 10.2930192405608
==================================================
Total energy (eV)
--------------------------------------------------
-768.778637979016
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.17840604508490 2.46651801555986 -0.541088748128222
-2.55032561510104 0.661913791590403 0.449358896638207
-0.473747560185924 1.40011482135708 1.96558221973331
1.55946049439542 4.17512363235435 -0.503414902403733
-0.147109410439536 -5.82149892562255 0.501843459104900
1.47937022043786 0.324633323204198 0.576119484951217
2.03592066808495 0.878442909071913 2.18967526033822
-0.327970241932282 -0.118810284274542 -0.931780185180268
-0.163568789172298 -1.38394330964691 -3.03648894858053
0.935454193908990 -0.252210327645365 0.474465074432380
-2.13003608156819 -0.684999450960355 1.22699741653521
2.12227743123518 -0.680190170718837 -0.874531679280542
3.795215363529933E-002 0.310468854737112 -0.408768092678286
-0.461878022028065 1.12111740993793 -0.293153649394413
0.603284230159856 5.07406610067003 1.55973517561094
-1.05853991375089 0.219389349935577 -1.18556001042141
-0.341013618004205 0.381745889191692 0.981088848378729
-0.245336316505497 2.17629812407724 -1.77315391593366
-0.105125088694444 -0.558499231841958 -1.59182949813436
-0.406699947980297 -2.09660280239743 0.528274881388629
-5.84801554237078 3.40115695719671 3.61657922422919
-1.65478383562465 -3.92834537701851 -1.97866711219821
-1.20347068190828 -0.120268010572978 0.885914921053982
-0.276315978897904 -0.944910069136445 -1.21734443998484
1.00387775139733 -1.01714060857477 3.43032828984509
-2.03329028253119 -0.828402387295729 -0.718721102682866
-2.38929985913191 0.620143023405746 -1.02010129108712
0.684574867381121 2.76702068474796 0.941280134207367
-1.315948295449654E-002 -3.29011912110626 0.241015477252547
-1.26318121138842 -1.81425542673078 -2.79697564455203
2.88954969148788 -0.354245858458997 -0.446074903570894
-0.980270303027993 0.719476390832543 -0.510609463068622
-3.00181931116005 -1.21139000200575 0.405040547120970
-0.584256883692269 -0.837315987211102 0.204964181143200
-0.309581383723624 0.373496299897112 0.758192626161526
-0.558138191303623 -2.17238949832788 -1.89030934521319
-1.87466502676824 0.227932808682462 0.917748066533991
0.699112856650154 -0.665880830522499 -0.421465461675657
1.66270164781028 0.200166635876165 -1.44332246935371
-0.114945483562291 -0.356517333598552 0.445139114296018
0.583036235716301 -7.835413017398128E-002 -0.172663879424081
-1.02914362201653 -1.37527118317904 -2.37901572838446
-0.359058476571906 0.222088611747288 -0.890251495070311
0.428995031052550 -1.09036507985122 0.423593187902639
-0.681349742370668 0.527284554949706 -0.162308215083388
0.785953448002233 -0.388234610565256 -0.407184076817974
0.564206859160276 -1.29504091586082 -0.717405195718372
4.13973096750115 -0.197943532485998 2.58081477035870
-0.811923277652561 -0.673208666170032 1.21584133661246
-0.442435022239708 -0.455963597934996 -0.272165725776824
0.405938425571572 0.411140837316072 1.02865045845537
-0.521775287766050 0.249559515124875 0.255875986721219
-0.248796402660687 -0.132151995759040 1.12392134845651
-0.571868874750232 0.158822415424576 -0.446424295490689
-0.654818131225645 0.322198535538059 -0.105144622078936
2.86176107166396 0.345440084708721 1.56493935254685
-1.82680402135155 1.64100399568262 -0.902264710172630
0.384106297475502 1.07560286655296 -0.915940665113982
-3.551204776623660E-002 -3.37337393795954 -2.08930326405154
0.328942517323184 1.26690747249379 1.51217072872403
-3.16842788990177 -7.825861089830416E-003 1.14408008555269
-0.273381959497760 -0.172972779290018 -2.244716719408282E-003
-0.394594882728280 6.995502040628708E-002 1.42866163040160
1.73657935407201 0.946287831349314 1.19264122141808
0.527718513818536 0.452936778752216 -0.188120764305430
1.27430332479745 -1.01980804089522 -6.595805963281129E-002
-7.887047513347553E-002 1.06033711966867 0.709240441330865
0.517115114487922 -3.561266870388571E-002 -0.612246887169851
1.19688530419242 -0.890781846321246 -0.955581056698348
0.977179956064333 -0.355889900372194 0.431388640370189
1.99606562479092 1.135461048884843E-002 -3.93546587718605
2.72034791469408 1.28594390556814 1.63907655442727
4.06864071694812 -2.21306142288048 3.50388486826699
-0.561899645295695 -0.905943681035789 -0.288374575511170
-0.265041774187372 -2.42278305648478 -1.78185411488001
1.19499464308978 2.95318548071738 2.96405101693631
-0.699916023779835 0.394624373603205 -0.571711710765198
-0.166283754002657 0.226672271350207 -0.548475372712652
0.820718081204825 0.523826030771204 -1.28314118594264
-2.13616307190482 -0.207963041731122 -1.92599153348492
-0.380038849827679 -0.555316045499032 0.312387726249389
0.730339056249882 0.298974759215363 -6.115606897578842E-002
0.422151193070734 -0.920570292074268 -1.46926305936238
0.786404207746968 1.897551174766629E-002 -1.53885577028326
1.46045714203663 0.881220670519212 -0.832078926975769
-0.491043461041772 -0.369526831173153 -0.386260590450649
-1.08068419341989 1.89394921702759 1.11386068183919
-0.766484372303938 0.219438449968422 0.514381457559452
0.416192941856457 1.19969694099941 -1.37120811983097
1.14949328095126 -0.388814197709737 1.41873002138605
0.617193685005637 -0.392955474852638 -0.105900232704905
0.609860886603056 1.80540810706970 0.481640259891970
-7.387435098898767E-002 -0.520515901081662 0.712905619112247
-0.316275265021763 1.71205150437280 -0.659891824858995
-0.461369629760072 0.808766147363267 -0.136838042898646
-0.385659657182452 -8.327889347758960E-002 -0.848301776994501
-0.310576748550639 -0.760826636667351 -0.403932292959060
-1.81327495213679 -0.211586063137987 -1.14357461290349
-0.127921624337521 1.96597357634923 0.139583621276668
1.72387755871153 1.43304835142699 1.646550825044721E-002
5.921468445383273E-003 -1.55316019524954 0.974488056009717
1.46496611590399 -1.22864492052475 0.605119992367709
1.45902936376246 0.865049736171440 2.45093954542980
0.624407783004276 -0.288384276193663 0.114458652371730
-0.370684136366890 -0.397454421026555 1.12542067905179
0.504269471451024 -0.636085789769006 -0.839602183026107
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-12.2434875672322 -17.8847004534101 6.21639262743985
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-7.05481273933172 -15.1363301566662 3.89842320697163
**************************************************
Configuration num. 370
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.183972607531513
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.79140284465772 0.470363925620269 0.173059052278669
-2.342342238322762E-012 9.75886790503993 0.267930086789347
-8.534576528457257E-014 2.048753699956566E-013 13.8154622803392
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.21574066201281 1.75330043022883 13.8420379571432
3.42746996186328 1.19988831564220 5.56522402308180
1.77325217741403 4.36015399232947 1.32891487982132
3.74581527576354 3.63480772105046 3.60755932367425
0.510500360832559 1.80527072195585 6.80064942043905
3.54580882416060 0.892637136392873 12.1267742809270
1.74971296250925 3.97322764026451 8.53726742328980
3.60227316564025 3.94472630365344 10.7139245864962
1.64046664750423 7.02533562571779 13.7857821030001
3.87479181651444 6.24649885003653 5.14778759567642
1.08764346628267 9.03803039145452 2.28151453475987
3.54237991348894 8.80188938225397 3.96709225847757
1.27511957181071 6.25832068225893 6.80841241758165
3.69513887864817 6.98919836802257 11.5696132659815
0.670794441646995 8.83840507432511 8.19766094766974
3.59151646247628 9.38171526586550 9.41596562955091
6.08420365023061 1.51741643076835 13.7495069873727
8.09122402248406 1.88971421648772 4.77814770106478
5.80203350441993 4.25404343843443 1.36693405991892
8.68484007579026 4.29959416325025 2.54538457722926
6.11662221415921 2.32735148503149 6.99416688544820
8.77053237096519 1.73738466793623 12.2815956405870
6.02504639146524 4.93779429332518 9.03885116159981
8.02591472880579 4.52367765224002 10.9361482656048
5.73846214407597 6.89527452952229 13.7565029359955
8.78974876272914 5.93256348415336 5.22360950246911
5.97110636495605 9.06385341174194 2.26090639884895
8.29097915546236 8.84370831673545 4.13803846858423
6.31563598289106 6.97321628352084 6.77183190012105
8.74379378007338 6.77071692254160 12.4445103648530
6.67873747601454 9.07223251503814 8.57853687629062
8.70816988910002 9.17344406256517 10.7858773583747
0.924199138204584 0.964299736146842 1.47006350824046
3.58219214892512 2.05393254826186 4.13376208728161
1.95444263623365 3.20452570403225 13.9256909010078
3.76293425615015 4.70032007689590 4.78056648424577
5.04540431223651 3.80894742695248 2.65854155916855
2.47715379405569 3.90500896703248 2.68517832243204
2.02520810699040 1.42801273605537 6.28959688096917
9.35119089720672 2.65181998378953 5.67913015226664
9.67556927254798 0.897763444855897 7.69399139652699
3.63628829237846 2.62947358760373 11.8803613707092
0.512272106851583 2.93559339444692 8.10203067822501
3.74108203126264 5.24008850119571 11.6296395549711
4.87263719990251 3.77426998740694 9.73820810018093
2.07172276976574 3.79868881457085 10.1287303698979
2.15966625442040 0.728519496787140 12.9924905794748
9.52569120465111 2.44547774346219 13.4134407493712
2.31537586747317 5.73803704699043 0.655345048323993
3.38181849533241 7.22322870106412 3.89087849388170
1.86883863824838 8.32975874704528 1.01856033381441
3.74315025436178 9.39430448941877 5.47357603467082
4.46603581784129 9.39128167022656 2.76146627401384
1.85321774510578 9.13232706615767 3.74459842315051
2.77324459906750 6.40462808591703 6.39406849635933
0.498412503829576 5.28563295430323 5.77047791557761
3.02462145546500 3.68140363602345 7.56308572424991
3.63261519979297 7.48321747298924 9.99985607385097
0.540597057470001 7.68755265679860 6.90650269615842
3.48530146939174 9.72735519658793 11.1451435177061
5.04685764294355 9.27140336879560 8.79538124500476
2.25808076230683 8.87280273882826 8.42398715197919
2.48570314616356 7.51691215629797 12.5642891651038
2.689421127282520E-002 6.73384775441424 13.4288828231250
6.67234756123251 0.757266391006651 1.32087087049883
7.93491008382910 2.50638916290567 3.20307175348837
5.59957949234944 3.06304375053411 0.340033933232150
8.60585912755558 4.91750227713124 3.99249589323130
0.248755932382229 4.78796910183796 1.72399624052499
7.38786866167448 4.77130809868005 1.57368328772523
6.75348437709314 2.31211670971278 5.40125996703382
4.52477840841398 1.87313439172164 6.55405623175447
6.96848875876379 1.03567670941989 7.58830529594743
8.73387176923911 3.00238743778844 11.1255281092651
6.16264164459965 3.75267250575481 7.70813159645631
9.13837959452481 5.55193632255646 11.5383088332348
1.20033720293937 5.51265471510203 8.32409737481587
7.66977299982541 4.68623379477392 9.42365275247971
7.26694208572777 1.38930069748119 12.7128727650009
4.73871384142179 0.855169204177937 13.1835894360583
5.08959468384561 5.57251291702571 0.637297471169208
8.92743760597077 7.41136069132976 4.55324287092339
5.97774812923170 7.97991289691601 1.10902124926663
8.26891022855141 10.0098838290312 5.26721617066637
9.33962636275573 9.10992230211798 2.83312766115647
6.71068184301717 8.69930026389298 3.57588680190675
7.52781865084545 5.99595229366295 6.34273866125967
5.28632341793773 6.88179738117706 5.47171413065065
5.61319928504230 6.27124629971766 8.03296996820073
8.21444798259443 7.90130317430925 11.6057700607517
6.58023676173352 8.50582878641608 6.95945796677925
9.34221347689138 10.1971897009385 11.9651254069825
0.122215508944654 8.21397764345376 9.68437699365594
7.35417614291185 9.73748022654892 10.1744333487105
7.38076057763727 6.41947404716870 13.4876257170547
4.97832967201921 7.53184169781657 12.5397158337731
7.14625687630240 7.67218950648278 9.18960524153725
7.54533456074174 2.68291171610052 10.9774035402263
9.45179721839294 3.26469367939331 1.90468064730741
0.402596656793161 1.87959671102901 2.06780070930988
3.26875331069132 1.20532702553946 8.95527515835546
3.85288758281297 3.03374197584708 7.95983883085741
4.25020182674230 3.02113158571388 12.6438631786118
7.61902477961608 5.71272464481707 0.452953428096300
6.92303734413744 4.22688594710639 11.9918589181850
5.76769011137750 5.93005888313984 10.2310066147969
==================================================
Total energy (eV)
--------------------------------------------------
-766.327438616350
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.70915905363845 -0.332508548347022 -0.520562990160366
1.68429313618374 1.74039262665085 0.616294940885805
-1.40603085961320 1.23667830824542 -0.292216639585298
0.329145404135251 -2.69535787219456 1.39753850466194
-0.323519560355584 6.015028024900582E-002 0.932914189699082
-1.37520107454033 -0.330108027965706 -0.273949102906200
-0.957029747878898 6.811576447423480E-002 -2.05259368277022
-0.533391861190751 0.415763924145084 -1.22094389080016
-1.23132428791303 0.578279474798701 1.49530143823434
-2.12125782757384 1.16036665730101 1.48901644053237
-0.597428762803023 -9.078953388977840E-002 2.00158928203957
-2.43219894761876 1.14630758431160 0.414446184393467
-1.17417763487824 -0.593985701518238 2.11401482509542
0.121362984880838 -0.414613717116349 -2.82725354382072
1.16161709295182 -2.38768081182859 -0.643045492405309
-1.91983739055652 -0.325423341392722 -0.332296505074042
-0.124948303456472 -0.834171338605769 4.13297975946863
2.11846635804091 1.42707743317309 -1.36594350572688
0.119009783159733 1.92104554836221 0.276517906868005
0.576114996911644 -1.48159210484675 0.842329737370953
0.278664223921333 -3.08444312674167 -1.89776216894246
-1.49797963659123 -0.237615615692476 -0.963208900001881
-1.59468711074896 0.610146958943499 -1.93980994965800
-0.364728343813116 1.36954474545512 0.983454490241300
0.152457002692180 0.168536555291798 1.62651721745202
0.143728142657531 1.17379725917316 2.11759886621476
-0.191644423137217 3.49597355346336 -1.33959669486510
0.634031293683117 -0.548401409217188 -0.440098532339099
-1.17180263796497 -1.74568461990076 -0.722435713707357
1.34910721953819 -1.050975026246365E-002 4.21251432424026
-0.986704595088601 2.46614922599926 -5.880193977444759E-002
-0.422092338789459 1.01922207124627 -1.01929758089791
-3.139314967684538E-002 1.11898033523708 1.14106017862764
-0.132334946515727 1.26669997857867 -0.424161685686146
-0.563805510874810 -7.165490599478928E-002 1.44122431881183
0.511335953418098 -0.454334198675090 -0.118244990753045
0.211860841077625 6.135856268128899E-002 0.963138502679797
-0.787259856910100 -3.487526968325870E-002 -1.07679434154620
-1.53720978490799 6.261681869783151E-002 -0.134956893412353
1.228378649095584E-002 -0.659911147636687 -2.482807820510222E-002
0.743848976795137 0.365503342616348 -4.781799938657855E-002
1.79369088709777 1.37773596841612 0.986348215347675
0.510253016007581 -0.955713323073967 -1.47256719583157
-0.226502727657011 2.15887738790153 1.10491269668577
-0.236383774379391 -0.117404145649348 0.596219179702821
1.05555993244741 -0.393115162616930 0.883469078228120
-0.593708934195255 1.02768623225807 2.089942916462202E-002
1.55489561661482 1.13555129571565 1.96561761001318
0.424368849564339 -0.499467673723991 0.105764246734437
0.722003831293285 -2.17836989972908 5.537617324383270E-002
-1.70797174817494 -0.441264932611734 0.893204182109095
0.234767951338805 0.199293614042258 -0.693978035079420
-0.863391355763761 6.712050299215411E-002 -7.138845147685509E-002
0.967048105442877 0.603088492593342 -2.26600942791392
2.89545084927791 0.342726836454712 -1.69755759797913
-1.72199496363607 -0.723928252301463 -1.06870365729585
2.41284786274308 -1.38575485270057 2.11197612761700
-3.282687041638086E-002 0.279230414993107 2.70460004164310
-0.867832356447078 1.84164457957312 1.80599088276410
0.427347470919704 0.195855181707745 0.253873908467639
0.681407359071131 -0.124278026798416 0.412336054822638
1.28368834186343 0.958910220233929 0.812992589426099
0.332292944733859 -0.346377747188393 -1.77424183985414
0.903714902909691 -9.407255561669462E-003 -0.509631243002896
-2.02235502528102 -1.03839912312312 -1.06338965664517
1.62807517875383 0.599675174591848 0.763923105367440
0.626949924562631 -1.89254288609607 -2.39989454993131
-0.455022387513061 0.437671333341507 1.25536202769830
-1.42248163243096 -0.515727536542371 3.310849987851675E-002
-0.173941105875098 -0.379474704163169 -0.433131218857256
-3.26043027645422 1.74536954373541 2.64300651940007
1.22916665374474 -1.816176508957824E-002 0.825439700570462
-0.896830814812378 -7.588004225680274E-002 1.17419152569346
-3.69909462741317 -2.50516433801470 -1.02918133872496
-9.713554130775592E-002 0.408376736827313 0.394457731566867
0.216056779984689 -1.88361858831008 -0.280200342850274
0.300738136053753 -0.213354984497260 -0.741679858338351
4.297071012250939E-002 -0.196707014264388 -0.275298831566252
-1.612611722609086E-002 1.05879590542634 -1.33213566822157
0.668672873223513 -0.688457131181966 0.182088713919584
0.845788052320468 -0.567411592494070 -3.329778236895898E-002
-1.00572043490282 0.731628208949349 3.863296699464584E-002
2.999268482315323E-002 -0.753850380071307 -0.902169015289376
0.801449216676598 2.993122596242859E-002 -1.56927381041020
2.606605887952338E-002 0.632086398238443 -0.686431232731476
2.93667530994166 -0.737544674404458 1.64957966872787
2.80395585400519 -0.776779928392441 -1.76784429855158
0.635135192657910 -0.286268279673954 0.215197292494346
9.069457362375645E-002 -1.83354031172622 0.967148802905005
-1.53996717734255 1.31214140226229 -0.488722276873906
1.16396833156130 0.987308385756271 0.417364991363177
1.22813326710205 -1.66954754789253 -1.31964822477315
8.118938127428488E-002 0.681148018864203 -1.47399065564311
-7.487932434374299E-002 1.08958025413073 -0.797800503436921
0.631479319184094 -1.00121694991820 -0.247802432107782
4.989156398866190E-003 -0.583931385489818 -0.993513278048500
2.189130268796161E-002 1.14118527093435 -0.700437571980965
2.96131728753851 5.217392822884235E-002 -0.479604148660340
1.35613730285382 -1.95021677879999 -0.569529149045421
-0.375197698634568 -1.25151988458054 -1.00782254470925
0.253533774813057 -1.17015593116301 2.803974179862986E-002
-3.17980000152693 2.11419093085495 -1.71794701414722
-1.31300289716677 -0.724173003631934 -1.04763764134009
-0.322792904146405 0.370570790864387 -3.685317122582624E-002
0.403996723434367 0.466462625705064 -0.806071810477555
0.470253633639849 -0.716701081941153 1.370929457451524E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-17.8383715028217 -23.9466283011646 -22.5653738503217
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-17.2497031164915 4.771634526420550E-002 -5.50159457982304
**************************************************
Configuration num. 371
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.183972607531513
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.80493629946792 0.502329659179821 0.181520350270194
-2.340277805068215E-012 9.77273224743640 0.252291671551524
-8.667172760973554E-014 2.122519356133644E-013 13.8162902127024
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.34142106202421 1.74720654106979 13.8508631745112
3.46337448275438 1.27077860926628 5.63390003356624
1.72111928490969 4.41287709863135 1.35786090022237
3.71670367063250 3.61624234075261 3.63600283717532
0.451610455239917 1.69615153941953 6.83764892624858
3.52560987216994 0.829991810740355 12.1048952654614
1.75341516094935 3.97578083397364 8.47309355661244
3.61850265881983 3.98032952489835 10.6585901038182
1.65422942969103 7.10907664965634 13.8058910038204
3.79059851809951 6.32537305246179 5.11222964786429
1.06897539907300 8.99477544458204 2.33133724679090
3.49386369410893 8.78755145001957 3.94811496508413
1.25746976883260 6.24281005277516 6.82141471663556
3.69578320860056 7.00602754745364 11.5237450517500
0.658125985359590 8.73927366201633 8.11480885580907
3.37931833031960 9.30478497630278 9.43992219591302
6.09051342633284 1.55242661967251 13.8246841224139
8.12728762221039 2.07550028659547 4.69659380022800
5.85919489053187 4.23566585138202 1.37777651928614
8.65760369387227 4.15802679818327 2.62445569473543
6.07402676640835 2.19476342930986 7.02785344914621
8.77992848616997 1.63106262750313 12.3165323187694
5.95311773060408 4.94653149057852 8.92266700582124
8.10098586370861 4.72035778348392 10.9766506496543
5.68131312120140 6.90664762101833 13.8620194079723
8.81805474289201 6.04330100689550 5.25793979923702
5.91891351830166 9.17969646866037 2.22693304092280
8.34696548959111 8.93031010723766 4.01382534073569
6.26651700404584 6.96439256679059 6.83859116628445
8.75039016077369 6.77411965472332 12.5485238587996
6.59954586685101 9.27531609046090 8.47505773664628
8.70927233506475 9.25614294934605 10.7322080936072
0.956551624183899 0.902817715038431 1.57594641279660
3.43350850983931 2.14258436093379 4.28359353884905
1.92415624814692 3.25778446475582 0.214217143998673
3.63321709551213 4.68474077083726 4.81744801305987
5.05898661797679 3.80476239380730 2.77806739812118
2.51571703321234 3.77620471832286 2.57867247885140
1.92564415670371 1.33363116689704 6.29635265613855
9.41359194724445 2.65435952959885 5.67882296065581
9.66920948753886 0.877896209682287 7.66725463759701
3.67640641972986 2.66861231552529 11.8103347728619
0.625276849725715 2.89808188436300 7.91924795232950
3.85749702446036 5.32215738495572 11.7181926774671
4.87464147372659 3.88244838413618 9.71843182199419
2.06456777929895 3.88325937847862 10.1003718802643
2.19911943295789 0.722533387112021 12.9656387553641
9.70120138661269 2.47876789128437 13.4077208083885
2.32746335832073 5.72762565863233 0.618452630440144
3.46797288860045 7.15105267632378 3.75454966724216
1.87796017402827 8.33346725301464 1.10985177894617
3.68087051459417 9.44905535848750 5.52632460529441
4.37810324087248 9.55840199588848 2.80840173925114
1.97377557391251 9.09454729354035 3.57486100978087
2.89330330089550 6.46521514410942 6.41949262318249
0.483179656693959 5.32020241400994 5.71108631543671
3.03006121459350 3.84001428690160 7.60664711696669
3.68811238876477 7.40435758129731 10.0377684410268
0.498037058050038 7.71211634498698 6.88084936897812
3.49817729581101 9.61965978235420 11.1439516711073
5.01417910133691 9.20864024060101 8.98475428088514
2.27904423458199 8.85387479772616 8.45532706181848
2.48154031177475 7.44167954782534 12.5316068383635
2.033155729041707E-002 6.83848729767490 13.5093666212425
6.56568799586701 0.703941814771469 1.26332235454820
8.13627850214730 2.62582737390363 3.13041599892767
5.58933566084240 3.05872010176524 0.301362447815592
8.63474732314638 4.95704106988385 4.11970968585720
0.103462112576931 4.69328724697818 1.77887045068872
7.41664786014524 4.59384215819889 1.50832110401530
6.73771345795212 2.39339524985309 5.49807006058609
4.51004787342751 1.98161242374557 6.66509266482168
6.94438163170886 0.989473374240926 7.67246121740973
8.57780814004855 2.86993967637218 11.1110182829413
6.19361049530502 3.68599910485203 7.65970723635635
9.42914033355583 5.57925124046041 11.6017076086050
1.10497334550585 5.50197473249086 8.25900070499773
7.72649150262877 4.53499276428327 9.44956713393423
7.22995243108388 1.39354956505671 12.6544591379466
4.78948478789618 0.912399515806595 13.1974787792342
5.19085317238808 5.62687812323358 0.789382353691592
8.89533227213104 7.47612310942246 4.59967043921887
6.05305597134190 8.05078871413158 1.04994618688522
8.46663411584845 0.472180751928906 4.73537386774050
9.38799208054922 9.09897939518684 2.68969603085294
6.87341868994446 8.68059461584439 3.50526512742991
7.69161984370067 6.00929179826836 6.41818904640929
5.29138936924279 6.85607912859793 5.50197789418992
5.47522862196141 6.18104733660039 7.97039600565701
8.02500017598910 7.96426727161105 11.6541592455525
6.62006101733454 8.57178152120522 6.96844827776259
9.64972993333808 10.1872526952614 11.8035549319555
5.472628959226238E-002 8.30575029334510 9.50367566338399
7.26623274298746 9.68407453502345 10.1163537683124
7.40229178494711 6.43244248552760 13.5351397479862
4.96570474701953 7.49447366607621 12.4900727477353
7.43721475817726 7.82405737538148 8.73478260260590
8.72085482379877 2.36974167161483 10.1921616622960
0.115282721604653 2.60166622479014 2.19722437681703
0.456183146678879 1.61160676048616 2.22122134336588
3.26349732069050 1.07282686248577 8.88783502279748
4.22754056276216 1.84550801115489 7.45689516743634
4.07461554525092 2.96522813671396 12.6907299705409
7.69086186730373 5.81749106095965 0.531209054111620
6.93677904879943 5.08694880209932 11.7668427991421
5.92634984725481 5.73914100832221 10.0847826109039
==================================================
Total energy (eV)
--------------------------------------------------
-764.241247564536
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.148647563388113 0.434556164490060 2.29702738771307
-5.60543823825592 -1.24774214099734 -1.45588717731333
-2.58113293621517 0.687889576275256 0.452921942553289
-0.940229442694548 0.194784892992703 0.965913322101428
0.545436750628054 2.61990296632443 -1.21123013551533
2.45057680257682 1.19240513895674 -9.388503780977077E-002
0.413231137683014 0.557546498265886 -1.96770332638514
-1.03775730955151 2.84372453904073 0.437773924253974
-1.09107159618189 -1.08824883912780 1.58099183880362
1.66752350993810 -2.73436854681891 1.91888573307326
0.463494432998130 1.56175719266446 -2.36256614812861
0.196736289396097 0.537553697125329 1.75737690433884
1.13006498794454 -0.900870828311983 -2.936852184898809E-004
0.812598951067431 -2.54371577511292 0.877720419113786
1.28832646858763 1.05572536096424 -1.04503152582958
6.01081800185300 3.373542151577497E-002 1.31213611391597
0.472672923925436 -0.553789673416402 -1.30499552822522
1.14540070077195 1.01987108830166 2.28114659481006
-2.74066425656778 0.198651402014394 2.07700734601246
3.31282664950059 0.693529923513780 2.03497067435675
7.02164834663523 3.67511355073473 -0.398455929980533
1.30206069566242 1.02287392533256 -1.12707497238184
1.11546536815092 -2.88629842270313 -0.571594748985950
0.634887843896655 -1.27568543116126 -2.05252266501923
0.364520336702505 1.67231187560235 -3.80341603019044
-0.270508349428598 -0.483490879903250 1.69257893526070
3.541372132555301E-002 -0.815057933006876 1.60934839933230
2.58899557001973 -1.51237549322164 1.47624629056874
2.10187651153502 -0.327845195433830 -1.88945553330538
1.07102856711340 3.01260739007118 -0.289916274914127
-5.866769574570932E-002 -3.38891195094210 2.95796599386531
-2.38811177481387 -2.25062588394297 -0.674063564935498
1.63892496370006 -1.12280283041288 -2.05348301838806
1.13233266915046 6.861558555236985E-002 -0.448971563809504
2.466755702569400E-002 -1.92521923492247 -0.641525254223220
0.652766421196954 1.21163500717869 -0.488088652986229
2.38170979556607 0.304692041114540 -1.96111803786199
-0.151349009894811 0.372919273088908 0.136747594561642
3.43877921786296 -0.559737913654179 -1.12589112909457
-1.38558963235818 -0.409747823286193 -0.816463921191425
0.176030660458584 -1.85908666840974 1.00305147773447
0.308702682603686 -1.06228706640454 0.966115645687330
-1.21067416470605 -0.673225427734623 0.832506913532542
-0.936799252064726 -1.36426915899656 -1.06010134048325
-0.211222994295383 -1.10531459513815 0.122980681414102
0.875202506242949 -0.478136673241048 1.25914204649967
-0.911342825881041 0.325182343136409 0.836849129115528
-2.28289461850437 -1.16747642409261 -1.19556606429458
-0.653331355449364 0.573849841329997 0.544131108579692
0.278303137652035 0.956800023417187 -0.138319751238722
-0.615510415445442 -1.32752976166087 -1.07844055474173
0.721440416593871 -5.757581845709648E-002 -1.89224397095674
2.13719962360943 -0.852490740951687 -0.708759668221914
-0.367415878093671 0.775169489916296 1.90049128467115
-2.68515903637060 0.965061601338862 0.320262311450903
0.969219235382504 0.176795388606115 0.185030314509666
0.848304975098187 -0.538731169082703 -0.180622506491007
-1.19955580873841 1.73788187149157 -1.18608546331859
0.320605082527405 -0.264404494298984 8.654306126953791E-002
-0.260861524515497 0.859306325466376 0.598598343644520
-0.574680454977046 0.715234307086204 -0.745981224709677
-3.40875072700662 -0.869539567692723 -2.13272736879785
-0.472003983799335 0.770239367954440 -1.13686686289915
0.452175121138060 -0.129650815459270 -0.793883101650448
0.263938012085314 0.525045256544945 1.00502196599492
-1.83813728356767 -0.364237866673790 1.34764496618571
0.471286324524450 0.405647355334646 -0.316569102523708
-1.19146335592340 -1.88208823684423 -2.57081433341265
0.722859636800307 7.997715905728864E-002 -1.14007345464802
1.64165519594772 -0.158429032260201 0.831854544316572
-0.493584750693886 -0.485194588969254 -0.593970005786187
2.31798237704883 5.902802578327037E-002 -8.05988637389071
-1.21581878115549 2.47579592045835 -0.608141623314620
0.895199864231601 -0.968293264785625 -1.33818511566200
-0.395483142253159 -0.706021048920439 0.397645835306344
-1.99447136732297 -0.393696023155499 0.664493461417520
-0.288087790124611 0.327824937026243 0.364811878825186
-0.214799098017597 0.533729058285968 -0.397620296141683
0.319121485905526 0.195051607030188 1.15045616621579
-2.40535460730603 -1.55103127749288 -1.56919890460081
-0.496417806161083 -2.18162270618738 0.774400603041867
-0.708620213694142 3.98108073774964 -1.49093759306935
-0.617538233284215 1.45683659241162 1.67293964842935
-0.136726704560739 -1.21614516108053 -1.36526020968872
-2.38042018196921 -0.391461970074952 0.733517574321572
-2.71878472876283 0.656847125915212 -2.16965736025532
-1.89655191861798 1.28215032677726 0.455748713823967
-0.346614062796767 -0.249544156099589 -0.707641770530087
7.028703788123590E-002 -0.302693505306465 -0.118467206009926
2.39881976503445 -0.560397029051082 0.627690412879217
-1.08652893430150 -1.04025975198047 -2.29921397222152
-2.21604883412279 1.37312153815133 0.867346939305772
-1.08588816544632 -0.832966510765390 1.99717692343962
1.77356225926837 1.57692524609416 0.583016140542477
0.252878544452505 -1.12962142896319 1.15652175528390
1.82338538887445 -0.703024650207246 2.34239599189975
-0.325728316854714 1.01371669774189 0.717243382201400
-0.662156975024179 1.91322105615573 1.45763185399639
-0.118215204963189 0.937883226479438 0.152426839507975
-0.233569003856279 1.18236182954333 -0.289524978828489
-0.165286380206564 -0.378044867507846 0.232879256456489
-5.19855048881461 -0.872900795892923 10.3841215913045
-0.327942906863774 0.177156214649353 -0.868374244992628
-0.504712387647277 0.293471157630831 -0.593103806968780
-0.133862781006841 -0.540558545103872 0.536083535027726
0.134199843886806 1.40555203996086 1.55944640456082
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-17.9974664744782 -29.7678630523006 0.260833394079758
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
5.13536324102944 -18.4673147551207 -9.23417859790069
**************************************************
Configuration num. 372
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.183972607531513
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.80910157417220 0.514897456730884 0.185568932012959
-2.347253729103655E-012 9.77710738166632 0.242172963302352
-8.694064379647918E-014 2.137900372782169E-013 13.8134959490881
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.36884356683339 1.74243310205044 13.8668749873175
3.41572900940299 1.25829356494145 5.63970297904326
1.66629801426109 4.43857416202391 1.37351099007113
3.71902697350617 3.60860301179745 3.62783613241369
0.459843235081574 1.73841837768095 6.81120147012847
3.54389821686164 0.805743863539772 12.0779497915820
1.73930994260057 3.97835928785114 8.39738192036047
3.64652152452971 4.04456355447257 10.6992815080120
1.58451550878002 7.13262896913635 13.7837066800094
3.80885232304867 6.28635108175533 5.12981524319377
1.09103720795645 9.01639759735875 2.32278298448906
3.44609625599927 8.81610797680925 3.95339962859128
1.27072988773150 6.21764209652633 6.82657770362050
3.71167125675002 6.98857393210682 11.5167093161607
0.650514798498726 8.69856615580749 8.09780802904470
3.37082454671905 9.34492889118450 9.42653654894151
6.12068916507971 1.54530152776740 13.8276055382084
8.14396671472470 2.12014234520906 4.73367455663302
5.86309724890130 4.19478037071394 1.43584203114116
8.68313939576488 4.13014063206468 2.67149543003846
6.15510733932833 2.27178033558513 7.03245117332089
8.78896474617884 1.63582464036184 12.2915992124029
5.92039881227139 4.88077882433784 8.88667606814089
8.10606988904319 4.71644970685720 10.9484598856016
5.64965263039244 6.92546011008060 13.8678002565911
8.86164686782711 6.05707971851712 5.21713359989760
5.91430697082629 9.18308798373484 2.23705834130884
8.38761320836805 8.92881850116389 3.97774296391651
6.26986855774850 6.97776181502770 6.81341088573324
8.79910802257232 6.80916667054670 12.5666593049804
6.61729843932675 9.27485788411783 8.50748852476471
8.70656668070237 9.28937865997623 10.7000008595236
1.03476247021411 0.896452364835689 1.57802367757568
3.44413449392479 2.14713465889093 4.34305624545441
1.85787310538899 3.22173366410287 0.191898132025733
3.65790983559632 4.67941107990815 4.80372698383902
5.13691830768016 3.79581157060464 2.80200300085701
2.53119819860769 3.73718723004213 2.52782385649905
1.95003788017988 1.26354346463601 6.26924938272511
9.39606067046645 2.64791052886936 5.67112706149167
9.63979831049777 0.885682723613057 7.66591069134783
3.64767024124029 2.61044861674055 11.7816862521893
0.614209719501630 2.87175171044661 7.96215970241478
3.88772452541163 5.32247581931312 11.6826181729705
4.84877910892140 3.86373089194868 9.70094441224698
2.05164946287207 3.88662751159416 10.1000299303932
2.19595325193515 0.673944292142847 13.0333067774612
9.71768658207563 2.42206356173454 13.3346512495883
2.38209509939877 5.78729954409512 0.653175694431374
3.49518659817943 7.20954725016536 3.70874963633001
1.81457177524830 8.32099048686279 1.07342183364527
3.66302792918109 9.45153415332996 5.49672058217232
4.34281290421041 9.57986556597875 2.81359196851302
1.93058228351428 9.17431977792828 3.61652289925379
2.83278722218292 6.50836975067617 6.42468777632577
0.590802747042056 5.33166959274885 5.70378483949034
2.99385384027074 3.90249389681526 7.55305940965400
3.76842773200775 7.47464670493989 10.0148337878978
0.541163129954161 7.66995193280633 6.82647717496314
3.49030102920630 9.61637747844328 11.1389466062901
5.00508429329116 9.20791165828854 9.00087998024141
2.23302169625836 8.81549729966571 8.39785302358288
2.45448694756238 7.45070523930573 12.4850368269802
9.75435885184833 7.42540357136064 13.7050173704778
6.51212883389168 0.696135286036155 1.29350153265149
8.15504363315045 2.61241515198834 3.16472752812100
5.64334546741188 3.12761497890975 0.274305552679897
8.59455407631718 4.94934174166236 4.10831838371950
7.426246097712928E-002 4.66217623309601 1.70797057523153
7.49582698393647 4.55150979102818 1.56361845261028
6.77169698494461 2.46649521036389 5.44585186746250
4.45967611610889 1.93722028505863 6.73524451719292
6.86800743423848 1.03009950280281 7.72684617911660
8.58427347486532 2.84915508915966 11.0731440851440
6.18803410424936 3.63027453727939 7.67090403616460
9.45805317143749 5.61172688884048 11.6468352269163
1.07596675831649 5.56013802508974 8.27884820414717
7.75043379878268 4.57085907189570 9.39392139446721
7.21977253983267 1.35304909329245 12.7130582052107
4.73874661923960 0.866627875057500 13.1744852529841
5.23527129010831 5.61340534039846 0.875352033945453
8.87091053799813 7.51209682910736 4.60029182625039
6.05761791745304 8.13907637647905 1.05380549712882
8.58172708474376 0.504020066912933 4.60745310066175
9.35456928713460 9.09522754455774 2.65687533219942
6.86075467281568 8.72030599495277 3.39814661289109
7.68620807176621 6.06412385969819 6.47107754579450
5.29473647365168 6.84824003077446 5.49630210507092
5.37468159208248 6.18538079944851 7.89559174749441
8.01542144951465 7.92593280374549 11.6753724447316
6.58995759595015 8.56993628757215 6.92034499785760
9.63506669990583 10.2055928069309 11.7524156973826
2.907907540554611E-002 8.33144097241388 9.50441877538657
7.31710932269217 9.73931231858083 10.0903769716659
7.45103898608518 6.39919260987638 13.5755333012035
5.02581308106911 7.46801821424426 12.4779896451444
7.34186701773467 7.97075861536378 8.82950373224613
8.95777034610958 2.82449288281870 10.1293408542087
0.111089836089717 2.85439262177564 2.15187345074561
0.394544164591714 1.59590442190499 2.06134211846057
3.39119061262765 1.04799622707594 8.85507510147520
4.11854072443628 0.734411482281572 8.41676049401915
4.16292608778468 2.97627727677791 12.5781088410666
7.68028325447502 5.71008528835449 0.399519350931535
7.13228511219490 5.04960999159690 11.9652067664928
5.86743882063028 6.04904331363344 10.0708973958820
==================================================
Total energy (eV)
--------------------------------------------------
-765.607179336253
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.72436610990625 -0.818528935709414 0.904646378651973
0.922505355146990 0.216971451950416 2.49843672718990
-0.770407487636130 0.526385302357065 -1.03623508955209
-0.284398722478015 -1.11709416589832 0.951760251433740
1.04595489507069 -0.783931322141416 -1.05288606860491
5.935852532789308E-002 2.59864222838747 3.47649313888061
0.136922739717802 2.02085457476397 1.01205857688781
-3.31545549731497 0.459894772212572 -1.57272051565570
0.368081555111894 -1.69938131255812 1.13778225209847
0.398276146690203 -0.186874499883905 0.993275861307700
-1.74541427411656 0.413690175669825 -1.38350978976842
1.34607292629523 0.756603425727772 1.83768720092153
1.57870920046738 1.574108819702691E-002 0.470857116124255
0.852852435584322 -0.998685781327164 -0.137261659923923
-0.997207140036622 1.62407200698980 -2.58236914920111
3.47469015045347 -7.11846132772939 1.58493082958045
-2.78474497891254 -0.206387140415899 -0.133847460481044
1.36844295002449 -1.08362580076262 0.183774521548026
0.744102865465204 1.92509663126765 1.42962791223933
1.79862379523723 0.551586192887260 0.593879704062025
-2.33690787247644 -2.59982901394861 -3.85664956178185
7.954069004935656E-002 8.179349249520289E-002 -1.65425425128245
0.693722215283996 1.21623895797259 -0.268294342299176
1.07183995330488 -6.870351627662019E-002 -0.772283009619187
2.05376724266254 0.906271900731827 -0.325478514159691
-0.427864634611389 -0.497722283668572 3.73080778299247
-2.60308461623788 0.364934384496104 1.54560921325363
-0.312140331691916 -0.383869905025473 0.624696007047027
1.18527081892734 -0.894884471392199 -1.39734738198719
-1.02407574527266 1.68747174282942 -0.715076392324616
0.500143638532808 -1.56018122259607 0.185522282340681
-2.51234150995125 -2.85005853442822 1.03395562660763
5.223673436761750E-002 0.931248986258420 -1.53838607339824
0.677103296743284 1.88435795838717 -3.05089985690752
0.700617911615662 1.11992533175619 0.473748296979715
0.368125326814612 1.30968107049453 -0.472621956829023
4.401459074284944E-002 -0.441313588135741 4.755941875938478E-002
0.144651610542793 0.576732620539223 0.332943199093905
-1.38023988575094 0.311447063249691 0.633987597452379
-6.058415824112130E-002 0.488091924910848 0.279400762626607
1.30526561712673 -1.12891600046299 0.482026844139987
0.847710651711223 0.560549179040038 0.527593116931640
-1.47785421260834 -0.711518276544504 0.596239196942980
-0.796732750810261 -0.465965258921823 7.476600700694093E-002
0.291383278276497 -0.757340243372706 0.346708569191799
1.81114733030259 -0.283084705407243 0.538359436225323
1.12468968002549 8.809109221897352E-002 -1.15020179498110
-0.797513330462428 -0.633819245155836 0.451670182880918
-2.08613499397109 -0.289209432568007 0.357260757301375
0.252895374133831 -1.07087860353304 1.65011197954302
-0.280608591016053 -0.477008870962422 -0.354530369824846
0.496075198344898 -0.668736075612047 -1.81149580047592
2.37387797158831 -0.844703749806004 -1.01490284178959
-1.07572001022592 0.356047530055119 0.968252150313127
7.542908623206673E-002 0.538819622650333 -1.18160565213927
-2.40481185553062 -1.00764586519614 -2.23977387566216
1.42917509811683 -0.202100542768013 -0.907001965013955
-1.71287994224564 0.878885379782281 0.500513826652356
-0.624145063593794 1.43659369206989 1.20848379093144
-0.756739027133437 0.537975137541984 -2.49756271321476
-1.48559088212909 1.69406492836795 -0.701306937536679
1.09969442738398 1.45640423194035 0.896675792873841
-0.479762424201185 0.207049244108298 -0.651000700288748
2.28203591812983 0.260436424071832 0.134311763575413
0.594474555695062 2.30904725574804 4.092811183231557E-002
-1.24536685117191 -0.164731446780922 0.934664887609851
0.369671484232832 -2.20297848170601 -1.43405946632966
-0.478658901357855 -0.700271957335547 -0.936696105630804
1.04749594633823 2.00498319368936 -0.780301775708732
-1.17754880466941 -0.553398199347845 9.774594521836124E-003
-1.05988371190729 -0.431741140735350 1.00620876967681
1.55212734450015 -1.79536761936970 -4.733489469910005E-002
-3.883571198953594E-002 0.720348982330423 -0.149042681120590
0.339046218750471 1.57707956276134 -0.803968854434600
0.365890202655667 4.67281048581451 2.80357083316262
-1.99155252565823 -1.09690740065757 -0.262396322588656
-0.210711068866334 -1.09006060898396 0.909104815478696
-0.398102928674469 0.424002214095663 0.680992088450492
2.78359626906708 0.512445506864503 -1.01214604416595
0.669921087236076 -0.243614815390202 -0.175501525742882
-0.325439641541319 -0.208496159275898 -0.343643138839316
-0.277363814073256 2.33779716078789 -0.988835046814961
-1.24378286752748 -1.87727333981319 -1.51937600685195
-0.749399529025058 -0.440233214811369 -0.162473840872429
0.779753157592425 0.189373551721116 -0.537528199861911
1.00718857398606 -0.150772493406771 1.45684897398924
0.400151216507867 0.589296373154708 -1.30616932887826
-0.583651869722497 -0.421031980785973 -1.23961606407032
1.19393898261055 -1.67361902937015 0.947852824612493
2.31822545194359 1.07448813358026 -0.563224469175128
-0.627831400780395 0.110396829580659 -0.177631173920567
-1.98381937261036 1.22527039361023 1.10684316562816
2.399689427735159E-002 -1.44569864225499 0.703345161637498
0.442519784623113 1.70107992731588 0.746723114337851
-1.02251570280578 1.07444188777383 -1.29979711537352
0.255495594230674 -0.600280249346433 1.26196226932989
-5.817176208265751E-002 -5.963422493547561E-002 0.356937876529775
-0.376889869519099 -0.657568177176015 0.707236271787731
0.836402021373189 -2.08760913457266 -5.473720526016169E-002
5.715574443953545E-002 0.647146541505410 0.231222723888655
-0.357049276516639 1.43388003451654 -0.541834735633179
0.764085914063864 1.22492157224947 -0.497114131090019
-0.541209417385022 -0.577588209564759 -0.436134886563482
0.252874717799644 -1.28593634056875 1.66460614288166
-0.613945147187067 -0.782768563965133 2.517879254976152E-003
0.489998385068716 -1.39009275183815 -0.509074208790283
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-42.7695060993739 -14.9064623633331 -11.9621386503994
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.81442027520099 -8.33403248966663 -9.67794630151658
**************************************************
Configuration num. 373
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.187673695216249
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.81893247865103 0.536539901431070 0.198475581895483
-2.340634750435012E-012 9.78377685247436 0.207936729124051
-8.643150103641035E-014 2.142545037991890E-013 13.8008437827535
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.38092842849831 1.71165150034206 13.7965633020561
3.46923033188991 1.22039258745362 5.76766847081290
1.67953923197290 4.46151848484671 1.32746526912308
3.76958211402659 3.52459748811142 3.56230087848098
0.499839740261668 1.73004896048665 6.83741915918999
3.58564117757274 0.823897583766150 12.0875174479081
1.80977724304442 4.04036651576037 8.36193471182908
3.61148250267271 4.01426630694365 10.6897835678958
1.56041320889347 6.99402159493575 13.8040559392727
3.82605951070073 6.21041608855763 5.15828690343017
1.05456324597815 9.07292691374697 2.18805177961414
3.38331891447940 8.85302346148447 3.94193392976925
1.32011491216759 6.14994864638575 6.77927655112047
3.79099168704393 6.90649902528477 11.5215920648308
0.640586889932235 8.67458140424848 8.05117250637199
3.39144820284629 9.17171883912370 9.50893845949944
6.06592138565340 1.47583106395578 13.7904501895428
8.24369961510525 2.11418246836214 4.75831113389753
5.93339852765336 4.21624895798659 1.48418334305399
8.81722607990251 4.15547078982221 2.71198996928012
6.11008870271292 2.30663058975291 6.91858726169722
8.73110842974440 1.70636491146864 12.2212224875329
5.87977962179076 4.83978423614231 8.85958491371810
8.12517210052804 4.70852975907103 10.8742132674299
5.72796508597993 6.94389300315139 13.8450878281932
8.88246431728151 6.12980346140802 5.20921457059995
5.88544855214452 9.18609504392489 2.25474525394999
8.40645459237839 8.99081393802842 3.89480361223384
6.30009187304164 6.89006361419362 6.73759225275896
8.74156224804169 6.91116510772765 12.5637808858475
6.72413789731731 9.21525422782451 8.54069819616927
8.70388400053789 9.21507513657092 10.7546227251184
1.15047502551783 0.974473606532753 1.40021294895553
3.47530757666069 2.09223606777297 4.35924435496431
1.85642422318697 3.24047165460400 0.165363512546603
3.51486762715001 4.68658744350446 4.71585064710681
5.28776167558500 3.68944577806622 2.87718988248999
2.55356681163238 3.81945196069142 2.52143759157811
1.98949203935800 1.29578528018160 6.40814469044381
9.46261478920458 2.67870485550720 5.76720499442013
9.77029706054888 0.799751632698585 7.55982604440468
3.73604089314288 2.59723465415368 11.7544927540375
0.516408344373360 2.90280808117830 8.01055276520327
3.75940664126061 5.22843000635308 11.7596800618531
4.84112799880572 3.83136241138109 9.73673744262597
2.18832058893387 3.78199010834962 9.97000045018230
2.29395890067387 0.784486558326659 12.9617110006174
9.77972543571438 2.25967769382946 13.3163859580175
2.39224194696497 5.79459198823303 0.674526899649218
3.47627489728019 7.22785995054929 3.76145550972333
1.67073492975212 8.30851649348881 0.945015491216104
3.72151368222992 9.40143534053408 5.42212333001136
4.35703328426957 9.52001613870133 2.74623157995666
1.83492181603855 9.29446478105980 3.62571247774281
2.75316147104932 6.64135087687844 6.27332498087649
0.574308916967160 5.31196653812929 5.47832142980503
3.07653744987599 4.04289251946874 7.39609458984041
3.82705912175117 7.61430697957087 10.0527940322772
0.567978195956721 7.66503984218642 6.84808016049113
3.52520171989759 9.73839278318662 11.0887667167013
5.03523188828437 9.43176877654923 8.89432362355856
2.30024555909380 8.90645056909374 8.37968303775411
2.48191478874226 7.43293586305089 12.4317575596082
9.73615450392900 7.49563097188333 13.6198402414675
6.53062389410424 0.829129260614798 1.43366345980854
8.08629936236053 2.66145190246260 3.26413650611458
5.85221302383929 3.15126753328026 13.9150545168858
8.43538822066280 5.15791354257388 4.03708739963269
5.050277052741290E-002 4.79266723298366 1.59542095456660
7.47932009786805 4.49432194990721 1.76901351196465
6.78755771942815 2.60726126954376 5.42984211989676
4.60009420543042 1.70942905583376 6.82937698229549
6.79307796212245 1.13928361825467 7.93268188220553
8.58325268512225 2.89543495069022 11.0592271446937
6.22052101134515 3.69162632488649 7.75154093414374
9.26179723039536 5.59231297503598 11.6783538860287
1.14925504741485 5.58482350718083 8.31066717275479
7.73567119918360 4.80373510124046 9.32763670959991
7.30398874809059 1.32819205503399 12.6905350667403
4.87165974320810 0.765834157586784 13.0625579489787
5.34788299175573 5.66254590185343 0.953007677666482
8.85043667743027 7.59687821280022 4.56146116729423
5.92516217311537 8.24072885202567 0.944429706189147
8.58444334140970 0.560555568388583 4.59681688317144
9.35448588696153 9.14973859230415 2.52817067829331
6.89775780158606 8.76534878640329 3.39284177049884
7.84506236654544 6.17129603763031 6.49492279682680
5.33550994591574 6.70153224179125 5.33030364492174
5.34659859927914 6.15614689545747 7.90598550965922
8.09267605167722 7.94247155045746 11.5327531809971
6.49767844666309 8.60074954566733 6.89534586243228
9.44853725496027 10.2592681911613 11.7587384307191
6.570497529221894E-002 8.27631676462195 9.52201774644208
7.40978457116133 9.96374369030338 10.0928103676082
7.45328341469447 6.33793492816469 13.5610236767354
5.05558342935936 7.35791331661409 12.3947785042168
6.78905192162034 7.80565021163338 8.95767201110099
9.39830024581734 2.74787989824011 10.1248604854348
0.380639943097430 2.78392701227319 2.54645238853081
0.636635858587497 1.95322370240996 2.04869070933186
3.37301632644139 1.10944985010756 9.00493884016908
4.98363067580782 0.752993008117436 8.86859693370648
4.19547739546620 3.00788549228932 12.5304757323280
7.70598300837186 5.55343997135300 0.378383712851112
7.29241120788047 4.59142106822405 12.0529921686909
5.90019768456301 5.68152376414578 10.2652441583564
==================================================
Total energy (eV)
--------------------------------------------------
-766.890878449489
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.832082662128638 1.74593651687751 -0.255478928829237
8.916501451508546E-003 -0.300770930713285 4.506349055168368E-002
-0.657661428511028 -1.10449776185422 -0.439853462215347
-0.465849269757110 0.305539669562150 2.99603897516777
0.971337992433112 -0.900605771880410 1.27980202050391
1.59177886128237 2.70384457043987 1.16345561256179
1.00700500282406 -0.770551384005868 -1.36209465381987
-0.524573663920700 -0.813778658298162 -1.01830686275954
0.903487725685846 2.40308416881585 -3.08289042954170
-0.953586992009013 0.784292476936118 -1.77571403195616
0.313738018345939 2.09544790845676 1.18413324212625
0.638403848962480 -0.705114212156629 0.119428175747882
-1.19291055472892 0.535219024800079 -0.882119670730193
-1.84190368023885 -0.340956634773537 -1.05513503773031
2.61302128192363 1.38622438134059 1.14134271120550
2.35300698793115 2.23989944899602 -0.936665944874061
2.87410528449629 1.50268549998528 0.750116537765800
-0.883519886780416 1.18739056703498 2.42026906685414
-0.397357045274231 -1.18651925254658 -0.768520136771124
-1.51858966720406 1.55819864642879 2.02641442668679
1.08342552408372 -0.734025433621317 2.03676811455574
1.58129238055212 0.909935224972699 7.017068881974454E-002
0.918080874313316 1.18064105379484 1.70768753012832
-1.15881772464403 -1.23821213250393 -0.568385801480580
0.787948657230114 -0.383877032134580 -1.00323740428806
-0.979273744850666 0.610828436026249 1.36612353643143
-0.594575226447402 2.10402348156046 -0.125203465978851
0.861639309756434 -0.330609777412133 0.992348354373604
9.043440599270715E-002 1.03467983860799 -0.553610173535046
-0.608575486792368 -1.92721193740081 -1.78173976878922
-1.32401200525070 2.12281699055364 -0.621431320278708
-1.30483468561973 1.40154214442058 -2.53224098386313
-0.647735157159088 -0.817662672909929 2.58271890279889
0.722701468665603 1.23123631920373 -1.41087879089186
1.676776098534665E-002 0.657622230121287 0.510058177843550
1.15023698609236 -0.517058073658784 -1.15633781026445
-1.56765764286649 -0.245273085458812 -0.635583062566867
5.646611528356233E-002 9.461576104090723E-002 -0.413175656261683
1.02852246522262 0.319524021819231 -0.684663914979589
-1.66016543059072 0.509096036693953 -2.01523044087942
-0.597845955551575 0.918208567866919 0.529391747822962
0.142250779112697 0.365865637815547 0.381891730592772
0.722062439416208 7.941663029566751E-002 0.630161276534501
-0.534856742301026 0.637945560876735 -0.610987922587983
0.111668717224875 -0.583755543942447 -0.252743615218979
-0.580918368699953 0.139953191934004 0.760469195455163
0.254038433045258 -1.14733326597142 -0.225396060818607
-2.21633780500536 0.589148496381365 -0.421698021629683
-1.03461384821507 -1.05678657265960 0.628222436478254
-4.595997420007526E-002 -0.364071196876252 1.05800025220166
0.671958389991486 -0.413121242468558 0.115605624786537
2.023122873280514E-002 1.58707618849635 0.388793403423048
0.411917413587816 -0.594853054951368 9.311441818595977E-002
-0.916349200114580 -0.422775620126084 -1.82284203488638
1.10727157871598 3.975159752757056E-002 -8.165774626602675E-002
1.17614020861209 0.379191357319701 1.99623621657237
-1.66466690898604 -0.147362655400437 0.547480614321376
-0.936115226583619 -1.61425145363483 1.25161943730336
-0.541470543514352 -1.96821866912986 -0.610821148550357
-0.298370160369829 -1.61570539090656 -0.966415608771639
-0.885000159426597 2.99297181156602 1.30862342816499
-2.23902149933858 -0.959932869273293 -0.393979166444031
-1.28014409151717 -0.898888627278066 1.05077826496466
2.85215941747631 -4.616697251280991E-003 1.07144250853982
-1.13106416182431 0.112643185555794 -1.01727774586163
1.72381217351864 1.71444739191357 -1.41467087293424
-0.718065482635576 -0.170494313475441 1.61291279186479
0.603291979895765 -2.21912893856208 -1.72129112407988
1.09772745126423 -1.53242129232373 0.345428728980661
1.12348986213911 0.555136840616192 -1.77931610036496
0.723793357743735 -1.37487543623807 0.328449679520357
-0.901262607545546 -0.213501329033009 -1.63147565800280
0.281131839200811 0.541250494128919 -2.33051651745075
3.47169310063874 1.22585832536441 -4.48090010414505
6.521853379065264E-003 -0.509228245686037 -1.36515691486012
0.481166706545845 1.07417176803603 0.452179748354342
-0.427203464878452 -0.613531694171088 -0.420068705311173
0.370377955487639 -4.545953779360716E-002 0.920172277751580
-2.19135722427201 -4.326857251267614E-002 1.71828512425512
-1.20253898478551 -0.841712570199991 -0.195601749543608
-0.723922983070146 -0.342138582765639 -0.296945111835297
7.598667266668269E-002 2.07517144035077 -0.633017028928374
-0.197349935871363 -0.702773987745450 -0.374052729340349
-0.203204573531745 -2.22435634646659 -0.411011249891164
-0.516016091043849 0.305902633197537 0.482393766109192
-0.561300817437802 -0.363855598094911 0.225836292462678
-1.62269389627741 0.389531820569941 -0.252495630580493
1.92823589255412 -0.160960971292440 1.63366205598637
1.92666678189974 -0.350804059886918 -0.479846058280107
2.831362237014766E-002 -0.852407258388185 1.35324541517695
0.457566700112662 -1.86475620496448 0.275919627709083
0.876919769270500 -0.960105125966278 -2.654327506773161E-002
-0.506519390312016 -0.757046092640369 9.776563706830158E-002
1.13214583588517 -1.84371847085163 -7.368350658537437E-003
-0.621369161314107 0.533793825494278 -9.092854717373502E-002
2.60853969909338 -0.237298184948471 3.09919795463940
0.970225190852399 -0.220750859683511 0.856931794418194
-2.80682106662233 0.443610868145285 2.63737037191591
0.271976330889566 -0.597640564317530 -0.137720183841319
5.863335313726704E-002 -0.285320776279960 0.511147079117178
-0.465355603516680 -1.08709731791962 0.185616649131990
-0.164789155153270 -3.01508406297408 -0.988826516731227
0.110302832747803 -0.209500607381170 0.246640522389547
-0.264512351788349 0.525430183292662 0.218634826980210
-1.13277969025176 -0.345754924613331 -0.114267037408383
-0.181290271516862 0.291457036966499 -0.770272493656900
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-15.5058010920045 -45.6832847568885 -28.9164395007283
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-10.0187713367074 -4.79491410476779 0.111103214636130
**************************************************
Configuration num. 374
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.187673695216249
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.82441673957528 0.539596478622237 0.200258876238282
-2.330905321154541E-012 9.79427380481214 0.169254978664579
-8.781727968664648E-014 2.163320250514993E-013 13.7973512794931
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.27220920846400 1.67412983564216 13.6959881893047
3.52324340475479 1.19542702773335 5.72183785312392
1.69693640861248 4.40485779043390 1.31736917043688
3.76771061086460 3.47487288767727 3.66031433385593
0.527132416364912 1.77506303683169 6.82247098969242
3.71598259714688 1.01112024614059 12.0671777330719
1.73618004437981 3.98392654419432 8.29526380525844
3.57440944703840 3.95898970844809 10.6691719663025
1.58257672394697 7.07440692024900 13.6938158835912
3.82338384030343 6.28812361505788 4.98402046034784
1.04317358146595 9.19910235722929 2.14430422807136
3.46038114835736 8.85082694399163 3.89824677760662
1.32170919105945 6.21357908014963 6.71103454309059
3.72352620995261 6.89263450439237 11.5337952662907
0.737648495396642 8.72959046442866 8.15340240276288
3.45601850088349 9.08803582350657 9.47261163884893
6.12408110575547 1.44084872088342 13.8289226741855
8.25640978845550 2.21336963095591 4.76217221347894
6.00176868731000 4.20308356751530 1.48695935957277
8.81389561524012 4.30996361604698 2.75371625182457
6.12579755137562 2.20665565711140 6.93683586891125
8.66605773386657 1.72142604763396 12.1184763746596
5.86521873407037 4.92603465149241 8.97964863488453
8.07090906551818 4.63579899844464 10.8564515213360
5.83115452180832 6.89395019639385 13.8280689326434
8.85678055183208 6.19411175745336 5.16144756941039
5.86479909350287 9.28801350245219 2.18759274352557
8.38016367953658 8.97010609898299 3.87440467253571
6.28907738767022 6.85913023938483 6.66411202008166
8.63732287252170 6.94462276891008 12.4883950312084
6.66441609481083 9.25474230756369 8.41941749752705
8.68996247188905 9.23171296352244 10.6203212965337
1.08806263422572 0.970628287417214 1.36696638519212
3.59417215970058 2.16602267563227 4.40416671744231
1.82369018999181 3.21191115659608 9.528338740896260E-002
3.51614077591941 4.72084720809759 4.67417587255239
5.14638128770484 3.62158766830977 2.78106483703975
2.61536034610819 3.87099108659308 2.52769540739357
2.09388617926876 1.34674704686183 6.44556685332750
9.51075231266067 2.75548503885243 5.65545162104476
1.290211997913446E-003 0.270251107603231 7.33681973700674
3.84807560925725 2.66228355572851 11.9518413744127
0.562812079689757 2.90821367051228 7.94802063955925
3.44186056767752 5.19068192949039 11.7019665279163
4.88767500578438 3.66235585562831 9.73154210794193
2.24343743194957 3.71180790413531 9.85716342628796
2.36199243272285 0.815857132364563 12.8802423198892
9.59899009129524 2.31895087736774 13.2923065643086
2.31394942271965 5.71153291699583 0.596243522890909
3.47148598149412 7.20869529293720 3.76989731970629
1.58899484740158 8.34424178686963 0.892533036680864
3.83946722255867 9.42546041195469 5.39348271849693
4.38045198325310 9.57260847638007 2.74702412879613
1.88511715717131 9.16102217340173 3.58175615154826
2.80735655564815 6.70234485046324 6.14789220115751
0.586870715253555 5.34110977722152 5.56280505500847
3.01646328258461 4.12864437040092 7.37635467609758
3.77536745420056 7.59357969942962 10.0949531080402
0.540747776532305 7.59382195417204 6.84670846750333
3.41781144841507 9.79679723786962 10.9638779521900
4.87068991681992 9.70804466252026 8.99828706758087
2.26263414513771 8.91616196478696 8.35888140849669
2.43920491011141 7.43186243987456 12.3608016892602
7.181531577543730E-003 6.76347794856420 13.3129630278004
6.49393026665393 0.784155419164229 1.40831211222530
8.14694704318639 2.80814661861094 3.20479705145097
5.97471514586012 3.06834984237441 0.248642822280603
8.45711695442511 5.19394855961073 3.96324990232487
0.192349736485534 4.87501828370149 1.74384619013910
7.61567911761408 4.60366544341702 1.65479120292169
6.80358819012640 2.58678659801345 5.48597269277768
4.67457195063580 1.61013795051068 6.72557245410661
6.85852836618546 1.08074914770452 7.73778726904538
8.75078458658685 2.98896214723724 10.8284686700661
6.23981336823055 3.65451370152482 7.66282332496248
9.06874070307259 5.53243951940755 11.7119175601171
1.16954510896983 5.57366615315071 8.20082223829772
7.72378637480104 4.97784300845888 9.36861662855614
7.28490690663685 1.26661161719659 12.7664141479770
4.95832217778060 0.713118899577537 13.0333964759450
5.37921609802474 5.64964094279212 0.924084514221172
8.86095707725510 7.65655001586494 4.52203688367079
5.77679582796440 8.26513681621775 0.869843040576814
8.35509447047480 0.498450333766515 4.65513190232838
9.38309317124703 9.14905845358651 2.56406763082867
6.81452938810859 8.77154432477961 3.43514120886619
7.71720311789011 6.13420507426941 6.40163709251369
5.42346968641851 6.57218085958215 5.34496437690661
5.49933141596569 6.10961653838556 7.87820636295179
7.98598952398472 7.95924628211560 11.5345945873330
6.53925103077532 8.43793680858770 6.99897934494255
9.42690451679791 10.2204570813623 11.7682588416596
0.123629713637410 8.14136863257374 9.55814180572980
7.48715715988654 10.0363628394158 10.0162418834986
7.37909915522475 6.33619856271470 13.5483724439280
5.07055894930942 7.30319373692793 12.4328866875598
7.07623551074862 8.04638759969662 9.24862187692671
9.36207482368799 2.64176985510133 10.0065566749868
0.369180497453979 2.75260421667051 2.90442565635882
0.738850220084081 2.09494271322485 2.35555278025785
3.20828900679195 1.02329024140166 8.64146114189903
4.69899513179441 0.855464667037857 8.42724637899510
4.45153372021669 2.86361293081146 12.6776697198474
7.61442408083377 5.59290271085113 0.637747652334160
6.75727156352872 4.44587673234944 11.5324480860980
5.57210028648057 5.94975050761886 10.1233457033283
==================================================
Total energy (eV)
--------------------------------------------------
-767.289424057530
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.622383244744900 1.23953596492960 0.160721078215083
-0.997245824221745 -0.114068996861328 0.632623918392965
0.875087420275412 -0.728835897664292 -0.686524455643604
-0.850326144145372 5.29520164868528 -1.46197290894782
1.64156962963876 -2.59477099331386 -1.41179399061063
-1.64478591305603 -3.97802866418360 -2.93675767520776
3.64476374009588 2.44137563018218 -1.55584325129143
1.45939459837314 -0.279132649249622 -1.52749931398790
0.654994684649264 -1.39244443403924 0.110833712786087
1.14224676941792 -2.67438443948257 3.05873599338849
0.296678365748755 -0.250993909745422 0.758753873045751
-0.501501222563391 -0.489011431029821 0.763687869547913
2.14053346092186 -0.373924663913297 0.488006687374194
0.452158426588104 -1.35502179708037 0.374755778374961
-1.89021706705330 -1.82995434216533 -3.76003152487959
-2.04564055913896 3.11048017636706 -0.195939239398436
0.727864801722077 1.56272426777714 -0.561620673101122
-2.22905159849446 -2.05979732194661 0.583485321563464
-1.80755850003224 -0.629178589729509 0.706824004697513
1.36364175384670 -0.484764023130045 -1.33583608738503
1.07996557769154 4.26478118318991 0.372136354270800
0.849807064772171 0.252264460956675 -0.211609577817966
1.16243488733748 -1.77319995615747 -1.83342381811019
-1.65434877594520 -0.954861806114987 -0.874518450396394
-1.68334069161925 1.64724156806444 -0.858461602502615
0.463835029110857 -0.247610573793851 3.37064099488719
6.926737675985373E-002 -3.50523866293801 1.57725413790089
-0.715228122600095 2.49963134947514 -0.370444932999807
-0.123859385737276 -1.12647696027745 1.17060087406147
1.89533389086713 -3.24331886306798 1.70604092459496
-0.525092078930951 1.78570252223226 2.12553286313511
-0.343085397441884 -0.500588782296679 0.944151672680397
-0.133646009363716 -0.457971427743568 1.14844185719185
-0.325417243613103 -3.23712569300349 0.656782203084668
-0.778680572469150 -7.053811120171918E-002 1.04887293320152
1.25969136806817 -5.594433371742458E-002 -0.626488715165908
1.90086847611869 0.494100835182572 -1.59851602214147
-0.214021299464821 -0.787130070943412 -0.333440856907266
-0.935229442166851 0.427263790407311 -1.02519167816096
0.267443977856245 -0.174318313405342 0.381517259790701
-0.177224091057690 0.765145978437578 1.02484663999150
-0.536392381697082 0.884639574427012 -1.76981552975525
-1.51059095754603 -0.522301879642512 0.914261656401349
0.967471913921943 1.79662976426943 -0.586653329599186
-0.344181762663077 1.17547325439444 1.21248586013577
-1.48151432759741 -0.642606722212090 1.42749997635323
-1.57670441334281 0.290905747389632 0.953254296684901
-0.133689301685063 0.485558196872356 -0.108666457968609
-0.636573433170812 2.09230807274559 -0.710305668447557
0.313742916820008 2.42699650977342 -2.61284018549776
0.770312480583921 -0.339220205595937 -3.334455068592228E-002
-0.512219381714910 0.548528748055735 -0.982833147643491
-0.276323871678619 -0.226946891414942 -8.458339134686589E-002
-1.01883120319890 0.791212945786737 -1.86704542966040
-0.641130788374748 3.593730516111469E-005 0.878057892742307
-2.53323384215435 -0.486771078666753 -1.67261775504295
-0.821702312677810 -1.03016603061190 -0.121315259674374
-0.191191742316328 -1.02935961175291 -0.415353863579224
-1.11585680199833 3.26873916123184 2.10197207241085
0.460783396431166 2.34703289398916 3.60049978915195
5.56011145229100 -0.624706184375383 -2.22098028712907
2.13601876898334 -1.26830499681331 0.875717664112611
-0.873695025091098 0.314289985562316 0.726437602915508
-3.412054941209389E-002 0.347233745770249 -0.412918487997386
0.964283804741923 1.70258593249675 0.295570636073644
0.799810575237657 0.154432890547841 0.403441707167946
-0.879089590673617 0.517955213882872 0.400959606979024
-0.315492397567377 1.21925923620363 2.59647932989296
-1.47245648389125 -2.76564040067823 0.738044693296844
-1.51317267173023 0.882778396954447 -2.23755681319525
1.60396484990634 -0.909594991534365 -1.55411793277659
-1.00482204621620 -0.333488316692862 -0.232618409482316
1.30296882071079 -2.89526502792282 0.447308843689352
1.36680807598850 -2.00042552355490 -0.567021712027151
-0.368956196751223 0.612503673882631 1.34992545607102
0.673827690912376 1.15242896422751 0.980299655275224
-0.920399642837255 -0.955189872528070 1.00618257537408
-1.35055699127949 0.143575378122344 -0.802250483420403
1.17701804701892 0.674990364424500 -1.19755075568365
-0.981899473909691 -0.214028920113493 0.172196894927238
-0.446240640739777 -2.08647653869975 0.848536957387095
0.679194680693290 -1.02490406426890 0.783675643747226
0.502897691385507 1.906581905605403E-002 1.15182380461728
0.564930797380108 1.68462552174064 -0.281916789306338
-0.602900614919629 0.804782457134934 0.250572556134723
-0.799855657490942 -4.417854487120868E-003 -1.72550460550590
2.09474732484560 -9.752009775439627E-002 -1.68160472998468
-1.56440856150281 0.207897696706988 -1.28683252995065
0.458140786651856 0.335976032739357 9.118402326359233E-002
0.105415864364445 2.01718975907281 -1.16214261724087
-0.303256337612191 0.295426953888368 -0.741018288479383
0.216468239431847 -0.629188652717381 -0.887002818324800
-0.785077112415881 0.228200298797656 -0.143256990524693
-0.177883855783275 0.516474891180513 -0.536183453629878
1.49054799772793 -2.541278290414286E-002 0.468925383909979
0.224173204870953 -1.20988760294932 0.621306299344341
-0.329455454458384 -7.245877133090912E-002 -0.652431516321758
-1.67930320299739 1.30765232342583 1.61356455328355
1.50218395088601 -1.20140637647924 -0.924802634182504
-0.765045695445989 1.29583833839997 1.00399522811750
-0.715921982736041 2.122577837401407E-002 0.999916944562879
-0.871704713360633 -1.12204304390862 0.523021736349446
0.680154714013244 1.42980544877573 0.720301810916107
0.438467989508910 0.360470445051433 -0.547059204509690
0.469228527676774 -0.350872917163933 0.621368989349185
0.167330907314124 -0.684858378899995 1.157359344289864E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-1.03820897047920 -25.0366365535366 -15.7785144750670
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-10.3092493528421 -12.4913187798603 -2.85122804677686
**************************************************
Configuration num. 375
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.187673695216249
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.83184657044874 0.558812852267832 0.192839973781984
-2.329049343812549E-012 9.79321474834587 0.126799267839600
-8.792153496537528E-014 2.115030349715515E-013 13.7894905206302
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.25005422006694 1.66869959080422 13.7252908173322
3.45545711396023 1.14423095207073 5.68363730360551
1.76313649487474 4.48120570426274 1.17616221679917
3.75987133993042 3.65333013455543 3.61245443299122
0.543998603661244 1.73085148216763 6.69444806762483
3.68331000304546 1.01260558254887 12.0607610192470
1.78564479424137 4.04818239377897 8.30435220560441
3.59474285462203 3.99490379207019 10.5577884391036
1.62353721806134 7.06060979532266 13.6263007052725
3.87886776521352 6.31549437953371 4.93065942289047
1.01207690991818 9.12175873554147 2.18931139625000
3.55791025135017 8.83638197170865 3.87726678251521
1.38583849945644 6.29142452896646 6.66969160450819
3.72283240919655 6.88632459954434 11.5194123296508
0.713779595206271 8.70718456381564 8.04914547527589
3.46420475937655 9.13216653237549 9.50573582296735
6.28210741506178 1.51350550332576 13.7319370098904
8.27211381545069 2.19643439298828 4.68779429273725
5.91967220137138 4.20745293418854 1.48134533199354
8.87910555204204 4.34210719719818 2.68516431752211
6.24320368577305 2.36381545944037 6.86529211026158
8.75860743168894 1.78330296980358 12.0206701408906
5.90910776168673 4.90137616259332 9.05088261307086
8.01108490760004 4.63070009477217 10.8245998990025
5.81389436358046 6.90064708313210 13.7923212447903
8.89633005556851 6.25935684883425 5.14736878280417
5.94751327703757 9.21199830434059 2.12748767267279
8.34275697745051 9.04375741545733 3.83054300269668
6.34907998108557 6.73925724896076 6.67443438227664
8.64514373988749 6.94698114290660 12.5575253999480
6.65385344388262 9.31851031912005 8.40615934173234
8.72166425983734 9.20460140477689 10.5967773250210
1.03895163354340 0.901334683046769 1.51987030783971
3.51784866803543 2.13332613492345 4.30534570124981
1.68737156524958 3.22194917527566 13.8167793486012
3.58724735583341 4.76807247504319 4.68700656581538
5.00693214496358 3.73108043075752 2.66672238288131
2.62054261348908 3.92361877490142 2.45021802707734
2.06778887691674 1.42524182089626 6.32892898806076
9.61154453886497 2.78848500761582 5.57477441191301
9.180010938651633E-003 0.339348893906562 7.45107791320112
3.80150232825408 2.86371052571172 11.8886479693236
0.607634074138944 2.92811275796027 7.84144657354032
3.28127983524163 5.31500479828375 11.3886681151776
4.86899630327419 3.75550905761364 9.76649175685669
2.17234982387171 3.56502574304698 9.87385056755847
2.41112570055523 0.862496405213750 12.9981746605116
9.57050369285343 2.34127223537264 13.3109659254131
2.39007979979236 5.78618839495673 0.491466441379819
3.56824485731449 7.20737071783618 3.60348798883075
1.57547604504046 8.36301486682137 0.873987885447328
3.85841091410251 9.43333750088657 5.33232494799288
4.50197468880024 9.57368809414374 2.78092719668553
1.97500593885619 9.13724215225212 3.41346844501523
2.87524845528189 6.69566034962313 6.20676782700897
0.568574097071335 5.37322848211425 5.62500913606463
2.97314245474361 4.10751971211648 7.30559318767376
3.73028614077329 7.60206363779801 10.0316210415806
0.478966543676304 7.73638287576313 6.84214992818009
3.32975659992093 9.92281417512987 10.9207752598437
4.97835346358471 9.83830432233314 8.93656565291330
2.35437264208839 8.86233093123288 8.31694784179530
2.35220602551983 7.49436029305616 12.3229848655487
2.000851747431288E-002 6.69143058626131 13.3320235435852
6.64605991600687 0.819140880620089 1.38189997727170
8.14263575815292 2.86328235930191 3.16972125268259
5.83419750396188 3.02970538802373 0.327490067614081
8.45446443912654 5.15111576414686 4.09879008181303
0.294226703326604 4.79077006039699 1.90427037152055
7.57755478590961 4.68188946971757 1.48269219296384
6.90926049810848 2.63811011098130 5.39247861201066
4.74228595122477 1.56149079115201 6.58509127719504
6.93162499728502 0.983094317481836 7.44506641460525
8.79584778298721 2.95062201811869 10.7941007900340
6.30118838763435 3.75131776549437 7.70265673264574
9.00210505050642 5.61727376680158 11.7575064663021
1.15980391814492 5.57404083772937 8.31926486602663
7.70746084862987 5.05084954464663 9.34563770097456
7.38642819950484 1.33592175710570 12.6779158936892
4.95185551333605 0.767443574968259 13.0365984957544
5.30329610748845 5.57260614784682 0.872682200882684
8.93003055315028 7.68139278634477 4.43641099394211
5.76952504964696 8.26838871069555 0.830677861348110
8.33177424854907 0.546226532826291 4.61708146379984
9.36189837701799 9.21380697210965 2.54027863975430
6.79853986062865 8.80080342744900 3.38520151197220
7.68841549533457 6.07081820745779 6.18989683996775
5.34057670004462 6.63046693687185 5.28132014631931
5.59798375196105 6.02653906986230 7.92911513084803
7.96975835569492 8.11189961327646 11.5447505091902
6.50508214842030 8.37527711799824 6.91989516268104
9.48338820137951 10.2174966858799 11.6677827561646
0.128659166466681 8.09288951422225 9.49825119077823
7.56707112080657 10.1093473278873 9.78374221765097
7.48180046544191 6.40245559101064 13.5582189272482
5.06609014169637 7.15513894029153 12.4403195454804
6.58441832434861 7.87313876547351 9.17541271880921
9.25778415316948 2.62088296857702 9.88105312006714
0.558357189364421 2.90730235878597 2.47729957220927
0.767587677486118 2.03349077467239 2.26185090049783
3.39342552584883 1.05730955482279 8.85127221259384
4.34423800489734 0.931400083094257 8.42649369453374
4.32316949685512 3.20132889037898 12.7208728561084
8.04724835417005 5.18236288081399 0.595531530098537
6.91512041375973 4.28938262878026 11.6335166321608
5.73687702221564 5.64950959177527 10.3395558040081
==================================================
Total energy (eV)
--------------------------------------------------
-767.039289310586
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.630190987330276 -0.371767763366854 2.28812206310550
3.21989268015285 3.08091908565393 -0.465144070139261
-7.909510300186229E-002 -2.44477330522243 1.72246327071361
-3.49774457254891 -3.61271463252555 1.25504662234342
0.897868193281709 0.110343549361766 2.84432408176594
0.358760175958847 0.435827727274567 -0.450869782047329
0.348512680417797 -0.509028831801601 -1.20127585180316
-4.14184703758161 -1.11243508210723 0.159749410854166
-2.35471685198739 1.56439029476767 2.07156089866513
-2.61384684117016 -0.482762509208506 2.02737192529245
1.23603272221263 0.443723720809443 -2.34575532435038
-1.50699844648852 -6.970982621736919E-002 -1.45890012714882
-0.460477704283547 -0.728983971782415 3.69921306443203
-1.58335371579321 0.792890497639232 -1.50357055138370
1.26349507402515 1.67699045718740 1.69749094222056
1.33237295044688 2.47516529680336 -3.18695424727211
-3.12474030022514 -1.32136384590962 2.46853013089486
0.467679597144830 0.276409867182884 0.866704397898970
-0.232187825680871 1.303838522911227E-002 -1.49928059970077
-0.111399169322462 0.167204220821408 2.94471721403658
-1.75111542861532 -1.92383857986749 1.12493929518131
1.68555824085790 -1.47844375483649 0.440852851417616
1.61080198735226 -1.26546086216017 -2.45194009467015
2.05787269908004 0.995457703052138 0.237031130432995
2.17652852133794 -1.71506335486258 1.58584124985905
1.05225742291614 -0.644428685520005 1.81066597526233
-1.02580448429278 2.35140104119020 -0.299921733710994
0.429731377086726 -0.834391560308478 -0.140574640659461
-2.62267682201810 2.13471331458833 2.026750748767283E-002
-1.04097774293309 1.39706802200089 -1.54607016847195
-1.89721539252931 2.770865532260320E-002 0.313259874347102
-1.32374650584239 1.16141447527071 -1.96240674116197
0.201796731582981 1.99615062315146 -2.24523755178449
0.338165412135439 1.38724523382574 -1.11593525799754
0.196907500254592 1.57680502877231 1.51336489742065
0.329799793542790 0.185238351614639 8.300943169624750E-002
3.66273665945007 -6.665289465304864E-003 -0.456633742818565
-0.471729777907449 0.179533375182854 -1.03622604747916
-0.564643758813337 -0.848712416035626 -0.158671717074608
-2.19236508598498 -0.946005144533476 -1.95907672424657
0.299468673346715 0.324309531120106 0.163629956599151
0.840538522055059 -1.38311936270325 1.55793533313250
-0.970090347016499 -0.697509581154105 0.330569673542650
1.00297450294809 1.39347470852039 0.864137343406607
2.65482779981247 -0.485543503339447 -1.72443823831917
0.404844166006088 7.049351657759405E-002 0.762617569628950
-1.36583855472780 -1.584413936417160E-002 0.494700254861569
0.467476749860677 0.149030552686014 -0.317499956251352
-0.202461156044421 -5.977151950508874E-003 3.033085397980978E-002
8.763142370485678E-002 0.661507917341390 0.106659170061419
0.606611958852069 -1.75164205034676 -0.919602790856971
-0.825447827941044 -0.787915740293759 -0.283267819848755
0.132225863739694 -0.168765227418599 -0.898833829917438
1.05399875440484 7.860137100274921E-002 1.88951929825550
0.158955128685251 0.462614350275461 -1.08181130437192
-1.69126581570364 0.183025952305090 -1.40686176294483
0.678975668468419 -0.229261364393245 -0.291711404526237
0.518869429926178 -1.06877496741227 1.87999105585598
0.578139856067788 -2.52992026785714 -1.56851875093504
0.159262822720264 0.976171448918657 2.80902105019406
2.18913914225776 -2.85427041325037 -0.246097135683256
-1.09246428089199 -0.336281214789398 0.397623952613177
2.35789193538431 0.257257305016086 -1.96903048564888
1.96402440815862 0.802974487298833 0.601715857746756
-0.629789999825804 -0.721306226518791 -0.576026894760624
1.10939319743349 0.485787787958245 -0.742899027051415
3.791947890053167E-002 0.908337511194055 -0.487587613823674
0.631378781976504 -1.64286779813397 -3.18482904307560
-1.30137056307323 -3.365852996394478E-003 -1.44798816513719
2.61013802909695 -0.484382117617308 3.650862387103528E-002
-0.232034695051391 0.343242029046230 -4.842875436640131E-002
8.268461241696358E-002 1.50178672063557 -0.130868242512017
0.659764842413490 0.526601598022535 1.501075898620268E-004
0.795098807797723 -6.028391317879456E-002 -1.79083108102661
-0.133466098318363 -1.25844520505533 0.453321108290228
-3.145826115648676E-002 -2.44386407674176 -2.11463442406266
-0.367331491247039 1.49544450979437 -1.98924499870763
-0.478515890051162 -0.615986877322349 -8.135738027819253E-002
0.751346545460248 0.645524845170350 -1.99519858426950
0.581913569006095 0.614214524728265 -0.193556592878217
-0.127459889172260 1.07339305128852 -0.728382415319301
-1.076215685594210E-002 0.954077205134946 0.154464020860735
0.267044338933449 -0.746391807730582 0.254433186565843
0.711852289114760 1.41669870993303 0.238893111079786
-2.23912695364044 -4.257143211236560E-002 0.626556255289624
1.16632260209476 -1.11583914564611 0.110963790326351
1.46788805441208 -0.258656945224341 0.543625101198384
3.63580396969163 0.487684435944414 1.95485351646192
-0.243927909632961 1.18818429542401 -0.429058098082050
1.16572719266512 -1.81906998332362 1.73524335821523
0.428435614598607 -0.406919576528972 0.373179690043077
0.131175536953360 1.02329223207625 -0.134240698846039
-0.596752266974406 0.508167763594433 -0.603814048135641
1.64838484720633 -1.70983410558208 0.916817366955832
-2.47362904072074 0.897225774990793 0.449349160267151
-1.18477092889148 -0.229291915054800 -1.34994559226782
0.643363990146574 1.52107558477503 -0.209257019493169
-0.962449869542279 1.03491107182188 1.46895208574583
4.215627474709298E-002 -1.45148459111731 0.364316708088267
-0.537832874802053 0.876489604849862 0.239340238909215
-1.62765679787396 0.862590744700653 -0.379514648952651
-0.584779089339501 -0.265125171959489 0.621725608347817
-0.890871748639448 -0.450832362603184 -1.52365211953789
-2.40547982358205 5.513552598578998E-002 1.50243582673736
-1.01009154052382 -0.658898034880134 1.08014446824153
-0.154813384573067 0.811503418903779 0.149873436548412
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-1.01744067589908 -31.2277710749149 -20.7439005046867
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-21.3308768227407 9.72809664006320 -22.2764931110450
**************************************************
Configuration num. 376
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.187673695216249
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.83790778656911 0.569286633378309 0.169838282738574
-2.421651116239915E-012 9.78213711697829 9.301781491170248E-002
-8.247471976072290E-014 2.044195203545289E-013 13.7696077571144
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.23842627425558 1.74872636217180 13.7557660370535
3.58223421304348 1.26640971917316 5.60107443994449
1.73511095089301 4.50497835476789 1.23151491872611
3.61534688065700 3.62374287393567 3.57577075729337
0.566433534802362 1.76676598485856 6.71552703918723
3.67008076554204 1.04959232407974 12.0865221400311
1.84795958110612 4.06335667844603 8.21759927106953
3.53409863373308 3.92085434329866 10.4777014966749
1.58117186534327 7.13906246312073 13.6822077862090
3.81472327110673 6.34862482355751 5.01214729690748
1.03780335939988 9.09872337881492 2.05666248671832
3.52674867986746 8.75036255011596 3.74852735502240
1.42180107676080 6.24607406755526 6.76622038231434
3.67690965880404 6.96679250029262 11.4746587946512
0.699963220084947 8.67210767142814 7.99998438583246
3.50818352409006 9.18817098796315 9.42143775195795
6.30411819788682 1.53925415212999 13.7031574210095
8.31819233179530 2.19950709074148 4.65187728269106
5.88147031702262 4.19306214378599 1.36703812036936
8.97616732203714 4.29867316916604 2.70128944690710
6.27520853800644 2.40310432040679 6.88056436129773
8.89490862101911 1.82566343401557 12.0431627030539
5.92431029916041 4.93734872787978 8.94882789616666
7.93746513574695 4.72391054821868 10.8243764047270
5.84658201964186 6.84383634751125 13.7900705463721
8.94531814893499 6.19862375374520 5.13195075956436
5.96578546083807 9.22687629927547 2.07345366798529
8.41034368579584 9.02441054007568 3.82209977764285
6.26594915405524 6.76918219854892 6.60068490498569
8.61224089086577 7.01691524717698 12.5836980545363
6.50493237069936 9.38918538971940 8.28992909731921
8.74755017503039 9.21779114001267 10.5282811811508
1.09636152236860 1.12394602408215 1.54581040598159
3.37545590859026 2.17982947220705 4.09343013242408
1.64071806448451 3.32605552391342 8.880014293682592E-002
3.59212788658158 4.72894379086427 4.73480971609332
5.16238824929973 3.80506253102836 2.76561019693723
2.70572502436788 3.96609022684771 2.38754007089768
2.07578214767886 1.31390443388308 6.18538033071118
9.69728177566087 2.70445276998035 5.42220139484065
9.81515887276895 0.915904200007901 7.58212915899671
3.61029307625031 2.73173900496416 11.7175876261516
0.676126230439353 2.92028783762969 7.86254843029529
3.42569281211374 5.34108710449328 11.3709400756482
4.88480668880225 3.75092410090944 9.68280159172943
2.19300925439462 3.46452441955513 9.75127490431711
2.29954710767599 0.888486239674841 13.0490741684775
9.51463451270074 2.49943684481868 13.2783906015026
2.32507071211571 5.82895525022276 0.471744448082439
3.71324839659973 7.16603225109665 3.54904641108581
1.66192335028544 8.39470997037854 0.830409921311610
3.82804915526605 9.40927885365029 5.21769490053619
4.47348334767281 9.58424985644992 2.75719450235208
2.00486383266806 9.16108796944126 3.39372368868471
2.92260406076459 6.76983295350652 6.22027531304624
0.653344041139660 5.34494606262578 5.55645550385767
3.04458263807693 4.11344781571920 7.24669432533239
3.81100896175807 7.58870163802936 9.99309313177935
0.478797854293947 7.64922990760088 6.79240521559986
3.28212809760590 0.291349365952232 10.7346497776989
4.99535392844912 9.71475027204216 8.98439934067010
2.38196781268752 8.88710826020664 8.35807662454157
2.42084782950726 7.59703704643961 12.2478546524069
8.500600863721863E-002 6.75470062391542 13.3427180119397
6.69532560722055 0.761240339087708 1.33232278614751
8.29355926624130 2.80126178081113 3.16630850020796
5.67359746402894 3.05712063765227 0.258733434456632
8.53345136479678 5.14604861662154 3.98781439587983
0.285156043046070 4.88446885856458 1.83285088819426
7.50077148524607 4.66870954346160 1.54048471839199
6.98925358125549 2.73513049521355 5.37902012259638
4.79980541915472 1.70702698604112 6.44659057037677
7.05023845986462 0.962719696571362 7.36741380693829
8.78936210211144 2.91013640564925 10.7234247436954
6.41601115203630 3.64023813189475 7.86008805333753
8.94985998939863 5.62599789922621 11.6843276923129
1.21652277688757 5.61033052511504 8.20934342023176
7.81005639668931 4.94181069435623 9.31868966735747
7.39240396406050 1.41516037001621 12.4585970288279
5.05860871182962 0.928817323241526 12.9289424469881
5.24547029355579 5.60924879733147 0.789188960901300
8.97043316298844 7.58990578143960 4.38441642246872
5.82899372623121 8.14250173473919 0.895003714504204
8.35828513776567 0.611429160249398 4.55179534182836
9.38640824930792 9.26281338181446 2.53260883233900
6.88979621064142 8.69764932994197 3.29968180551228
7.77543757476101 6.06106492660360 6.25484557717309
5.40694783884673 6.60032558548818 5.25814465350173
5.53603420678910 6.07824601258901 7.83066520314779
8.05114346312913 8.15346347446120 11.6418757097711
6.60571802952031 8.39952968283473 6.85485746179902
9.54405878175665 10.3046465837400 11.5197745485167
9.217081927004650E-002 8.18545205478698 9.39223596352838
7.75977259107395 10.0647362753432 9.66323008758203
7.39576126702061 6.64839111122537 13.5616837972936
5.08231630909980 7.14886292498032 12.3213980404763
6.85614317690720 8.01121962089556 8.85069646393858
8.95983869855168 2.40574758381595 9.68046062451788
0.401067046615027 2.56532012778612 2.85224270396704
0.461305630038615 1.91433817342902 2.13400624144979
3.48449556106447 1.43743991599068 8.73495565126166
4.13549324008825 1.23491990331943 8.47849150148974
4.12768157078682 3.10174624279905 12.4588919907003
7.58216336722344 5.53722379409251 1.04439583273534
6.72968518192122 4.26073126270018 11.6094866621677
5.71629530325721 5.75490085765987 10.2161315497492
==================================================
Total energy (eV)
--------------------------------------------------
-768.208610694852
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.40968313592913 2.77343606671166 1.44688644705589
-2.39256337427848 -0.902958725337754 -2.95047740004264
0.532235414573630 -0.128956647827605 -0.124486156759692
4.15272830605736 1.35082814944720 1.38408870581363
1.56143883199762 -1.50329803209688 -0.519130205366506
-1.28709769393352 -1.23073257805312 -0.590035842403368
-0.195122923816120 -1.20657455869166 -0.508048463517602
-0.224519059013187 2.57568364240342 -0.215203195963964
2.10814692527744 -1.15277956560878 -4.41003755295519
2.44348939353841 -2.75745222881779 -1.61847783868443
1.01200298265976 3.35723598404921 3.62532697683290
0.267759137898622 1.83656371341455 1.37786760918452
-0.390673407071823 0.279222495104973 -2.80640485326939
1.16849115772787 -1.19002164346129 -1.12764783422847
0.946773510961224 3.09402719725756 -0.435060277558270
2.86872282518936 -1.99043506145196 1.10856103944887
1.22088474824359 0.222057659214302 -0.369573693642694
-0.199290661587986 1.11827011402684 1.75389294661005
-2.24500704432946 0.900608143418278 2.90223206994633
0.586580392656612 -0.408065260810906 1.60057182692451
0.921750096260282 -2.60817361591064 -0.892388469214527
-2.22781113968581 -1.10127170918884 -4.05278440097477
1.55426190145887 -1.24852670203760 -0.564499853626701
0.123435886577414 -2.32811295302912 1.37288119223189
-2.83649216542724 1.74007658807248 -3.40943683668809
0.192005075370764 -0.937908152590134 2.36582377765157
-1.26224931539041 -7.248876437105649E-002 2.00410449423586
-0.824631723052416 -1.63367951692178 0.825439463240083
3.17581924987503 2.27848045887225 -7.917955203677526E-002
1.76157965960174 -1.57729630603347 -0.885341358494693
1.98118573185863 -1.38567423726126 0.455013730856963
-0.909876469584669 0.708636653044949 0.309902691502222
-0.333837691938108 -2.53562030734198 -1.48747569967921
0.456627966014300 -2.68124055512401 2.14476720151490
0.279409074909332 -0.409378490360649 0.213289590226759
3.249760289455162E-003 1.09675536272008 -0.529331391525056
0.268754945001218 -0.131711656299044 -0.475539410043108
-2.64959922348588 0.923334569917649 -3.07103110368947
0.195938302373602 0.175565548265955 0.562040191008564
-0.662253117412431 -0.228684965755682 0.937421475530637
1.31431745736487 0.108989107532248 0.264010093537471
0.568115744187415 -0.503021552000290 1.24564067879875
-0.965435462057613 -0.303276997771872 -0.587164634796994
-0.124325972019543 -1.85823014930059 -0.620360669286265
0.195393959714807 5.495380311480942E-002 -1.737940608659954E-002
-0.545697194554928 0.683636960632085 0.508188491633106
2.79888780173988 -1.12273177085562 -1.85133082393935
3.36914822159058 0.666349241033397 3.01025869793897
0.152912537189560 -0.440808855587858 0.834746452320444
-0.833291958634788 -0.536723042243728 0.779910786806840
0.852376652648078 0.711406078612703 -0.153441672288890
-0.337478364838163 1.09328527717013 8.528140914653956E-002
2.34447349781598 6.577821702104779E-002 -2.62245205159073
-2.30995398458475 -0.256658060925115 -1.78474069261454
-2.37980853213094 0.507314237262960 1.42872849914532
-0.632230037272960 0.663258928173884 0.231103851691200
0.612919289016534 -3.328179164237612E-003 -0.325748227893167
-0.489111959911004 1.36912775730508 0.401567009048184
1.06950308700273 -0.864196129594350 -2.367741513458800E-002
5.581288585020099E-002 0.305524697337612 0.907629805033535
1.23003624871926 -1.40869085840030 -0.710622833264103
-2.45793763665680 0.532665197159234 -0.945840354621698
-1.77633293319812 -6.573483408120392E-002 2.59975132929197
-1.98366779433027 -7.209779595247193E-003 -0.791915061761073
-0.424345041895380 0.935966733106571 -1.35738838463981
-0.957513392031984 0.815124536328303 -2.29884152265176
1.07801148562067 -1.04753695685723 -0.957469411290986
0.212868195137038 -0.510161404572131 -0.535398453982207
-2.18752673160254 -1.50719940004350 -5.969450342839152E-003
1.42926029753018 -0.410469052135046 0.379369137068795
-0.707642961868875 -2.208546976085666E-002 1.30001815467674
1.41587704037169 1.51629389024298 0.958143699588618
-1.59377369400092 2.04418946722775 -0.158910756847404
0.513630449160578 -0.405922163021495 -2.21197108635426
-0.600150726790352 0.103443655204922 -0.359585939197188
0.264363570089154 1.11516722469527 1.24897663538385
-0.401013579730366 -0.605362691139995 1.71335060561022
-1.61842415090884 0.776376195086074 -2.07135095259903
-1.45139843443873 0.719217137540958 2.10866852827531
-3.29992372589105 -1.35629754261171 -1.28389091888765
-4.387655702077015E-002 -2.15305828523066 0.648231133742344
-0.175188975756849 3.27499237718818 -0.732201203187482
-0.712409448578361 1.55971004880648 1.06729874121817
0.424822520737123 -1.63523816120926 4.898008263507624E-002
-0.112139521488059 0.237811278496379 -0.914685849044728
0.264524328366342 0.148490973939260 -0.724769282085180
-0.499486788280754 0.539904661372864 0.161597467763571
-0.775144706945362 -0.173781234299492 -0.270337770282590
-0.310094826517682 -0.793117981607773 0.918015380598046
0.896830728033671 1.04475319307063 -1.28909312507121
-1.20903557868082 -0.915918165672516 -0.983266846145852
1.18769162071315 -0.549195032086047 0.680306609773618
0.608389141986025 -1.58403733402031 0.541046384520446
-1.92226929575808 0.373908216352744 -0.246370345510762
1.67135534912396 -1.41994978078273 0.665320400673527
0.582409866130222 -0.209125167544923 1.88553867307704
4.862709248994666E-002 0.514506494033707 1.21873488377493
-0.886699575013039 1.78632741736477 3.50856370242186
0.210035701208536 1.70986881642796 -0.508874524294799
0.504967623396192 0.573655292216925 0.944505169906677
-1.98333216350658 1.32167314621101 0.140122681124583
0.116567529128221 0.474086650200692 -0.356742566781476
0.330676294369310 0.776677004509162 0.567199749678446
0.612965714582757 6.338079884079437E-002 -0.259504018691095
0.703477307924538 0.180592416519896 5.034175299324978E-002
0.334750213853028 0.206383197834334 -0.383311613953323
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-11.4405540226155 -19.9388840975077 -2.80275983751029
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-15.6110824911689 2.68256336468863 -5.12889814506868
**************************************************
Configuration num. 377
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.187673695216249
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.83933054868834 0.575953253002193 0.139132986871478
-2.517044659387363E-012 9.77469723505431 6.287599974157336E-002
-7.918263508741370E-014 2.025669929500565E-013 13.7527020908676
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.15860909416288 1.80885702786239 4.968502652657517E-002
3.53021962786380 1.27672761152684 5.45368431473358
1.63417568533801 4.59220787814949 1.28975507965783
3.72471496975633 3.67075619612520 3.53200558299864
0.681676008992316 1.65501791315285 6.63612031014722
3.51076553222332 0.959624202601575 12.0488502760166
1.81005194304473 3.97603333253667 8.13575144874611
3.54892506774273 3.93960142769036 10.4377108986976
1.56465247069497 7.17369534030059 13.5297893777527
3.86888165835140 6.28706004954408 5.02053473370016
1.02097672165188 9.20965842453053 2.04519182633203
3.50825007337811 8.73661071456541 3.71508798818484
1.37308459663388 6.20752198932976 6.66822487351729
3.61159420647907 6.97677497332145 11.3732569899594
0.769227197308776 8.75248477910664 7.95863693904955
3.55567142276510 9.18755311044157 9.37054120700505
6.21397085243008 1.51375629490681 13.6380141325696
8.34185936697322 2.22891115764908 4.68182864426674
5.81015014599636 4.26594658865060 1.38681187361084
8.96104209862411 4.32789977777716 2.77153653098307
6.32780106770632 2.30561934633875 6.87584893263776
8.82649686806487 1.83198917991404 11.9234258952337
5.98458338437547 4.87727771129039 8.90691047249207
7.92481623817526 4.53368906945760 10.8072538093335
5.68545550412954 6.88405475170908 13.6348255196790
8.93732407650329 6.21844513190244 5.11506143005184
5.91362627664747 9.18795738227098 2.05945203753054
8.40545213863589 8.95797737488522 3.70443021202428
6.44506602245548 6.81645000372164 6.47628888857954
8.66770006878689 7.08515038968082 12.5310805204971
6.62084833504041 9.36439893982021 8.23914206127445
8.78763376719411 9.29328053897155 10.4160391851475
0.948626950804201 1.01779465366512 1.54865884564553
3.32679080733654 2.18868100028954 4.07897982248266
1.61956028224424 3.38299809135619 0.138006861824054
3.53482925288886 4.76677035379380 4.68939549699740
5.13758436035277 3.83897491868315 2.85089996544877
2.84001471045920 3.98609589075131 2.25075347973941
2.10117810587234 1.33814251073872 6.11698406306976
9.65882683032409 2.71375361741896 5.44010108218644
7.839817277548601E-002 0.313420779374924 7.37398579411920
3.62719875593592 2.69371309278990 11.6935138095465
0.591826910280530 2.90140447070183 7.76232336258661
3.56847407093630 5.28549191338051 11.2991515293429
4.87540799130132 3.64249368966338 9.60791814406282
2.16955319858670 3.45703160948388 9.66170724688928
2.27510754017188 0.840358416575797 13.0561770475957
9.52976881617746 2.53125135382739 13.3377414594640
2.24061538560899 5.88279453661380 0.479562662628208
3.73114225206718 7.15542915560884 3.64769225794769
1.84666797071104 8.49655764818560 0.799855848513008
3.79007872262819 9.49996779773190 5.17706943837893
4.48861438077951 9.50345028970833 2.59872638666468
1.91704116667449 8.97513269629668 3.37296951332426
2.86490919654174 6.91588115338178 6.27800563262980
0.568697674794069 5.26682005467171 5.52315891076121
3.12722814929490 4.11637724847201 7.21111898103569
3.85557683807841 7.72475170326930 10.0407444557386
0.497869222169781 7.55495274645062 6.84546857561580
3.27815457438984 0.389498684044011 10.5952392337363
5.03685309335283 9.79022470343317 8.81249775631790
2.28010270632186 8.98809192109147 8.37242167480574
2.34125730445635 7.67487094758033 12.2724637141634
5.998914079862294E-003 6.82172374737984 13.4554242344325
6.62774659944451 0.715731997265209 1.20276135723848
8.33537056092725 2.85850823575023 3.08807361206181
5.72498254920061 3.08921554026947 0.229563875044756
8.51496890035067 5.22349886091994 3.94904932111556
0.144582478645354 4.87558983300887 1.80228594050480
7.54475954425461 4.62180975522678 1.61851122761210
7.00072577681128 2.81140016925610 5.45655895621805
4.79237537066821 1.98203601048019 6.28522609584228
6.96964491821826 0.985408458798763 7.28183391132500
8.83167427336771 3.01642946460042 10.7637788184532
6.34313297126330 3.48614472164178 7.93666718505685
8.85275559396054 5.63211740465782 11.7059881617737
1.30000087481949 5.53703338675879 8.28633356208958
7.71376920855831 4.81280041518255 9.20801836670278
7.28092840068222 1.54344062067872 12.4728769051067
4.92245561682792 0.862640191709602 12.8060732223257
5.12184594561357 5.56403922046367 0.639638856334964
9.01302415468069 7.68422605241198 4.37569307563797
5.72027619792504 8.14308886002530 0.855395734207622
8.42777076699095 0.542773547613178 4.62051404987435
9.32606367428103 9.29764214524922 2.45288856908545
6.92601234050963 8.79756627349252 3.22070348499831
7.86443264671719 6.00335395006325 6.31365585596588
5.49061919662237 6.65527619839999 5.23445448782586
5.56849205669022 5.97166866106786 7.60495129537533
8.18652047659707 8.30563019197712 11.5765030922941
6.56091815595134 8.44163198386909 6.75941745531837
9.72655576522946 10.2892809681072 11.4766394887351
0.158880298812358 8.07949632953889 9.36813444719058
7.67991985728988 10.0878247395586 9.60769753991541
7.33358759632400 6.65872432815097 13.5143073548536
5.00324892725716 7.07855638212014 12.2331400100748
7.03848181064400 8.20417545332232 8.98892407349306
8.93971810963994 2.12044313548091 8.42149117421086
0.691904546781245 3.04763791148193 2.82352393367310
0.721489260369672 2.32939902681623 2.42289136328574
3.02012997974502 1.82365827190968 9.07090296142835
3.54490618901818 1.28139100541375 8.48894503880764
3.88095621130004 3.12431786603600 12.5921439094484
7.72140947582853 5.34936555408488 0.976514310749919
6.75612028731080 4.23801677066197 11.7274784976527
5.79585865759820 5.79562529695460 10.0541013696796
==================================================
Total energy (eV)
--------------------------------------------------
-767.330974080945
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.663017792228562 -0.449931718432624 0.627045231358547
3.51655515110438 2.56167868827177 0.602836660777104
2.97932298536828 -1.00004609429287 -1.69360219136645
-1.20135667629190 -0.918712870808535 1.77788997981477
-1.66075390399871 2.63458185984992 0.131133364110488
0.722394662062188 1.38062828714996 -0.571391067980420
2.02451305468315 0.669177095881799 -0.423626621584846
-0.193747955353341 -1.43215733757193 -1.38439854199203
0.164106531726835 1.51605052014261 3.58180317540482
1.36635910425400 1.04963139561360 2.70688216544317
0.367197870939070 -0.889143904833478 -0.582794223291268
-0.243265833839426 2.23682148171237 0.325877655912484
1.38684089639602 -0.956449320213181 1.91964777326718
6.087811872193234E-002 -2.45839069674182 2.11971687705338
-0.638260423696331 -4.07992038049828 1.29410539648021
2.51257793263305 1.03289826656117 -1.14710771211669
-1.59172204520444 0.644079301927836 -0.981154509477359
-2.41741746600752 -1.64395332334060 -0.552049583375146
-0.543668662283388 -0.817261218458199 0.498596151527555
-1.06013213181100 0.272503263940658 -2.09668265417506
-3.44441286205908 3.42419373875872 -1.25510033085561
0.425745595401518 1.34398731082864 0.330354520680925
0.336770125025811 -1.09030825210952 -2.43054759377558
1.57412971201093 -1.04262673564144 8.034147652523232E-002
2.50369724990887 6.410195009164056E-002 0.638449830881595
-0.226227192088602 0.969255263956425 0.962986261303878
1.79193487100047 0.671105394134758 -2.12205709184899
0.713320600775480 3.09141405074810 1.99069661570591
-0.864189912522742 -5.755800297102664E-002 3.68098949323528
-2.68193430762301 -2.48547343313518 -0.645633022832847
-1.01424444556500 0.821113980427945 -0.386567362575334
1.65303461561478 0.149416484202943 0.869746301985421
0.436368625708033 1.47751089864845 -0.825703401833992
0.438765577206177 0.260266877102570 -0.471545432986458
0.108997639265988 -0.660278217532647 0.623130541314220
-8.629709457432030E-002 -0.243314545619312 -0.275179795863816
4.06679892801591 0.524455350599509 -2.52593263716935
-2.98470812023279 1.21088946619237 -1.39268953839588
0.530731024911247 -0.559547908885854 0.583447433927543
1.21332109477719 -5.424483178619726E-002 1.18728423613838
-1.15841339802638 1.97207591096616 -0.223031132820274
-2.877339857548269E-002 1.07073198760674 2.19081266873461
-0.379667248918271 -1.88593420558454 -1.38583306251913
-1.37766199557245 1.98030877492394 0.326698897066137
-0.349453691025251 1.48679933049741 0.747860111114834
0.720073019246555 0.687182369149949 1.87738693078837
-0.921825318902312 1.09714540986344 0.200694740047678
-0.893819582915841 -1.42144801887620 -1.80651135820941
-5.801139865495947E-002 -0.650560564391796 0.626170814045937
-0.653863121194328 7.643584020493376E-003 -0.495299356017539
-1.64982996448677 -1.29307259409938 0.218087164096711
9.135393640806548E-002 -1.42235022527270 -1.63298348862548
-2.64496360868489 0.164066578181450 1.52388182107087
0.107761513760026 0.522004988402275 4.357786923746673E-002
0.218604930299797 -2.07595378088787 -2.19413503147244
1.44831893635605 0.724959981452597 0.789989939648400
-1.93860535976614 -0.620217264764595 0.227914641860517
-0.440198255330978 0.435063261864225 -1.57116234565009
-0.364377165806460 1.94089176826005 0.366589994098683
-0.506075071565057 -0.671242542747378 1.34138659813035
-0.828941039589825 -1.80177345516338 -0.194311199777045
1.99179188245513 0.606756803164705 0.241517266860587
2.24881714483247 -0.929193707616110 -3.36549982690405
-0.726969960033797 0.228763452677266 -0.988451177077608
-0.592910197977413 -0.417226530404693 0.837675557996512
0.380073720951908 -1.02986226354517 1.10935359489933
0.212785103429339 -0.297173595260367 0.898363664146832
-0.500552256336494 0.275122194653419 1.21176292685518
-1.27752275483677 -1.24126420241626 0.714245565732390
-0.939840850866082 -0.152123538507480 -0.185013150319033
1.98601819349438 -0.464775078311396 -1.49533402529266
-1.79665410652284 -1.33967175406643 -0.672249439674558
1.90762498748976 -3.25849663942604 1.52177898371428
-0.734675363380140 0.511420764169135 1.05096948292653
0.392081099481785 -0.514943003411062 -1.49148294635582
0.202507675362854 0.939952196559039 -0.127973065837048
-0.792509942126234 0.740742482833458 -2.22372411544807
-0.124632833174838 0.786976840384151 2.12771543186185
2.06894892724079 -4.335199724806163E-002 -0.860556576437706
-6.667429838712614E-002 -0.651765396080365 0.778048756102838
0.562998812191921 -1.25770283065622 1.20429664847889
0.163947743436891 -1.58167268085107 1.33190300440823
-0.794181818296282 6.039490356923131E-002 0.301601255704453
-9.061152566765165E-003 0.764915644249821 -0.608340077097638
1.77386114512134 0.345624110974056 -1.84926343819967
-1.76984050521147 -1.06850982546088 -0.408540075712117
0.295408242478010 1.09369193842688 -0.727145989562292
-2.12538079047346 -0.749359509988083 -2.12863274242724
1.08694369395959 -0.478953155046879 1.57364823083939
0.186325201601954 -1.05500338039495 0.146358439211120
0.294505685827116 -0.656195382661314 0.407641733889402
-1.99971999387060 1.43826440131332 -1.255571217180410E-002
-0.849853944323894 0.821160670967199 -0.575248091397237
-8.122278162374025E-002 1.00319492117554 -0.437111145639849
0.812249889779057 -0.104221899590132 -0.560465079133173
-0.715772474249657 0.931310590604179 -0.221059834633632
-7.380579080225391E-002 -1.38214117997383 0.356766251787103
1.934806314531583E-002 -0.272417309693326 0.285644014643213
0.576522616059115 -0.499635905670391 0.354365198216091
-4.070606335218162E-002 2.919585736013797E-003 0.418428799533837
1.83262674601510 -2.18757406533508 -2.78425310586474
-1.99451827390847 2.68329854971558 1.67746128052202
-0.266329797922829 -0.417406206180510 -1.48542567963686
0.228720469164966 0.856564098300294 -0.727227938812300
0.342467940681163 0.183225350033146 -0.541313794748201
-0.365428497095819 0.352542723320009 0.146946647850614
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-16.0642160029697 -29.2913344159423 -18.2566562163935
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-26.2370877027875 -10.9109507073387 2.652631903967543E-002
**************************************************
Configuration num. 378
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.188566871382288
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.84460887745310 0.577517195145342 0.113288159200232
-2.531781063883951E-012 9.77544043601094 3.858412070490377E-002
-7.850324491200656E-014 2.050466209008374E-013 13.7378116770901
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.04882728784547 1.79042810980873 9.257805110581280E-002
3.64576156379793 1.30393304113139 5.37700133188470
1.67715824754893 4.60743265236656 1.22029045315918
3.70008459569684 3.71550693884359 3.50211075737441
0.751461466096309 1.73437947851160 6.60724835824844
3.48907589952669 1.06951924643887 12.0459834417661
1.81219427098352 3.93870718261075 8.13430930352814
3.56705027825721 3.95172400853724 10.3922829506930
1.59363529517351 7.27643099983594 13.5960875016563
3.90849621958882 6.32583816483456 5.15931827224050
1.06830083325453 9.22866410661389 2.01564438008380
3.48833738426435 8.76541800064022 3.67255551338547
1.41977988100478 6.22413356629955 6.67847964098250
3.60982067507965 6.92838290327512 11.3407790189667
0.774165239099200 8.62608378464113 8.04055876113157
3.61557977784425 9.21438029484035 9.32087817284478
6.10868884306156 1.47957102761798 13.4472353355229
8.26189641092532 2.21957532893743 4.63597991160528
5.76609135871213 4.31069452078755 1.34604048605987
8.84876323136782 4.41379912620056 2.75399401194649
6.16007915903436 2.34451068234239 6.71339654661094
8.81490903628029 1.95395974650389 11.8903679720093
6.03757762883476 4.77325328965633 8.80514532111155
8.03721661536902 4.48676224075241 10.7993901775371
5.73131857792743 6.81448309138592 13.6304537964301
9.02129399629943 6.26744292962260 5.04795134784556
5.94648424674153 9.19585303575690 1.94403103770784
8.47023555175870 9.05434028000563 3.67554213144268
6.45127692751885 6.76650398848015 6.52597182675784
8.55868444126705 7.01502654500609 12.4704043981274
6.70934180241126 9.35807220873870 8.27364688349056
8.87743185909165 9.40472191466552 10.3844831474348
0.960414145520377 1.00397078195591 1.42719249980885
3.37805689644026 2.21547623533566 4.02889484680176
1.68847113404885 3.26938022149355 0.207571041237493
3.44757001214413 4.83190539977537 4.69854133357348
5.32314205976551 3.74437458881553 2.80238305957394
2.75262581559849 4.15667272184977 2.25058868098953
2.18417242265237 1.32770090940099 6.08837161014812
9.64293128008729 2.71753048635146 5.47988613727860
4.598477751753453E-002 0.355371304358309 7.51523642372002
3.63071059894829 2.81281683313504 11.7433740325370
0.541110020827734 2.76444122821616 7.73199275230472
3.35497097041730 5.34950519818477 11.2751061344341
4.88901541651829 3.73129327886893 9.60665405917899
2.15338904175807 3.50590211480288 9.72435324314419
2.14397075738515 0.976844755941748 12.9323360784816
9.44457024108421 2.42018345107960 13.2565859099568
2.30885628427052 5.94146586833360 0.617769993005711
3.61284096082535 7.11159108199045 3.65500927786187
1.86205925224049 8.42111108187807 0.931983023272478
3.89647080235279 9.46206522568902 5.07284952404292
4.45377993841689 9.49140527708988 2.55945436351871
1.86670215727650 8.96894268142544 3.37683118334991
2.76758182542124 6.87295161407367 6.06463342208349
0.728210506343064 5.36326748349926 5.49670106678271
2.90414325582049 4.15806841200154 7.11840053139500
3.94428553170210 7.74789855807739 9.96944050137167
0.538131924188709 7.63650600874422 6.81548524803294
3.13360698694038 0.434569546122490 10.5554157154896
5.02240064809923 9.59699437267028 8.66118516621881
2.27772647140880 9.21366645253423 8.29060612725092
2.30836126528690 7.58146283448060 12.0977162934087
9.72219923569361 7.43269182270999 13.5023255613894
6.50027958579903 0.718820660681755 1.08824307355433
8.34519057068999 2.94680484927707 3.22770128525079
5.83617726399286 3.05832474210060 0.264855624192144
8.36687335367019 5.26566746945136 3.94261321923661
0.113043990468707 4.84064687472798 1.79348578840294
7.49521063390580 4.71137393584031 1.57392586363310
7.00053607457939 2.85133519783566 5.41892388216299
4.68491684897632 2.13532149603774 6.27148322987238
7.01848014253655 0.945071822450028 7.25531643018295
8.98199827468625 3.15228092671525 10.8798931553344
6.40426770470246 3.41740073741722 7.82384638834896
8.84172946546598 5.67007417568750 11.6409863983106
1.31498625986977 5.56470156607635 8.14280254355463
7.64049083124694 4.84349673188527 9.31996740766131
7.29274733386760 1.68640547068187 12.3461448164145
4.89022348082522 0.678047370308310 12.7583916137747
5.03237599981062 5.57518809468954 0.657781289044662
8.97611021321109 7.76645556938421 4.41845993626027
5.71404030467748 8.12772057457332 0.834284034211309
8.38206022499427 0.615155293030105 4.50143105212542
9.36671131454515 9.40455290960039 2.28587929761032
6.96651303761210 8.77678424604893 3.10493321298653
7.98254979444827 6.05943762834945 6.30888695095319
5.47633507508300 6.70100505540446 5.15782900413410
5.58979396430015 5.91703318101693 7.66533156757646
8.27279821273841 8.31741266928860 11.4839101440452
6.55000891054439 8.34670599015928 6.91165646129859
9.67132831890767 0.599997801373129 11.4267561953667
7.202652207163873E-002 8.03350984080867 9.30792214909106
7.77827349349189 0.561540030694940 9.54163831463372
7.33423502784604 6.53950194342008 13.3976805901750
4.95279561038807 7.06091858326034 12.2912355368263
7.48164313362066 8.25667927014906 8.85885204435107
8.53928874129629 0.721277618073578 7.64126477266480
0.843298448303646 3.13025396484060 2.91498307734047
0.587935276364929 2.17247747086618 2.62323374741635
3.05064910888600 1.80918079914821 9.25762751440279
3.90947460456620 2.14747682658064 8.45043549205228
3.67776184862545 3.27014889797651 12.5092579559167
7.73338816124418 5.43027844240535 0.998562717523914
6.85791533039308 4.44922601470237 11.5882660449913
5.67087597131626 5.68274944784622 10.0008728462083
==================================================
Total energy (eV)
--------------------------------------------------
-768.345787068753
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.668006472674833 1.15082528603817 -3.00694390576892
-1.69345254991553 -0.235646745515195 0.187094761242817
-1.60415399222247 -1.00687634964941 -1.10177989310543
1.21904564344350 1.53672173067993 0.723537601736267
-1.40594771157327 -1.94447640348653 -0.520509425642095
-1.49549342848734 -0.461635420816596 -2.30692149823809
-2.68798805216616 -0.347557501582003 1.04871930845910
-1.33535281400472 0.990463951974531 0.100851748138456
-1.74822688378102 -2.53681035771695 -2.00248596800300
0.398660872373545 -0.638438824184638 -4.18295736694971
-1.15166766883061 0.852293510275721 1.20466455974696
2.251756955340885E-002 -1.97422015477491 -0.720242061036029
6.845585604827981E-003 -4.354787637653864E-002 0.506620565414644
1.31055155262714 0.482803437855897 -0.328120142419153
1.07371140060449 2.49249861760619 -1.74023540472788
-0.403329138640184 0.182225129260436 -0.461423136473664
2.25975642372101 2.06699299546283 0.963508371791995
1.54662060245162 0.498700112981771 2.72899452601772
0.819150122286136 -2.66171365495523 8.261325548771384E-002
0.395349403993206 -0.232968182957215 -2.36165950535262
3.66174469420408 -0.195428418269931 2.09631365980559
0.139588911574947 -2.03391105569111 -1.17235788773568
-0.224643941845017 0.191346694535745 0.750317507389407
0.924847105700381 0.955543119073687 0.624806517174432
0.774250958534359 1.64766556135176 0.135507797775336
0.180557839944113 -5.713251135148904E-002 2.29016232923671
-0.710090187063863 1.32605623352515 0.936850367178540
-0.585641132582439 0.546663428836127 -2.29349558987315
-7.431219981950969E-002 -0.220000862800242 1.15877542508285
0.834885987819495 1.18684758933875 -2.56919102209996
-1.35847400772221 0.176077961992480 0.395614804848984
-1.73154338751078 -0.109483932574737 1.23912578101027
0.165972691686710 -1.02158177463007 3.04537223453074
0.524951460605889 0.132162277494515 -0.779907747193180
-0.350246023845109 1.38825074781111 0.323169212670707
1.39632904804006 -1.94098478114790 -1.50114500173813
-1.97014471805638 0.659697796687978 0.286761603986413
1.55542582895006 -1.03505470782374 2.26718268189684
0.633157826124168 -0.593408740711160 4.408310661368074E-003
-1.21341925845243 -0.894555346920533 -1.18061499490616
-2.27174582393902 -1.42823594154339 -0.726776295442255
-6.328146112346497E-002 -3.16253596427519 -4.09660887743999
1.86704696091899 3.91469021116551 2.66212976483225
-0.233226978966611 -1.86474496674212 -0.818974029739194
0.252302377521247 -0.428544371516874 -0.149684486824450
-0.215290911077081 0.977740334693368 0.246468238628926
1.00954120875085 -0.184231587670077 -0.341600336459751
1.52946907378814 0.727402025717084 2.61518321483701
-1.19224788460382 1.51633047744373 -1.69801942635819
0.103255995596992 1.63862849195326 0.506783386529018
0.540178157485717 -0.575272708339224 -1.97785918901867
0.191120112553089 1.90497392101104 0.759668136814562
-8.861590807823796E-002 7.599078767239906E-002 -9.548144747455520E-002
0.479741443724618 1.25312743977635 0.431148138326909
3.833999283355733E-002 0.880033955467607 2.03860706077247
-2.55396986043736 -0.249943318699402 -1.84249226405121
2.52820572794952 -0.875401700425762 -2.02492522475789
-1.19343958998729 -0.695968208346617 0.848374594916965
0.210991819753357 -0.372829502520765 -0.373569685402588
1.00144304678884 0.119985892246075 1.88658746267654
1.35538406243323 0.303235493511655 -0.181386964480245
1.56876597862787 -0.735396376769697 1.15262681022847
-0.811089423243435 -0.104996539988281 1.99816665981375
3.86194130470809 1.01088634615849 0.912481576450721
0.186066730569779 0.220008024804390 -7.504313831052391E-002
5.695180699560821E-002 -0.286869454359911 -2.56610010781533
-0.863111496375781 2.827313756751744E-003 -0.233385330466539
0.384521831397736 1.93451002587223 2.04507302013492
-0.149723927091648 -1.39955973155875 9.999776436964751E-002
-0.676449169696024 -1.56946188635240 1.25214977938902
0.237252558882080 -0.829684752110811 -1.26866195183382
-1.70225866486985 -1.64308720642345 -0.725208441173355
0.416386584221592 0.287587584494863 -0.416893549892246
-0.156351449840576 0.843384978939710 -1.00329943982818
-0.408591005908887 0.867502476964211 0.152010734415166
1.08982363018312 -0.153181455012077 -0.667209996643813
-1.44520634647894 -0.175576758658329 1.39174206982834
0.641923823765067 0.211004803353393 -1.03661664693122
-1.73771466693719 -0.898055306833066 0.434606488443672
-1.34589041585034 0.221797177567218 -0.469507959061227
0.706720133471738 -1.11140109413499 0.937144650352235
0.571706596672493 -0.567993826055249 0.385754327924990
-0.393512132475120 -2.21134118001124 -1.50050615565882
-4.508827372599177E-002 0.485273374357370 0.572433948786581
-0.696983923650698 -0.786194578887911 1.28755095060072
0.110043587172393 -0.280305557663831 9.053169930682214E-002
-1.08860654359903 1.24191718172773 -0.535499076198622
1.25189852662760 -0.505086168189316 1.60162056082698
0.986203063823747 0.146259333235371 -1.03980417154676
-0.475637797273836 -1.26607641364041 0.348500002794166
-0.114382405378760 -0.703456160392047 -0.997810221515671
-0.584246529851179 1.33547356251292 -0.226103778887503
-0.429116157768637 -0.186793606770603 1.60727788588802
2.229674246224762E-002 -1.04666144510380 0.116681094422426
-1.65968273431555 -0.180166190931251 1.19384260750959
-0.769666130493439 0.644270337123506 -0.853617083175384
-0.162307578389191 -0.580830028311225 0.590345711838825
1.58484204200729 1.89385182784674 -0.431968395725469
-0.831906950678643 -3.27043150481207 -0.471270745032319
1.07022373497009 3.42027276778652 0.924753465878091
3.12350756355779 0.945338611178999 -3.54288757604326
-3.12169349309529 -1.49184688421692 2.66084508905788
0.226351324920584 2.96583501132057 4.94836357090291
0.574038808674406 1.72043989650750 -1.69698143345346
-1.08430131335319 -0.708200131546559 0.805562282962645
-2.320425069659501E-002 0.544334962433556 -0.292197678241316
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-35.4171298669342 -9.02379624054348 25.9800696012257
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-14.4302740058135 12.4953560192531 -6.72836004001334
**************************************************
Configuration num. 379
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.188566871382288
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.83707332981333 0.568132107514614 0.104240615364162
-2.531831132878949E-012 9.78360279370353 2.825369443258401E-002
-7.836407893849409E-014 2.067624221665631E-013 13.7224463653799
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.10391387131366 1.76417020375000 6.910638649182566E-002
3.56290093362181 1.29959578439603 5.28465601532995
1.68473754716193 4.53532842609068 1.15178379051994
3.75005417652683 3.73864288678085 3.48484608480760
0.764283727086475 1.73430001309124 6.59291620230529
3.41241287518558 1.13423826012987 11.9973240221820
1.81531943172739 4.00256937439640 8.19886915821731
3.55589335104117 3.95929924854836 10.4217439026494
1.57333182445946 7.17046399454331 13.5983116802045
3.87207570082734 6.25544792940064 5.09126541755501
1.12076143664468 9.25510689961802 2.03443435549140
3.42477859721468 8.67949970038881 3.71282390088098
1.40564855401694 6.28841402210362 6.67418639838768
3.65565693284164 6.93132641282026 11.2980069983318
0.797494184643062 8.67293796055935 7.91903038328151
3.62918074785083 9.16441248916169 9.26851761201901
6.08854335825172 1.54676529006713 13.3870608434739
8.22697469157961 2.31333447971103 4.70495346332481
5.77114447338386 4.10080934317838 1.43661763461378
8.77974537128251 4.48726744698434 2.65641264668615
6.13313402015677 2.38511165706774 6.67783530463224
8.81691436928358 1.96762117043700 11.8368125618316
6.09202999118040 4.76570667992285 8.83027012366709
8.09288814751641 4.50239172841257 10.7843340832867
5.68509674101131 6.77327370755849 13.6275676975036
8.97486560383803 6.31589919769628 5.12173713511322
5.93735292354872 9.31662287932620 1.84499967339340
8.45214768785209 9.15061296326997 3.54929366924883
6.41183141058626 6.69893200964602 6.60909385763703
8.56460498412476 7.00448617668420 12.3823490376155
6.63902530371033 9.33908303089849 8.35976983987461
8.81198926944510 9.44160799400017 10.3812876752510
1.00947747665265 1.00605053379998 1.47717940648370
3.46386829477659 2.26524538503386 4.02950806387828
1.66513348563269 3.30037947487234 0.127893156982231
3.49486277169632 4.74930235072047 4.68300342113858
5.22797852647173 3.61697027390338 2.85786580086516
2.81828025705257 4.20101734893842 2.26456341043055
2.19544224439622 1.24917767750543 6.13492780934597
9.63072066836072 2.61031251882430 5.49586082967366
9.81111298644123 0.818847892583096 7.63938863652178
3.55011120642926 2.87370396866212 11.7729424098705
0.682554091731953 2.84609361156595 7.84673014726740
3.15998622744858 5.33827775779761 11.2116897348138
4.83718084508990 3.79248558870106 9.60886428063346
2.05475312573215 3.60678529588513 9.79987474458377
2.17803892770251 1.11596376050974 12.8493307612551
9.47409943266625 2.40038963873848 13.3381307548629
2.30880985924062 5.92989769125530 0.566511393100811
3.60222101606721 7.05314982947227 3.66323768153827
2.01514662936356 8.48217614196646 0.887127787370996
3.98287200412604 9.55768732206445 5.04508650771018
4.44394950601529 9.37426164698578 2.56867634608146
1.84426275732384 9.23636252366551 3.54794546665004
2.83619843927253 6.91709611576952 6.08391928674725
0.623558961805966 5.34343936397049 5.44712943489025
2.92112600520168 4.06115062050274 7.03232008719359
3.93142148410436 7.73711836428647 9.91154560383991
0.524915342861098 7.63436081235967 6.74087001947018
3.22208212578537 0.377317147687731 10.6097805452406
5.04576222157292 9.57449670344427 8.67827887517517
2.39366159245921 9.21468086529408 8.34381852240791
2.25053737235240 7.58286395777531 12.1347046588689
9.80066746033216 7.68998282462197 13.4672788095394
6.48897055399487 0.848328188785496 1.05949222296578
8.46740164394192 2.84937352286929 3.04557194862362
5.92414685670530 3.03992574955574 0.283396207364086
8.27236462698691 5.38946750431428 3.99460897606210
0.203052609614551 4.83536779675624 1.83408560145355
7.49300844735706 4.81936160810363 1.58476173879928
6.92520861467595 2.82453883569027 5.28910763128459
4.62992534488223 2.06359050779170 6.24372015453328
7.03928764298270 1.04375083972944 7.11149495097707
9.15332712178842 3.18983169948683 10.8725538165485
6.28154562910918 3.42101583816053 7.82725072734888
9.04517014999487 5.68258353258664 11.5588039883679
1.27889527914665 5.58106066049934 8.11516692371868
7.76789761627695 4.83892427545502 9.28521134547115
7.27455617365943 1.79367803160523 12.2318310562139
4.80926806822974 0.735551541748983 12.6646003754423
5.09987123307791 5.45692987296454 0.771400908565117
8.88436075444246 7.82296974094306 4.51832131721077
5.68220947646089 8.15374936665508 0.697190306970393
8.30353724808587 0.675659349403757 4.52226266201976
9.37135255843493 9.35701197614683 2.22854160276500
6.94779437467418 8.71163304165083 2.96547120408615
7.80269680283172 5.99844246273110 6.32023182588006
5.39992057494560 6.69772684767765 5.31868172067383
5.56046910113057 5.86460058409299 7.65643786803299
8.19247088871333 8.19714696079365 11.3153294676831
6.55035102894371 8.34977432420607 6.90616178138407
9.64488315689899 0.667596721947684 11.4443817111948
2.151914401467021E-002 8.01217088353653 9.26604180025643
7.80603375042779 0.684706623110864 9.63367853230407
7.28319782875977 6.49205820293857 13.3520048494588
4.98390582317729 7.17977710009924 12.1651882269316
7.08239777466555 8.09293292070823 9.24050475873305
8.02653075975171 1.12895746926518 7.46474251276411
0.737654201210506 3.30100272296689 3.29903854186811
0.642549905911744 2.46550323239556 2.41861784695339
9.39503791160488 3.45467687292627 10.0981917604137
4.05832255787469 4.42907339958424 6.35056212341834
3.33700017497026 3.37099893639437 12.5749986125552
7.74503171797598 5.37645837003286 0.801674528498087
6.98291132077232 4.06658561579212 11.6777012092011
5.85120957486082 5.67706153717928 10.1093328308162
==================================================
Total energy (eV)
--------------------------------------------------
-762.289644836343
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.114618399416506 1.11837822968577 1.37067072545314
0.500374131695082 9.579731037661229E-002 1.38451313048461
0.139713190685983 0.727267427463945 2.24382515886109
-1.53352929390987 -0.496625712913757 -0.433437457202110
-1.19868742503458 -1.51219083133370 3.60522323205051
2.96699135320907 -0.615706770353903 -3.76052983423317
0.408431118661362 7.310868623919652E-002 -0.838631333458955
-3.26706472769846 0.833871909502554 1.02282215483937
0.621679572767204 2.98094621031431 -1.31402669697589
1.72413101875355 0.506282337706164 -1.30244098726890
0.133115097521718 -0.416076018837022 0.216689210451597
1.65184365161322 1.54036037657394 -0.500493453457301
0.452440602094324 -1.46500174799743 -2.42068892135725
-2.77102537126123 0.290270087813102 0.771483336572259
-0.113529633656521 1.81668017696263 2.69683464747532
1.11376265195893 1.34113731915538 3.21824287995216
0.442639589233735 -4.327398674423568E-002 -1.15154205153295
4.51054168821309 -1.99472722619184 -4.89324446283878
0.922378105749350 2.31416953662361 -0.331481787505362
1.55314010498942 -0.296661481347867 2.46998060381485
-0.340827168288038 0.534481901711826 -0.768100962066296
0.159479361900206 -3.25713018062324 4.81932411689231
-1.54908917006707 0.845555247687561 0.528513447033619
-2.06420279284140 4.55365579989144 3.10002912738078
-0.790441960353931 0.651602830404289 -0.344047396120110
-2.81734340568786 0.526821545527293 4.243026872500083E-002
-1.91815617267558 -2.70220552021731 0.947231010195034
-1.62742420087782 -1.74467041193600 2.21367046937706
-0.939170631158068 3.17657267094477 -0.592772942224021
1.28989559723804 2.11234486959460 0.955457803611220
0.148457827771054 -2.40263195040195 -0.638018086761950
1.35290112051709 -1.99350086762416 0.105560061093333
0.655986878488321 0.292206050072722 0.534223801677055
-0.759788364292872 -0.433003385267916 -1.10141187122160
0.238471016266630 0.234216934356587 -0.544585322732878
0.285925983843513 -0.213710215991547 -0.175508188046526
1.71177711939106 0.419914304599220 -0.467892383493398
-0.246236857498015 -0.386403271068148 -0.309438660164781
-0.477016926312462 -5.727410014295209E-003 6.616751169547418E-002
-1.02210176233511 0.786330602822830 -0.377618295377271
1.05594439899001 2.75589408886438 -1.93984001514670
0.876679881273228 -0.539572991971153 -1.09505047399624
-0.316552389411920 -0.701111868210436 -1.13512036081720
1.46462173176025 1.01886837873757 -0.126663632276816
1.34009753641640 -0.491012351500192 -0.906208245555994
1.14936209054435 -1.365149465044974E-003 -0.750080147175360
-2.39464636822104 -1.50027249919845 1.54058622820394
-2.03616986271971 0.165419509383170 -2.31213062119941
-0.711349464718136 -1.24994531005546 -0.328257267144095
-0.708420003607805 1.52092883009404 -0.325674803903712
-1.45042668161979 -1.09721706086946 8.790193548987180E-002
-0.471820540868262 -1.22720308292793 -0.733577040792087
-8.402199525027074E-002 0.224080898695065 -0.350024417423207
0.350577630278667 -0.706330068968029 -1.49799967280057
-1.95189460527782 -0.437240531874069 2.11852618462321
1.28970945247111 0.817788334530866 1.58264533709459
1.31189427672624 -0.170812230667831 -0.196764765561911
-0.718760797416782 -2.06485888254919 1.01280657212505
0.157622453509959 0.358825160011600 -0.135461820840371
0.437907055444877 -0.126502137933398 -1.38711550183731
0.656043285967087 1.62248847553544 -0.465611345282728
-3.61934564897869 -1.04640193351995 -2.33499372200685
1.81098961206771 -1.04015629706095 -0.397227960398107
-1.97833427176604 -1.71180705227499 -1.37506750900500
0.275135126813020 -0.857421762339227 0.258844686150999
-1.17451717987969 1.19702583744535 1.42685979268549
-0.743607244581072 0.105609047448646 -1.17793854591160
1.09748763946584 -1.87335490446264 -2.16668013708778
-0.950112611502797 -0.211507157587526 -0.763884768189056
-0.946378170815975 -1.25838715137394 0.190804604898828
-2.99208555252197 1.34853240214864 1.80318113762433
0.737259726294520 -0.893223837352964 0.590040555265143
1.28697137525324 -1.60702831156621 2.08329507630886
-2.17709046754486 -0.237626896277245 6.35029394057642
0.836300954673656 0.685028403983459 0.378301222074145
-0.676468253694836 -1.18952341049400 -0.450853943626744
-0.405802168389443 -0.271338423043660 0.868164532911944
0.583226418903053 -0.818717988506085 -0.988920209247716
-1.36923454538722 -0.577650693919660 0.329425356868730
1.78906391785517 0.884031838337704 1.28909330736729
0.607799509971208 0.610453194507094 -0.591991403655206
1.337715464524832E-002 1.85704102893268 -1.03524571923544
7.017777723719387E-002 0.538176925565164 0.555202497576304
-8.690849770703652E-003 -0.594010148962047 -0.825739784495749
1.19579000994829 -8.007420149443648E-002 0.463988295098356
1.06120785906543 0.915823733951741 -2.653602595885439E-002
2.62984901899097 0.280230504607261 -0.677258472288140
0.551256151442011 -0.355361247359783 -0.229695502082041
0.241799534054346 -1.30448647207713 2.42442277952816
-2.036562294510045E-002 -2.925023353437737E-002 0.858721422575243
0.512805169753095 -8.297312828576606E-002 1.24407557547661
-0.103410987583562 -1.11301000422056 -1.25457526677179
0.152138822690524 1.67621631564467 8.253055783128309E-002
-1.56394187335102 -0.840476977734991 -1.35853008799050
1.51869057773912 -0.138908558490670 -0.947386982869226
0.832478829086515 -1.11475720348483 1.72226520011899
-0.262957008489398 1.20000683142856 -0.557770365728026
-0.821870372042912 0.235400869650924 -0.703640286658157
-5.091193698360007E-002 -2.15078254822388 -1.73697368110730
0.353832594546172 2.23166291276322 2.52444742754069
4.95643433141818 0.729226378252196 -10.1032812920005
-1.58228106819669 -0.488066615135677 1.65365232395640
-0.527877211489913 0.627586874019768 1.31250540596540
-0.306730767046138 0.553165114449354 -0.481318470882394
0.333747178991236 0.263615616635141 -0.331189156294756
0.154787847451624 1.636838897539715E-002 -0.638850278787956
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-9.57657044926742 -9.63660256742511 -2.72759966941379
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-42.5200229124953 -4.28611995292932 -9.26136544683371
**************************************************
Configuration num. 380
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.188566871382288
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.83562626100214 0.565135719134092 0.103082558613916
-2.530662862371942E-012 9.78427927448773 2.692241084855592E-002
-7.835393867828786E-014 2.061607815238471E-013 13.7206706898575
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.11682423452121 1.76030231160747 7.071120793306286E-002
3.55379123018753 1.29181094152152 5.27233159651089
1.68921365161234 4.53286316862071 1.15503743501746
3.74886963611319 3.73124918043459 3.46919036086477
0.764704566063151 1.73020491864013 6.60640384942727
3.40958617540822 1.14108603857622 11.9876102778951
1.80611687729610 4.01931389579379 8.19391060601119
3.55577985219893 3.97223920337219 10.4277227769300
1.57315471370412 7.16675802883772 13.6027591041108
3.87438269292184 6.25610746158061 5.08344921745159
1.11819580173477 9.24795440875658 2.03551862057048
3.43790322395014 8.68714964087754 3.71192200259014
1.39637512386323 6.28756375957984 6.67490129118296
3.62891463218384 6.93517899131176 11.2917358026558
0.780407915348400 8.67903920457654 7.91202098936637
3.64133057595431 9.17039061501171 9.26998245566528
6.07727069313771 1.55366540479892 13.3753547838176
8.22164127326969 2.31415908666850 4.70937334697314
5.76865632930930 4.08403873990056 1.44208706727440
8.77904299038495 4.49566254535488 2.66081271699985
6.12060092836469 2.38028549824303 6.67015929603678
8.80098891255849 1.96695726860525 11.8395884094185
6.10401759459202 4.75196825516082 8.83641499768719
8.09415133919881 4.50645937621716 10.7891194723495
5.68383467345281 6.77748127424881 13.6235151882618
8.96212122069037 6.32466062582858 5.13467910926276
5.94180115015916 9.32272420208676 1.83661623633074
8.43532444416573 9.14739540138932 3.54473424458758
6.39981741109804 6.69745969999530 6.61034568723076
8.58208778147003 7.01138739837971 12.3874314785753
6.62426444401400 9.33414407796617 8.37232978637894
8.80981169833192 9.43098218172999 10.3832421466513
1.01439324259419 1.02248810042021 1.47444994648806
3.46365025767565 2.27558573452919 4.04155300502197
1.67558599548689 3.30049805699990 0.112034136622600
3.50762973217808 4.73862634979900 4.68304397442498
5.23469805192098 3.63403336031811 2.85814900932395
2.80958857672617 4.20847163856064 2.25706703404060
2.18328188265369 1.25954557945650 6.13252111030352
9.62926525832102 2.61488766334176 5.50049973362835
9.80759272824315 0.842686536882997 7.62301727409643
3.55292975562885 2.87453270994518 11.7677799661058
0.684157961511123 2.84525839896975 7.84375681454204
3.15363952373928 5.34376023259954 11.1967194487245
4.81567292222555 3.79443482934622 9.61989513137596
2.06446316907176 3.61990549390885 9.79992772293597
2.17250432865721 1.11746682504095 12.8442238758599
9.46970485553243 2.40433149602655 13.3397888970989
2.29612338097736 5.90918531865233 0.555330766858465
3.58392371146919 7.05056449978740 3.67192442910991
2.01739700586693 8.48687264806718 0.894787045663489
3.99108129332866 9.55710618759310 5.02682803187543
4.43276457490212 9.36916511645035 2.57361467771407
1.83768379610069 9.24838963729534 3.55671749440325
2.85148006050132 6.91139375872862 6.09012688165832
0.615153059617942 5.34368607161487 5.44642798765889
2.91460511389924 4.02314182551573 7.05303636736876
3.92015367244806 7.71453957579085 9.92181654700161
0.541820709633105 7.64317895380118 6.76095623627839
3.25189654676632 0.349163363578122 10.6047089327772
5.04484626915564 9.57734694067174 8.67879466979618
2.39902357048178 9.20980589302596 8.33880012909317
2.28115342465738 7.57447917791491 12.1392807352947
9.80126470105109 7.70485807955641 13.4633860963914
6.49466717412793 0.840935866894550 1.06997741242008
8.47759598429926 2.84640649166906 3.02561104938483
5.92564375931534 3.03950232752316 0.281585888670439
8.28195743137720 5.37850626020911 3.99022179505727
0.187423279564992 4.82924792107318 1.83504757387485
7.48923124913936 4.81239169128610 1.57788650275949
6.91865498432982 2.83369077840237 5.26338457467423
4.63688735588827 2.04016967079090 6.23249423840896
7.03393124634026 1.04560920041563 7.09999774570586
9.17453137274335 3.17991163619991 10.8793032199631
6.27106450604358 3.42961324916283 7.83245565245375
9.06612555310762 5.67819479915268 11.5382687454024
1.28381445622924 5.59389108767164 8.12282099540402
7.77646931353491 4.84150258991524 9.26493189020218
7.28013104790511 1.79378766454986 12.2189811633083
4.82046184774028 0.744439575093140 12.6617437798066
5.11612349071231 5.44659020447505 0.785558451879187
8.87798626263225 7.84029417445531 4.51291776709843
5.67103032461553 8.18602522470838 0.698373192014721
8.28865431155444 0.689681062900694 4.52316500820848
9.39159587744586 9.34094761027828 2.23633144501978
6.94842062033084 8.70572766845060 2.95301761528569
7.80367521944134 5.99311166187686 6.32866932253651
5.37090096027155 6.67738568981650 5.32736252346165
5.54052183058321 5.85388194837072 7.64728704808321
8.18412058649333 8.17889114127067 11.3180513649809
6.54626259781742 8.35255831613144 6.90865702219743
9.64113932801996 0.670537002204463 11.4173154450284
2.863647330680519E-002 8.01565500970140 9.25138984884119
7.79740456658049 0.698196359151177 9.63584986416392
7.28271117503977 6.48271200793249 13.3421196567954
4.99300665933881 7.19176289064036 12.1677451977370
7.10103117717425 8.17247418197930 9.29741607341730
8.04865257363805 1.03031030412717 7.56874155213044
0.655616023396707 3.18184807624925 3.23256185344796
0.597795311658863 2.52543372137118 2.48908589357186
8.89484436673033 3.86013308341164 9.73842019649393
4.37201266221032 4.69059674169593 6.01075194665199
3.29733933203655 3.39877351387393 12.5982833304471
7.65687378508059 5.33621445400078 0.805622497710308
7.00297785159919 4.01928484493456 11.6651830046801
5.82784231056675 5.62089233645935 10.0780119856036
==================================================
Total energy (eV)
--------------------------------------------------
-761.992868956793
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.53049444020175 1.17337853483929 0.412193292502434
0.413497995645177 0.297067226324832 2.47594934460511
-0.320621599596518 0.532363123940386 1.55569738924956
-1.56729574505553 1.810751989671908E-002 0.617129744250092
-1.48734878743007 -0.649123932731276 4.05184178649725
2.89973237543317 -0.755014388505550 -3.96922729198792
0.994473543863598 -0.818833763008328 -0.984952692748946
-4.39917243919440 0.546523317403580 0.293931391357089
0.759191545085568 3.26140774285708 -1.61869047534911
0.913761768908658 -0.601128071269288 -3.494167775054429E-002
0.506279051289662 0.419075729783848 0.553144627188744
0.921554769225841 0.977668469199837 -0.314619454014313
1.66096352396810 -1.93864207686808 -2.07112003649775
-1.58210569489819 -0.103289677442773 1.34383915291380
0.453489998934055 2.69175194702003 3.22149893457804
0.325192171086540 0.333600983175482 2.92325506957041
1.69853756454829 -0.441638804662320 -1.01487992413721
4.94310223555413 -1.96735361814954 -4.38930453223686
1.26823423917385 2.76863944154724 -0.689761031711102
2.909438583046187E-002 -3.728745467656783E-002 2.08347206136654
0.105416705218125 1.22443472152145 -0.138555791653255
1.81158689628143 -0.936063197046187 2.61875314393795
-2.58520903134784 0.873004447574343 -0.505750056841941
0.238263819953821 2.47426535847972 4.27605921731370
-0.487328749106628 1.11712259251033 -0.225245021821596
-2.65330179506261 0.618388209303327 2.556355221957291E-002
-2.40570693923868 -2.88053096937903 1.53485750485636
-1.18838349217226 -1.21490619677063 2.37088557317948
-1.30041595363987 2.66461438693507 -0.373845173677267
1.13799794524701 0.875554842940921 0.289450779055542
0.464417936534887 -1.87765042324293 -0.902995727165576
1.20676152926104 -1.28846311172165 -0.124596732953691
0.689768714022969 -0.136508961086529 1.19159737790143
-0.824620343821146 -0.360097353089392 -1.76210111630872
0.225384355538336 0.548816438916305 7.663557123626563E-002
-0.669072384484591 -0.735490621887506 -1.90781091091905
1.53176498538298 0.139010551727145 -0.340059497056719
-6.761882491355967E-002 -0.717407975390299 -6.148653700271416E-002
0.285284005072846 -0.441760061355109 -0.471164501844419
-1.22862511412898 0.783051758217892 -0.796215483069440
1.04317062145820 2.00394072522897 -1.74250992544096
0.445963435782186 0.365621995968748 0.978416536754063
-0.605915081282670 -0.869907600464503 -1.32550191097634
1.46236228861288 1.40087685681373 0.439207754093214
2.40526825834429 -0.657966872790630 -1.26005602878145
1.32069018253672 5.798645507075043E-002 -0.586317284091657
-1.54966225224427 -1.78540803900468 1.08456693043586
-1.13009488349806 -0.121137971900628 -1.12412871173703
-0.608404902845066 -0.776692623385502 -0.401903364157865
-0.722023046465082 1.90441568584997 -0.865855056696457
-1.39218043434978 -1.37581225416377 -0.185200754029258
-0.460233848422686 -1.06246016933918 -0.460690374642940
0.561009315810884 0.449299141445791 -0.885476807305937
0.591220621856870 -0.800042079273883 -1.73847014967450
-2.66169924833508 -0.292438863492259 2.09342466028059
0.982140523176919 0.956339670554694 1.32976375090646
-0.194677615285571 -0.212908345526554 0.687141557979256
-0.664414439988064 -0.975489578016938 0.149365674596954
-0.202785794313041 -3.241504177875205E-002 -1.03081722401552
0.364994059045147 0.446419614314527 -0.511416539687396
0.634030745352018 1.59312244982019 -0.431016177073949
-3.43386531436495 -1.03280700772208 -2.07264850358581
1.04958343123310 -0.845041196548576 0.240350594212193
-1.68923751169865 -1.66489054899103 -1.16841082805960
0.165418510443201 9.365406386002272E-002 -0.627996638400309
-1.13801202501367 1.55516879432400 1.27516559520787
-0.909981248290488 3.656797238922950E-002 -1.07949305340467
1.21956928233353 -1.62840576414791 -1.90739903907787
-0.469733085546539 -0.748929948268942 -0.700774236370730
-1.46039285571742 -2.63254625572703 1.97674107829314
-3.37955573596405 1.42089237784215 2.07294540097799
0.361748669272399 -1.12431993397888 0.304853597380556
2.09856302752711 -2.01727802731850 2.74345572705905
7.184332943998945E-002 0.935893155977177 -0.257829856076086
0.891096118898062 -0.208463971426411 -0.335037184084229
-0.982147876703873 0.179281609098934 0.520116006964610
-0.856752018266254 0.305612508918481 0.777002546332561
-0.518710015076089 0.379298902819372 -1.31880442914056
-3.24261679266583 -1.13182490557253 1.47304064741643
1.10306594327062 1.01061724188304 1.12464643308098
0.516153602361899 0.837566242844262 -0.703332663013381
-3.937541389491405E-003 1.22851358962114 -0.795856284337085
5.142618477853123E-002 -0.649164507583156 -0.178761747529040
3.499611712669287E-002 -1.25318657766251 -1.28702171143389
0.527184163165882 -0.132738500283038 0.551946845308705
0.928533115155457 0.910958856683210 -4.481722787791736E-002
2.36316839173964 0.526673600706056 -0.854648438204170
2.38804463707989 0.763923391976040 -0.362483913521140
0.693218779429605 -1.12923761856543 2.64180006788613
4.843492701395350E-002 0.408010700628316 0.628355031784511
0.565126881472870 -0.202896479461004 1.38956055245293
-0.310799363375776 -1.60751468618230 -0.829372173377660
-0.267019665416808 1.69974118779561 0.467679052210531
-1.39064764233409 -1.47569208254944 -1.45434450380672
1.27151429497358 1.648473147604491E-002 -0.638974876540307
7.420837382225499E-002 -1.35092133711975 1.37954287896769
-0.351125492405325 0.749513700166388 -0.694019476686845
-1.40387749867509 0.922985308565936 -1.39816319027302
0.641821604136167 -2.45984604868272 -2.33979335248296
0.687545689608782 2.09316766138546 3.26785614478491
2.29418622683007 -1.50892373046089 -3.62331351220051
0.409201266280190 -9.230781938619728E-002 1.51147232660749
-0.167631086146313 -0.568292908477674 -0.523890193130747
0.426799257964883 1.77644424209224 -2.16148584823386
-9.898858054685744E-002 0.572749353375308 -0.277225196116510
0.353987927524930 0.418331393526483 -0.160563420678822
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-5.87816114362047 -14.3379333451082 -7.25325585805158
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-37.8762647556718 -2.63339189325175 -8.11062857303292
**************************************************
Configuration num. 381
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.195284162455723
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.82071642463207 0.538990800628765 9.554130163806324E-002
-2.528579215536387E-012 9.78416897308301 1.776711782791132E-002
-7.843801603386622E-014 2.076869977334490E-013 13.7123718119045
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.11636483164174 1.80987218269098 7.294450677100331E-002
3.50455571449286 1.30089812092170 5.24855195066850
1.66505950273889 4.59331622880658 1.25384527096175
3.68963564540655 3.70481901613686 3.37337674122001
0.726290244573222 1.65624095250630 6.74010656035741
3.45312578194943 1.13311613459470 11.8902193820574
1.74020654414938 4.01743778508618 8.17862583417309
3.45443928829782 4.03668139040457 10.4519118682800
1.60300683728535 7.25790977332227 13.5789467360293
3.76399505929880 6.21046914674006 4.96934378861686
1.10843838071357 9.25974361145308 1.99452653839957
3.51795345695994 8.72084214605860 3.68229640769298
1.33522185424419 6.29176725361019 6.61754963615947
3.46560061737015 6.94686412547205 11.3228671653987
0.734403138216791 8.86700799190472 8.00627018110673
3.68822563416741 9.14808352710896 9.34096990182660
6.12906106711670 1.55915911493427 13.3042515791485
8.18189837208188 2.23484764550647 4.60630289021908
5.78046272648755 4.04252986255310 1.39246817445111
8.78982111209650 4.45277958412843 2.64076469068911
6.06258049717455 2.37025004966480 6.64857365371525
8.77358991448650 1.96689815674892 11.8707735750096
6.02306458993334 4.65631004096579 8.82902692527920
8.23457646244242 4.53483952352263 10.9145585869830
5.69374223636266 6.78817954203199 13.5863986720198
8.83795298935703 6.34991240446385 5.09248495838551
5.84432466097652 9.28975343009319 1.77693217270170
8.33403716955174 9.07064036432372 3.55721648702723
6.32255013431111 6.71866051054576 6.69740334611108
8.68071987097915 7.05120323574594 12.4805107013335
6.60159206354957 9.25054092618072 8.47199569118969
8.79269671362127 9.32615019007461 10.3610305741231
1.10059697068603 1.11935143991268 1.55238160165863
3.45373066679812 2.25579228147854 3.93697762070621
1.65766358322692 3.34072585469897 6.930674372720146E-002
3.57715639423429 4.72312876644720 4.64952911041039
5.32067919804724 3.72380610490777 2.90299164789475
2.74594012573384 4.29672774773379 2.26421353828143
2.12834154812073 1.32467670388022 6.15435449168998
9.59217087123877 2.66347403883888 5.43062816908707
9.79263462736381 0.946799864925538 7.40293696243698
3.50733721781101 2.91579311546911 11.8034008796643
0.620588083008051 2.84713942098859 7.79756942303617
3.17265004694915 5.44925672126756 11.1388175016622
4.81790474960505 3.75485568894832 9.61936248355077
2.13160153848529 3.66430005379515 9.71936457749411
2.11079815800538 0.969964528692042 12.7650311674023
9.45325112529675 2.37863491692521 13.2972744941698
2.19655952135309 5.91866667801780 0.435150197749764
3.52478162861385 7.09703977691300 3.66124584175112
1.98121942884804 8.40985793668341 0.882017956861921
4.00378386945871 9.54114578938843 4.95960649255867
4.47144963775313 9.34923649587216 2.50015165315244
1.82235824689971 9.23412850735295 3.46971820121196
2.79584662198800 6.84093602383689 6.17170357411622
0.598704679319248 5.39970711699309 5.50187965059823
2.90080208000235 3.89945690548712 7.12567388064735
3.83427436431578 7.62810435379449 9.89496463236088
0.645876398884461 7.70408022468308 6.81780624311502
3.36320097495761 0.320698552689477 10.5374362816397
5.06451578559675 9.67318141986236 8.61826437327005
2.32026828073564 9.06284755286750 8.24701290418327
2.27850988421979 7.49356367571135 12.2031000473604
9.71273870881428 7.67928962710424 13.4797087511301
6.58226201312910 0.799798184727986 1.03054534793427
8.46432595403804 2.96885641323491 3.08828739235586
5.82352299265123 3.01019218010554 0.185544533841554
8.45119237085967 5.33402411859718 3.94396999416564
0.113678452642732 4.76343977718874 1.77445647485509
7.45272578413347 4.74883106536593 1.56292888821766
6.72863920810058 2.90868568687782 5.22395127279429
4.66277774196392 1.92412032708798 6.13045236512153
7.05173506597630 0.993537331493587 7.13520025417300
9.20934491545600 3.21753707223722 10.8655737097098
6.25224459380312 3.32238576665025 7.78972979464687
9.22172345301542 5.71722856426854 11.5381635456908
1.23431265789746 5.64588692122736 8.11160536552232
7.75800152667921 4.94718721599881 9.25205955518847
7.20534229529421 1.77298618506652 12.2617895744686
4.82153416422750 0.873194773444897 12.6298658402554
5.20238700079542 5.48221407410291 0.719805045873161
8.83432658225295 7.82954012002237 4.45105408810134
5.59267098236239 8.20452021464678 0.589895864522001
8.19558582979143 0.626048379779691 4.36868903911597
9.44299660546706 9.20748033407537 2.38197299447030
6.93367686701818 8.62204710889032 2.85225021869630
7.90310307466285 6.01362178170948 6.39204860219436
5.36321908413986 6.59304111324407 5.32421239941056
5.51760918003137 5.73115509820834 7.67977996853692
8.18762910505035 8.12586023287937 11.3443651517084
6.55339075961808 8.27300489083787 7.01763472265478
9.64258896411647 0.574806892876680 11.2958869710817
6.658582385784226E-002 8.18682190626561 9.30058370893975
7.74000519908047 0.572475306391357 9.61024073057032
7.36098685310268 6.37165420247699 13.2800133462104
4.93342277943241 7.17749290777594 12.2039823665665
6.84949007116708 8.23751723508053 9.60948888615374
7.91916338938183 1.14660228479340 7.21454885287387
1.09631492513039 2.84266284714106 3.25090396967224
1.09861097311315 2.76588695853091 2.68468690013926
9.66429962176243 3.30202504037079 4.32639985781660
6.03135850978555 5.38987415075333 4.80726223807364
2.83876773070432 3.09927600155810 12.5397130575055
7.67416671941830 5.47314987975361 0.838518838313669
7.01025826572664 4.11393823964664 11.6894437426571
6.00709975205880 5.88295613160165 9.94534546940900
==================================================
Total energy (eV)
--------------------------------------------------
-762.742986108013
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-7.875743666836965E-003 -1.17278948361953 -0.141380649640876
-0.471742516366528 0.142755532213036 1.89416653440703
-2.65866092052745 0.856199857995273 -4.57578294725437
2.72369808467089 1.01061229664397 2.81212326548494
-0.419151090748567 3.55133436104178 -0.494483307714709
-0.657516006232912 0.643053583904083 -0.292020303516901
0.847623856969288 0.917559145522379 -2.54952208850498
2.29473279469579 3.975299271205546E-003 -1.23417216530602
-3.56497769113209 -0.159472113811938 -9.807170085935187E-003
0.354838588797931 2.56531979676247 3.86443075717815
-6.618650489134863E-002 0.992625246405852 1.21942598793853
-2.36753715525132 0.784279257290678 -1.37067621793050
0.899032729909286 -0.663767613059440 1.81634386314962
4.83561766042697 1.60919331971243 -5.797242806745269E-003
0.818461292563090 -2.25960910463337 -2.35122107208714
-1.15420234798131 -1.37358459572723 -3.69878199913904
-1.69544124024558 -1.43035153735106 3.72072848867547
-2.37398296068625 0.628126183979891 8.541106442474980E-002
1.19775448703501 3.11745793720369 -0.598816351431140
-1.47408749023316 2.11473509933128 1.53118583118340
1.37559574742780 -1.66556846449621 -1.74520180034764
2.54236580968757 -0.928328972278625 -2.02521004469511
1.69691467655111 2.19970131223537 2.22484581136469
-1.07423344813523 1.66318722920735 -4.07508494876021
0.949541081081074 -0.184733811870593 -1.56362831624919
1.49290121029172 -0.307052868105152 2.14354410005951
3.31925145826466 -1.64317703997960 -0.712092773371350
-0.150286334633520 -1.97766989390123 -0.662194372527110
1.52227033598752 -1.89345713868078 0.163435154298920
-1.68591567818490 -2.14619582941912 -3.66468306660633
1.90189041372175 -0.270705994176866 9.810401777983370E-002
-1.66164501083997 0.666234214766543 1.65630425227322
0.130201729750993 -1.43186700498821 -0.803853456688545
-1.15121183206237 -1.54797771412378 -0.618643341882681
0.693123010246294 1.18047921022256 1.10001803151058
-0.339177233088937 -2.99835263203095 -1.61508786089541
-1.10922349107709 -1.776528493437082E-002 -0.921610998092770
1.96692936026672 -0.660905029405505 1.53054362840858
2.24981741163035 -0.937521368034962 -1.91843390517246
-1.00740043690099 -0.365770699247297 -0.435876826507074
-0.618205422831105 -2.67825752405830 1.50097532208491
-0.386973570944599 -0.890378535175111 1.647513845361941E-002
-0.745369972944766 -2.681449780666969E-002 0.250773643487963
-0.217199052662226 -2.64343647391432 0.291395177192819
-1.39361947914816 -0.251006042183092 1.61800359204244
-1.42170069510141 -0.877161819429091 0.462862617072060
0.146924265243115 0.261229905903575 0.373822614303057
-0.448062057412730 -0.315395536698106 0.500131775681304
-0.292438136723318 -2.58228647818437 1.29631779652204
-0.251565699044206 1.55165927789762 -1.57674607720021
-0.783734696750840 1.65073531272214 1.35748081591628
-0.489237209537444 0.652761876506634 0.848900420431890
-2.53459742973201 0.619968459969951 0.821222980004131
2.91000371667446 -0.794211199787942 -0.485210496508434
2.07237949173653 -1.15193119940953 -1.76903974545779
-1.88946180405219 0.335789692542385 -1.58892712326672
3.891759443090691E-002 0.153678106240589 0.194961096579838
-0.687741498615177 0.504797747997921 0.417813262061923
-1.86434544364547 3.02592625982347 0.683592660465840
-0.631130901227729 1.59985265474594 1.16495760377227
-2.58445664769413 0.563026266747971 0.592962358310406
2.51938243625159 1.27576524764199 1.98836048544101
-0.403560669660617 1.87468854431508 -1.62430530853059
3.15720106497198 0.558146460910210 1.40850822126266
-1.12921335249191 -0.495599724548411 -0.715324284091717
-1.21227632438974 -3.04153252229752 0.111789747715806
-0.967150362775668 1.14570975219392 0.254853451387342
-0.682221543889199 -0.752776635109367 -1.13172513209826
1.49283188539437 -0.345854962482205 -1.09252920606677
0.381898850538758 -0.512060632382868 -0.176300108785934
3.27604540164214 -1.32609357054048 -0.993594614512373
-0.715816342682560 -0.905499300994614 0.725080012085358
-7.25185976265880 -1.64666933987486 -0.499072114664642
-0.801459735938934 -1.62642460991695 0.831897953443117
0.637517944984824 2.40272115475235 2.64621839336154
-0.728280419505654 1.16564730188188 1.66179206954358
-0.225363261612468 -1.66052563154437 0.659434845275847
0.319882120655198 -2.19555440230824 2.36657918168802
2.99175629895688 -0.382565370577291 -2.95272261769661
0.755807166488952 -0.463381160661993 0.764494016997265
-0.203355897206685 -0.813529707572096 0.459581378465884
-0.188344861962266 0.440431486217023 0.433948152785261
0.456270038236129 0.316243149109692 0.799992996361902
-0.201597271690305 1.71095276456500 0.797362894426363
0.759019170577101 0.650694154782495 -1.29776329945749
-0.526233215676379 0.880825934646827 -0.503775905695613
-1.98847933766996 1.71646363192218 -0.351354669519603
8.027693536773971E-003 0.365838065831186 -0.235765132428718
0.304590582082527 0.677310623736407 -0.647776260141774
0.211975176570724 0.507985828492098 0.468967149424286
0.362125290292771 1.06339714125312 1.41188635507993
-1.47041290046427 2.28150475530034 1.80489029805342
0.492755276168702 -0.463304923186166 -0.771176576067061
-1.16570578632556 -1.71804783684014 -1.45942518420883
-0.629209588660693 1.11183164793060 0.621796460210422
-1.62286657351658 -1.08055910736487 -0.455259454751144
-0.308174050615761 -0.133705602735800 -1.27412484033391
6.25369550037695 1.16196159337098 0.913593736553242
0.144619558376484 1.70249616991979 11.6598639150128
0.532327977788300 -1.97818710563641 -11.3402652736532
1.65864783130545 1.22273695982108 0.861762998660652
0.349166842341786 -0.305474354474798 -0.575459336360153
-2.309541975713201E-002 0.990422437163718 -4.187957632285727E-003
-0.644907478694967 -0.362213509731425 -9.489722286615004E-002
0.506612749184244 0.549903596242974 -1.271090769045497E-002
-1.12333521051616 -0.874943056411216 -0.148272422862245
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-5.23688149807267 15.5942398763197 18.5284486961648
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-7.62321450257499 14.2876070779155 -4.71668079496279
**************************************************
Configuration num. 382
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.199466740137184
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.81879729565001 0.536018309368086 9.463024605670901E-002
-2.529923074311015E-012 9.78423518187858 1.657291407840856E-002
-7.850711579594193E-014 2.067999450251700E-013 13.7116902277498
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.12550349898659 1.81792992894708 7.612705000608497E-002
3.49875807961337 1.30214549346069 5.25487566217825
1.65537989994671 4.59788916921941 1.25840440931324
3.68850672213221 3.70420930783031 3.38012673539632
0.720073704845178 1.65324188321463 6.75559070444788
3.46156106636361 1.12315440429775 11.8805162336130
1.73522107005826 4.01848564997939 8.17673906731636
3.44310537099928 4.03186806421945 10.4432606842324
1.59970091794690 7.26427203730950 13.5734370111525
3.74452022369903 6.20081593521306 4.96468249338821
1.11425734226157 9.25720839764029 1.99249844818017
3.51151414879491 8.72265926512414 3.67678822136349
1.32925360799520 6.29108952074730 6.61080777592848
3.46479794374377 6.94780245669865 11.3331125406192
0.737923619645585 8.88338524263014 8.01111713203926
3.68669490706377 9.14146770595103 9.33560092710128
6.15326796260888 1.54886407864065 13.3184817020690
8.16188739820062 2.21137600277136 4.59157584953641
5.79424240641844 4.05268864663800 1.37327405775917
8.79022525192409 4.44735106152120 2.62782806209357
6.05448923492010 2.36446252099776 6.64221723015688
8.77698208178180 1.96208534770877 11.8713770067590
6.01078342252565 4.65932066934118 8.83837718977850
8.25419786334563 4.53786039459837 10.9137268336021
5.69881141374239 6.79340472708827 13.5712857701858
8.82729594489328 6.34397175712428 5.08239054849668
5.83082077523645 9.27452089262132 1.76721414223015
8.32366093866432 9.05835375230342 3.56459794106801
6.31947448086427 6.71441949688184 6.70505205874770
8.66620010058025 7.04127637123841 12.4689470149391
6.60344827502020 9.24580072880567 8.47669134964424
8.78596243305071 9.31375183222050 10.3591657864881
1.10340148707729 1.13241692163414 1.56382836420698
3.45539076752818 2.22988984054951 3.92274196907291
1.65784577933156 3.34682772852667 5.957521210798687E-002
3.58113269950528 4.72843549451750 4.63268471012378
5.32550071770352 3.72534162946505 2.89123384352972
2.76170449732822 4.31159164620759 2.26763222653687
2.11117321851758 1.32933682460663 6.14336664698003
9.58442254649542 2.68041162670065 5.42725469927191
9.80689893580930 0.926333994562350 7.39074054701526
3.50215931962142 2.92247955185076 11.8238188130916
0.602456618441440 2.84854353299551 7.77857295754500
3.17302975043481 5.45051554816461 11.1585053653163
4.82174004799815 3.75112207764901 9.62330071032486
2.13049399454875 3.66869390686474 9.71088649880951
2.10862465684663 0.947387513642199 12.7534186953772
9.44948777447680 2.36316031138939 13.3003704090735
2.19553327473563 5.93023791047219 0.427285308596777
3.52173897786213 7.13049248812360 3.64362879214219
1.98548083094439 8.41720179135231 0.892381237662671
4.00254575610720 9.54730953625442 4.95743390015036
4.46653189796873 9.33358892875507 2.47718587919637
1.83572035329425 9.22982157741733 3.44530657686089
2.78085418118671 6.83020997634189 6.16111244751282
0.595193582279168 5.39925184693843 5.50627270796643
2.89815876174252 3.89208811759741 7.12388803940669
3.81207178467778 7.62182651393950 9.89441670792856
0.652038401621386 7.73045473786456 6.81657859431208
3.35271589036811 0.333209599991084 10.5371287581423
5.06068921082155 9.67372245389342 8.62595115714042
2.33380198456451 9.05181704742185 8.24801386218549
2.25057624099859 7.50470924018097 12.2057555231150
9.73089600638876 7.67484870191357 13.4991625096543
6.57955714019189 0.779852060399623 1.01750606337530
8.46248092250125 2.98030465144781 3.10721494367747
5.80151765512358 3.00860741591490 0.181069085044446
8.46198861262847 5.33166796024007 3.93577113251000
0.109282173569926 4.75276076901748 1.76574816714989
7.44669363870316 4.73397563390370 1.57280358609326
6.73396094534375 2.91402085124174 5.20995743811250
4.65797783168252 1.90801025234266 6.13796351553830
7.05671608188203 0.995443988641339 7.14139841440790
9.21147763103268 3.22536961346158 10.8673716388649
6.25254765136535 3.30784729189051 7.78265959710178
9.23356814000907 5.73470200517988 11.5457453661008
1.21239164456632 5.63885217942024 8.10638547407960
7.74904038560548 4.96648325385900 9.27310737831850
7.20104892885084 1.75552816077413 12.2533673175749
4.81659131855464 0.879661140477585 12.6204191364426
5.21163843041254 5.49769254250237 0.706083223331692
8.82234415698881 7.82026343759320 4.44328885325012
5.60189527930346 8.19418829113029 0.582678610389382
8.19057350826277 0.623746415813443 4.34703570388498
9.45845078288254 9.19176552418743 2.40905656238994
6.91573372275055 8.60926690498936 2.84776909382287
7.90365196479402 6.03742283576654 6.39740393087693
5.38427777348529 6.57689700237988 5.31400579626789
5.52295298866987 5.72217445599632 7.66899427318085
8.18869722599853 8.14124858561110 11.3372192690221
6.54404313578494 8.27334072609193 7.03951976801943
9.63762434567797 0.582759450906983 11.3012354582464
7.335888971088363E-002 8.19543931826798 9.30768104892695
7.73371876580061 0.528377031823433 9.60972009520327
7.37185809486577 6.36337451231704 13.2763521772189
4.92123842368636 7.16667967522555 12.2066014190929
6.78546611028649 8.19827222356478 9.53360534682140
8.06108779851100 1.17927306982252 7.24843736950144
1.15375825316599 2.90266083502691 3.50584943266906
1.16893504903422 2.69892167419997 2.43552350074354
0.141180617456872 2.76722265725973 3.85983482316041
6.14002760848143 5.45503093189270 4.64499834869631
2.79706459161922 3.10238572762511 12.4717051656340
7.67993983610504 5.48880457384884 0.846380036293886
7.05650524302278 4.19137470644977 11.7346803239944
5.91328954702926 5.82954848889362 9.94847932023443
==================================================
Total energy (eV)
--------------------------------------------------
-764.608350177095
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
6.350122023960730E-002 -1.02800357889511 0.244791799288876
-0.981275965659163 1.656589893505031E-002 1.77314895104929
-2.08352770446353 -0.951033140258559 -3.82889277505390
2.20292759468346 0.200238382674610 2.13645850978772
-1.43180789114079 4.24078744897839 -3.07545694507287
-1.38302651872470 1.19526078926226 0.451811649649047
0.511888983383344 0.652835060105456 -3.02722715681362
2.90488566678001 0.355238228503794 -0.492731197473638
-3.61916714911486 0.138797513299206 1.05128028775745
0.855660373592657 3.84511392410737 3.21659721245060
-0.375982134576198 1.35515419747156 0.919688760450408
-2.36778928243290 1.91504647900908 -1.36482143942396
0.161071137003250 -0.148307569212717 2.27134387014392
3.93101152444159 1.78889882206944 0.101374863319601
1.18191507900333 -2.90587047903622 -2.16566846914136
-1.23047264190903 -0.974162032637040 -3.19459407396873
-2.84580899643161 -1.38272833962393 3.11133494613323
0.644174279628163 2.53868699027322 1.32592980887420
0.835209165559465 3.33217183371812 -0.201190953324634
-0.863639525559497 1.68731959192814 1.77467161490399
1.99946236559758 -1.84058469176025 -2.01406797944800
2.62134356144616 -0.808308754620930 -1.82405137112605
1.72691692877522 1.75706887860143 1.84621812711800
-1.07636594934294 2.14560331832031 -3.94120826657723
0.968542584141665 -0.408407884239393 -1.48306583488010
1.91264335683903 -0.386027336625581 2.49731612313068
3.76653469164767 -1.59415965223761 -0.598608360777459
-0.100684188602471 -1.82690767612888 -1.29631950934530
1.83622405394282 -1.34143793377705 1.281028237168358E-002
-7.782124885190887E-002 -1.02476356075204 -2.73867149608243
1.47344534632182 0.230661852621148 -0.305613563568285
-0.910738939955009 1.05186449018059 1.93237102947438
5.577107129816360E-002 -2.24503291302832 -0.935036506236583
-0.786069809916404 -0.760859140695763 -0.725440238414229
0.891664351931331 1.39163813878254 0.243297481909785
-0.205362913236109 -3.35797891156589 -1.31752445221892
-1.10342526246815 -1.400521802600842E-002 -1.45512867251110
2.38403897372491 4.017388218026571E-002 1.21458568243683
2.75957821750550 -1.06146436656701 -1.83716282667666
-1.84608446568869 -1.61343473650329 0.916415470539759
-1.15476663011280 -2.64348490710439 1.87977939792791
0.609156606308265 -1.03834301990515 -1.52854166918718
-0.377825192797838 0.670607852612329 1.14785943635830
-0.205273594298857 -3.13425272824006 -3.306547699313132E-003
-1.76322033569677 -0.501194061110214 1.68220686559770
-1.73917522752911 -0.981469426877139 0.476246791969278
0.133890647493067 0.570494964044006 0.488392127509517
-0.456191676857233 -0.244154132161790 0.456637710540708
-0.292143524876914 -3.06826285016398 1.63119056607175
3.549223974755321E-002 -0.254844385119863 -0.480899344467820
-0.604851004170169 1.02220727186354 0.772077983617253
-0.484462411327922 0.366287827109861 0.585910191316677
-2.90494152737647 0.755583499608356 1.12224316885109
3.08447193597105 -0.742612457301281 0.144866333341858
2.52480439476918 -1.01172791017846 -1.84938422534924
-2.08650336310351 0.396500710590193 -1.80770049245738
3.074502623586446E-002 0.261429586042732 0.286264445492601
-0.557621625510688 0.487781797963243 0.567232105219481
-1.54623949289671 2.18008281385676 0.570930843025865
-0.489092459164498 0.858682116811611 9.752898392864602E-002
-2.36097406412932 0.575743006135211 0.564137795519438
2.20565799208291 1.35193922354720 1.88140443392187
0.699097951036053 1.75769564803517 -2.84712252626826
1.45384678787423 5.312403637562452E-003 0.305553398758041
-0.994942484830597 -0.489058056543585 -0.360248041956875
-1.27968453200689 -2.68944925402437 -0.186174175681763
-0.756671049108523 0.915523174575475 0.449994754409237
-0.608356283038275 -0.893493273648433 -1.35894928769835
0.549788836018078 0.357745445649995 -0.839519792319602
0.390198538947505 -2.219840662033413E-002 -0.861187899887201
2.61909698720271 -1.64004076072594 -0.696067231768916
-0.683766008113400 -0.746553041705152 0.718867010353070
0.317261838938685 -0.386104257413797 0.149707567412770
-0.706374980372884 -1.95030099945956 0.846232266784163
0.590739825288318 3.10929780826999 3.18518188862720
-0.753008323263367 0.822351189370598 1.31459858659844
-0.110716346989355 -1.52392786598401 0.557225624246815
0.196065553466171 -2.15217424226931 2.33012698751911
3.22614809355309 -0.173055657600897 -3.11395941504820
1.84844480275090 -0.364505721025112 1.32728126625302
-0.116580750209517 -1.30777107168067 0.716749247791913
-0.205877961013668 0.260723079625287 0.661125575529071
0.464791634453999 0.423796077577884 0.678851683537439
-0.574041925205547 1.26216474316649 0.735782143982547
0.361099277231390 0.556430044937574 -1.23166565597485
-0.229262111707713 0.952274781195157 -0.402278383669070
-2.03477970255293 1.50762088429176 -0.518029470297547
-0.351601595999238 -0.179472662010096 -0.694177586541492
0.126539994295331 0.478620174740295 -0.399304990764996
-2.960357671589273E-002 -0.210878491983037 1.02118955742564
0.296454840546808 0.683339184969497 0.956149611689174
-1.71133793524501 1.91627537205688 1.36766783596466
0.647362616427158 -0.444877861910589 -0.929409573292467
-1.51202037484237 -1.38756683886331 -1.73424936996150
-1.00010266774566 1.07522226409659 0.840337644138497
-1.43308315442824 -0.899087494459510 -0.566652735847535
-1.008472510368970E-002 -0.333968925393599 -0.627530366657089
-1.41141499810223 -0.211931345199847 0.138417259924993
-2.33046665116620 -0.192900224170181 -0.922716068856786
0.560243807764008 0.723746611246266 0.578169231750187
3.02185537407131 0.990185037844703 0.445763269594869
-0.106380553992241 0.266695738284301 -9.368793343212982E-002
-1.05224284782946 1.18018512601696 1.15061354080926
-0.814214749870477 -0.768767279964978 0.148652408665738
0.268488863897405 0.296624138205573 4.092291128695478E-002
-0.825920667446483 -0.632564320110091 -0.145894041044290
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-20.7357335920707 16.8337268649577 10.1209369737125
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-10.4644958453590 13.8487480665193 -8.76501467413046
**************************************************
Configuration num. 383
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.203119723747170
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.81633365944554 0.533212626920582 9.346259023690985E-002
-2.531373336039832E-012 9.78471210482861 1.545983675980905E-002
-7.852747151007039E-014 2.064092476499272E-013 13.7114214064734
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.13362515765281 1.81705546871639 7.625054556397905E-002
3.48623313871979 1.30371735251519 5.26626903796241
1.63819670415923 4.59803388720936 1.26112295142465
3.68925949346491 3.70902948429614 3.38698681452011
0.714456387408838 1.65829249893921 6.75518894664433
3.46353148910422 1.11702216045082 11.8746315401537
1.73025708244797 4.02423599769785 8.17264478806663
3.43940217005781 4.02471998846700 10.4317026969435
1.59089383686676 7.26994618225756 13.5704865022966
3.72874760686017 6.19369524797334 4.96051196667303
1.12233611900173 9.26029021977014 1.99029116254699
3.50749207404206 8.72504595866476 3.66869644768321
1.31992970538124 6.28678680316825 6.61289165203672
3.47251142321959 6.94516567973338 11.3469535241077
0.741904618509320 8.89632895842288 8.01612628412535
3.68201537355454 9.13159756967858 9.32535092915580
6.17815602712579 1.53416880862280 13.3367503785480
8.14650767878032 2.19372162391530 4.58313480936785
5.80464974578272 4.06235494042987 1.35089711225840
8.78380007909230 4.44510952737212 2.61889548655098
6.04882913766166 2.35514414652885 6.63744453970490
8.78331818429237 1.95555687658752 11.8654287234101
6.00361484813254 4.66007140121179 8.84582626738654
8.27065672834935 4.54413124666750 10.9114446504841
5.70608174452677 6.79707341392696 13.5573059205473
8.81636947951669 6.33064540425893 5.07168792147305
5.82406505984760 9.25758972489101 1.75675211226203
8.30876029137869 9.05041659846789 3.56547812868990
6.31873433292313 6.71031786732280 6.71146762846321
8.64703393768766 7.02807132264353 12.4506809273506
6.60676894469210 9.24610612705665 8.47499168266979
8.76560108062238 9.31229645090969 10.3605002648676
1.10922751271721 1.14225427626146 1.57287820600285
3.45533485150198 2.20028042403488 3.91609696852558
1.65713702401977 3.35878347464886 4.851893481775656E-002
3.58447298561700 4.72440281112757 4.61938710904959
5.32622524385162 3.71836258844449 2.87273312562538
2.78276350869094 4.33259949230368 2.27569990226791
2.10265440713131 1.32738414163821 6.13380339112177
9.57217183290026 2.68586018694517 5.42677501922888
9.81584776552214 0.898400559527985 7.37691695252222
3.49307009616941 2.92983018596461 11.8417363170076
0.583450817253030 2.85386665166090 7.76254118135614
3.17254570597589 5.44639860544060 11.1799387924948
4.81807858702818 3.74633180976776 9.62386330173440
2.12370527002353 3.67077820280471 9.70623916565489
2.11141077204325 0.935629458939856 12.7474734758085
9.43997235555216 2.35143688426850 13.3026966023502
2.19979411093998 5.93728927236320 0.415075547065985
3.52009819209485 7.15767477329681 3.63198295149607
1.98722227391424 8.42244656598334 0.904576550700339
4.00068304664644 9.56071748568776 4.95228783950593
4.45800166292957 9.32274308134769 2.45431999560077
1.85091595941816 9.23018501175986 3.42079736704109
2.77783736444646 6.81894450590963 6.15114623414065
0.587951507559749 5.39567324983578 5.49960475485527
2.89811206686360 3.88309726034213 7.11810044483469
3.78862313804423 7.61639606749616 9.89673771499014
0.660971593832402 7.76053896607903 6.81504513042031
3.34409860757145 0.346577165433633 10.5364803057274
5.04584020768518 9.67458809821039 8.63164916876820
2.34709618711426 9.05071487902766 8.25164808636490
2.22513077931002 7.52223403081360 12.2004764523962
9.74972793246081 7.66729175568904 13.5060381383940
6.57745626480211 0.759789798528016 1.00125146253507
8.44960794328467 2.98347516208169 3.12528741555520
5.78025677599669 3.01122471769569 0.173077900090678
8.46960117025511 5.32420853746764 3.92138652682980
0.104695394848392 4.74780581696986 1.74607482103802
7.44047385986789 4.71702551861236 1.57868569488960
6.75185867519735 2.91284999605661 5.19266742810052
4.66167966556992 1.88806898673181 6.14931619025053
7.06025849439790 0.995592477487143 7.14623368578214
9.21458640779382 3.22485433071348 10.8707561034390
6.25545935941755 3.30363255480431 7.78710287388756
9.24637934727737 5.75300044671874 11.5552780527952
1.19273504642760 5.62243701215988 8.10551603766585
7.73501154777998 4.98848907518265 9.28694122420534
7.20437803219969 1.74359143320364 12.2406402164307
4.81084444861581 0.880081297040655 12.6221626014059
5.21772298622343 5.50536383943209 0.688124206612770
8.81224829684605 7.81091738546506 4.44035357023960
5.60436579537709 8.18919103604013 0.582483729800147
8.19164695955812 0.622133264005782 4.33299173454082
9.46881290693132 9.18079529434917 2.43046043415079
6.89711529180977 8.59644103464930 2.84033161285590
7.90020572689469 6.05650990738477 6.40749302402090
5.40568905947194 6.56062067877610 5.30028301700836
5.51796907858993 5.72002255920862 7.65477954892960
8.18582217237614 8.14996149907424 11.3352658495574
6.53631176437023 8.27992898750879 7.05464975599148
9.63042611248296 0.592285157704354 11.3044687428346
8.644152220633941E-002 8.19764686189238 9.31162555029235
7.71571114406362 0.471942076898010 9.60811407832546
7.37628965652680 6.35485873490087 13.2772318626959
4.89748982765928 7.15344173894791 12.2051514784569
6.73668330392324 8.16087148087015 9.44488742008858
8.12702221861011 1.20825105618045 7.27412719479578
1.14121746683021 2.96723037469124 3.72598658196072
1.29997736980451 2.67089312359156 2.21559879995950
0.550554578998494 2.81780076877680 3.55187266814064
6.22776102401445 5.54843225471608 4.45422356573777
2.73568354960152 3.15231078351967 12.4634961455119
7.65909023639863 5.45932405449231 0.880232200505429
7.11083297159585 4.25815763795180 11.7803265733139
5.80038310908059 5.75320373924869 9.93901921873745
==================================================
Total energy (eV)
--------------------------------------------------
-765.647197794311
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.675845592933665E-002 -0.655078906227091 0.136767431400561
-0.725781573505872 -6.716792949651669E-002 1.54829717312235
-0.642743188664738 -1.65431862739697 -3.40422755981264
2.29107847696004 -1.15589801109027 1.61670345090857
-2.06510759662301 3.92332019060953 -3.96684261252486
-1.44958500216143 1.81989332649701 0.979924907746501
0.522600379338982 6.620634063624202E-002 -3.14404143112720
2.94598011364041 0.589815723790997 0.384166638216477
-3.20337088059414 0.256553162502766 1.39345353553396
1.32420925761042 4.36468181309230 2.62632252859298
-0.855475411937574 1.24018409316316 0.807705996827123
-2.20666882619027 3.04580290437674 -1.24333614871628
-0.162923427399349 0.498123166577935 2.22607972815532
2.63920995563928 1.85103979471847 -5.978663101754336E-003
1.63234503975916 -3.39644314495642 -1.79594567665501
-1.37439000945350 -0.534199804808205 -2.35475513951056
-3.61955172097674 -0.779967088250787 1.96105291455189
2.11066529708818 3.46714995621240 1.57740094656512
0.242865493540525 3.10475627657677 0.244841112100650
-0.758811066924634 0.648493239876471 1.26915908828852
2.73168334882106 -1.24972379024628 -1.67896887704339
2.50217981231149 -0.601069910091930 -1.41117372089386
1.44546464886052 1.46646805166185 1.34528414382244
-0.892488592944633 2.35530570845936 -3.77636229945929
0.861316315367806 -0.431366653658134 -1.44851377760783
2.00918233852487 -2.304384727558433E-002 2.92043018590690
3.70510165420675 -1.23689730626547 -0.324758930594252
0.102233551527490 -1.82963853330609 -1.54917831837678
2.00020041421856 -0.692008843599349 -0.147369520034489
1.11707588971835 -0.123069521435335 -1.61651843686785
0.673784718706189 0.639532220632706 -0.611068555609561
0.730506984472774 0.508408250054601 1.88657788970305
-2.978284586527398E-002 -2.55835259505018 -0.922841708089500
-0.639514867439828 0.369954241941798 -1.03556534785092
0.939344481130114 1.16102185077179 -0.488764347187774
-0.134371011172038 -3.03355567257245 -0.733777511544220
-1.11107895446843 0.106502934771171 -1.54150053446880
1.45801604302713 0.420239563658557 0.486942658169802
2.60943398146969 -1.03380665848330 -1.53269194124627
-1.76214071533892 -1.96478808384628 1.23401408380502
-1.35752220222060 -1.54397966282658 1.69202066689485
-0.148047546912790 -0.717984640774808 -1.28028297056578
-0.121092781023408 1.05051438274279 1.60460296996776
-0.171383619841215 -3.40051150673542 -0.301641438809682
-1.80715034645622 -0.823479626985579 1.52789023994293
-1.88609980995316 -0.958130230796315 0.321051506111111
-0.182249085023566 0.680497333743093 0.767339135334332
-0.122542848211292 -0.209006725666197 0.577694346357755
-0.339861900131039 -3.41632713378826 1.93967552511822
0.198850145822098 -1.79759409748491 0.223985420221703
-0.474590686264111 0.583843532729047 0.250558260283749
-0.516069095134886 -5.236767934782976E-002 0.326338219219098
-2.95323953740061 0.852792174767599 1.25684556129465
3.15048314065469 -0.648421763622369 0.747312035356300
2.28278451778700 -1.00263870096192 -1.62187899272389
-1.98000971422968 0.515905724701059 -1.66673851163704
-0.156502457152164 0.364985094127741 0.405693541632545
-0.411895552627587 0.435758326211516 0.636866067816950
-1.16018711578427 0.992447609801249 0.318822420738552
-0.379071323248582 0.167106686481894 -0.848865299437472
-1.55577459726916 0.554603398765156 0.383293211801938
1.75080192959167 1.35722218469470 1.62910327680627
1.45432037239082 1.55408936169074 -3.38008132681364
-6.774574129876315E-002 -0.341617444195961 -0.451331525424450
-0.720029121361774 -0.661978209766698 0.248336288762982
-0.492972047100754 -1.88548866018651 -0.446270390244604
-0.413678416833200 0.342207429108696 0.278102648837332
-0.620099876889100 -0.689842544752949 -1.15368665361821
-0.328989708545536 0.811167094680544 -0.412462582787541
0.209317939986599 -8.188191116129116E-002 -0.778700337763144
1.63226778136105 -1.74258837334409 1.624072358524319E-002
-1.05736784296982 -0.733058947220521 0.525639321936724
1.81736492897471 -6.665799822062057E-002 0.365741773779056
-0.713418508514351 -1.80901243396105 0.678881988927249
0.540524209636155 2.90346066930496 2.76769477260643
-0.764240743692162 0.259301551265031 0.776278611625451
-0.130857153801967 -1.08274047626385 0.351890730027383
0.200100126662786 -2.09879845824278 2.38725151523458
2.89318409507545 -0.118427172979417 -2.84739307346512
2.51338321854934 -0.280252867159257 1.63189552367764
-5.926130198639761E-002 -1.48144108207713 0.865650979472738
-0.314947662842285 0.132840586077741 0.714532312929067
0.446064445815938 3.425265884157825E-002 0.150307742513852
-0.765574479943572 0.710223984427109 0.705720328417156
0.201863342574987 0.569768841123868 -1.24494655338379
0.132858830976115 0.958924980218691 -0.186646196411392
-1.79586424158380 1.28685141451065 -0.862856439882528
-0.499694216797210 -0.526305024780090 -1.16055299865481
5.134247884523691E-002 0.159263743011160 1.559245604647904E-002
-0.271997557649738 -0.550614498974152 1.23777463608777
0.226299812041529 0.179430112181610 0.379768478123452
-1.85848740185193 1.45594200323692 0.899487611780654
9.660144686003179E-002 -0.127315264173732 -0.453326287796179
-2.05072544212682 -0.606075400666011 -2.16333824298502
-1.29874642407531 1.21015576377378 0.722939395895947
-0.696741673884979 -0.690954126111507 -0.185305163163367
0.197693946550630 -0.627820828232958 4.355132593217322E-002
-2.88174427933284 -0.621916516282011 -0.101924818967929
5.50165328062862 1.69685978073164 2.17365603495792
-0.141238509148264 1.15514180794689 -0.878059854836124
-5.01467855953431 -1.38535696840573 -0.887729018404301
-0.533779655911823 0.647561592190629 0.429306883421449
-0.242651432061324 0.738986723258369 0.554878945512538
-0.541452993310410 -0.366965444373119 -0.198716046975203
6.916601788296720E-003 9.372056717118037E-002 7.534259431953552E-002
-0.445618673318783 -0.148948849278814 2.565269631674244E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-20.1362859134184 17.7639860449313 13.8282436130309
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.6445691999936 13.4008381145707 -6.41439658024179
**************************************************
Configuration num. 384
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.203508145261060
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.80452771284191 0.521118830828297 8.707895269963568E-002
-2.537021331837820E-012 9.78608191499870 8.860385373896090E-003
-7.871967329668809E-014 2.068910802707480E-013 13.7131519744771
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.15667084425736 1.79718461884750 6.789482256275996E-002
3.42617375369651 1.34070844799212 5.31668454868011
1.59696831490600 4.59797799724307 1.24532456747230
3.73327799398686 3.71703828121495 3.42063078099409
0.706308154656720 1.69189360613077 6.70895383906866
3.43557866252962 1.11879071068785 11.8958877762626
1.71994838327372 4.04679506121916 8.12634263040091
3.44741776345905 4.03028548294409 10.4284146931310
1.52827324910962 7.28332793235701 13.5821555839506
3.71011012288722 6.22024910305401 4.94706161851460
1.12144231829476 9.28652483472217 1.98846324576353
3.48210872181350 8.76324127606612 3.61956849026237
1.31765291521374 6.26635455999144 6.64983760372774
3.48245686088187 6.94951230231645 11.3495488462183
0.802600737181983 8.92373528729576 8.00516607056890
3.64760822676150 9.10013638873858 9.29062414802380
6.22792854599908 1.47813944476359 13.3916826007168
8.14315106525054 2.15701405791858 4.55384577949880
5.83475232899109 4.15316547681959 1.27254481243114
8.76000679552498 4.45507250071344 2.60100952272778
6.06841701704419 2.32615296523374 6.58410783376313
8.78751338396180 1.91150636797149 11.8359551034161
5.98678771447631 4.68311182165114 8.84714966286790
8.32644940083890 4.57362831415340 10.8760587448399
5.75259089761968 6.79510400210147 13.4906536052637
8.79575041461699 6.27633385836774 5.06128921213228
5.83870873616619 9.16395342165254 1.71062772236451
8.25216033800338 9.02826652226969 3.54041130334194
6.33185569084723 6.68048091533166 6.72790818887419
8.58510559189473 6.98248297331176 12.3863987675494
6.58494822123005 9.25997739532848 8.48508849861064
8.71060340194451 9.28359168868137 10.3611479770403
1.16172779314510 1.14508292649027 1.55764105705558
3.45362134029197 2.12375913058219 3.89168058882220
1.65477308871163 3.44243840593194 13.6968724905707
3.57230263411989 4.67168178791411 4.58866440581052
5.30584632920296 3.72083979218472 2.77275694013101
2.85662781887728 4.42623975983804 2.29354982161843
2.12562313702268 1.29190623224642 6.08644661433803
9.50977074590599 2.66096258119544 5.43914913024034
9.708329948302412E-003 0.282055046230300 7.22142788065444
3.45624150237849 2.93653628885341 11.8779475144420
0.571128487417629 2.89810385665249 7.74581575645195
3.16281352995409 5.36290044979593 11.2319817471412
4.75870655120526 3.69831801945018 9.64278662494112
2.08708130446097 3.68547338625606 9.69407988519883
2.13389442612633 0.929131873442206 12.7824726080607
9.37935911296080 2.35260919579140 13.3020091527389
2.18525457456514 5.94116024813568 0.378325792188258
3.53565149605477 7.18060121699155 3.60035413435452
1.99748640300866 8.46410223544922 0.959272565038391
3.98511170761512 9.64186694058474 4.93469427504498
4.39150279795949 9.32050730092477 2.39754953464183
1.94305778597673 9.20196582805949 3.35844199264223
2.80173176691598 6.75023457982616 6.07677849202861
0.510113362424743 5.39390171590629 5.45346267426837
2.91372806250383 3.87421327254874 7.09079500112709
3.69279802970322 7.65090576932159 9.92229179652529
0.715615621361954 7.81516952126761 6.80413255436119
3.32826114669444 0.380551988730660 10.4922497203747
4.96601082361006 9.68143679247172 8.62222053687497
2.39228291177098 9.04594343093660 8.27793685767252
2.17640043429844 7.60028805637801 12.1251206727673
9.75806011551329 7.58248684599643 13.5251567159463
6.57175924307279 0.673335231607222 0.918585461805430
8.38560991399854 2.99193553270196 3.14480181108837
5.69673021771007 3.03097549023802 0.108439333467639
8.52391233306632 5.28376807708678 3.84552803018563
7.548816371991252E-002 4.77691318769074 1.66196453433398
7.46082564946229 4.66472105293926 1.55912415093704
6.78975458040130 2.89824103074681 5.15599565296646
4.63573810457880 1.84742462043569 6.17697510403381
7.03026484743580 0.969921235541553 7.13431963479650
9.19569199014648 3.17567943631654 10.8659666221998
6.25875010415671 3.35725937808911 7.81876741047186
9.26765455181612 5.80098856905995 11.5582471716155
1.13869007797750 5.55906800618981 8.12596847410676
7.67951173456192 5.03700855109374 9.38521008591539
7.26381370971697 1.67847361513401 12.1733732711068
4.83241235246486 0.889672143850788 12.6913030797746
5.20094970738324 5.51839591203917 0.679566375673861
8.76494364579656 7.77319131927403 4.39728910681955
5.60306682803348 8.15985622898407 0.523851077011967
8.16913818213120 0.628099733182640 4.30428995592657
9.49293950496737 9.15937251225954 2.48579525764273
6.83617780955031 8.56967390428705 2.82418681701424
7.82624189720018 6.15161109555851 6.42157367557540
5.43542781039178 6.48946774890269 5.20894429167012
5.51605964701312 5.69446999777159 7.58209560495318
8.19577501305779 8.16888617080949 11.3447466866432
6.51807146758935 8.29711104218017 7.09248801091952
9.56200395486864 0.618913619887156 11.3223535032184
0.107455813997365 8.19397184184454 9.33069442047264
7.63915708831193 10.1042431401593 9.57107792896363
7.38795804310638 6.34479548631098 13.2728446696725
4.81388098038236 7.11121002414847 12.2372414179827
6.74845326354811 7.90619575589724 9.30297850418368
8.05629394669418 1.11474829571650 7.33721238603542
1.38941476495893 3.10079069544991 4.25578002135151
1.40396091859632 2.86671413392892 2.04999099048250
1.49456061119063 2.73101859960841 2.58864010045989
6.12965019617908 6.06734637041773 4.22171432624738
2.75823832768781 3.40466713824680 12.5360510668399
7.62559253340940 5.42509736603521 0.884680827757971
7.29224519310571 4.44227627019862 11.9106470768582
5.38228384189706 5.53018199246036 9.98096848604612
==================================================
Total energy (eV)
--------------------------------------------------
-765.670238225957
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.21941178976704 0.694540894020500 -1.06949273543281
2.80752871048420 -0.137196137637872 -2.43441639419827
4.07442543891071 0.312144887235141 -1.88930758509662
0.169732882349349 -4.40534918759893 -1.56347518106072
-2.21042595639699 2.01880110619373 -3.28735765931934
1.44232668058441 1.74070627117117 -7.425661432560723E-002
2.11799151620153 -2.15047960417954 -1.35878323012234
0.160531621451360 -1.51533357366700 0.333110572429133
0.696612040332436 1.18619247845999 -0.430432123349489
2.15212356416395 -0.394394382601351 -1.79638097068811
-0.698119562423102 1.58426208523249 1.61041547240878
-0.138687858555653 2.90855774896121 0.806928728155080
-0.855926480997011 0.807666854804191 3.786198264893831E-002
-0.919598720781227 -0.881256667787537 9.996595481545506E-002
0.670957839615685 -4.20784780678980 -8.199676706674691E-002
-0.686931239174196 1.43028230376389 -0.205709440597704
-3.49056954921558 3.61506977850006 -4.03172087288463
2.42462447965178 4.91477289195033 1.59849408468754
-1.44222173079241 -0.942198944494293 0.938862878864138
0.920599963845282 -2.20860010236056 0.209766839722709
1.75519861482722 1.43944661738967 1.29257658137740
2.31908635421261 1.68568638245669 8.366637664834516E-002
-0.404243969879610 -7.598625053524083E-002 1.52636768398701
-0.581356028700379 0.943061894462165 -1.91841952671397
-0.625167929455713 -1.73879441843207 -0.348486102571087
0.695961852038023 0.898300767143757 1.75062489339065
-0.369754892802956 0.935115338474078 0.781917871524113
1.04691788868149 -1.47455518788515 -0.706029671577964
1.09105057025507 2.83764345067074 -1.02131589468120
3.47730171265419 1.82451123341524 0.412763108274864
-1.17873731911711 -1.71246703006779 -0.197873090352384
3.64654537174858 0.739849637409438 0.818358046313722
-0.704958658491445 -2.77159310592708 -1.12417711403178
0.637921213198317 1.94508550981011 -1.44377417481492
-3.102524024357362E-002 -1.29880986743273 0.645179066166522
0.597965896881530 2.78192494854027 3.23662416385435
-0.229680563189741 0.377206260580293 -1.20854709942018
-1.22852313684782 0.485740547582560 -2.12596387280491
-3.18139289434141 -0.568208963666017 2.09728061920022
-1.02379701375372 -1.80563468213270 1.15559635738914
-0.589728472771788 2.08793079394382 0.896037598980336
-0.925923080310216 0.152677487164724 -0.847999820123168
-0.424905153916828 -0.424171355028968 0.582187562745648
0.161825317696149 1.51848234461803 0.648570281161868
0.480991588918517 -1.47116012262346 -0.162115681465809
-0.908190090440211 -0.429836966940595 1.570428861117954E-002
-1.14937150708972 0.200962993815370 1.01700061965121
1.90499548342005 -0.217809550566311 1.31355376951224
-0.421251911119351 -2.71174360915946 1.81211542281223
0.413333909595490 -1.94235441780187 0.926182888593365
-0.683263494515794 -1.54429434146992 -2.39108539307693
-0.597079809225493 -2.20897378274072 -0.822220330227232
0.822721565178587 0.792432041507025 -0.916850656346752
0.277976639664669 0.296917771387863 0.859384851781490
-0.763835105012015 -1.915483488906600E-002 1.65359379934579
0.463824608072773 1.41067206179775 1.02192689850908
-0.713879891691296 0.775320244591481 0.581347627873528
0.334757979086870 -1.14204858791615 0.561888180041120
-0.272653682990900 -1.52219046121453 -6.689531976927041E-002
-0.258466503052345 0.705011338962007 0.787281359565585
1.35974403613060 0.231721465947631 -0.136686901313796
-8.154333109747541E-002 1.24895014099992 1.825317482147800E-002
0.827368313737436 0.350951665799064 -0.421147826511022
-2.96870742801449 -0.304619431440090 -1.39747517187587
0.661958551075210 -2.56493148969266 3.90472398524217
0.265466470974938 -1.28613456430244 -1.62388644353064
1.13081295816536 -0.360626908759451 0.812127784458147
-1.59749470382821 2.38203528520140 2.87086342868393
-1.08868691020246 -0.616968570512113 0.214869234900646
-0.385959796650749 0.777807953805084 -1.71762420145225
0.236992329953390 -1.59350846485464 0.981243531786444
1.06031595348942 0.480356572891363 1.57508621438593
1.28093071246580 -0.152681879604697 0.791964373776495
-0.842342108615479 -5.982528290227206E-002 -0.174438839411808
0.537204804221310 -0.470755778494359 -0.856810610922957
-5.875545465549832E-002 -1.18746174096360 -0.743563941319589
-0.537175610793769 1.26495734360760 -0.565842204167716
-0.344299749503290 -1.44730092163678 1.25271271627230
-1.73741889966941 -0.657372509027681 0.352327056183303
0.275674055750649 -0.494686837464609 3.640140064411330E-002
0.511569096975801 0.706350601991250 -0.402193573530400
-0.698825201444796 -0.244308380169761 0.916074573096448
0.605456593672758 -5.173010765891280E-002 -3.127721797087756E-002
-0.875397923978955 -1.79064396168000 1.771019717258882E-002
-0.351440151532954 0.761122683916434 -1.47225676643851
1.16280303893088 0.453547100787045 0.426399574701471
1.05608658794459 -0.288101755135526 -2.13171973284738
0.922147806910312 -0.365786648692451 -1.44294254653392
-0.852624655671008 -0.607498771828273 1.59657997043791
-1.20605170218319 -1.58329980071760 2.04892188053050
-0.188700596097281 -1.19638279610525 -1.02870761687044
-0.857346593949461 -1.37221123940764 -0.872016917378951
-0.117200225681853 0.921191172316382 -0.756960971711735
-2.19313324066093 0.969188854965191 -2.08103676002263
-2.06157612098374 1.03804431090920 0.757145315786241
0.990405919006333 -0.329257631475526 -0.141546512744019
-0.127067730823101 1.13436763358656 -0.106919588095281
-1.99291335760763 -2.940973911200143E-002 -0.546144675782323
-0.266450749146813 0.525063639427572 -0.503065676276134
-2.16544865673386 3.52095805271930 -12.1448148602244
1.67220373588571 -2.32912054420613 13.1932779679789
-1.35797497633797 0.863835534062549 1.99623179146870
0.736533379519461 -1.04348231751479 -0.386948089436450
7.170520949683976E-002 -0.267016840216472 -0.180761412050422
-0.373462380889303 -0.370330717219161 -0.117203224323952
1.10713405500983 1.28917158372568 -0.340649571497098
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-7.50775029317560 15.5243853555313 16.7331337259172
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-23.1929576567802 10.5024875549798 -9.11753149559171
**************************************************
Configuration num. 385
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.210015883917709
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.79208653924491 0.492412344859527 6.863153154842326E-002
-2.535743699942997E-012 9.79407858615218 4.666487388092492E-003
-7.874539885094468E-014 2.063094928067644E-013 13.7176113144332
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.16332905917604 1.84028019861573 4.868933329430301E-002
3.48642237184039 1.34082257625462 5.27390851824792
1.65487635365058 4.57339523111650 1.17223900335197
3.85476832601841 3.69781655706732 3.34394717786853
0.661719645889350 1.72617697807014 6.58479203502100
3.51903095336268 1.13083682410103 11.9080597466135
1.73408359341861 3.98042764928715 8.09189952873212
3.42991480692326 4.01931034052638 10.4584604275972
1.49961164094546 7.32216968683458 13.6278063377838
3.74126597339909 6.24178147914342 4.87623594208126
1.11481552004036 9.32897809402361 2.04477782361851
3.50550766001915 8.86032428603002 3.63623166076692
1.34646815623582 6.31216884678336 6.68998478554554
3.46908253939382 7.00489760922361 11.3684768642372
0.831688404866001 8.79465047619158 7.92143751235178
3.58833417711445 9.14955549661713 9.32914993560794
6.15834192433742 1.53907076420649 13.3083239736825
8.14978983514684 2.16842861574421 4.57343696149440
5.74905950032459 4.23351416775363 1.19948702065728
8.80360152870973 4.41214954014763 2.59425151409707
6.16365903534888 2.33656545345262 6.59554256168675
8.84256510995074 1.91279530143483 11.7902836927606
5.91346278361021 4.63791244499667 8.87462372689981
8.40497578137209 4.59137731947048 10.8311232393166
5.73183593315621 6.73480802209840 13.3752948786185
8.77716326543168 6.25123652153250 5.08121884294293
5.79990170634262 9.05244752699140 1.70693785818143
8.22608482548608 8.97579902193210 3.48508433599498
6.34394382012525 6.68866435396115 6.75149014161817
8.57882974315080 6.98421716423679 12.4000978696890
6.47968492117460 9.23036172320773 8.46045972427141
8.72764690304672 9.30728702774966 10.4268164734120
1.12147393126548 1.03563862472656 1.52290258244499
3.49975520683186 2.10482195924973 3.81387237209097
1.74031611222682 3.35866658160482 13.6743512188241
3.53970907458775 4.60413640351418 4.64467364237685
5.27904086211102 3.80880458434597 2.62187180848247
2.91199918106620 4.50732247852787 2.19621616262817
2.09150889323951 1.28574288638173 6.06427853133084
9.47567610061233 2.51563166019886 5.41999394136354
5.571130404793326E-002 0.271188573603832 7.18569116543240
3.46846839228233 2.94956957720477 11.7860686092208
0.523993834042037 2.86018484259369 7.79878003153905
3.24702724204093 5.42069207365955 11.3358407176485
4.75493889288316 3.55090375084491 9.64076344767893
2.09522833873155 3.68229501113864 9.66501362745783
2.14433349933947 0.965458585099921 12.8570636466550
9.43573163806205 2.41444032270573 13.3068995908745
2.07030351662985 5.85285021987299 0.317019535606957
3.55674158107114 7.20345723528525 3.63355225693550
1.91180322242623 8.52790350379312 0.846400180884122
3.99366730730849 9.63021987008933 4.92325203133162
4.37273324709130 9.41657286455762 2.32926388026471
1.95889517080491 9.19738232696264 3.34916317749266
2.76774937832164 6.57349256475113 6.12959219336103
0.491499249702773 5.49149037101777 5.55088580467070
2.92455386822158 3.84987941599175 7.04609161794352
3.60555486656774 7.68825336195365 9.98078194917665
0.747039376636700 7.71633950829421 6.80606320655526
3.28458897460620 0.427792274684903 10.4998565481412
4.94967113120179 9.59871789628054 8.56861770755321
2.36232247167794 9.17711623003965 8.33958311097300
2.11686516225890 7.71312066706192 12.0676313756318
9.62637725268084 7.46410622960024 13.4878043499410
6.58297416235252 0.470031751245741 0.917474397465133
8.39339118623461 2.90878117996487 3.11125351889680
5.58590750717058 3.05664448018097 9.125847497111081E-002
8.46279069857287 5.31890488105260 3.87083324781630
9.71651436116777 5.43835559693923 1.73048332211613
7.48329771882846 4.65366097804200 1.38820917424586
6.77124820181762 2.78106210678288 5.14932878371684
4.66109460430720 1.81334863568223 6.26231824554365
6.95192067066320 0.874139555844798 7.12357673601241
9.10585120181074 3.10130202522529 10.7839831966024
6.29459759637176 3.39064339124088 7.76650243190281
9.30626598839597 5.79064587624715 11.5097430796968
1.08073858479971 5.54236480630317 8.10587213831930
7.56557824500801 4.93564272792735 9.52174264577577
7.23765172538776 1.52825289479410 12.1198966091167
4.77339743243761 0.854281229276469 12.8066160365123
5.12015844090265 5.61260589678611 0.651119101388275
8.61061808718641 7.71416141373987 4.38067933550703
5.59609136220963 8.11316890903869 0.412740162203448
8.18267016871178 0.605561894277242 4.29051941763395
9.50627785158142 9.19017666135153 2.42432039374395
6.82388249509065 8.60419747189307 2.83430611770501
7.83120618418897 6.16923593586150 6.30921216081664
5.47347720223759 6.51274441961956 5.12617136696669
5.37292004783883 5.62333613760682 7.51622571752640
8.13904327905976 8.12625132886170 11.3503591446388
6.54570583012784 8.27103564406323 7.06607604437057
9.52328861684404 0.534853407933605 11.3310077493342
0.133196421890503 8.23591055928456 9.30371705911873
7.57367387456773 10.0651450505252 9.43313645963421
7.29222943188564 6.36197862141478 13.2350509291856
4.74815406147701 7.07523411086515 12.2586548596719
6.77001169640747 8.02574592790962 9.32646874530191
7.84854807005945 1.01010667099642 7.25884656627546
0.641269762883292 3.32905737079180 3.24443467751383
0.840048001785030 2.91484510206450 2.58602230604902
1.84271942229310 2.92673942935083 3.66348937761838
6.19851132099343 6.39604923329598 3.31892448668859
3.04575818432333 3.18786167450605 12.7035889086456
7.62320603459990 5.26845111397435 0.616481975718339
7.36834198937686 4.27065157171641 11.8473984112010
5.69758654269720 5.82828856457027 9.72714821410143
==================================================
Total energy (eV)
--------------------------------------------------
-765.457364449514
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.841173994286209 -1.93691522412531 1.07549659150023
0.949873735948620 0.727095804743959 1.77398879981946
-1.66908221417753 0.954023695740291 -0.456330403751399
-3.04340619449015 -0.207361787802512 1.60861753440988
-0.998805248873551 -0.105661104445135 2.65229633859882
-3.04502820497645 1.04052846113610 -7.196151637211451E-002
0.780452386201985 -3.497217414406719E-002 -1.82443887781696
0.522693003714750 1.15914049761059 -0.339465372208517
-1.16748059664343 -1.29447397916317 -3.76201796957596
3.34782099235294 -1.95026877288211 2.77148613385483
7.016126330412575E-002 -0.687446051357990 -1.05078926641067
0.389272694984932 -1.27695147750881 -1.97459745890344
-1.33556903133646 -4.67217951508044 0.331956814363700
-3.03014939205104 -0.911655511882739 0.885141175076854
-0.768416074489252 2.17933828257909 1.85936781434851
0.770894653207335 0.373797280528029 -1.05197260939096
7.252819770427796E-002 -1.28526021640104 2.96237467954961
1.04010468137884 0.778769067891873 -1.52012024249824
1.80866512337267 0.544429785589200 -1.26790177481658
-2.00011396430757 -0.156666391795876 0.420162959850033
-1.95250873568895 -0.671597954152040 1.46275918385288
-0.703361944718543 0.536410679480345 2.45176455643232
2.303136898842520E-002 0.294747646464159 -0.512080601399459
-1.70485050766573 -0.455393553561496 7.008679929296528E-002
-0.141662293640993 0.591834231489917 2.49123867751141
1.84614591814212 2.14207229691964 7.885054810521444E-002
0.162854789186561 0.920607851047016 -2.02214630534625
2.31376346699980 0.397232713789512 0.782807554969864
-1.66401791311558 -0.547199960705887 -2.77004243909042
1.25089061224035 -0.589200830274168 -1.39070317547946
2.30661026009166 -2.28388385972363 -0.347356693441554
-0.208669235075977 -1.45270083031197 -4.63758004275013
-0.111333208141348 3.15513067326567 -1.39738282396473
0.949762501590050 1.41897153105235 -0.990597094165071
0.355661581927992 1.05901894488162 2.21263614766058
1.05623308784703 1.09833805802111 -0.943667351494232
0.416537014672615 -0.942730251801467 1.37670174466813
-0.824203874417690 -1.73482734635791 -0.136822380623737
1.06126804753086 -0.115820623674342 -1.06615815249607
-0.539759035521690 0.810606607634986 -0.230880207378303
0.253317017928658 0.620927822490061 0.820782177856623
-4.060883664166460E-002 -2.20460050488231 1.47289168121972
3.556463093270146E-002 -0.991285862872939 -1.28195021856503
-0.129525733399498 -2.30612819414898 -1.38630523568317
0.171173355691266 1.26717049440217 0.697448220658752
-0.354650005256077 -0.140044044021155 0.940358467648565
1.72407663981234 -0.125517041768298 -1.56113006313707
-0.656341089223142 -0.762628691235426 -1.18108603483561
9.727837766151019E-002 1.30178309287200 -0.179485219420038
-0.688929816698557 1.64204829562535 -1.22006645681412
-0.575561723182669 -0.176635947170075 0.586992501259446
-1.717419350671934E-002 -0.628134684564547 0.682594783022400
-0.612962837753474 -0.252710718307319 0.720951996364272
0.770516983396985 0.379449826590611 1.86489753921952
3.53495297964759 0.736818069299852 -1.46062871939003
-9.414845461252115E-002 -3.857912181792859E-002 -0.838459296653239
-1.12317821247847 0.161525347716995 0.981454393467309
0.850118289283061 0.313573103349974 -1.53124617402292
-1.69483794457630 2.09521220105516 -0.866098125194794
0.386626385930912 1.22723830310622 1.45481898807301
-2.52033545434601 0.801570062793828 0.917156232945901
-0.890264066288566 0.291739097439945 -1.18536913322813
0.405992196474053 -0.939730959727470 1.84525454552350
2.00561411629883 1.58269380126136 1.04014348263161
-0.263751271424895 3.42949512702339 -1.82228003811768
-0.322661435696268 9.296683157376936E-003 -0.919746612985651
1.13908852158330 -0.953280292379815 -3.237697575702229E-002
-0.632935653328176 -2.02404520004801 -1.19737114816970
4.42068654717219 -0.732971805712915 -1.76030835781675
-1.63816167610399 -1.48525514508306 0.390444920174327
0.571582234838109 -0.192802243927863 0.235969505756203
0.629861237006218 0.475164363000283 0.185135089946298
-3.98332138630062 0.536289160816789 -0.798830525904216
0.752930944907832 0.400359272269938 -0.881709581196804
0.895413272574433 -0.296015299588958 5.600817388981393E-002
-0.413275407903447 -0.165960368882421 9.846475653171631E-002
0.595204201808030 -0.560092684755314 0.122402908092124
0.114362367504031 -0.749576121786168 -1.15847234625598
0.559522786279368 0.623306495017819 0.206381447639068
0.560498813654499 -0.505660378837836 -0.402270597742668
7.966097123602005E-002 -1.36562308389344 5.253194014337333E-002
0.326489728004164 0.848574663033205 0.342996451129677
0.385718517207688 0.565746763227688 1.77480668426426
-0.694160693341453 -1.41630071117714 -0.228302777074422
-2.53226331991518 -0.604205842671090 1.627487782031143E-003
-0.170972941653722 -0.462139759151480 3.233839151282632E-002
-1.68986157093190 -0.686916528345427 2.04138722188776
-1.20905530384954 0.236272491121876 1.34477410969888
1.52055487219531 0.885713179956180 0.721957318705451
-0.628211715800840 -5.810379759686275E-002 0.626159658002325
-0.148323188704480 -0.519857470931409 -0.198228252707581
0.616982068281666 1.32803003333859 1.06381306247140
-1.29385927982568 0.701722579011705 0.578913928153810
1.34548804731746 0.182713321837730 1.35410253024862
0.823052295211527 8.805149950387921E-002 -0.948750678131831
0.590882537484526 0.637808814955658 -2.01021268624668
-0.663368275019275 -0.219173976106944 4.724007440177373E-002
4.06909298606485 0.321158867376689 0.779607012290394
1.40322886357830 -0.527597469831185 0.509892411509521
-0.619135937459832 -2.691061035109342E-002 -2.385945161249461E-002
-0.283756506173696 0.213692505405357 0.607902504272545
-0.286664841798460 -2.228600649403743E-002 0.562912780378005
-1.689004777164392E-002 0.570606618432145 -1.16221802357131
0.685672177580188 0.540757982520290 -0.147382738492476
-0.151969047499615 0.140155335433110 0.373010476385071
-1.05757219927574 0.144535424828749 0.730631649629007
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
5.81970950474645 16.6177402517683 14.0790025885123
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-12.0264561031746 6.27962220452597 12.7421027771187
**************************************************
Configuration num. 386
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.216345231976445
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.79104846833194 0.488813882512127 6.699210134167594E-002
-2.538750009421766E-012 9.79542151479087 4.034946838782965E-003
-7.874483397151951E-014 2.063565937623276E-013 13.7187815102727
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.15690291869220 1.84321753214764 3.974172612171459E-002
3.49204218271545 1.34702845469584 5.26913359748477
1.66543415840571 4.56629096165344 1.16122932895491
3.85650842120621 3.69986101287405 3.32533961839606
0.649473797161236 1.71827608379429 6.57758557133644
3.51167064926052 1.13864973115123 11.9093731071145
1.74672141912092 3.95928246629004 8.08801648691887
3.42801107729706 4.02283837888339 10.4616487506468
1.48933620138649 7.31042683750770 13.6229538483658
3.74787178076627 6.24376138969799 4.87203782663417
1.11124104030453 9.31744239537137 2.06005392572794
3.51169878566811 8.86361564498816 3.63411369836353
1.34667891058167 6.30921521493481 6.68859162795975
3.46250370876332 7.00915566116608 11.3750248975541
0.824757934533311 8.77943132100310 7.92570529837393
3.59137909549159 9.16205107284345 9.32263103230966
6.15343832488189 1.55381567575485 13.3023532318955
8.15532244549700 2.16280884437240 4.56709584845544
5.73954806032302 4.23763619569228 1.19035476835056
8.80642303788221 4.40211903617122 2.60077956174980
6.18027218016362 2.34339277972923 6.60943101363426
8.84084252522164 1.91645473581472 11.7981993790364
5.90585781983235 4.63229371638208 8.89176586712974
8.41010926918232 4.59031412778871 10.8305773795855
5.72850499956514 6.72585858503594 13.3842124183738
8.78014978614204 6.25240876370734 5.08237347360277
5.80658776362513 9.04083605200521 1.69869649804450
8.23632992425252 8.97719837055331 3.48487771298329
6.34096730899664 6.69210380207879 6.74070551603216
8.59097313636569 6.98116679206247 12.4107295603214
6.47696541430013 9.21845889634611 8.45693311964346
8.72918468020795 9.30821067815500 10.4223718765254
1.11948046805740 1.04029237419096 1.50190212135020
3.50910830877759 2.09695195939073 3.81187779300429
1.75406357033252 3.34641382824933 13.6816560273260
3.54473438714920 4.59082390903633 4.63461341071574
5.28654271354418 3.80967018077678 2.61851365739257
2.90855942527901 4.50327939752522 2.18850134789764
2.11424849999641 1.29710589372312 6.05060222861033
9.46904214676038 2.51803382165652 5.42480757546644
4.929595359776396E-002 0.288748661524559 7.17952469864579
3.48723602414573 2.93042051992173 11.7743703483222
0.526345103657287 2.83882850023698 7.80561246170036
3.26249684688615 5.41851695512634 11.3359616921708
4.76872845534159 3.54023493480396 9.64140954393118
2.09925455866440 3.69197416228080 9.66177187305407
2.16280469757387 0.984417577610853 12.8498018283990
9.44092490820832 2.40252120596964 13.3024692060210
2.04615221936324 5.85427317365331 0.309050851814764
3.55514506685789 7.21720232967351 3.63728058046977
1.89111065236115 8.53601482967403 0.835217237980015
3.99827716296352 9.61970845626978 4.93833778822836
4.38363575150636 9.43855212995616 2.32432469322682
1.94407164233028 9.19622076096801 3.35928431856598
2.76723472139790 6.56349870088823 6.13998692497368
0.506563375828404 5.49928868253434 5.57279406032746
2.92112768151038 3.84247901566900 7.04046559812867
3.60826448464615 7.70543512994456 9.97294996115612
0.748787706442510 7.71736835458932 6.79946239701134
3.27394485217657 0.441825547581950 10.5199113644964
4.95127469995801 9.59562694255402 8.58602561479548
2.33826821097161 9.20229519844604 8.33494084866175
2.11020430598368 7.71545580223245 12.0767804458985
9.63338434940649 7.47071953322350 13.4789534956801
6.57645893138498 0.491338088271407 0.901612441576090
8.40471498691404 2.90385062964323 3.10594716651640
5.58994882173221 3.05808104159166 9.874926415617204E-002
8.43952065947040 5.30447423802893 3.86588100191636
9.71505208172298 5.44947234605244 1.72564050000413
7.47747917938817 4.66195554382133 1.35767126930139
6.77628203514221 2.76875874551952 5.15307386577926
4.67533020994876 1.82139880798155 6.27691474888953
6.93356636235273 0.853709269153694 7.11914513540359
9.09302706675572 3.10732393578457 10.7667341693724
6.30183686602798 3.39842905654344 7.75532908285732
9.30999112383111 5.77660079386196 11.5086292573546
1.07631302355080 5.54449316224990 8.11141651373930
7.55130711680921 4.91663815993352 9.51611710226008
7.22684476167380 1.51408639785992 12.1212741268596
4.75316000251407 0.847777329740415 12.8126129144997
5.10973351530910 5.61958730297967 0.638994907095091
8.60285183698656 7.70685394985561 4.38266714621900
5.58923644663026 8.11726455304671 0.407425409972284
8.17056370121970 0.598771009654993 4.27502390797856
9.49357814467347 9.19106200509146 2.41899826782663
6.81301165642948 8.61238651832224 2.83239341936313
7.83019346904734 6.16679672178754 6.30492311511073
5.47659514069664 6.51710733789078 5.12370053803757
5.35492839114749 5.62776342761789 7.50730916940678
8.12619491844712 8.12100125852313 11.3540724721845
6.55522903646254 8.28296536735368 7.07104711849314
9.53549488124089 0.535969695214094 11.3454188084734
0.135236337866422 8.23513529775735 9.29664529475080
7.58226669001689 10.0808756897491 9.43504951580289
7.27636129262196 6.37323173018588 13.2135590333730
4.74455791516817 7.06927267347294 12.2535801572359
6.66139536148274 8.00450310950975 9.34476612159322
7.96286358950158 1.07658424694580 7.22542929289623
0.575793903237778 3.35120156477631 3.09586154042193
0.793710084243601 2.86860810478070 2.84412014359133
1.69952984970257 3.02821890301717 3.63405335621568
6.20064158814607 6.39391399140509 3.32905031664427
3.08544669652977 3.18857174032567 12.6665452505546
7.63308436340025 5.24130872358798 0.632384825822962
7.36891369118006 4.20636823552895 11.8509477739922
5.69256262816179 5.82516140979428 9.78010216297872
==================================================
Total energy (eV)
--------------------------------------------------
-764.744465758758
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-9.774220758677227E-002 -2.48367883143109 1.10238332408711
1.95680092266871 0.734052951324692 1.82746885382048
-1.83921125322292 1.14670649368757 -0.658137838102822
-3.06049148661550 -0.955797428488526 2.06176405319186
0.430863442769869 -3.994054814313995E-002 2.60701729313290
-2.62503101547545 0.884599530250744 0.110292632287109
6.161590047059085E-002 0.511251298966935 -1.78193497820886
1.07232063922291 0.918550808756625 -0.664549663040129
-0.901313752106351 -0.317184592467633 -3.46512858568784
2.96760172505671 -2.17324066141340 3.02541349181176
6.445938022660716E-002 0.360735159188137 -2.12198905581360
0.336496857884473 -0.560887847306726 -1.87654651241600
-1.17853698427152 -4.40136896471757 1.16366322972111
-2.88455113794808 -0.496810559192395 0.128687324997380
-0.773136848513643 2.83386923726024 1.41762992263643
-0.126095392971788 0.761732976525567 -0.740735396559471
-0.509688293017749 -1.93625867879052 3.03024375822262
0.596886778020153 0.780023222560866 -1.53563385729951
1.92067218220518 0.695680717920326 -1.17796609290692
-1.98726248590365 0.290842122929990 8.162837399484614E-002
-2.30790307846689 -1.41711931509921 0.925691368868299
-0.850355392000191 0.526349360479878 1.77591684973679
0.122862445037809 0.599397677965698 -0.795115529552325
-2.41732605270913 -0.556544537446938 -0.101337471459602
-0.429443824934909 1.46513746469038 1.56353013114954
2.01102385433803 1.49883971222716 -0.272234635647154
-4.285250822923450E-002 1.90502028936162 -2.27882806065325
1.47373792033039 1.032490198527322E-002 0.573721256811551
-1.71284169640124 -0.526430140817373 -2.36567284410487
0.439403533543233 -0.610886761162333 -2.08499428308875
2.48705347416061 -1.66890808991292 8.679152024134190E-002
-0.205312481842748 -1.29213990639109 -3.94525198607042
-0.192026378446525 2.28340212502719 -0.763968332121695
0.870532818957899 1.88681008689771 -1.25343627446057
0.192566760942344 1.43999213136865 2.32529597465570
1.03279827351378 1.64119703630563 -0.823048952494975
0.472824209320412 -0.801807794433970 1.21127258523546
-0.722993436763117 -1.57892670438924 -0.172261997432161
-0.561715042846449 6.253457195192705E-002 -0.407170981395514
-0.637950988937098 0.832803916285356 -0.564969808677716
0.127551529488852 -0.261011744598599 1.04287831953823
5.801792520934915E-002 -1.65501565573139 0.916940500902704
0.193518709375620 -0.772653158569565 -1.26916600399593
-0.297833140048838 -2.24556002487045 -1.31109072264782
-0.337623417772232 1.31959154588019 0.909976726182876
-0.309393817584417 -0.240107616965010 1.11786861325098
0.921501629993198 -7.121410065191189E-002 -1.10985195395304
-1.06229297834696 -0.504739233640212 -1.24425056363810
0.435008561750040 0.860517183649155 -8.511127753584864E-002
-0.651549399133579 1.24256018903801 -1.20141530348292
-0.602848854418272 -0.503764729561648 0.584273028306984
-0.172379681680192 -0.537020393375291 0.405163787388448
-0.849062140722208 -0.503947324808918 0.942370779662007
1.39467763536469 0.253759556001683 2.17676805297014
4.10160445660534 0.723593569319337 -1.90560244025995
-1.11560617162195 -0.450635372828228 -1.79864477870685
-0.848508113766626 0.137554803161544 0.794935196260180
0.626529333485734 -0.240435836588185 -0.735573972254945
-1.72606838240630 2.09049605326375 -0.955205075323911
0.426319148841904 0.465696754080011 0.184951832211169
-2.43920048058642 1.07885918567455 0.618948347454899
-9.011664086139101E-002 0.296562160286835 -0.691615022556668
0.499421239226212 -1.06258809891556 1.59189189338131
1.84629839120706 1.52032249198067 1.27954780528208
-0.386208829666365 2.82013062404372 -1.41871275308259
-0.711802655566840 -0.454672650586401 -0.847868450887892
0.949145295489497 -0.876141277279065 -0.263438410040017
-0.533905178574785 -1.29331176026740 -0.429367487793957
4.41755837271880 -1.29223759602697 -1.58070633400748
-1.86575607627338 -3.04990605332855 2.57811498406587
0.806540984973579 -0.135082153912471 6.400358340400315E-002
9.324764768423480E-002 0.306442570809892 -0.218825003332700
2.08129014491880 1.96308818995006 -0.123785832783962
0.993799485894747 -0.405087551345698 -0.500370249630565
0.924194931338596 0.307264505235674 0.680646136070260
-0.378008596563225 0.200972343375880 0.356392083264141
0.828851469337386 -0.919413992794515 1.574190431930063E-003
0.376897034763115 -0.650826355582386 -0.788760516779931
1.04255455251240 0.821343708333799 -9.124415686651750E-002
1.28458187974488 -0.209619797715877 -0.120971466609948
-0.139989946089298 -1.93660696001245 0.550562867982844
0.383920550100057 1.06099838152756 0.167535716732856
0.394469968942062 0.253021606017077 1.57683208830244
-0.539911994642471 -1.07488354945415 6.585848239519905E-003
-2.42883000472622 -0.681167895571559 -4.381631568926396E-002
0.642971023831590 -0.572833743908387 0.500682174496522
-1.74246497985802 -0.647623384613363 2.09753504767875
-1.20300098023972 0.232628938027171 1.20463029767184
1.75728915415892 0.928131600588364 0.973293381903056
-0.222740806866930 8.083070224427651E-002 0.444476840987272
-0.135654752600066 -1.19224213927454 -0.558883669810678
0.253409587121766 1.06121289012945 0.703444660082928
-1.56883428111980 0.577081210690114 0.968865153225507
1.11988504454940 -0.474186700007508 1.17697527259792
1.33993710137971 -1.525466412055009E-002 -0.935534735329991
0.937867293143150 0.612097352990055 -1.53185544037229
-0.327367462083067 1.307542432840185E-002 5.008916100793326E-002
-1.75711454895409 -1.09270355866007 0.214169378781009
-4.20364894500932 9.68934481928978 4.97776601652199
4.47274625089794 -9.59815685569893 -4.61145567053381
0.863357215691069 -0.400242294399745 0.613311403235137
-0.265247984843527 -7.218822965985126E-003 0.636435343664174
-0.188317884157295 0.600041593340578 -0.554146144434152
1.07779183142581 1.93167830305734 -1.96298971071353
3.230612901161061E-003 0.415148585808226 0.239672443290422
-1.03429658689198 -6.408999851522015E-002 0.369667670507049
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
2.48204558893198 18.2624668492781 16.9057600830856
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-15.4997364369972 9.86988972883022 9.15379436440589
**************************************************
Configuration num. 387
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.221737988354990
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.78865718153607 0.449883740602778 6.086102565201489E-002
-2.538932564209583E-012 9.80616534391774 1.501410258937097E-002
-7.887031948879472E-014 2.063336052121420E-013 13.7279505643436
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.16138410530778 1.77563338761237 13.7346018872948
3.59934451887370 1.31483572499990 5.31768998134931
1.55544198284828 4.54907840526769 1.14400627885832
3.77220432472385 3.68806180039828 3.18879603753328
0.575343962955831 1.67347359288316 6.60044739907608
3.54130086805230 1.18131867052708 11.9246002869068
1.73530828544782 3.86157800821052 8.08713734041928
3.45136994358721 4.02844689281990 10.4766581437338
1.43512408588325 7.24652279851385 13.5345484853620
3.89613685717284 6.18173710999592 4.87844330404500
1.07131478299736 9.24050661048949 2.01182561470143
3.59691481319628 8.85617443047683 3.58443143569609
1.44855193508854 6.18191075048667 6.80195822073628
3.28461813533956 6.99075562945090 11.3598076864033
0.719285086869137 8.85528124464749 8.02588485402896
3.49172421463508 9.30241203293351 9.31170657865937
6.08018852560335 1.56111979514762 13.3331777089288
8.19960601645181 2.15788603007853 4.43352436913123
5.82115137480429 4.26668139436960 1.14701048832614
8.78272875129403 4.42261831397313 2.62928312330283
6.18602668668261 2.36418721313792 6.75697920390632
8.76551353456193 1.88323816090169 11.8539401303717
5.88920837468438 4.61157129590640 8.93418542921283
8.32162607876134 4.50643641613827 10.9227861184322
5.75790570065044 6.79100734029678 13.4422433227307
8.86589297768887 6.21716646769479 5.09615177192656
5.79971965582870 9.15218791810131 1.57264496647708
8.25955238984320 8.89872106373876 3.57590450866465
6.25500750770978 6.73072327515859 6.65576329146880
8.61173330270852 6.99341895785714 12.4219164337156
6.42862461248055 9.12135593404514 8.47818164305339
8.70326634087876 9.27146887131524 10.4279576714558
1.17274541278220 1.05737101008330 1.47645441944025
3.57723877793141 2.23294535943148 3.78872588505287
1.80550057247315 3.29288731239865 0.117812596249975
3.60611195087905 4.71008500052417 4.46107818184738
5.30377459173311 3.78794313120991 2.64314504439597
2.87440428726563 4.39432785846560 2.12207211123810
2.05465367073276 1.42622382099103 6.01052897395973
9.36589051334460 2.62330119664087 5.41257468457653
7.641267087281317E-002 0.180776977651991 7.23184732873272
3.62809956408556 2.84402502738289 11.7244129862721
0.468014128714386 2.74520219352584 7.79797850771164
3.33154949713189 5.34567941515980 11.3661967773751
4.84731738154325 3.62292456778758 9.74819247882721
2.05430740072016 3.78015262377618 9.72640686838510
2.20228466931508 1.15038860307528 12.7950229189052
9.36265192529683 2.27021632708254 13.2967142531322
2.01432381761063 5.86188480456312 0.346098021774676
3.57820140249818 7.14234230576922 3.62617329691514
1.70944318607015 8.44212074230397 0.830445769370653
4.10301784889943 9.55609343434036 4.96451886171267
4.39928031842802 9.50850887995118 2.35169278884729
1.92139614017881 9.25162721098148 3.51186173641606
2.95795708195757 6.55963613612105 6.09280388486828
0.483508726404527 5.47403576911078 5.51476260077395
2.87559550281007 3.83116952618556 7.04467564404208
3.66625274221744 7.77110922011073 10.0159361455278
0.759554921661818 7.74472036046412 6.74661680071592
3.29670819192383 0.531845630476334 10.4996642198095
4.90855410172051 9.69783929200092 8.67308061898041
2.23947818369566 9.37673742464012 8.31892502379743
2.08917251900711 7.68016497728736 12.1303005255129
9.60216773825717 7.61776441661747 13.4491799293228
6.48402390856283 0.671982276401550 0.846342115034203
8.37278930578149 2.86404298181447 2.98722924794515
5.66907801789817 3.08653420154070 9.405978646308390E-002
8.17575197196239 5.25443477688595 3.98068183491923
7.534935586186692E-002 4.91087333422644 1.54941981446510
7.51717226009677 4.63827054763704 1.32199381790618
6.85702762219174 2.72259003080189 5.30837089178763
4.67831317247025 1.83514994228283 6.39709497506223
7.01653510260375 0.781716826117832 7.05855811225804
9.05061473912214 2.96751152635007 10.7530734712505
6.38984387209720 3.56311456071723 7.71972511096621
9.32415181308310 5.72793434670379 11.4708220391200
1.21849692073482 5.42503372401519 8.13163175297807
7.54440958595399 4.73570941338720 9.54293597884808
7.23223926672706 1.45232911138499 12.1499288265539
4.77321374842255 0.734050161502155 12.8099919693744
5.07879777159460 5.53871272686516 0.595905467887479
8.60553137696646 7.66824468154658 4.52814190459547
5.58949550888767 8.21610303463051 0.378004310356874
8.11369712576056 0.534196852514858 4.24347960300294
9.34490655654050 9.06279519484960 2.29203037520269
6.81338332439078 8.58388257079353 2.79940570254773
7.72915580860360 6.07490850198214 6.32001674156459
5.46271463610677 6.53086409260707 5.11148237729121
5.34622805533424 5.71882811093826 7.44842092248000
7.96887499732764 8.06599711816289 11.3527586476953
6.53624099261917 8.22647215447924 6.99466572634261
9.57033256287909 0.504310440590837 11.4962121939445
6.054401096972618E-002 8.23213354844531 9.34832496653594
7.70858167696092 10.0294153194012 9.42666560732784
7.33750948639450 6.43383631845922 13.1707426139211
4.75426611163564 7.01737416261976 12.2268980452340
6.55608388609481 8.03124945806829 9.55758208373864
8.02928304522769 0.811971745139590 7.33949459943548
0.445728355779613 3.49481962372851 3.01476989876293
1.86459315942448 2.70163398695607 3.54155943095181
1.12333071415039 2.36475543734911 3.92823944000581
6.84787717409517 5.39918142753047 4.06080714423255
3.23410057226852 3.13607030038509 12.6867203040572
7.98819627899541 5.21777994656542 0.527370616553313
7.63695292550332 4.14266585014914 12.1961204068814
5.45118460262628 5.83485902724803 9.71017549610930
==================================================
Total energy (eV)
--------------------------------------------------
-767.741452482467
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.96867761342748 0.676523619070489 2.78437607977498
-1.27287022856624 1.22949507513693 -4.624894573096322E-002
2.63009455246700 -2.060987731696740E-002 0.227447434794249
0.827189127674388 1.17954965887428 3.73973871126955
6.004086356798331E-002 -0.258577913549945 -0.777407734558059
-1.39546129111495 -0.927434808377817 -1.17395003795980
-0.127716511386280 -1.26082958513299 -3.142567189305701E-002
0.327339831554787 -0.285147874928734 -1.38623229985160
-0.783840411190361 4.023001790651926E-002 0.835278198829292
0.402273516408021 0.688901199631438 0.683251722521467
-0.591387780633268 2.60354769070332 3.33628909021428
-2.63875065366183 -2.17916848100217 0.933895053319070
0.877936436939689 2.93501297047367 -5.48495944044153
4.79592623330990 -1.47777664182964 5.855293858745587E-002
2.55433078460127 -4.39003156961156 -1.00907570148270
0.799229667950820 -2.00620933102049 -4.495649930820668E-003
1.20785713933958 -2.654897943110546E-002 -0.922848199853315
-2.44376556147116 -0.344551692823717 1.17459199283158
0.357689282146371 -1.41796839485334 2.40546437857039
4.06471452277545 -1.72305719327284 8.596287167771338E-002
0.179545644802919 -2.48941089103696 -1.94124477852306
0.439920583541457 -1.54078146927644 0.483148010538868
0.905680357625083 3.41855852830517 -1.76934826779142
0.449183684184787 -1.29862850328348 -0.389967928969241
-2.30054416998461 -0.581353443284869 -1.27328157125430
-4.03856874681752 1.61562169921280 4.05459961327622
1.90331385235434 2.41492178731512 4.26039276811337
-0.567648077574694 0.516740563797138 -2.33697396745339
-3.781731684349077E-002 -3.30935830747436 -2.40757107111261
0.694783016495881 -0.555010917131087 -4.83993113322262
1.41157765379224 -0.424160579459819 -0.309256082084062
0.897472068880932 -0.232396643144642 1.23188127116126
-0.446181949587410 -1.07649050425595 -1.759977621346920E-002
0.953239073534329 -2.72567633099463 2.00844870018952
-0.578465497523926 -0.141815640968524 -0.231716993914470
0.344489535218136 -2.39125567551533 -1.07145390925503
1.79107039883624 0.648713792434048 -1.92327600928678
-2.40003342321821 -0.161182490246998 -1.76391802262015
1.91718684460288 -0.843024122744767 -1.27407888984236
1.88699840572250 -0.706788533100118 1.65301640881366
-2.90952760955855 5.31629158338222 -2.20397892597548
-0.820842261457293 1.14943041985201 2.90381230720257
0.808263235472110 0.888966132605537 0.455918592942210
-1.20449232170481 0.452960307654937 -0.386063170083771
-1.25313030231432 -0.762085794592381 0.423958564451172
0.625329903932429 -0.999039445370840 0.479539640067963
1.45131338563055 -2.25151947015217 -1.90227651535464
1.93424816933830 0.825631172284176 1.51132536304446
0.595488150640542 0.843969808532869 -1.00349073270737
-0.197426346281209 3.50497845537538 -1.75070359494016
1.44913779770298 -0.896404090285094 -1.04081440042682
-0.732177701226420 1.25486209113089 0.114089728363854
0.540192296412984 -0.220534135431081 -1.24657322955883
0.486290346849437 -0.487274198385662 -2.58718360896549
-2.50524570425618 5.596389344894746E-002 2.30477071494004
3.98982948949027 -0.690123621705779 1.46268039683754
0.254393543284012 -0.120785329925585 -7.094197397546331E-002
-1.03857025223481 0.997070190875436 -0.944523019223748
0.683747410079275 -1.30050312384252 2.36868077412622
-0.175060558853559 0.976382445733923 1.28647994524001
5.154399414580327E-002 0.347235625643551 -0.513483098292381
0.614128026451300 -0.147520791768877 0.540386208691017
-0.630943306606459 0.187917421322941 -7.508431442589120E-002
1.11412406222338 0.462586555184002 0.718094902934797
0.423162899990128 -0.462918575682609 1.98724239111672
-1.91929695858934 -0.587037416361057 -0.506942393783290
0.268509813459462 -1.39506249171802 -1.22271656195444
-4.49791148699177 -0.887990261953395 -2.36890088331234
-3.22623649794681 0.677079414211254 -0.483923367045830
1.12520207003953 0.988628298466659 -0.639426904899414
1.07039509873725 -0.360035920460917 -1.71682735387078
0.200715540273948 6.802449698044051E-002 6.356018882638878E-002
0.683743774119400 1.37018400786589 1.75829260581681
0.137541790649561 2.26676676496314 -0.947020694467184
6.570007412912345E-002 -0.663134553488550 1.11284872168464
-1.04451924319201 0.975206541634063 1.07089636251680
-1.42870273379355 0.317809303140130 1.88489895865292
-0.701719619789860 0.132170053886204 0.531245016790289
-2.03859506923679 0.687502534953660 0.837813397191690
7.063570720706465E-002 0.364768267495870 -0.515982339804143
0.838239450043773 1.88903059557468 -0.612781605935534
0.252536413597111 1.99096190077590 -1.14223317018362
0.140940976333955 -1.62137357425779 -0.555736675094239
0.250327445366979 0.657280072795359 0.517591085115583
0.515789434005858 0.386305841587476 0.980849672726144
-0.262539075411517 0.168726733408838 -1.05141585424689
1.43714775614015 -0.219694103120443 -0.881755102649247
2.06253605016623 0.267032111511334 0.388829916430647
0.333619088320214 -0.868425946396867 2.65681824238573
1.33435739689061 0.920451407041552 -0.223260763537893
-0.131725631437128 2.68711075476760 2.20928157115035
-1.48803282519506 -1.49463799948630 -1.85704611243189
1.431289747441352E-002 -0.385373257121111 0.767297244147750
-1.72513532937992 -6.141205506613263E-002 -0.731776795868167
-1.85086760471783 -1.00922501375396 1.47216068337339
-0.529279887992684 0.463754576169156 -0.826387543996912
-0.439065447670383 0.186322106050979 -1.08458775433214
-1.93338590777587 0.251538074966541 -0.682907795193981
-1.31774197644906 0.813531052382317 0.506799724346026
-3.43791062290790 -1.77162687963769 1.72684008378451
2.71517476440854 1.22075042758587 -1.40627789729345
2.75748339608028 0.182508337136387 0.639889280946193
0.265337461979102 0.259913516489586 -1.83657194061799
-1.66905387369151 -1.07329892512273 1.69979229678065
-0.696533907308941 0.316309353065207 -0.152016321762958
0.167133913434074 -0.196412291353212 0.226910083661308
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-26.2018726658582 18.2469190880880 -0.350282327801250
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.2979612718227 8.40771913576578 4.30299862453637
**************************************************
Configuration num. 388
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.221737988354990
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.79150421167373 0.415433109898144 6.522952903888611E-002
-2.534014666728399E-012 9.81512700662144 3.194569968307141E-002
-7.882835618635588E-014 2.058528213030020E-013 13.7441338707548
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.15239688351045 1.68799592214298 8.778813385146463E-002
3.65766258169525 1.26404913291280 5.31046739339925
1.62467670437806 4.51888196788382 1.09412883151168
3.89472587620353 3.70260307580598 3.20627076605688
0.509222603579521 1.76850330854513 6.59573271410783
3.54494813113186 1.13018306444104 11.9217428430945
1.65058583713060 3.86260045278060 8.19482504014818
3.48944863541247 3.91605858386430 10.4248244485887
1.33762930609495 7.26959569995711 13.4850952411307
3.86044765427159 6.25090135754777 4.95211087612776
1.06045151146037 9.24739503110977 2.02955247580660
3.47080460521888 8.81699305408508 3.63434890922036
1.44181576073223 6.21946752528929 6.72520057064261
3.33774262718786 6.86163329362481 11.2865166858428
0.757669384959345 8.87695830250814 8.05336731169364
3.56977567204468 9.31409204446599 9.36672239582130
6.08833875426816 1.58824577712918 13.4477129392766
8.13644229940726 2.12618793847283 4.48824493086150
5.97244504127781 4.22377476518670 1.14937763828832
8.91024555817173 4.35970491972117 2.65109587621475
6.18095337073059 2.25636981911885 6.74456546929269
8.69996128591458 1.72544117840430 11.9615866475003
5.99289160001759 4.82580370024109 8.85128354008835
8.27662781834605 4.42810492435301 11.0484690668391
5.61866979802577 6.87664647805912 13.3756037832977
8.65918688909914 6.13540475112149 5.14212005922107
5.87588630339181 9.27468052322578 1.65926187817013
8.19094153706103 8.82238280652547 3.41238102813031
6.28429312759004 6.66598097512502 6.63009779199828
8.55119511336802 6.99538656890860 12.2713348232974
6.44999687773346 9.12593647726180 8.56237685352788
8.70885896843614 9.22913534686838 10.4208348944800
1.20000992243821 0.971289951510029 1.56458544186142
3.77230615527767 2.25319560511546 4.02184418266268
1.77955025080553 3.22030111905985 0.219690927789042
3.66289906640554 4.75651212634581 4.34669491301432
5.48263150357376 3.69336863790121 2.58730221450346
2.83824698237508 4.22930986318063 2.11449346550172
2.00972068054309 1.42286239248336 5.83618167347163
9.47403644257325 2.69439678494698 5.37899040735813
9.77258760697941 0.778109407483904 7.24884475105868
3.69597956261486 2.87603403190292 11.9157641508974
0.475235326364230 2.74344678507516 7.86255231276433
3.26487353634980 5.19915493081142 11.3493075826336
4.86753673974859 3.60705496025662 9.74587819832950
2.00632525028263 3.62070623868678 9.81209624957203
2.17333988437787 1.01966094975216 12.7126266253258
9.38456187541052 2.22138217961655 13.4374201698485
1.91770535381846 5.86704187933876 0.241827830213723
3.60678046293174 7.20387841245365 3.59725479479780
1.77356180896268 8.40137027524764 0.831058110230144
4.05220584479530 9.57181139247324 4.93151238706000
4.50864078482651 9.51425947585414 2.48439773872242
1.91663164383112 9.26594634614864 3.41717007487432
2.91121996679777 6.63167898109756 6.19982227916176
0.682246905718932 5.42458556002941 5.47409540356191
2.78765970463153 3.73691125223337 7.09732194124637
3.59455776688527 7.88929841176750 10.0204292739532
0.740056341374987 7.68680995499450 7.00305281106687
3.28747651056283 0.637586092614370 10.4394560660053
4.94479326710992 9.77465886356761 8.72376684625979
2.26804437256113 9.39587438838506 8.33656199592327
2.10435169973196 7.68681711225855 12.0748764098704
9.47820569937861 7.81741254570865 13.3341219726081
6.58444988491206 0.843592897023670 1.03643483408826
8.25583846136162 2.85587386311381 2.96389120449161
5.71732275575575 3.03501764302101 0.121628884585832
8.15196416242709 5.26987706484431 3.82700005233440
9.72318317789243 5.32358739307196 1.65161467013093
7.53105281868232 4.61656454813083 1.39102335165656
6.82200259483359 2.69585549386588 5.22025892105077
4.67850060899181 1.75327377452829 6.42246008041214
6.93364361581377 0.876662094177077 7.11595912328854
9.05069378376758 3.00132668529747 10.8927096322160
6.37688054861391 3.48531649157403 7.77270360563568
9.20409369519450 5.74417901630340 11.5447123481715
1.27038484913703 5.43509599756760 8.21296152011332
7.57686315883861 4.68111706885561 9.59797271789813
7.15503668791060 1.34298132721988 12.2188137068808
4.85686044447684 0.738425520483095 12.6929283083001
5.25621592609458 5.58701650886803 0.611621357450970
8.50234427659672 7.76166851353015 4.64124760352027
5.64673312722758 8.25114236623631 0.383356753944575
8.11791641774092 0.516545905541820 4.24459953834127
9.37105776221404 9.10219189722282 2.27867194400101
6.91434465163806 8.57476850472674 2.65211196872141
7.63268105037364 5.98408082322387 6.26783140579752
5.35439553058510 6.58641549654383 5.33829279273137
5.35016953039836 5.75006865102373 7.64782008307500
8.00339743185362 8.11212082418709 11.3422035281322
6.55884664615472 8.24724474057235 7.13229266485553
9.47282530276020 0.441635100345209 11.3095386279337
9.78861512756121 8.61098947599441 9.44657800577113
7.55809841529471 9.88684177378964 9.42172243711259
7.29424780132119 6.41353292261906 13.2731171080204
4.71506481854012 7.02796658036296 12.1586123452511
6.15426383859767 7.83472054341613 9.38104408744061
7.97273126482629 0.772840272313940 7.08737103187157
9.77699056326284 4.01526857328020 3.87131158593876
0.863550010564057 3.15337053595890 4.09944918579401
2.11449379101601 2.69939595884790 4.42118558201811
6.01845464879422 3.05925258336528 3.79084705863043
2.90974612863938 2.96597377503492 12.6777611849260
7.77410399385606 5.27141862386759 0.722335312298099
7.29039908498632 4.15777798526505 12.1024955657407
5.84983299620943 5.95683035658004 9.89097284211210
==================================================
Total energy (eV)
--------------------------------------------------
-765.648571694295
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.162932841026483 -0.531534709593169 0.281753865487924
-3.72300752568550 1.45769657163962 2.53428955259476
-1.73689870747906 2.92356719858427 1.50116347790495
-1.66515339653858 -1.22913798901423 2.39444668518695
4.12340629720172 -0.185431286652874 -0.934655432694795
-0.277078473187298 1.12110635429341 -1.62314577493773
2.33247602762207 -1.15267372833486 -1.66172540906572
-1.13603791603375 -1.19405590986614 -1.232187656612105E-002
-0.696444507373135 1.80031302767037 -0.660591029651457
-0.786343888305554 -0.342547585922050 -0.613761539864623
0.777666429856184 -0.555199660718820 0.562949717698743
0.951012236352005 0.457271033530004 -1.23549792958476
-1.03342099937648 -1.10358974061024 1.14084884515675
0.492538939428890 0.678869628733799 9.462151358772961E-002
-0.337630992335347 0.718407585303629 -0.754601769288405
-1.17908789736547 1.12438812787935 -1.93184665407264
0.277710499657521 -3.39456121283578 -2.51934622362425
3.17776361184536 -0.337150786027113 -1.72543059413119
-0.735095437885593 1.88072428171206 -1.15571230246967
-2.04727966363951 -0.497247741144322 3.49685715855597
-1.41288595645617 2.18797585304917 1.07699004453242
1.90958949225895 2.30667760646037 -0.735050780826292
0.223526548874857 -2.10072577638579 2.36115093676504
-1.14003933270212 0.248793903434589 -2.24600056018240
3.70622485725327 -2.14622407247185 2.27961185708739
4.77192969520144 1.46010508564052 -3.68895413644233
-0.861747201330209 -0.615932728630555 -0.894695721844076
4.80901777651698 2.44564537480263 4.80358776516890
-3.20399102428461 2.27358021026555 2.95262109118507
-1.29169901046486 -0.718804148513904 3.10949092614152
-2.49762747129607 -3.28561146943899 -0.853265857802384
-2.17500335955476 -0.521470020498954 -1.88092926864481
-0.228913403294563 1.85950129560507 -1.70425494222875
1.60465866276995 1.01604274845659 -2.62979366732314
-0.665770590374900 -2.29182365329062 -2.01803461593190
0.943173765289623 1.27718336584014 1.30520588657096
-1.47346665752304 -0.763171181077701 2.52190788088530
6.553932315950567E-002 -0.139343354438161 -0.430048131313560
1.31577837544087 -1.14120892749011 0.280167694806095
-3.26633464240117 -1.23942213166862 -0.534392849986552
-0.652886200302750 -2.67309237384287 1.48921036531484
-2.61408679481347 -0.691375875810782 1.19501406134215
-0.653919691012922 0.637005168580829 0.397288895622554
-0.593589276736664 3.47688851414053 -0.154238930595259
0.859552861867474 1.19846576396973 -0.839185296251317
1.07059892421438 -0.633713244782938 0.497123029390904
-1.93109334083309 -0.123934902556780 1.86826731698270
4.878405090819742E-002 -0.872423112895455 -1.03551024585153
0.272433111654364 -1.20577261406604 0.261521816964570
-0.298762025114170 0.296557608780521 0.507919269628340
-6.353112022584319E-002 -0.288644196366933 8.621043357074414E-002
-0.352131604097345 -0.517630383867294 0.627607128307048
-0.696708754690879 -0.355717873543634 -0.533227088482291
0.273580550000479 -0.702181705155694 -0.313477487741229
0.521615078470735 2.863264500379122E-002 -0.511307148391003
-4.10767301413749 1.03695559642545 -0.338252905152712
-0.215768587786544 0.235721003814843 0.703166369516953
-0.341367475905386 -3.29572903488990 1.26906676854036
-5.376458407539057E-002 -0.834629855462942 -0.887684295365234
-6.489827914226008E-002 0.572508195505311 1.21123269913236
0.260203858953632 0.577756093698699 -0.755154805269855
0.608849426390269 -1.920412577865509E-002 0.771872237139513
0.317030082338155 -1.59562601668072 0.130655701850437
2.24308321866882 -0.854824253433334 0.325583540216392
-0.718926441437944 -1.20372495090461 0.840292796495459
-0.781261680764452 -1.36675597081095 0.325046521633403
-0.514148293434343 1.76106093006379 -0.298200075206518
-0.179497567653574 1.21820366754500 0.727414190029839
4.68841467542396 -0.809846806170918 -1.73508146344088
0.449939776051386 -1.16206535764738 0.675400290001190
-1.43431918723687 0.618868413935228 -0.744893009894100
0.727177420721377 0.281034836394843 0.423928503475752
2.64311857030317 -1.09298017420795 0.426002791865770
1.932656871129800E-002 -1.71832441091006 1.68400265497671
7.697059067093637E-002 -0.935950219816752 -1.01383970463450
0.417013473045123 -1.54163526933870 -0.454748561221335
-1.18315514820899 2.42308155450686 -1.03041728954374
0.349172699518885 6.381524687343304E-002 0.261277847394570
0.201666901855544 0.910616122387835 0.629041517807171
0.874308815515150 5.620024849363282E-004 1.53373565294318
-0.577997348501600 -0.786805071993344 0.469675955930349
0.333095010706366 -0.348215307396237 -1.12970419759157
-8.796284604055901E-002 2.04523340439594 1.79177404340308
-0.140887285034313 -0.653667100326317 -0.565481900290412
-0.805073733636404 -0.545484380374036 0.753550775432294
-3.12378395760998 -1.26761347424393 -1.62785398668255
1.16523024149948 -1.80508193491866 2.09883314582852
0.824982685564462 0.653566621608810 -1.29882938700884
1.35734451584603 0.887465457231237 -0.503558615364933
-1.16350770335117 1.03915290041347 -1.45266451704255
0.230077030131634 -1.22438257730197 -0.663388072350438
0.182232283430182 1.92650156943289 1.60561777470030
1.69608263426458 0.334552078549058 -1.61896300632516
1.90172429383071 0.821034438842032 1.60002943564685
-0.471135698823051 1.05757037568314 -1.58293723002113
-1.17519017438023 0.367740896696775 -1.85508369335001
0.659540284836412 0.905960101937193 -1.763770117125399E-002
-1.48808584742538 0.358775522067855 0.200839789496640
1.91414777222875 0.165975175495562 -0.967169638531433
3.18844185896636 -0.492218052809861 6.345067196532378E-002
-3.38262513163771 1.50133144773525 -1.02919236815074
0.253262474517131 0.121529442214080 7.056047737859730E-002
1.82419437249987 1.13196126142675 -1.75563089550613
0.419160309061056 1.49105570216847 -1.24533947191752
-0.167106903321552 0.170930401721548 0.296598155968218
-0.875848601304862 -0.420221264234861 -0.105615827396032
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-10.1601545296712 3.01064029711869 -4.55393319449269
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-12.7705023854257 10.5890652961787 5.31658942008219
**************************************************
Configuration num. 389
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.221737988354990
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.79189399789659 0.376391316264739 5.792159253817068E-002
-2.550424794736040E-012 9.80856287034270 5.126189986604272E-002
-7.917205016438298E-014 2.083369348577498E-013 13.7556822517917
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.12652251517626 1.63500086545755 9.360542623924814E-002
3.54179506224738 1.28765983014683 5.38658902963951
1.60944568760093 4.54889068479424 0.997043864501019
3.92567560292653 3.68206121418174 3.27075286927228
0.589037030136783 1.73509063583052 6.52425882160708
3.47110846706905 1.14062159811739 11.9850114880179
1.66238116644405 3.90553432262748 8.33318860758778
3.49819450722574 3.80467849468351 10.4804400068562
1.30651401376084 7.34161413910091 13.4300947567055
3.87045219563701 6.26589993322368 4.95787742424447
1.15366340541848 9.22853394621224 2.01526565922361
3.49527475122007 8.84165935864066 3.57521564089258
1.36952329227232 6.19041623905274 6.69781725558875
3.35810946416324 6.82082030716475 11.2373948051627
0.761068735887189 8.89668143505319 8.02815243451352
3.55533458645168 9.30151917915655 9.38878260194101
6.08924294423490 1.53233026262982 13.3956296500516
8.25653843286408 2.07479056012248 4.43909173008872
5.91900713203724 4.24947585224838 1.13643065739363
8.82611068502595 4.26159575808522 2.77395746938206
6.16101935358576 2.31225857292175 6.72841897604689
8.81139643929679 1.79831871770244 12.0156000958111
6.08466650197554 4.66548790509511 8.92596255955718
8.13333098616487 4.35351362042310 11.0687618349951
5.69864767219292 6.86013306291767 13.4108943507956
8.71734429690175 6.19028079416548 5.04801492008749
5.81808941124241 9.26500602575803 1.59382223795660
8.32742731177629 8.88840274306935 3.47826707492055
6.26906981856104 6.63205436158505 6.72641328155563
8.52846773631214 6.94631346416901 12.2956223549824
6.40954252160783 8.98207674767996 8.57086077972344
8.73409512911906 9.16519803262862 10.3842697828752
1.19544372734791 1.01352566918843 1.57626230600940
3.81955562341569 2.17373573745906 3.91602584054971
1.70281800815096 3.13586504589267 0.109172942431234
3.78315184148885 4.73429171002618 4.36402848808627
5.45328393503890 3.61366676915044 2.52756575592163
2.82882442116864 4.06170371038312 2.11140826839806
2.03653647190662 1.37725893554831 5.81160790125207
9.37891494727429 2.73693408549708 5.42110537520945
9.73960097436104 0.652364248292664 7.24753909611775
3.74676379586860 2.86099412288057 11.9812889222646
0.490161199375015 2.73401845552272 7.79830844197225
3.26916859069501 5.25875495126044 11.1955605462294
4.85552464515301 3.74525616766737 9.67575618200695
2.04087035137759 3.49002724944968 9.85446551876728
2.12453559196889 0.927035630492830 12.7616322522763
9.43841901231654 2.12419278491056 13.3938683616944
1.87821039402656 5.81159898397163 0.108684036698975
3.59947904718931 7.23686232796645 3.61733202893785
1.89110278134929 8.38520610040737 0.828954986140009
3.89463123471640 9.62542393675032 5.00710538118772
4.45063466170915 9.49568843905639 2.43570931440390
1.89032257928519 9.10808963205094 3.44005326956932
2.85259230679230 6.68492470671363 6.21509677441595
0.476117099947299 5.55297877197315 5.44509872974224
2.76525280484335 3.62269641935721 7.29516080927623
3.54193413810038 7.75505261864834 9.92260939203258
0.659724188332842 7.56352063559856 7.07941443498420
3.21467142465878 0.780743886398099 10.4570162870547
4.93284662025594 9.76276766328325 8.64826066929473
2.25347327403527 9.38251577193951 8.36761075666511
2.20260220276737 7.56750842181075 12.1109650615552
9.51316456239951 7.71409654484675 13.3684304099820
6.41830362258975 0.894027951672283 1.11785142814208
8.36260119069285 2.72884732463234 2.96288725533237
5.71387918288772 3.06847933266130 7.806874846368869E-002
8.20752017389523 5.27391709091701 3.85842483741802
0.152009714333043 4.67837685176613 1.56413071532470
7.59509523726932 4.64311447753360 1.38657660226457
6.86708668343591 2.61841763177566 5.27101170931313
4.67118264948458 1.75713490384898 6.39219908773641
6.94406038265526 0.875440585085529 7.28302881853736
8.95824135700959 2.93907532178766 11.0541564686264
6.34009076353558 3.46519047135413 7.78311426243262
9.16934339045653 5.55550883811654 11.5603697792528
1.10519264585973 5.53556088756796 8.20234800324986
7.66830685555417 4.58988868192326 9.51883896028706
7.18946245410384 1.37703423366048 12.2462284684874
4.88562917897524 0.735647259776114 12.7743226654305
5.23159507088656 5.59670628546021 0.518778569920075
8.45844231996112 7.75166680445195 4.60409459190604
5.51494534371885 8.31862172503285 0.334721523335491
8.10590996412994 0.464150335215458 4.18036459616398
9.35498114158200 9.13743828861105 2.30450403489529
6.91563725646325 8.48760521376248 2.59986062216436
7.71884234265902 5.85861526387204 6.35098406270433
5.43993889605586 6.64279387453854 5.37750480963691
5.43856841287524 5.76343057886451 7.73638036412303
7.93248018015004 8.15722339450733 11.4408652510128
6.72683312438474 8.12250684108036 7.22442115798798
9.52454237202729 0.462619867940035 11.3644412859282
0.121384612104538 8.32455192937744 9.32842258028957
7.55493561845080 9.78492146595606 9.53040635517576
7.29478881680421 6.51294821352027 13.1499706243670
4.75425574429254 7.12522747195682 12.0491416762849
6.26124849321379 8.00669711164416 9.56852268697119
7.99281524955850 0.934259352929792 7.09307035279607
0.504705416278337 3.44887415301110 3.23173821794784
1.56088819408785 3.34761330618394 3.86255589124885
1.86179178277329 4.09633929616327 3.74474081770140
4.61902252608125 2.04893027490511 2.08769935717216
3.17453525546068 3.41664585143757 12.9092118485806
7.88709409510762 5.20985530158636 0.714899227560518
7.02710903304556 4.28499032167264 12.0444938870888
5.90530771243311 5.74580916620878 9.90774113166837
==================================================
Total energy (eV)
--------------------------------------------------
-767.627703108799
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.84960325675264 0.218757813738801 0.344215687100586
1.60415760885641 2.28823670283294 -0.885162161522358
1.82674690269447 -2.63143375112945 1.77229982568279
-0.311325020886203 -3.20170152829853 -1.82803002754952
0.234174027536107 -5.998514919523801E-003 1.13649342838470
2.07128065278692 0.429668832961005 2.089405688906021E-002
-2.22527499151799 -0.268518924900710 -2.31567152238957
0.231353862462168 0.939536228750768 0.238814257799142
2.75133875430049 -1.14878022524003 1.02005539902557
1.17215655824911 0.880170906871229 0.546707697940130
-1.83961674662523 1.922209110813873E-003 0.595547817542111
0.822022556938864 1.02545955110883 2.22179304665999
-0.946326557951783 -0.129259362817227 0.829159174770811
1.97257819361174 2.22668328936092 0.715267314206235
0.701101897745100 -1.06083463513867 -3.05205700991625
-0.824993146481354 1.01213756397443 -0.926631754038935
1.24940973278831 0.953297706851946 0.933432247231921
-2.94595496250143 1.317528790012779E-002 1.66435279600223
0.725096714178944 0.258338193901336 -0.561716169735519
3.67294975054167 0.717191912192536 -0.992717424010820
0.564305981948503 -1.67330263145909 -0.220635496352773
-2.60730658610914 -6.20419752373318 -0.591039870690578
-0.815631348577596 0.347726523848940 -1.00800382179918
-0.202387975990597 0.533417521569341 -2.25636589270981
-1.02545956060319 1.93290555419110 -2.73570170988531
-0.986659345356392 0.891106404073110 3.28263910531117
1.60691277466803 -1.77513279176888 2.64003304149463
-3.57189116095545 -0.938608509961442 -0.192677341806206
2.96569354850536 -0.198782376716446 0.136064394820398
1.63960033261805 -0.288147665350130 -1.20914242734772
0.300267646592321 2.08496183444181 -8.017224573079530E-002
0.139810181496744 1.54494148633072 1.48539306344903
-2.621315614852833E-002 -0.454220577318871 -0.298642256300179
-0.580411337063978 0.409395744112963 -1.481312876443538E-002
1.14986856660895 1.94229211353581 -0.701272092624164
0.475793570116030 3.57235151526707 3.15506508139389
-0.960121669363670 0.868154396157226 1.11834955369480
-0.266273683859760 1.12239906916048 -2.11790012912509
-2.47580668293332 0.245346348780379 0.753052336174095
1.02661791951894 -1.62746611420033 0.148627195446850
0.493637267001467 1.31293368848021 -0.933542962116424
-2.40795359353313 2.12042971725843 1.39463348562968
0.420988775410867 0.835578723540931 0.559410841087883
-0.627460384734570 -1.15114960677814 -0.281673344434572
-0.722407035022054 -0.858300436779993 0.649595068739153
0.370872189404894 -0.380720372682689 1.39147968863538
-1.20193955893486 -0.605592726815236 1.37694900516822
-0.265421437850400 0.199446990139189 2.48749856807439
0.376616703479535 1.54033603028656 -0.534655964297956
0.308248530534394 -1.00462848851647 0.794127233286610
-1.09034870977493 -0.481475296574227 -0.391825684097048
4.120580925653105E-002 -3.11445245182620 -1.88643847592395
-0.718194954176618 -8.424275293294538E-002 -0.353451577227548
8.522366269566713E-002 0.173467299385061 -0.608350930642790
1.10097987451283 -1.38697469747064 -1.65855299611705
0.426416645629176 -1.735671010526194E-002 -9.816591944998591E-002
1.73723875031195 0.699189401021024 -1.29172996193797
-0.273472085775870 0.225383352447073 -0.101894204705716
-0.310337590005081 2.71478514489787 -0.584297718184501
1.01593961758717 -1.87092705577492 -0.710701343762076
-0.911469752520124 -0.519475061131901 0.442147288086081
1.45005535121618 0.554329639049067 0.387349391424950
-1.08027480643616 0.283428458686851 -0.359231656233391
0.290966703147204 -0.433056224523132 -0.234017053859546
0.237689058480032 6.887596575886086E-002 -0.724259993528857
-1.43835208977570 -0.740797965188712 -0.699999924392981
0.387128054939197 9.080569994557176E-002 -1.07192740456888
-0.301661287803589 -0.515498008751035 -1.32158819940157
-2.40550764167911 0.318558321663991 0.691224096466877
-2.27235111881115 -2.60500788667346 2.27012183964961
1.09994512646575 -0.529504581071968 -1.17861146594400
9.972735864894973E-002 0.625124016094477 0.726257514652005
1.88622756904223 1.02064958807382 -1.06255430334487
0.424999300708227 4.20817929905263 -2.78321319371347
0.178181331320053 -0.293395503247579 -0.373566644373912
-0.549484939972245 1.86244950223988 1.09182304997477
0.955660449463176 -2.67922629499259 6.251850064867329E-002
0.670480828283263 -0.456836041713829 0.956365026338442
1.66731423891669 0.876402570749259 0.246656592430449
-3.88089847265229 -0.677482396136773 -1.54934374317623
-0.330122968640008 -1.26153233447100 1.28540956707241
0.940511354822643 -0.246488464910252 -0.396428692853292
0.319223569560071 -0.781913064480080 0.234664293488194
0.414607616972692 1.79677804143570 1.17421868094153
3.21509417787930 6.604052387942828E-002 -1.51236415726388
3.624501344548986E-002 0.897516030447653 -0.159757516204708
0.335930179947348 0.908368970789969 -0.946721382896756
-2.60519440457666 7.305131833459458E-002 -2.13784356865981
-0.109626378766440 -1.05484015068264 1.73558654277351
1.27936576976321 -0.100861885553108 -1.71527778562205
-0.243117808100875 -5.231535169241349E-002 -0.355472018052853
-1.04096508536405 -0.390301775518250 -0.440969150153852
-1.45379223470061 -0.954451115569209 3.09981576659756
-0.279526491491692 0.622489664609653 -0.855975876299996
-2.58720538664841 -1.06521615587127 1.79877321124337
1.58554189461600 -0.797187985493903 1.82612519555116
-0.552754526342716 -1.62762462880234 0.850212454466274
-2.48349927317623 -0.617459721489754 1.00008404453671
-1.90666123830632 6.674498844998059E-002 4.633272937145974E-002
0.629581749832445 1.32982574201596 0.499967376892548
-0.315600010345527 -1.38984965480583 1.19576528938653
-0.112277737726248 -0.164719581180873 0.369051246901403
0.951409974113312 -2.23353155710058 -2.68403828972282
1.33147887098696 2.21590106829890 -2.19121951761949
3.666837181071098E-002 -0.160369165536815 -6.101532682513934E-002
-0.486579071609910 0.812079791625020 0.859385626164073
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-9.93443136767175 6.09681692143317 11.3048303134107
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.31958488872128 -12.4701205690305 -7.91884059686046
**************************************************
Configuration num. 390
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.221737988354990
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.79655526824300 0.344344739209978 4.056770820815706E-002
-2.554614745544354E-012 9.80121515292307 6.975738827024898E-002
-7.914027990198041E-014 2.068584511272224E-013 13.7727488856663
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.26660839475812 1.64765642926126 0.190896502670600
3.53025572781511 1.36383501623359 5.33475008582842
1.64766709213109 4.43097357721992 1.00577140661903
3.93440257293245 3.64347959076857 3.23936412358399
0.572530456002110 1.72492090286382 6.58860222039067
3.46236051363159 1.11602749749678 11.9723404576046
1.61511048239883 3.84988791148496 8.24202758988599
3.44699705528824 3.82204109024754 10.5118591253784
1.35909803674903 7.34883688216661 13.4479713334854
3.92641725697257 6.32179252875447 4.95866858082108
1.19258304077990 9.16751082555946 2.02259336133926
3.51619056544842 8.85805058803794 3.65524382686366
1.37303015464824 6.25317960734532 6.75561927983664
3.40078802700786 6.86673036086835 11.2622626788794
0.785793784607537 8.89085781882940 8.01276531658109
3.49358701631691 9.40484439087582 9.40915948463727
6.07181205092858 1.55269933498728 13.3579351175108
8.15979109406464 2.08602463634374 4.51333206081766
5.91016320777975 4.29234183877829 1.12302643047204
8.86413231002591 4.19842069752667 2.65772747641209
6.17039789770944 2.23700037044281 6.77912575187789
8.80985985879883 1.68263280870169 12.0061654308088
6.05356298400785 4.58797394448002 9.01053312167320
8.11206585449307 4.36771071599223 10.9930217459650
5.65014966389705 6.89987781092473 13.3243120468563
8.70493851995073 6.21021548285263 5.09122679453035
5.78871833729373 9.12970489961855 1.64704284733184
8.22137704205894 8.83149787702370 3.41371338994455
6.34733485404745 6.53607061765225 6.81045957965883
8.58220926518839 6.95886524956625 12.2518872306042
6.35552159583066 8.93931147170331 8.52576607743705
8.72266700158097 9.18965643890904 10.4362733960617
1.17192435377786 1.01362104155887 1.64946804674371
3.76644605921397 2.15039798270429 3.84854707744690
1.81750451781590 3.20498454138984 13.7280836451200
3.93603905671708 4.79299753584941 4.44223981727812
5.36675744678382 3.65499199588296 2.54003615687563
2.87420369523496 4.14119389127750 2.09455476496760
2.00006203276471 1.33553920876723 5.84628436718010
9.29677995753886 2.61088473051476 5.48571894639534
9.76501197694878 0.640989372916674 7.13145124716161
3.73307507245046 2.93856814343101 11.9273768780503
0.487058095080461 2.81107193134220 7.78917603165107
3.30890315969113 5.27009661444753 11.1988663971657
4.82837183146039 3.64277513950597 9.71048833312842
2.00367220685906 3.40519257188594 9.92076340995148
2.14579344232530 0.896466360977649 12.8463066144080
9.48468659947521 2.13215757646610 13.4295839493997
1.81712848997319 5.86725213575884 0.147540452432684
3.62986816843873 7.17357642646480 3.59561312718800
1.79984872425197 8.35996768014275 0.822319493533202
3.80280245597354 9.50643735413785 5.10129918636478
4.35758048925152 9.53229593250714 2.33175234176474
1.98805506543592 9.07013183751748 3.43715773448819
2.92459563904278 6.55052006345245 6.23267482776224
0.564829025905364 5.65821298222007 5.39005830898937
2.89259965982107 3.78662799240566 7.34347926457743
3.49648721730910 7.72969422757855 9.88287598581854
0.712224425409870 7.68792782483382 7.00018683848386
3.17809575080572 0.824843171633339 10.4262104554847
4.88514004649453 9.70099874618451 8.72379759389943
2.27054075046741 9.51836955782809 8.34747545916364
2.21615336635902 7.66997290027472 12.0673101950121
9.57903238399469 7.63834179729973 13.2483138368112
6.17560961588761 0.810952141616530 0.997638089346548
8.34334038392677 2.63316588304524 2.93320590075082
5.72641376804161 3.10193058018523 13.8082435250481
8.20668656464722 5.32450230013184 3.78017284577536
0.183451865152878 4.46091807973541 1.71790237374202
7.56367504230747 4.57477768829284 1.43399905947356
6.87075049853515 2.52159329007021 5.35124727977507
4.67734359233919 1.72487173568340 6.45989604420093
6.91732083558190 0.878716201867913 7.42518330974112
8.95634027005505 2.96053737515938 10.9642366837611
6.35154414617273 3.40973785210172 7.75247401168601
9.06960475525418 5.60198473542647 11.6151338639415
1.07035464492551 5.40844246156677 8.12073347710367
7.69704674647309 4.62012749041519 9.48981332479308
7.31943318273382 1.41400033038097 12.3423392803371
4.75576962923596 0.707198043770139 12.7708044654923
5.09898867858551 5.56309653259595 0.566071929613183
8.54599346413518 7.70957346201340 4.56633480498082
5.42967962671587 8.24788314307835 0.373569937347961
8.11697883652387 0.458035337598577 4.20782410486017
9.48837437481132 9.06532546789829 2.34285734541007
6.87091622413249 8.37468834031010 2.55758919996379
7.80606933677300 5.84993625993758 6.37114323642550
5.42856963372758 6.66306281388433 5.45234022838558
5.38819766224686 5.75396020715508 7.85958447408236
7.98240159288424 8.04334721489636 11.2998526609338
6.83877518435358 8.12510567779961 7.14172730738564
9.48960091158987 0.435136325853492 11.3587725460500
0.144552813712162 8.26097021419368 9.44884786156559
7.50133144298325 9.66387138272601 9.52139395932186
7.26534860703318 6.56498562587315 13.1454388662165
4.85147357773437 7.08606528837886 11.9397728591664
6.19839229732192 7.61876614907726 9.22876306377134
7.88286593025793 0.924908688952624 7.32732198892843
0.449678137343087 3.51074743835584 3.52467634973679
1.57148302735704 3.11425586863589 4.04898602619764
1.88582068196084 3.66887940570206 4.67467094557832
4.61619734854762 1.80441001586080 0.672280422647536
3.17544830148477 3.41264021499064 12.7601307170648
7.78774048581872 5.50344342762381 1.17798667015520
7.20007206583568 4.01582089488261 12.1775113166503
5.71309539612642 5.64407548135850 10.0302201154780
==================================================
Total energy (eV)
--------------------------------------------------
-768.995969394786
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.42776690343990 1.15962598739405 -1.83353667911630
1.43478347255160 -0.576164475803465 0.470937805046960
1.33689974646453 2.32386693064121 1.16373072082961
-1.14763593689409 1.70680610485671 2.31271185626202
0.158266026351830 0.418701011529628 -1.31328535939066
-0.874268705144914 2.03515949857521 -0.842652970359073
1.83202529620622 0.332368199186893 1.37501597058594
0.468205179451288 0.646458831068411 -1.84717166035904
1.54056531487228 -1.40325674820889 -1.15912411787590
0.433524303420199 -0.966201812861871 0.933859189602019
-0.846946813326002 1.85839735169652 2.86830293146909
2.55568038011760 -1.42736908651824 -0.523923358004564
0.582727287357947 -1.11370636328765 -1.98607279791406
0.345374646003674 1.02898828778131 -1.32231295916423
-0.449532907074389 0.800859994796207 1.08802238104448
-0.789208895267291 -2.51090612369359 -0.406131851283984
-0.465386911403038 -4.498278447046348E-002 6.140150683701152E-002
-0.551269200410960 -1.50601007516666 -1.69392454438761
-1.00366464830160 -1.24701387367248 1.50450911111731
-1.28186385994605 -1.09270098729827 5.78416703378002
-0.608161717736922 -1.40253445916150 -0.444743182379553
2.28962260070694 4.25193751673824 -0.182554121445959
-1.29510484491011 0.533782307481054 -1.88270765410672
0.943283995427085 -0.808636577180944 1.74168970450393
0.534469597987303 -1.72971402745424 0.412159841866301
1.85642100802752 -1.34916571798293 -0.485610309892001
-1.60252908532363 1.18144079474674 0.342093209639524
1.23489574014921 1.11935010148870 1.91338375458466
4.834677074394556E-005 1.26876780529945 -0.645269551400658
-2.25199012739528 -1.20371290165074 0.450152700198573
0.788684398965819 -0.572892194193433 7.933028482833965E-002
0.193492197784456 -0.808620754164092 -1.98584761934350
0.703918517873255 -0.395557484255233 -0.274098767003849
-0.451235478905855 -0.662982010349883 1.25730107053217
0.160096759790628 -0.185167673131000 0.264961107927451
-0.226940903827248 -1.78137580019545 -1.04891868178342
1.81049217512207 0.824609359503142 -1.82842783931435
-1.44617761633191 0.218013955474563 -1.07740864217323
-0.632715053284811 0.779569237512726 0.418906989080639
2.18123616497369 -0.360462004247949 0.920416649657262
7.778403886920111E-002 -0.883661236047908 1.54590983064010
-1.92144270073923 -0.742774945775490 2.43782903880023
-0.957755961562145 -1.25558922324946 -0.296458595692853
-0.911746813909288 0.797112329515212 0.197545050974216
-0.606629113240011 -0.873620297298278 0.351210057404356
-0.185531780050501 0.621186164022248 -1.50994745513138
0.174575043997216 -0.765672088016402 6.732045519007897E-002
1.50182444482825 -0.728957737937936 0.699263848275527
0.293949594265568 -2.32113877399141 1.29125824909626
0.366073174377527 1.91818732145104 0.281327986389527
0.710350230501876 9.441080856334737E-002 -0.733863264258865
0.667510644318119 1.27178899074683 -0.264793362291826
-0.359542437333256 -1.33077426138534 1.94211198217166
-2.87191411397860 0.598831419303679 -1.61782291542898
-0.834449130554272 -0.168296446976172 -9.958056651748622E-002
-1.23190679455098 7.830295857585255E-002 0.697488398268920
0.662557919585850 -0.263455159601618 -0.578164993202304
-0.383815862857344 1.90207683723242 -0.137625164819861
5.786790542521745E-003 0.202065225972773 -0.443023788698838
0.655551943398337 -1.14107193423450 0.588984830823543
0.843761252834267 0.143401289848647 -0.278270536189549
-0.621833778562044 -0.201445741257488 -5.665202264024093E-002
-0.678056154048940 -0.482699797507760 1.19553831268109
1.26266036603330 1.16365442849762 1.30739388967339
2.21285113505939 -0.711784316982037 1.03272893195184
-0.551921200889782 0.924790777730971 0.292244109679110
0.964079230601570 6.914610014205526E-005 -1.24167473693679
0.906022498742532 -1.18211664686631 -1.00404459774387
2.22539748908749 1.53899233456106 -3.72736399216674
-0.240732835216779 0.769568577062167 -0.603341178634994
-0.655972309721693 0.328349226954388 -1.20492447590431
-1.71134364875612 -0.144995106552377 -1.13364001251385
-0.748939743651373 4.110648047625937E-003 -0.726604762191388
0.280130626045065 -0.917726161711942 0.585353488664338
0.230931403666458 2.10109326247065 1.94948135191260
0.581005701333460 -1.36558190958128 -0.977999282844741
-0.187780236015686 0.113754095418631 0.326362661182044
-0.909979930616708 0.130300450566932 -0.794120878374366
-3.95398641510837 -0.683071453661523 1.04756715220048
1.38865903937919 -0.159955749430665 -1.07125336054472
1.05153019047250 1.81347920251245 -1.22305801891005
-0.428994968643923 2.05066543228192 -1.46454591616224
2.321302716137249E-002 -0.742977560259010 -0.373937181006177
-0.288631216194560 -0.839359658916734 -0.608681582500095
-2.04360552014353 -0.966243469636657 0.361925590454612
1.14717447615211 0.484992792226570 0.650379335650804
-0.812546060063211 2.756208412179458E-002 0.490078293699955
0.393450355174439 0.371770672096362 -0.130286171107529
1.86676882182713 -0.666079390579875 0.310105132290393
0.122117433416024 0.796993496009095 -0.864671009681238
-0.799992301042613 -0.339172249199299 9.961916341365430E-002
0.452091554039496 -1.55723270543650 -0.725124992442639
-1.745491271036436E-002 1.18929714977693 -0.791157622170844
0.268398106832601 0.733365192618922 0.246913628945368
-1.67820998297521 -0.222673668088944 1.18758053400709
0.953317723850642 4.136853045894464E-002 1.56042198517533
-0.306241286749765 0.648891410487564 0.602137179077188
0.607985700724780 -0.414084687402612 0.220353973883540
-0.949829747969489 -0.203712389377022 1.251765263932952E-002
0.498655912490177 1.82798263831781 1.79465337406240
-0.550141631178695 -1.37189904479918 -1.30700194822329
-0.988287400876735 0.132313009933077 0.762626341538373
0.890775861001022 -1.54824492254819 -1.77215011919366
-8.047424194235483E-002 1.252091788553082E-002 -0.576523241740557
-0.119648379431203 0.733001616389049 -0.997775314069757
0.289282020273007 0.270311684905887 0.617786295804476
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
3.84896568751027 -7.29040852383773 -13.3833775504517
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.99647797639708 7.02041582348831 3.11167187604816
**************************************************
Configuration num. 391
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.221737988354990
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.79922312727123 0.324718874091827 2.535518222113727E-002
-2.535314641339130E-012 9.79336005355897 7.956138937769357E-002
-7.925229821662633E-014 2.073864070750235E-013 13.7756917216143
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.21408113782125 1.72728051573912 0.199180690826329
3.57007031794919 1.31237421070569 5.32178176602632
1.69890104122994 4.45519681251326 1.09631258407552
3.95506801149315 3.68874697498496 3.23921568282606
0.572770546298826 1.77770306498566 6.56247876730325
3.47667922834405 1.22616921744305 12.0031941246839
1.77234409858260 3.79864361701354 8.20508608138241
3.39688619898010 3.93552912753087 10.4692258852716
1.47596160495783 7.27255863405880 13.4422655037600
3.98267848069973 6.25604030462903 5.04143314191409
1.12314668415662 9.20505790649602 2.10097487098881
3.49061342962509 8.78046231314141 3.62807907709195
1.40675926951911 6.10776392894603 6.75665312972151
3.45488147151711 6.88075176077159 11.2623633066934
0.755030032887386 8.92166998230039 8.03601591289994
3.48954900575870 9.36934567140472 9.40821816350410
6.00481875043749 1.51608299587163 13.4181054928084
8.09160639622432 1.92333683034357 4.50097444205448
5.84993847753363 4.25038179551965 1.09097769158956
8.96609782768665 4.19227720550657 2.76375241802304
6.19501347017265 2.22282513832412 6.84303784133067
8.76254618261679 1.82119025784607 12.0321753458093
5.99350411179217 4.62229230909025 9.01054224136428
8.16603698513807 4.30157804558389 10.9292207537044
5.63132038926653 6.82546287014059 13.3861780494700
8.73360955409627 6.18303974329470 5.02289361184156
5.71723674910312 9.11783826555497 1.69762732539921
8.19034196018834 8.85131059427584 3.40979428495117
6.36603458203633 6.56834434800935 6.81825766811865
8.52591277257817 6.99621399577610 12.2970051064968
6.39273930343997 8.89403354480040 8.48660593050581
8.73399006518838 9.15646005964620 10.3679305785499
1.14766093775979 1.07189652147660 1.69092478439557
3.71940080222041 2.17202025038562 3.88263778544120
1.81453643075493 3.22328327104172 3.675446577891789E-002
4.03901045573734 4.73151806562968 4.43503701518330
5.46109501874009 3.82304562207275 2.58037835062982
2.84498021189189 4.16033911909802 2.10821488243008
1.97424205863444 1.31500533157199 5.97873831654339
9.34211393316227 2.54643414180091 5.47207916937411
9.72732614521942 0.652122859615873 7.23227326574221
3.57027339708553 2.86568887186911 11.9246126743861
0.386747724352494 2.86730533855202 7.76198038161785
3.11620370509922 5.32090897307713 11.2633687120018
4.70966723804303 3.48977177440011 9.71022920448285
2.05017458006402 3.42338383432335 9.77652394784066
2.21196116769730 0.845552832783569 12.9943088303814
9.54436236813945 2.00995221508737 13.4158926194543
1.88933300681382 5.81273939101063 0.314487502451150
3.73800841087037 7.23447658063004 3.76848568200307
1.77055292513306 8.47738526538360 0.772126246012332
3.87714229464266 9.57042214302205 5.00307551330086
4.27699064429603 9.41674184967784 2.46154863405625
1.85117371846684 9.06687843827143 3.51691815724950
2.86372820088500 6.40621586991611 6.14827306630210
0.490940284392472 5.52891157012477 5.45335999476610
2.94074078852835 3.85557263875595 7.24678566711624
3.41277144261736 7.85323287189278 9.99473962000427
0.706138164285321 7.69107486745616 6.89398263648031
3.19418204144779 0.727683527904194 10.4734516463559
4.91450471916702 9.65564067697177 8.73807074211945
2.28860782853866 9.41540449400331 8.36290952453801
2.22904948235790 7.67925338047564 12.1458759855938
9.65991897272672 7.74339408102050 13.1347488417484
6.17237305287727 0.821509119056308 1.07540365969271
8.33772432497695 2.71406009164722 3.08907186046620
5.74823532091469 3.12408301384917 13.7006218587658
8.30712080058241 5.29841942612506 3.76715543130562
0.214073354136417 4.46160992560043 1.60654883687292
7.48614746561748 4.64234325976871 1.38649573055905
6.79966823770242 2.55312171708897 5.27406218191376
4.62315541894043 1.86147546051278 6.36294482025244
6.97343883584133 0.847689246331326 7.36812090373577
9.07571541999852 2.94401332139214 10.9663739751927
6.49861522179276 3.35435502306191 7.92380755853868
9.01247162033698 5.54137807772044 11.6057352136557
1.00824730913018 5.27389586198527 8.10385957586200
7.71590217114498 4.66074201188750 9.46453157460634
7.24719572155099 1.38804828155952 12.4101828871222
4.84570739425329 0.573706733470247 12.6377766912608
5.14968708959742 5.63093618447384 0.588478592909962
8.35877614429614 7.71356902982537 4.54289429623512
5.44415727691522 8.16722817491543 0.436785118457247
8.08705914874254 0.325910470459719 4.27064520955850
9.47141579979887 8.95937375993752 2.48205292871047
6.87760289447682 8.39461110981103 2.59809896496161
7.79507704475041 5.84328870934086 6.43177089074679
5.44240151060639 6.72496557581253 5.56036740547716
5.54352184606117 5.75898461862288 7.88819080507023
7.94645339365538 7.92848683042877 11.1506061148610
6.77438051635322 8.13685210933209 7.12249948523404
9.44181257783651 0.351342578856616 11.4295288265010
0.186586752489447 8.32081567949483 9.43395131573702
7.47108603245691 9.74248523561189 9.50363508589180
7.18988945345538 6.58885260304385 13.1960808990490
4.88216036757914 6.93063008367279 12.0253996544061
6.43900696861262 7.77829361076900 9.48204382030731
7.92075928587163 0.740781093564162 7.43178305700596
0.698308263554624 3.60453866007424 3.56436600845634
1.57092551289709 3.39446558755115 3.91045468221846
1.51756957298614 3.90138397656502 4.33161719246319
3.87437562532427 2.03334938905619 1.02919551149298
2.92188817636159 3.07592097259414 12.7779109596192
7.61297120874054 5.65622590199242 1.35577151358244
6.91587349552426 4.32004766551091 11.7506516678639
5.74897033911327 5.74673613065581 10.0612813378984
==================================================
Total energy (eV)
--------------------------------------------------
-768.995419191688
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.13233361093555 -2.50991692192690 -0.341072430170615
-1.88375780743669 0.764255205633438 0.336714269268411
0.536303300758060 0.593335624004114 -1.34496458503139
0.659602498852913 -1.34950697664212 0.764333847510198
-0.880454218152455 -1.14607800363459 2.22500131371097
-0.533962146488726 -3.56955157037911 -0.692913467636201
-4.30029926633281 -0.671936280892129 0.185348484200621
3.285975015748296E-002 -1.05066705198347 0.758336848219837
-1.82532122256542 0.696509081762224 2.55671686510949
1.27309824016310 -0.992487037647897 -0.476837811053993
8.846124601949081E-002 1.06575268489872 -0.991750524861467
-2.43115785481621 0.898074571110203 3.21778955666967
-2.77271225983576 2.08884377327780 -0.345776982601019
-0.787541960716929 2.36985318680652 0.871669705193233
0.851871177653084 -1.52425023251630 -1.95616886678760
1.245120801934911E-002 0.166793737695846 0.286515117336336
-0.929894439951797 -0.307649036543427 -0.562375385068047
0.724456970156034 1.84316559522439 1.93026404435125
0.781982607784468 0.172662945816659 -0.205207612259638
-0.976921867027946 -0.302783795035758 0.666462509927979
-0.653937097977638 6.566848919747767E-002 -1.60751178374922
0.978011271063996 -4.63626414248232 -0.616208964872169
1.18856842420167 -1.20217959850080 0.192295238381014
-0.439988015929548 1.90468528360029 0.665331603562351
0.738652823115138 0.271982463058946 1.00859735131611
-0.738171371721902 1.30889024421995 3.65436841275358
-0.681857677667522 0.763515849833268 -0.284473884663810
0.345911057260071 -1.77144369025589 1.80732679382079
2.70436542608669 0.437137808664648 -0.218250330445095
-1.03203056343585 -2.81134969945914 -0.841887963715850
-2.104488559092781E-003 1.77150491933862 2.58384297051771
-0.931255508525302 0.489592045963914 0.635696697644005
-2.408554029532703E-002 -0.420902928504201 -0.237268957587427
-0.632538678209848 0.974363158302942 -0.222307230263620
0.346750807843928 0.312121937241972 -0.777903242231265
-0.591063120251955 1.06755908503459 0.818560859509102
-1.13364995471299 -0.671494849395976 -0.241449685062876
1.40860285655982 -0.287180305692594 2.09716210394783
3.04425965822073 0.331471745370053 -1.61862509016119
-1.51577471766320 -0.760105366964280 -2.45867867522957
0.146153802732975 0.429908270359930 0.452107466420605
-1.42270881211087 1.67137931605302 1.10795922178823
2.25456506825834 -0.202258296683615 7.809574974500094E-002
-0.257477232079934 -0.709294476138050 -0.860662491744135
1.69014074408765 1.69643739601254 -0.557236597988142
-0.216348008890265 0.107015429420146 0.567060887939320
0.451096461451759 1.03602705115611 -0.538589288544409
-0.851050548467951 0.755445224471751 0.641523600116458
0.273757718936027 1.75315918914561 -0.974673025926682
-0.138493912688006 -1.36267795910573 -0.461156780319577
-0.487056597185489 -0.769618999454943 0.967424265950253
0.231114221985645 -0.353689994718331 0.144467796891270
2.61736684969248 0.506379174689923 -2.79194940420424
1.66821838613948 -0.466753964465107 -0.231782557412065
-4.270794338762154E-002 0.169117109235182 0.703098693730640
-0.151436508584307 0.112816703753770 -0.416987997244640
2.24887665274739 -9.831075942108783E-002 -1.84895755718091
0.648022107044110 -1.06441897723335 -9.425840635515487E-002
1.17094924067076 -0.803227207302148 1.18893717540126
0.404383792380553 -0.143318415845117 0.936354221612437
0.535137437418550 -0.378803165961993 -0.581039645608758
-0.867131899067416 0.317652172001755 -0.852952504970379
2.50825160442507 -1.16272982804061 -1.88118086072780
0.905480771059023 -0.738552960712050 1.02889071279565
0.756136372776505 -1.10661782594557 1.12718137067406
-6.152457630368517E-003 3.087563197539600E-002 -1.27715259343926
0.168524323325210 -0.125918471932540 6.438882607785848E-002
0.187300153006450 -0.970936280875473 -1.33309028742868
-2.29828427565731 -0.162334259839558 0.619988131223629
1.18829089285736 1.42591945668318 0.325743809149190
-5.781464757949195E-003 -0.694093921721919 0.529647690999981
1.69928750948264 0.171165513508869 1.62409997157213
-2.50003587396569 -7.030818384757430E-002 -1.11571235112068
-0.240480439356234 0.746163980705244 -0.193359241485839
-1.27035146753916 -4.911481190335265E-003 -0.455344259052590
0.635369156846818 1.06356661923240 1.06368546017399
0.750408300797267 1.31143496229180 2.964457425656243E-002
-1.55415512825180 0.273031515040892 -1.16409189039645
0.133551060473724 0.661332895127866 -0.141583812562530
-0.186839495190643 2.00939022447490 -0.172642812428293
-0.428677645917257 -1.29818578344351 0.394243723515495
0.870347020990004 -1.35692104849149 0.258844672918679
-0.472229566864678 0.865618198190111 0.633546773654909
-0.559052311310615 2.30934405863833 0.345435546491317
-0.356591283443347 -9.430857549460013E-002 -1.58750544463750
-1.08647535408448 0.797620666581801 -0.776169921242371
0.778615942650790 0.414999192524704 -2.11368210726571
-1.72707387431981 -0.225753601786492 -2.06820442543452
-0.519885302934122 -0.792472377539049 0.665859774561671
0.807079637980499 0.789619276030162 -0.399424258308241
-0.191724547893839 -0.246476974752683 -0.129533488727601
-1.55122128884158 1.49285803191531 -0.510275079124043
-0.657686174278841 0.167065964669744 4.752581795178711E-002
1.40247348594046 3.052387387980024E-002 0.317411209712141
2.08001339716590 3.366369537626390E-002 4.659130193067866E-002
-0.968108786527840 0.379052238931139 -1.24743368329600
-0.761706432589305 -0.409183107691063 -0.340854293397175
1.70849861690908 0.383321418968361 -3.102703734076856E-002
-2.97074224273295 3.650565737633576E-002 -1.00180312660505
1.93848968058877 -4.37731388541377 -2.40131217234270
0.470336246491168 4.22358064745736 4.32170297442045
-3.985696932975591E-002 -6.297821855225774E-002 -9.577202508364958E-003
0.557015218140048 0.738692159301557 -0.843402380553987
-0.257159220809207 -1.61355140367877 -0.449867589306555
0.268196076595280 -0.769027653586833 0.167183754712192
-0.271841061581059 -0.646423238192139 0.226781898446989
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
0.292702112040793 -4.10389509825226 20.7720749287343
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.14613007868245 -9.85601768329680 7.83207504513588
**************************************************
Configuration num. 392
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.229042219844697
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.79996477113671 0.309816500816651 1.678108705258646E-002
-2.534089378340037E-012 9.79104257536699 8.670952808081669E-002
-7.924929674291654E-014 2.077580111747801E-013 13.7866270987127
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.20770975601507 1.62624024754999 0.185672715103476
3.52961544453533 1.35699091312680 5.37160179068850
1.69475463708025 4.47073182196867 1.10240395736423
4.02898123513327 3.67921315974680 3.31746743964316
0.539018680681352 1.73789307486934 6.62540357721641
3.51288006193255 1.20788665795099 12.0115030544301
1.76981283449631 3.85934081417620 8.22616939802206
3.41927326065123 3.95065148976977 10.5070673255266
1.42293006883046 7.33677162744431 13.4770783055734
4.01504274059710 6.17343409896968 5.03907608040157
1.05687808170564 9.26858074172778 2.12602921948885
3.42861892243116 8.76090746637895 3.75187861311519
1.32443459135936 6.08752687346836 6.73415186747855
3.44888658751103 6.86125154681413 11.2549517189213
0.787687276453850 8.79255646689426 7.98321843223951
3.56111409682881 9.39647266136699 9.40834606323776
6.00770576784176 1.49590335087846 13.4305141054298
8.12047198913094 1.89976096757687 4.62159597693332
5.86001868437509 4.19498860266981 1.05998598606028
9.05519150489046 4.18416691333347 2.86517745681236
6.15135837085118 2.27129443632885 6.79370140032528
8.79923474991180 1.69717065501994 12.0281952607988
6.06526310145261 4.70756794811357 9.04540711219561
8.11557260549371 4.41054827896090 10.9354357512064
5.65485570832339 6.78768663331068 13.4172186165331
8.80373667907536 6.15749185295861 5.10226207367176
5.75130798302146 9.08475659587958 1.66733603381829
8.15656523330488 8.72415238678857 3.51856312039818
6.45832170239805 6.58697503277694 6.70738338346186
8.48069471578161 6.94208249080273 12.2796436443811
6.42924748655588 8.92255759987623 8.65540072024530
8.66598157101642 9.16592517998451 10.3886675144379
1.05709267859007 1.13575375282697 1.71740250848848
3.56829908093802 2.24611387343593 3.97660080584517
1.75279029563863 3.21452763568132 9.638271439903107E-002
4.14702893600810 4.63685483015960 4.52881033108777
5.56120074894226 3.81474145665335 2.60038049164269
2.98062739340507 4.16842043377237 2.16607815726795
2.01338612827880 1.47091890070897 6.01154899666748
9.33241707147171 2.52571534816022 5.50262739372486
9.76427214235838 0.620057067770710 7.26667846139603
3.41161248379740 2.92005407719357 12.0142234142894
0.519387424552681 2.94886928184320 7.75511959023151
2.95405344745853 5.24524034944227 11.3246360326685
4.75270241443522 3.48355756638347 9.86427973642900
2.02350985906637 3.55420391421795 9.78182866915760
2.24605657612597 0.915244111344294 12.8938363166614
9.51260901676635 2.00789877974376 13.4222115283463
2.02324087686511 5.97846613279004 0.313715204681814
3.77061195601804 7.15555239149584 3.70347401102135
1.71918210963754 8.53273869295229 0.808852388063589
4.02141582162941 9.54237467437362 5.06397332590926
4.28650697862520 9.29758816489923 2.39432140253642
1.88662653231814 9.11447544577496 3.49778472605732
2.82622060056102 6.41428829146609 6.11623698975522
0.503833417068307 5.38547184665588 5.57582694381737
3.02414963039890 3.68844831488216 7.26531667985988
3.31069427748816 7.82526034706453 9.93530938475664
0.734135090225587 7.57645526736537 6.92379948752828
3.28878682254397 0.702068213863782 10.4952206911487
4.96627141689790 9.65023091057864 8.60762723815848
2.30181308473437 9.35021186319105 8.35633260980264
2.43916220829552 7.63264313252963 12.2245389683298
9.63402784923487 7.74055987549338 13.0658976264663
6.30867658652260 0.805208007722728 1.11673425226638
8.24992351650987 2.74383370084843 3.20665272621578
5.73619964898478 3.10856037021534 13.6359359482356
8.39674036219376 5.23695584940477 3.82342371256519
7.248297311131256E-002 4.45187470549920 1.52715769404110
7.50820943282444 4.68447536468982 1.30284036653102
6.68935465795698 2.46662245814016 5.31130127187156
4.64724339830909 1.86007358773393 6.40227274325485
6.98256117860130 0.922547473260954 7.20231644469883
9.01558457045080 3.02779941060581 10.9979575706858
6.37413153185521 3.38681550126486 8.00100193148011
9.05752023402815 5.59296637628865 11.8506435675021
1.09976758834732 5.42722123084583 8.20931409296904
7.70604289124313 4.82054244281882 9.45501112644653
7.22904743129049 1.48613183803773 12.4942529240110
4.93632244455283 0.687487237616455 12.5888941242130
5.24632062013120 5.54987054751885 0.626701702793848
8.22734616466183 7.55863411647982 4.51401645016926
5.36638214095701 7.98402593057263 0.552824758816136
8.16252577972474 0.309172722387171 4.36083638792697
9.36691498494685 8.97951863064024 2.48404515367374
6.82503824291821 8.50453938135616 2.65734282422109
7.89001611885171 5.88505430226389 6.30907956010129
5.41680911645170 6.85320802244509 5.47305427130290
5.62970215976338 5.82784437885710 7.92471125109051
7.86215084536773 7.86719748658442 11.0532535397340
6.66326882823401 8.20835043852746 7.11813865262573
9.23540324066677 10.0465200296169 11.6074964874421
0.149767429513338 8.42528521226854 9.44703996801558
7.49099158404462 9.84695540215818 9.50671798039316
7.20990831304462 6.64928100968214 13.2213405710351
4.91563902329039 6.84071572059855 12.0157296711927
6.34422810295525 7.70572843956823 9.48196986567512
7.92402690269361 0.775799636634722 7.14484870380787
0.405549308685891 3.38305517811685 3.74717894507835
1.23434678462234 3.95405576617213 4.86356059130427
1.86237935852032 3.39152362463249 4.71654007507570
4.38450330704836 1.80608194086238 0.708183423971465
2.97522122179272 3.31852486331219 12.8758235077620
7.85568034929819 5.34977735544293 0.687977772100464
7.05288394048377 4.02884553893898 11.8558573572714
5.75109200193858 5.28736264349578 10.4656588320139
==================================================
Total energy (eV)
--------------------------------------------------
-768.311126789918
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.627598423315084 1.06692880375166 -0.924122930204117
0.431271338288635 -0.585427576657242 0.387612671314657
0.561067734525674 2.22705789296387 0.995510963551666
0.878931254046654 -1.64850301826319 -1.31465890917109
0.954750052316319 0.295589087126885 1.43601810694793
0.354350784304613 0.333834392551016 -1.26652101786084
-0.596484152285020 0.575422074091414 -0.698933409651531
-1.69107336677270 -1.62873386277735 1.24655928189843
0.422998911400607 1.24182541837782 -0.137051832043527
-0.178302103439093 0.866031223907107 -0.895305747513939
-0.794779021758774 4.769883401490136E-002 -0.214837245228674
3.19159083514767 -0.129637891362369 -1.36258690999975
2.46200731363226 1.25271571664379 1.43384036846582
0.159873864427161 -0.267435650105085 0.380535594252138
0.783053955475114 1.48884843416442 0.758513611888080
-0.777240869746068 -1.57206980867847 -1.48473255739484
-4.226212202834073E-002 1.05946552017844 2.85032364768994
-1.78513288924513 1.71980278371891 -0.813065502983933
3.39374177744107 -0.375170113680109 1.55302261243901
-0.503502182494978 -2.61241355852078 -0.325892052951876
-0.173804831945218 0.462855518147443 2.26127776515798
-1.93655255138603 2.30770611539695 -0.607752263331220
-0.472155586106658 -2.25755059783628 -4.040484502471381E-003
1.82853449026124 -8.641700945452614E-002 1.99821923947163
-0.844225104462015 -1.93439005913851 0.184768898482894
0.352654986213256 -0.546377587271665 -2.77356223270393
-2.60093627725451 1.00328130934532 0.540978534820300
-9.457625519305736E-002 3.65373904566246 -0.435427528808520
-1.00523561519805 2.27654502015939 1.33293184286273
-1.44196598609102 3.14626870387334 -0.446278161264825
-0.412730968798836 -0.872063784481307 -2.23802039699681
-0.472047991296627 -1.64426889236006 -0.761654071506831
0.507517541566832 -1.33535321762941 -0.191840868339502
0.241023409024016 -9.814153157371627E-002 -0.664444891323029
0.679329649816250 -0.663168162039599 -0.464854407295671
-9.962156441024364E-002 2.37981870829944 2.21860195396191
-2.08986874255247 -1.28345186043911 -2.050863948176133E-002
-2.05773959540851 0.543642598538123 -1.15590148235321
0.880230557343690 -0.800306747280031 -0.708340964516524
-0.503752908374278 -0.618518291601969 -0.146952025471488
0.431145041082202 -0.456837433062739 0.131879912559254
0.427950020031933 0.207027741585773 -0.431299507188162
-0.603337867869118 -1.89331941842106 -0.880400002424648
1.09132384844773 3.12938810551554 -0.565817458077743
1.43723581730256 0.761147105759535 -1.13885519262818
0.584468032927350 -0.615362539700819 0.961420317241810
-1.88542000844334 -0.613963498390673 1.91005466689480
0.576954346220586 -0.149020145711467 0.444577721128658
-0.831122004184061 -3.43551540068878 1.75664739161070
-1.21884471822987 -0.158286885111214 0.746203387728770
-0.986119789615364 -0.145817117592512 0.414970789781407
-1.61070775677832 1.42235982966176 9.728867642905992E-002
-5.842557838120283E-002 0.295952736315618 0.692266920259350
-0.538088981032267 -0.123428134910239 0.127190806456258
-0.153389581952118 -0.549725508330281 0.311652857901983
-1.62830345243061 0.441423194433522 -1.84811277800212
-1.446450818560515E-002 0.890210144376104 1.600598076206382E-002
1.63137096368120 -0.868797074134934 0.698421565346390
-0.669838026568064 1.44842195777557 0.173215498582609
0.301266549165272 8.537837251166316E-002 0.403421296102267
-1.67799288976581 0.135569547017173 1.23682008609475
-0.282757890519124 0.525068187446698 -0.625970001066568
-1.69939656508927 0.611171887081937 1.41313139805007
1.51534604811209 0.114804928760232 1.06434732683592
-0.266473536455521 -1.11105621848627 -0.739894199006604
9.659675905713978E-002 -7.058593265011748E-002 -1.22392560880802
-0.402260943254999 0.291819235602482 0.590883548782616
-0.314289602191894 1.52978307771784 0.905240092459531
2.06521927775713 0.371632769242274 0.217006997617449
-0.617562185595859 -1.67641795265779 0.663288827220929
2.57923862657213 0.645769948147918 -2.63912067743262
-1.00535671745215 -0.363361254783203 0.715745538484201
-1.32362384516906 -0.645088218133830 0.640809168324693
3.471099364409029E-002 -1.95935842758115 0.798129785790634
-0.447932445714266 -0.856270877939334 -1.63189623211317
0.418918719802138 -4.65659812990005 -2.79493257414231
1.13123590189031 -0.716216545541726 -0.677913624593301
0.461395864488590 0.424088128652188 -0.148786063658231
3.10386856809398 4.082073790897937E-002 -2.18303424321605
-2.18660555941144 -0.770623978011503 -1.29282658226751
-1.98230414636444 1.47500638859089 -1.62033901238996
1.72770297959172 -1.47474151775918 1.84500869592347
-0.214805320410507 3.29643797551978 0.909559529232262
-0.292755351845385 -3.920001112899347E-003 -0.128187317082410
1.23754376715566 -6.621877572495058E-002 -1.05867566041133
0.659979268688167 -0.559672381339734 0.526656048968345
-2.76770365253135 -0.542585233262039 3.06047289338309
0.631709406695595 -1.53551169691445 0.565981500948797
0.507696180192632 0.343637866613373 -0.507195552798195
1.75731014626215 6.561193454960861E-002 0.786984571635248
0.813130584842999 -0.826326559630995 1.38121203184136
0.837541803730952 0.373487978463838 -0.617163783261577
-0.723923914504327 -0.133610066572793 -9.810162338423804E-002
0.803109669668599 0.282588784670956 0.427660626337857
1.59869054392414 -0.145466938139090 0.264604062224884
-0.765777251102874 0.262793582425397 -1.16871345396491
-0.327062335075919 0.147964724820144 4.187767645473441E-002
1.16616379991800 9.397827005651921E-002 7.255537985931816E-002
0.232713637762165 0.347382093603974 -0.801422921848162
2.01599260351217 -1.57640237534659 -0.398275371306893
-1.33453503139968 1.39164175518305 0.574895639471622
-0.228523300618020 -3.003216425413208E-002 0.214436044669284
-0.111772292592323 -0.729908183212349 -1.03074389825306
-6.663952856505957E-002 6.770894241649784E-002 -0.214322712166386
-0.600517004041068 0.408141044437005 7.721477294824755E-002
-0.174020589926021 0.566462616958591 -0.934701211582843
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
6.04794550941358 -1.55158802713068 6.60768971388510
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-16.9316473079278 7.02087001742001 6.50429759301868
**************************************************
Configuration num. 393
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.229042219844697
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.80145043376459 0.289837558311925 1.290815651975445E-002
-2.537829713322533E-012 9.77438619548057 9.910816111344989E-002
-7.939946034011676E-014 2.083399954237015E-013 13.8025466558417
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.17545168794666 1.60555522219913 0.187794774148965
3.47669497908503 1.39060916311798 5.46003490749690
1.69369651429704 4.53637422422572 1.12141506695281
4.08242047864583 3.60968833772839 3.31090656728926
0.571238527441899 1.60702465698093 6.69026293120073
3.51124456221792 1.18792900294818 12.0051379741312
1.80573152077148 3.88634955810280 8.19233041889844
3.37190198523386 3.84349980062140 10.5834376501605
1.46639311202140 7.37690778476104 13.6159133188791
3.96665193257066 6.13685582917161 5.00966271890839
1.02932003083254 9.28526549254063 2.16284076198621
3.50028787088641 8.73523982923520 3.75567811247186
1.32175490840432 6.13141699140457 6.73296392846794
3.45286603847173 6.95234912329645 11.3159970917404
0.879798439173944 8.77242374513797 8.13260538481144
3.54734332121919 9.33525734802469 9.34574986093922
5.98888234293582 1.55205127881497 13.5060900822433
8.17008402920019 1.88467073620509 4.55242028005001
6.03788656404763 4.14188615577170 1.05768523983982
9.20946976458375 4.07875456611274 2.97251867863822
6.15503509123667 2.31786486520965 6.83703711502282
8.75705343538448 1.67408723767709 11.9217437544773
5.99363105327544 4.63253105908315 9.08245501561523
8.11347654445035 4.39981295164119 11.0310007223460
5.61448733469872 6.69590396340584 13.4661002122763
8.74039522142432 6.06121200569675 5.06810275590243
5.73017351294570 9.09426810285581 1.72916958074105
8.18158045782645 8.77179493714324 3.54606611446945
6.39528977720959 6.62841542937397 6.67873662810528
8.42018857017544 6.89021384258457 12.2871040043861
6.39596568075870 8.78051628257988 8.77258111488879
8.59333360211397 9.09842211492746 10.3800148839217
0.997511810714476 1.10310679942642 1.74609108290132
3.59244440534563 2.25296485726471 4.02554589939008
1.62438563435102 3.26477492306105 13.8294260562644
4.17158926561949 4.57876376807076 4.65832836127234
5.40666192348175 3.49514162664280 2.43336434972939
2.90127547953532 4.13058867919367 2.13645143521246
1.99955942855920 1.36718865089584 5.96476505026483
9.34145684467477 2.46841696288783 5.50060972089713
9.75821211713108 0.498748401641507 7.34948024707174
3.49602032303770 2.94534693509274 11.9864727504047
0.506880607125763 2.75644668231165 7.82938951729911
3.07343695629063 5.33568248775819 11.2495824287689
4.85981163478787 3.46712741316148 10.0430551457914
1.99684332495117 3.55681603588842 9.86078719015395
2.19439751467316 0.895933718062272 12.9468524392457
9.54617632691047 1.93492314264207 13.3347649106103
2.01177007117386 5.87368855431692 0.394848390067633
3.65660263346002 7.07704034644858 3.70170503898546
1.71619583203903 8.55274271806503 0.911948681335592
3.84710855538464 9.51510609736740 5.20386934155180
4.36890616290545 9.29417788141062 2.51549363459764
1.93912628088112 9.10078528033739 3.49741027929611
2.79372211488504 6.30764917457990 6.08020459535314
0.408671774241566 5.40820263949260 5.54157867488029
3.05184174350327 3.67247198126162 7.39278315291314
3.42477931035475 7.79738467145264 9.95621744624327
0.718528490506971 7.60170524497058 6.93781217799086
3.34905885332136 0.735622697934297 10.4468968807272
4.97307866241718 9.62392634710998 8.55664666159340
2.34613988456486 9.41652567757978 8.29434024225961
2.39002486306033 7.77299128879590 12.2772376590262
9.66711601032114 7.55674301666522 13.0810935446408
6.36532024461071 0.711565559146386 1.07955467701571
8.23369471648751 2.72968948772294 3.09745984681936
5.76191854349046 3.17415580659824 13.5878495344883
8.44891575173245 5.22267160448286 3.72902045460409
9.069018822273382E-002 4.50507742042650 1.63207293071544
7.55000183710987 4.46074929604770 1.36279159822048
6.78633252337385 2.45319145011396 5.19995164900397
4.62964085178724 1.75425490134995 6.52465608977596
6.97028334228740 0.920677054729346 7.13711170112889
8.88017608250329 2.91960633686418 10.9404850532994
6.29740957953550 3.46356214590240 7.90319121835436
9.06392673031531 5.38838892689346 11.9282326654495
1.23740000622451 5.46013398858844 8.19812527948372
7.71878650724947 4.96677383568850 9.56929146707206
7.25823309976241 1.45652625726927 12.4374156725863
4.95955186622783 0.671306200965666 12.4369937203507
5.12054965703167 5.44524712381240 0.530841560297062
8.34257585902466 7.54927513831595 4.60640426365771
5.39065843892845 8.00174972538263 0.581050355063639
8.29713103854843 0.268937665769975 4.40696074941144
9.40429398560152 8.90497848983842 2.44446040539144
6.78748702118406 8.49025423647030 2.80771357070929
7.78750998088986 5.85249883113937 6.39187311776446
5.47709943162214 6.79454802409227 5.33024170666339
5.60029457719799 5.88710262999775 7.84556885242214
7.84838837047925 7.81074142295310 11.0629533611595
6.78551181710698 8.10107464206953 7.30074256207734
9.25532124186827 10.0208715758717 11.4928014544940
0.124050167549272 8.43447076172840 9.51509506879107
7.43762968134179 9.88854952601555 9.51670122078962
7.20812342778911 6.60924231367312 13.2887870378355
4.87363181110696 6.85123056304862 12.0148712960838
6.28026574126104 7.69610017228137 9.69897214286221
7.83166898991143 1.09480565765654 7.26495204119367
0.603441882160502 3.74337407062760 3.40311093734179
1.72763268685226 3.46500996327069 4.65826525118717
1.58337177790784 3.21372627640038 4.79525964216544
3.89155293916187 1.61973165040039 0.544707599379361
2.76290021075385 3.14084093343673 12.7905162705662
8.28057599718535 4.44226126066775 0.805150248299591
6.81526290491147 4.08283298957463 11.6430755632101
5.47066671497793 5.60405702741396 9.94033378223178
==================================================
Total energy (eV)
--------------------------------------------------
-756.995802777423
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
3.716936718740183E-002 2.45698030806781 0.131852008236184
2.58591561229246 -1.47246006109233 -1.69760806810450
-1.14754371612512 -2.68883359427610 1.65064798041165
-2.59318669184444 0.863006890132214 0.365219160441164
-1.12135746761742 0.461805090249849 -0.784578467000971
-0.814787354004285 -6.781374874792886E-002 -1.18766956376860
-4.99015120243659 -1.56808809827164 3.55721274869810
1.01532115047834 2.32274049757411 0.251911054934149
-0.551394718355001 -1.26363328242588 -1.65617909327704
1.53550942107015 0.930103530088791 -0.461438031512035
0.300614797549235 -0.624878300398810 2.04878052240492
7.106830209057674E-002 5.937958584453722E-002 1.61242701883031
-0.265185605691765 0.268336389357672 -1.66153430978151
-1.61866892551317 -1.52213856820457 0.644645064766256
-2.30204382635809 0.101532467325844 -2.49476772646425
1.53076828343634 0.417547408489238 0.836698788091790
1.17944862054398 -1.21998946885811 -2.23607408084814
-0.716353757732853 1.24876136584156 -0.639685987126464
-2.83245389667436 0.810036113516153 0.342152294267935
-3.75350793224082 -0.947423354115371 -1.83133707557560
-0.842812077676829 -1.88329876935606 -3.24191729630175
-0.537268793391567 -7.038221887348894E-002 1.85264618786991
1.12339124247777 -0.844195742510885 -2.69875115309119
0.226230040941207 -1.52620043552195 -0.262976662353675
-0.292732071194732 1.17865219696416 -5.474391526904505E-002
-1.66758094935143 0.301535844776078 0.192699695093411
0.502329196268402 -1.44446068895072 0.180346316411479
0.888568380097572 -1.31508457710969 0.660336676849020
0.589589383091429 1.17736035216691 5.362795906382934E-002
1.60334897770015 -0.651196165859452 0.500064792650844
-0.658548180449614 1.43032281648998 -2.24397773761676
7.724908174135978E-002 0.113098290303726 -0.844931217295686
0.502744876295194 0.783107868633457 -1.46150981308492
0.238953803655208 -1.28398042857430 0.284720289402751
1.23592809478671 -1.17224002555898 -0.212603813714738
6.276765524920098E-002 -0.191002579274894 -1.63829045848691
0.931712643749222 0.413035127608861 -0.832029450668627
0.579074071475719 -0.254938154728404 1.54737904716287
-1.61718619915432 -7.329453200621225E-002 0.887868261348718
1.14265219187100 -0.976981438112726 1.08596378048567
0.895178036045293 0.616641503914664 -0.183006313777655
-1.72423176323460 -1.86568740499151 2.34145452380119
1.85519070182243 1.42437272555995 0.332596055090729
0.248784790586496 0.774785129820413 -0.787365757546547
0.576571435566627 1.45876287446283 -1.39553885530507
-0.546331768227030 -0.620476123036314 -1.59593891721007
1.07973849296142 -0.446800851984638 -0.513728545701796
-0.657083478485463 -0.242602872054026 -0.289423213606999
-0.316411066732120 3.64533096054845 -1.50218460058375
-0.637901881192598 0.900233768650803 9.443869077187714E-002
-6.773669720686930E-002 -1.16602788894204 -1.22080995457641
-0.358977664844563 0.379730136335790 -1.41588231585007
-0.829505281121526 0.935975304518158 0.190421687109681
-0.547339430711396 -6.943660092726099E-003 -0.507604328089339
0.241712423801447 4.887703785372488E-002 0.680535951991004
1.78193870017894 0.379883891195794 1.07252650710392
3.36050485775281 -8.728309655830653E-002 -2.36968444757641
0.498222962201726 0.617035570907220 -0.591905888108010
0.266761970560622 1.90750381868080 1.69616287280426
-0.359149284105435 -0.799464843149514 -8.197399411827319E-002
-1.22909220230859 -0.942749763473625 1.48545577901894
-0.141509536655676 -5.899332047294255E-002 -9.474674860121483E-002
-0.490377372041661 -0.777257166577093 1.17479322560922
1.89703048081540 0.738457151751837 1.13923878718143
-0.521236621577561 0.887745359523284 -1.14534203670053
1.20501800693886 -0.947565848939074 0.416831456404063
1.151997721503526E-002 -1.57713919736692 0.421952165245287
-1.55185063636597 1.23071473939082 1.36036254296617
1.29842540877491 0.494669609067960 -2.08675119901660
-1.70494905585626 0.124050365860995 1.73703604918097
-1.10733060944306 0.582779623876114 1.54628903615296
0.359408497191945 0.929407081400706 0.292610364087801
-5.34712414031780 -0.341032954294680 -0.400682669223354
0.243121467029957 0.895604672429879 -0.575633397511137
0.199711822472451 0.367799542437394 0.499184439863084
-0.724860812005547 0.694148093516721 -0.695471245319829
0.302733977964332 -1.31566563510569 -9.077020980957316E-002
-1.93308470172602 -0.521423612774688 -0.687517783879982
-1.27562438678605 -1.786835626557558E-002 0.897397217258965
0.387143706582958 0.698055859026071 1.78582097819947
0.576974737795749 -1.27391233455439 0.826716503103069
0.713749701882960 1.04862173494913 -0.580552797941857
-0.154363947435878 0.918596056850129 -9.481760513107684E-002
-0.443930010843646 1.62301141047280 2.346569520334357E-003
-1.01021486420225 -0.266092130483185 -6.791921634209091E-003
-7.432702877027549E-002 0.285219167210709 -0.591545726019233
0.228398753406485 -0.638350351765890 -0.786281602264254
-0.730706443107658 -0.743464589587173 1.08944716280041
-0.726931890178899 -2.20977216334386 1.60518161564279
1.27855504834939 -0.438940367841750 0.674009930393586
5.388409751699169E-002 0.359127240831623 0.835276729354625
0.614196663254611 0.775986764321860 0.376751770295597
0.266055343669409 -1.05058110938646 -0.334386558569756
0.417479876126320 -1.62460522404636 0.247599062095672
0.146877470491190 -0.194825625610614 -0.150452571322330
1.94174776787764 0.559891002061925 1.33324851642623
-0.508049906155649 -0.441636131147146 0.295034280687045
5.92215377514643 0.388866854522813 1.17890309481243
4.54831651492609 -1.48204098411753 2.80380546722430
47.2456585693828 82.2588139273009 -44.4481415237448
-47.0098459578861 -81.8888179740574 44.9123738464021
0.395773350266583 4.817438897306508E-002 4.673307598300132E-004
0.297376430916537 0.530601019483199 -0.534219341586869
2.45135903502804 0.350806953903522 -2.33942257514639
-2.738943666187971E-002 0.215658324884423 0.490850925297916
-0.703886382991367 1.62716990285428 1.68837364288778
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
26.7018410065228 16.4879013752114 -5.60799099772076
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.360689804719461 -14.4213166206137 -8.40258656962009
**************************************************
Configuration num. 394
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.229042219844697
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.80559934536743 0.291830043806441 2.639739817449101E-004
-2.541813948628463E-012 9.78999678752617 8.709903543068252E-002
-7.953904384081375E-014 2.084578039985208E-013 13.8153261764039
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.15360469567655 1.72739035452607 0.195223645639487
3.51175901000012 1.32810574989024 5.48861213269468
1.66397861570053 4.55248766048433 1.08601785950108
4.01036710556696 3.58697869415478 3.38378526510538
0.592828506106082 1.69413171838603 6.65074984151274
3.43969179719527 1.18433005048114 11.9752815210635
1.77281586849697 3.83968215394545 8.20614967227062
3.44178247043120 3.89894605491788 10.5589915688885
1.42222591760498 7.40680313460085 13.6008892178183
3.98975106440514 6.15713042406228 5.03586730430319
1.00266130848986 9.28486740785816 2.18951933848266
3.46201509358469 8.74246931772291 3.85161154034864
1.35553926063708 6.22802143436561 6.76809336654855
3.36515333410498 6.99061966689694 11.3248693477588
0.802884374558137 8.85340565172856 8.17563595243434
3.48062716065955 9.35176443153852 9.38801154160211
6.03146534731317 1.61168484242292 13.4098368421336
8.17989710192193 1.94679996571013 4.48795838454364
6.03608415346180 4.14917338053188 1.05871110678370
9.24952431259610 4.02512549534420 2.96679558599163
6.15574040871945 2.24345301001673 6.68742993364854
8.72589622829870 1.64000603394797 11.9160211865277
5.91407031951379 4.64211755979020 8.99286595001379
8.08751854466811 4.35130540294198 11.0285818468231
5.65391167794073 6.71307639179033 13.4836280439816
8.69790974298089 6.04042913380307 5.04730429243108
5.84183381865948 9.15032627827825 1.74727366145868
8.28128236816010 8.82196650638975 3.53560153072006
6.39290668932816 6.71063766260523 6.72173400496198
8.44365980410372 6.89122366422268 12.3388016277300
6.37038353158235 8.81184735058282 8.74212458544172
8.55650717146866 9.10877354963474 10.3858942843175
0.934098149742006 1.13042327507988 1.61334841886842
3.58207583932907 2.23947503994996 4.07203595774186
1.63054382816925 3.25168933837670 13.8134160428049
4.16905159724161 4.61355892410035 4.59722825531429
5.41358632273123 3.38276680639687 2.36824465310331
2.86570517453351 4.12007404208422 2.09437040604443
1.91982936284297 1.27537895520664 5.95682310653556
9.37572973169947 2.43181767507536 5.51172264000738
5.795819500022288E-002 0.282332321552196 7.37252852682199
3.36789122460385 2.94642087926374 12.0377446350547
0.618209885248244 2.76387972880579 7.80000923976086
3.15340658631424 5.37402880730069 11.2247773119142
4.95635218748848 3.57037134536222 10.1098496867147
2.00675963492529 3.53053596271013 9.82800288691980
2.17579955223786 0.925737799702297 12.9134909451120
9.51694597432074 1.86836294033687 13.2484629979685
1.98321671045895 6.05267264745853 0.375258867170898
3.50815758814907 7.12388314048983 3.72199625471897
1.69836418447044 8.57686217466925 0.905839178994070
3.78702488184543 9.62636395763314 5.12510222713551
4.41736265760151 9.33434867322782 2.66676624856148
1.90892423231718 9.07397259954629 3.51971858078637
2.81613578304497 6.32183403300360 6.13715595927201
0.424785404421244 5.49983868134504 5.57783842305792
3.11387079143473 3.76969779048747 7.39915648665123
3.43380101761313 7.83040598805485 9.95048191095336
0.742729836940492 7.67928107791789 7.09170130226833
3.26488498654974 0.816308960727308 10.3765120012874
4.91018418978220 9.52146567266834 8.61310856642421
2.37688982904711 9.42479191137960 8.25301527494989
2.30547282067638 7.85114894573777 12.2859593934664
9.73062258115156 7.45100736010211 13.1142259799941
6.37649647488198 0.709325317078286 0.950662898082798
8.28493541900734 2.72697182851380 2.95941703025570
5.82485180826255 3.14481795131068 13.6030228444446
8.36679300353461 5.21614208015681 3.70744267785171
0.153296835502577 4.44709227837785 1.68135632466227
7.64082712417708 4.46439660740156 1.40278632695109
6.80699039158377 2.51084112235025 5.17363709854659
4.64908112541488 1.76721177398711 6.57403781804534
6.99916453521072 0.907978937925809 7.10978976928776
8.77547507090201 2.90518234126996 10.8789079835048
6.29902468753537 3.37872055896237 7.89702464949611
9.00249878935597 5.43028095895714 11.8587766615349
1.14612658400364 5.40790364538897 8.19317137757143
7.63602924256981 4.92735960757519 9.64152665680993
7.26602754058145 1.40490689555409 12.5132348686238
4.96467877948566 0.731729390531000 12.4680504437008
5.10778555103677 5.32690792934320 0.415080266626191
8.39066815704671 7.64904351306113 4.58212701899341
5.34862098277564 8.09301614669140 0.523370830318358
8.41869718719289 0.362374434326379 4.37391832599948
9.33405516735130 8.91508492701217 2.31162207325148
6.82119428440540 8.54558248094956 2.87412776583781
7.67676884741864 5.82070505211910 6.24158790076157
5.51105771003544 6.68309579754910 5.32755267767276
5.57645066449333 5.82919749674564 7.77754187369557
7.92409308396772 7.79422777011144 11.0518802706472
6.93588057764633 8.03421997443332 7.44785217581342
9.29881884437059 0.287211714577704 11.3346878696104
0.129164613429764 8.35158120581803 9.54078559279205
7.47317062477227 9.85090023852273 9.46750811529465
7.23657309537176 6.69870737341996 13.3778883067339
4.89612059841103 6.88701181082672 12.0934183157888
6.20928714469834 7.70965576671817 9.58201381098240
7.77152302628110 1.06705490903429 7.73263779274281
0.451787138403161 3.32628636467439 3.78212743336111
4.14167040706900 6.47906810760113 11.2118114865087
3.80425932056083 7.48246626521628 11.0879397796891
4.35339421749531 1.69407210972989 13.8282907285947
2.59323007834294 3.24973072356469 12.7959686341127
8.31920989969638 4.55215456309632 0.744779764116139
6.97717103196442 4.00789991627002 11.8184885011415
5.71616380608936 5.52666146064448 10.0584430114885
==================================================
Total energy (eV)
--------------------------------------------------
-731.149308726908
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.06383856189684 -1.86825602848474 -4.13557920868218
-1.15274046503006 1.97981680572910 0.367622751900997
1.26987908249881 0.683345594815281 0.894860965995437
0.442027886675864 0.835924439301725 -3.72768643532018
-1.84299270184318 -1.83991734414168 0.474358457066385
0.846840477120738 1.03659450168161 -0.441363576047583
-1.692618512720256E-002 0.755616904312027 0.356656104833143
-0.622815168211065 -1.66438097829865 -0.235860365938433
7.630093726992793E-002 1.79950369558721 0.239670687940919
-4.038280375276641E-002 0.969943196277043 -0.940693916826478
0.696917274129649 0.505566423717619 -9.607718267431542E-002
0.604021921461285 0.167592993538000 -2.58652333430124
-1.89256068448710 -1.23801548869013 6.993739469786495E-002
-93.6782056776188 -46.3198854126625 39.5480459684151
0.433048121141259 0.617817170335017 -1.31170414692635
1.47222530256030 2.51472278646144 -1.38774861983271
-1.12682194850283 -3.12686901148159 1.60070030254842
0.264441259126311 1.51420156211833 -7.219232792448227E-002
5.437391345973764E-004 -0.793921337590038 0.894303779178874
-2.62748774019023 1.64267475100931 0.251606394484074
1.41308384297105 1.41089348942532 1.44274269803974
-0.867800326832339 1.70608021447063 -0.344699293278399
2.24171229384305 -1.12019411929072 -2.25705846554926
0.142813128065893 -2.618056473195304E-002 -0.209413617972226
-0.401431207552355 0.596254085776016 4.23067620635828
0.388613651947022 2.13110469195066 -0.536325006679157
-3.27764902636853 -1.01141315877344 0.497982435334514
-0.986523985373179 -0.111658582277216 0.928847648297502
0.513045085824066 -2.18229892790013 -0.531239652207270
0.784195401492510 -0.543714698896062 -1.08641403042353
-0.368610705432160 1.37168546075509 -0.753423273849565
2.70722033281688 -0.707699236819449 -1.12661205175004
0.536628134350408 -1.53084426243819 2.48537630981543
-0.369160608866390 -1.46013475262971 0.749484499131446
1.02104166726960 2.18858803001516 -0.189492299816685
-0.154568663198997 0.416464935933663 -0.638595816479165
-1.67533749767921 1.16247002999560 1.26259099703382
0.643257710564238 -0.214427672388406 1.64301591762002
3.83969997085154 0.206173431022944 -1.29056216546759
-1.12232574123338 0.275548826219457 -0.890046528504795
-0.912502576004425 1.33762041678353 -1.729407607678584E-002
-0.760322838491512 0.166105557841085 -0.319913117247444
-9.458885212569745E-002 1.15741002704070 0.984571626880405
-1.44825925947229 0.791354441845616 1.570036456109802E-002
-1.07441282991634 0.234015444931181 -0.900507576193925
1.53985320196799 0.164601795610066 1.03282583640850
-0.533786512897233 -0.206477933013006 1.16972277332398
2.18535479496470 1.17707931618645 2.41432248609271
0.286342625693760 -3.92431804161147 1.33398014401784
0.615364180143952 -1.11657614235622 1.79006805525172
-0.392696216073163 -0.840907921889519 -0.885964691582674
0.961156322611784 -1.67346596873365 1.05287789625259
1.20655426586971 0.316425313580543 -1.39998491006062
-1.75310825035036 0.727022389097119 -0.956106520508273
1.39869484565300 0.403172172638482 -3.451246743806569E-002
0.124759563948862 0.604359817279938 0.126839249439182
0.255285393634680 0.107962673825046 -0.241833393716517
-3.05168779987867 1.08776307080512 -4.27460530599231
0.374498904738131 -0.307782432174000 -0.532743651926444
0.136089806937528 -1.20958143933911 1.09940300190103
-0.700622599435492 0.167238962054238 0.676971816857932
-1.32709645289779 -0.572551224888026 0.345550499197427
0.883644259123882 -1.33553510297306 -0.840898246498324
-0.471922505642102 1.11419316606156 0.400855671732628
-0.242416366352237 0.267917806966397 0.137672956835613
-9.996356031946758E-002 -2.48501793477221 1.80272512171199
0.379313016779887 1.58089494663655 0.367460128283934
0.664721304531590 -0.398928149975231 0.232837705257237
1.37131145963915 0.538167695790763 -1.23833035482432
-2.78934738015622 -8.225355816042267E-002 -0.211909292376600
-0.683631450016040 0.229235787177695 -3.297183670710994E-002
-2.15407426424873 -0.574238186818482 -1.28943066654342
1.10077703915230 -7.544692867744011E-002 1.14493014790200
1.31242005048672 -1.74482944072961 0.262836455420417
-0.124939564614828 -0.343070661442348 -0.673765670617675
0.101405631576449 0.154261039278699 2.687186376507006E-002
0.677059689011385 -0.439609763379315 -0.807339127400431
-1.43766384375730 -0.101582785136910 -2.33158224120239
1.63340763639604 -0.486019285687642 -2.24565971111944
-1.89117412217478 -0.528115228973302 -1.65398111657021
0.681446560972754 2.01636055608814 0.116686006076995
1.37440382394755 -2.01621114834430 0.940851692229751
0.418415679395229 -0.204841059599320 0.578509817400456
-0.589573582256639 -4.067531252214078E-003 -0.830759617167978
0.654918510962246 0.302885851296137 -0.186686554110556
0.321391307103059 0.395081674484158 -0.853215359679480
-1.990689315771025E-002 -0.220343724813542 0.815154350152940
-0.942064157093538 1.12194259942017 0.823173940064190
-0.602503210474230 -0.956063974837865 1.39277499455222
0.426508724355970 -0.778060804853056 1.74328524381396
0.167434675880493 0.809835964455175 -1.21432942507949
0.140800168404753 -0.379139955823001 -0.220432055531605
-0.786631162290096 -2.017198681530821E-002 0.460357525805482
-0.479373483639752 -0.516082156876749 9.641663283183895E-002
1.00047050163936 -0.276514810376377 -0.292350039473912
2.41219461312679 0.427637445981380 3.15812903185141
-0.429987032692863 -0.974380875717676 1.37645436069485
-0.821712581896866 -0.246782837539397 -0.925745507909805
2.44645465107161 -0.400892561573174 1.25597238804714
31.8982107935207 -19.6405384712571 -6.67062039398097
62.2493646370564 64.5211284392400 -31.8484693986543
-0.651102834286806 0.271440613779813 1.21332034388462
0.822729833535017 -0.546921330168123 -0.775698372664149
0.508673184808775 0.396636057991164 -1.25032612205197
-1.30541234851514 0.157881277964757 1.09686304429168
-1.22387113600683 2.11064626172119 1.34288442540751
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
76.4780110719238 74.1944233332396 22.0215636389312
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
5.88565453175651 -18.4750877254622 -13.5403105987646
**************************************************
Configuration num. 395
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.249613086691951
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.80708850223334 0.293390330245712 -2.153203105719489E-003
-2.533064072975897E-012 9.79487085401395 8.374729651416113E-002
-7.968936143954288E-014 2.085185374431841E-013 13.8171965314153
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.15899247555543 1.74629897571667 0.178518279329686
3.51596021146254 1.32376791973198 5.50101480906943
1.66766057652942 4.56036771505607 1.08015401891092
4.00047563695707 3.59268029981642 3.37358729585891
0.577730959653272 1.70588839066490 6.64361668147993
3.43865500726894 1.17787043118279 11.9814298685528
1.76586442050651 3.83567914346905 8.19196105881062
3.45592061936705 3.90799336537131 10.5478483424075
1.41788045210915 7.42098691767058 13.5939683496349
4.00013779394516 6.16960493905164 5.04007432040969
0.994867538340620 9.27985554747042 2.18711570477168
3.46502934819022 8.75141780881797 3.87127448261655
1.34973334876441 6.24118543355306 6.77611624848198
3.23825393138416 6.94671043855856 11.3721585624083
0.791353261085579 8.85673045106799 8.17466596977921
3.47978044137184 9.35711189997222 9.38367309626607
6.03896824769476 1.60972613484690 13.4007601605867
8.18494237754031 1.97198633426913 4.46891118993485
6.03793642472848 4.14559248291136 1.05122828635101
9.25559509889658 4.03080472466706 2.96695754208451
6.15438631369166 2.24433091043053 6.66539618587265
8.71689312688992 1.64433217074427 11.9138194720330
5.90777307977645 4.64943730482618 8.98267853778841
8.08458013009433 4.33742693260176 11.0397720053419
5.65771406905773 6.72411155125097 13.4926186659035
8.69716111084998 6.04863578902951 5.04741971394210
5.84329446700305 9.16553276117476 1.73999771327382
8.28289698313679 8.82099832171112 3.52882980907695
6.40121234177969 6.71694427227542 6.72535799262377
8.44533103434807 6.89069679701062 12.3479993543700
6.37758909633556 8.82450896291462 8.73234117745709
8.56415473670073 9.10665991428268 10.3866802205485
0.921053161677658 1.14028057843995 1.61880600395669
3.56956545063788 2.23594854887320 4.07439650128014
1.64613178156040 3.25797033422065 13.8047761246784
4.17896619471277 4.63576875338996 4.59049611235133
5.40176588560959 3.37291073354089 2.38091498200717
2.87402115986957 4.11803222260235 2.09907172209448
1.93286918876519 1.26642275571351 5.94422605755512
9.38148157004049 2.43444684588983 5.51055968976813
5.999037992152496E-002 0.300709992227673 7.36465708627723
3.35696637076407 2.94335653906345 12.0401951375807
0.621725785017069 2.78061511014649 7.80016532512656
3.15052156718097 5.38232332548985 11.2158945578899
4.95729824888048 3.57340727865487 10.0951897773240
2.02569831560767 3.53132785718008 9.82117050229154
2.17424257557021 0.937889351621530 12.9141077052110
9.51550676783934 1.86717126243354 13.2613079382304
1.98712865001735 6.06055415465216 0.373397015876501
3.49051759436951 7.13092807617469 3.73432084083381
1.68820197159450 8.57136053248800 0.913677607505686
3.80802772730848 9.62580618566965 5.10631524687316
4.43535684463187 9.34699237088890 2.68082579334245
1.90862377470690 9.07757543529016 3.52453757324857
2.82571981258539 6.32577499042321 6.15438075557386
0.425454960506365 5.51950101439688 5.58368214923263
3.12340729061890 3.78355975515730 7.39794903587702
3.42599804390649 7.82751517224673 9.96326080825598
0.738770852198951 7.69424803913011 7.11039387131741
3.24681112055482 0.822534183664672 10.3574505926326
4.88578966333233 9.51513733821672 8.63076298878590
2.39312358768815 9.43017049783498 8.25396802833183
2.28603991644520 7.85983770522693 12.2847813550616
9.73388629111129 7.45111498131050 13.1216899114076
6.37274618004532 0.700765589062226 0.946068775189965
8.28237798363984 2.71377670982210 2.95788814505303
5.84359061029510 3.15887584985102 13.5935968692642
8.36073798477563 5.21338108515806 3.70053377595087
0.173910449618876 4.45453922888621 1.68117597905566
7.64431301040339 4.48181921882245 1.40206461459967
6.80881565242291 2.51705253419445 5.17437972258410
4.63875200622158 1.76674703823142 6.57954908780614
7.00994411082585 0.911366482724559 7.12744230761894
8.76322588479594 2.89786590949914 10.8848279399614
6.29698070089028 3.35685583515783 7.89415248486709
8.99582050267239 5.43701851333036 11.8392338475975
1.13816522104830 5.39446308025987 8.18794939495787
7.62161923249574 4.92176749177580 9.63453550725532
7.29647446807574 1.40142899396984 12.5091954361904
4.93789759583537 0.730324485393736 12.4604720475737
5.11723309017065 5.31664685946809 0.395235408797580
8.40450556045965 7.66717451716840 4.58219596254808
5.34444205792321 8.11059937082924 0.522613564389799
8.43565998009527 0.377570860188731 4.35564467458752
9.30914045465459 8.92853703848090 2.29110622385691
6.84587250668534 8.55543877802677 2.87742727940096
7.67141363146917 5.82157321775059 6.22461443659042
5.51259816499746 6.67837778532384 5.33446671686178
5.57170324203886 5.81824794463546 7.79503888609999
7.93822689798971 7.77569114019940 11.0589770632847
6.94322296746337 8.05368274940033 7.46101783914421
9.30613462707607 0.285402773758874 11.3350604989051
0.123638478464451 8.34347834938107 9.55326878739979
7.47209306622293 9.85708201582258 9.45666497201635
7.24346676738477 6.72084249461925 13.3755417018735
4.90807691021442 6.89521208536529 12.1154681546852
6.20632278323263 7.69318705548097 9.64691606755333
7.70876738782653 1.01748448849243 7.69447432769188
0.381401494681725 3.34984335145261 3.77657103268318
5.12175010643358 6.79835751626053 10.4652206782838
5.58668806776033 8.39179054506979 10.4708517844230
4.37897642649439 1.73913454451386 2.267828114984903E-002
2.51614200129632 3.29974030587922 12.8217537766324
8.29901976315537 4.61888251596979 0.736764234007227
6.94201316354752 4.01696267546227 11.9360561665331
5.67893802646760 5.60753906927261 10.0322086787969
==================================================
Total energy (eV)
--------------------------------------------------
-765.715766746700
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.17173972557079 -3.15522226439094 -2.95432288535627
-1.39069623900081 1.91304584701548 -0.282985014147173
1.90697012154981 0.778902870012139 1.10290488642290
0.450037644637903 0.525049405395992 -3.02989206173402
-9.004404892104002E-002 -1.97333509883776 0.699684216879499
0.681806724992410 1.64081706033532 -1.02958827572723
1.69511403186467 1.09943229513930 0.499930657746152
-2.24308553995608 -1.21084897840187 1.02065527489059
0.131164966843867 1.46831405940580 1.12679528795790
-1.08753803398092 0.703029742001762 -0.965126928690380
0.554125708598634 1.03014561945249 0.212645170624638
0.398470747434866 -0.275172747344275 -4.06414539325564
-1.24322686221354 -1.56194004804302 0.285595841329670
2.94290997830044 1.28798379305844 -9.468355564142893E-002
1.16788577169164 1.69268950914003 -0.822240527590666
0.331243400909708 1.11222595679841 0.712515613133776
-2.32166897382199 -2.85913646282341 1.73520281166321
0.318840692848822 0.543607391165926 0.183510582744142
-0.186561588071135 -1.07203995114671 1.22496865562295
-4.44437085354953 1.98546277204664 -1.57367466500113
1.09469124353034 1.02170990695535 1.85157551852394
0.624755028193758 1.25910886504622 0.143793940160658
2.59528870412214 -3.29305749061737 -3.08903285672707
-1.29204011996355 6.131078459929256E-002 0.640033441136679
-1.16157694054247 0.917724604450607 3.27158937600653
0.881743151535215 2.13525334471490 -1.36122618230890
-3.12259939691952 -1.48460382693552 1.09452870396755
-0.624602875514078 0.779726201747966 0.956368359618494
0.130763255117041 -2.71775461455940 -0.820905935790321
1.10378255058864 -0.721230126674232 -0.815025058046384
-1.13502108085311 3.30661388128767 -0.844713145673962
2.71649331327090 -0.622794631909945 -0.789839560445886
0.743397366612154 -1.35995748999265 1.67271154276195
-0.159567868907887 -0.995145814674488 0.701245911201719
0.992505577207855 2.81334335270715 -0.274089256291396
-0.173844113254181 -6.772975804974810E-002 -0.951228839778626
-1.19049185338118 1.45646317943594 0.653620090955625
0.175174914368374 -2.466289631115766E-002 1.26687574282214
2.44225963976532 0.433667071414073 -0.614202244381297
-1.65793516191201 0.580481028060815 -1.44437458199537
-0.894280066620108 0.619784061594733 0.419618637902720
-0.798174908799870 0.544415146375199 -0.756811559009409
-0.807988534438647 0.295753278114262 0.421674086296493
-0.704193444050220 -0.203178984394637 -0.394737847614425
0.457388238411082 1.49535518244825 -1.43240800590846
1.30865015471865 0.123549031661814 0.682849831267306
-0.949517163224185 -0.451012847761874 1.29719213532419
1.85751586286446 1.26624600112071 1.69739758141741
0.204768200405389 -3.65818713035875 1.12448004063194
0.815002347899579 -1.08224284556001 1.84411632889457
-0.253487782738211 -0.901847910857405 -1.15786439667167
1.13913944207373 -0.683026641199479 2.33594451155815
0.972442880146891 9.050290070327853E-002 -1.18801254508466
-1.85869968266746 0.711102381949234 -1.13766837049931
1.24084367293905 0.565093427236107 -7.568933847977027E-002
-0.184073653013947 0.567860168878347 -6.120563843978222E-002
-0.218358038869992 3.709721763662381E-002 3.479919595936155E-002
-0.207947630725097 -1.72504430306438 1.85391126184945
0.265146249599910 -0.919383746661925 -1.04029681437525
0.156681875445159 -0.891251093549558 1.57219636540427
1.67109077102625 -0.347961121579423 -0.212527143294672
-2.44423817581165 -0.741534387932549 -0.241069610197331
0.139177124286356 -0.571375741902345 -0.128116455296264
-0.830595244065108 0.984105229225079 0.154685358902868
0.197429530215678 0.667136233044086 -0.206967272535526
0.221370340740731 -1.61265526206650 1.41115881528139
0.991020906185013 1.14764277785804 0.250968376574945
0.684164159240412 -2.821687644027628E-002 0.687202573292317
0.865372357054073 0.322617940954624 -0.864423698503370
-2.85840576803123 -0.258873151796195 0.169442535986795
-0.511615510812413 0.202992560568068 -0.183402487422676
-1.28402834684229 -0.560406537126139 -1.04306875357880
-3.36792802744075 -0.690150769081215 -2.36320307286299
1.31475935142546 -1.37256913838659 -0.183775407127711
-0.114858548529086 0.221109318470359 -0.418082919153621
0.225423804400924 0.130773651299458 9.639194186644126E-003
0.289442046121013 0.160865892337798 -0.893376859596396
-2.44138880002005 -3.979757664470544E-002 -1.79354633810344
-0.246362474907188 -0.671185355296446 -1.50539138782067
-0.480807787644217 -1.11504101883838 -1.90919154857684
0.676548660466860 2.37992143360282 0.262779571432771
1.38000740736640 -2.59919156924444 1.41052863144876
0.572854958025177 -0.421382404163545 0.759098042303600
-0.690149330674115 0.119030385096249 -0.713004539027170
1.25818682963190 0.291172630066649 -0.302161200471101
-0.825034672398568 0.387522872267501 -1.46423062440506
-0.429069340835272 -8.758340258738617E-002 1.42815226700282
-0.324749248699125 1.43672657575939 1.30407002868710
-0.142238662672569 -0.186099681351396 1.17512483855219
0.218517071844132 -5.160775012327447E-002 0.898733672112199
0.123635710037048 -2.916509149519077E-002 -1.24728426509298
-9.007914164644971E-002 -0.228844735539735 -0.271133242879047
-0.710951225830732 8.270673535942202E-002 1.069061809557928E-003
-0.469882299532312 -1.15275130821959 0.440085910225173
0.748851058663373 -0.371292226657585 -6.015776992862479E-002
-2.93415672425992 0.816493067344890 -2.97402260690022
-0.219892489249644 -0.568811520421708 1.10840492396940
3.37140724213304 0.634543534709129 2.33369438890429
4.10763496145931 -1.05333622433187 2.63938416590482
1.49671210401109 -1.77444354589607 -2.870909027868062E-002
0.182441139554685 -0.500891904391466 0.140006996344979
-0.612639170527998 0.260051837888612 1.30655383369264
1.23696093468172 -0.962477908611721 -0.951801046993385
0.683377064251239 0.454690847858470 -1.43476472963745
3.751219726684362E-002 0.519630198689326 -0.170919845371591
-1.60315155304946 3.79181421691455 2.42964749822363
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
8.72585562478878 8.16059298094839 -6.04387380880381
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.60578572493816 8.52676892660856 0.491521617082359
**************************************************
Configuration num. 396
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.270015287763200
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.80908728515191 0.295374397642755 -4.854585634512415E-003
-2.532895988051895E-012 9.79946368897765 7.992000856874906E-002
-7.972941937124486E-014 2.085455797341484E-013 13.8190467077817
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.16320155175770 1.76105605837980 0.162927602197642
3.51498152309143 1.31949793315474 5.51757855354125
1.67568341881197 4.56770314311584 1.07701629056713
3.98975313811988 3.59725741169854 3.35731483162018
0.559255818844310 1.71020163048162 6.64127331046864
3.43654577035761 1.17228550632619 11.9835012147101
1.75732190450897 3.82936075088833 8.18141668461582
3.46203461600028 3.91589869565601 10.5335740839146
1.41293013476250 7.43681677296812 13.5917452344006
4.00979627385944 6.18412482879520 5.04279304930488
0.990210135369418 9.27868626695275 2.18768198337235
3.47612616681890 8.75928259570725 3.87859507179657
1.33922356257281 6.24879897878264 6.78322376320247
3.12620745191109 6.91175402013207 11.4122811329940
0.788100408316809 8.86244873780472 8.17053475471057
3.48069600145724 9.35894280557859 9.37579426558259
6.03827704686853 1.60364078868236 13.3997258692957
8.19135177642430 1.99995717919572 4.45912706040769
6.03751434210447 4.14348759385303 1.04084109691434
9.25972812851081 4.03649655581619 2.96941066963202
6.15687649206150 2.24990100728381 6.64313068312172
8.70965838312969 1.65356057567711 11.9172776529207
5.90877390667378 4.65425599233466 8.96625231799958
8.07695605830198 4.32608330902691 11.0498493274815
5.65953663575142 6.73611426866321 13.5029205586843
8.70052829009278 6.05507692178808 5.04646164773300
5.84090733471003 9.17890822023395 1.73368986888890
8.28180053672185 8.82176143223529 3.51977416554726
6.41048386195744 6.72337840139362 6.72388465621471
8.45262524033372 6.88409399512116 12.3536889493198
6.38099433418160 8.84039800944071 8.72236549186573
8.57774360442317 9.11139411583520 10.3877339250286
0.914793492658190 1.13557849346881 1.62550764097213
3.55498126558674 2.22536797888121 4.08349473023072
1.65946324628538 3.27095459333812 13.7884693758095
4.19050963682438 4.65873782098182 4.58114218143639
5.39156659060986 3.36939275479786 2.40051905425131
2.88374420589831 4.11752480179266 2.10741283077147
1.95556172412481 1.26051348747914 5.93409639280370
9.37772898068472 2.43200912675719 5.50196087383045
6.324994403796630E-002 0.318105681900668 7.35226988781401
3.34162101363748 2.94141995844483 12.0353334206688
0.625689905326886 2.79492340644897 7.79526625582243
3.15343574168807 5.38082495620544 11.2022769948633
4.95503518970641 3.57783496803987 10.0847537146511
2.04853573228520 3.53320238994131 9.81998741621700
2.17788440057407 0.947308531128698 12.9162010048780
9.51207962445737 1.86550493513083 13.2851824674679
1.99174190803150 6.06204717792794 0.369847821372608
3.47872192225374 7.13857337919757 3.74835746473663
1.67630569154315 8.56142927779893 0.917402369107465
3.82679343498281 9.61869460451680 5.08723660466517
4.45425061942239 9.36880810644577 2.69087598576424
1.89778618571851 9.07886150519276 3.52841221432854
2.82975816089009 6.32604343172908 6.17169426973752
0.423346546429775 5.53385130059325 5.59127379571142
3.12743558155790 3.79138643104773 7.40447890423285
3.40816940450827 7.82536101467715 9.98362445293542
0.734200542695712 7.70736877878013 7.12342239747259
3.23504655406261 0.822456303842292 10.3468543608890
4.87080615432575 9.50731148580017 8.64064613699051
2.39998717738937 9.43263677184486 8.25224758867586
2.27032122850045 7.85329802111371 12.2737207856318
9.73585651908692 7.45859310175885 13.1236060997592
6.36848867825458 0.699041572446073 0.946885084362027
8.27550265445904 2.69751855166654 2.96755454033916
5.85506348228206 3.18091824133399 13.5758071029473
8.35810429093743 5.20972628145751 3.68924166029077
0.196642555905724 4.46741134689134 1.67636077209079
7.64236549239803 4.50675655463010 1.39010587742197
6.81276626944241 2.52344131538482 5.17738877166687
4.63546461701549 1.76742705610830 6.58584511024462
7.01568459058417 0.919322378780534 7.13100558352448
8.75592868250143 2.89291489722024 10.8851476704107
6.29126367495350 3.34083631412593 7.89660512059071
8.99117239168959 5.43450264820955 11.8235262102167
1.12962762786671 5.38570094157389 8.18051724228162
7.59919162760031 4.91677180776343 9.62962817334974
7.31824746476254 1.39465893899621 12.5045651311625
4.90770323345672 0.726749195271103 12.4478690754681
5.12685577706344 5.32179981144135 0.377922650111851
8.41344413668449 7.68209836541208 4.58555948380035
5.34484989964378 8.12842566244775 0.525935319324747
8.45530047066498 0.399623306679645 4.33603811167447
9.29424107253510 8.93925853941106 2.27058916134535
6.86591607147268 8.56316368299658 2.87130371819082
7.67018275037373 5.83028190848541 6.21117033666567
5.50347594790614 6.67357608681311 5.33843300366532
5.56987372163683 5.80882073939854 7.81494306850467
7.94518044429415 7.75902655661833 11.0618035740133
6.94864768562952 8.07053055778088 7.46690883035182
9.31328506131738 10.0788313490301 11.4247800288557
0.122554980609664 8.33464793098786 9.56384633017932
7.47584582763001 9.86611236221226 9.44545879482974
7.25046847673750 6.74153080242413 13.3784593794307
4.90470181563945 6.90028818911752 12.1287067478933
6.17826345227575 7.66144921791555 9.78443760783762
7.82154948392766 0.976114253556727 7.69624446756142
0.482307696346144 3.36974359493504 3.86450507807194
6.06052856934624 7.01415545843516 9.80386145770789
7.20242376079444 9.17346087980608 9.90803127289457
4.39572037437629 1.82227709288481 0.124067319237640
2.50297058766710 3.29884302397229 12.8441846474466
8.34318404764412 4.67907883482038 0.658802499947094
6.91870958433157 4.02661107640042 12.0273415718559
5.59917516700137 5.80759283573700 10.1202298303033
==================================================
Total energy (eV)
--------------------------------------------------
-761.320172606658
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.879762733156675 -3.73282178260212 -1.69793426776779
-0.922094950050480 1.65742946680982 -1.19341755629965
2.55276670595443 0.737723932524117 1.03683728685758
0.419767649248897 0.132182636339656 -2.00565924126473
1.70226135797038 -1.41895945982317 0.108337036710977
0.738474995316677 2.21255959009503 -1.36771972306983
3.25837347048742 1.70212743681080 0.859337180705090
-2.04747849704888 -1.32031129483631 1.53655112590462
0.434124107044170 0.857906993014873 1.69559570742140
-2.22519139130001 0.235547418046001 -0.899584282886908
0.390989633554261 1.25773616471396 0.272321189206185
-0.255253587185977 -0.711269383601964 -5.36768014402454
-0.412779112377103 -1.84106072016590 0.256991916346539
7.75464312119168 1.58077502021824 -2.85561448458730
2.10343974121683 2.15816187796919 -0.716672509789686
-1.00987300662739 -0.402475154371543 2.73639118343756
-3.80472468711643 -2.30884450044423 1.81283614242181
3.113958462003339E-002 -0.611592220200554 0.226416140227735
-0.532215361950801 -0.822778118855660 1.43485729788672
-1.90163085792742 0.751985043681781 -0.185251868306919
0.522712290265585 1.43248358646193 2.49197367025313
1.97291427155052 1.56194024245442 0.931861086831092
1.85481647419332 -1.69273796101647 0.182234992922415
-2.64206723678180 0.676568432704914 0.353330707338576
-2.38334372267184 1.13962639229021 1.47148883656721
1.06758804315815 2.15745518088426 -2.05738361580520
-2.96861802081826 -1.90937557156578 1.26858132480910
-0.106623786479062 1.47769613334023 0.991647573613408
-0.765955451090538 -3.52551211515384 -0.687603037844256
0.825213351473300 -1.28902597196297 0.147220674979841
-6.63844195840766 0.156134101931870 -5.93142610813996
9.91057825789587 -2.91901964772394 2.96416347911998
0.899497015430323 -0.933365931724036 0.812633477911340
0.126109211155049 -0.255788450890642 0.453166022225258
0.678393519869656 2.80883676998725 5.108990482853735E-002
-0.274209850196314 -0.599772535986059 -1.28208506754666
-0.650849193062390 1.61966740593854 -1.970823776052805E-002
-0.273999750561189 0.136743724934994 0.865118031595556
0.339237966840381 0.617866541527025 0.329929655822204
-1.43700684780072 0.803292977487526 -1.12311653865499
-1.27428022241484 -0.331151527948473 1.16803042184843
-0.586788713407076 0.475445642742086 -0.935703492773013
-1.67006935514733 -0.682250600660012 -3.812982067707614E-002
-1.11710150404856 -1.18612333936436 -0.365298326843281
0.828844007342026 1.39240794980264 -1.50354713832123
0.518023968790886 4.011358823303354E-002 9.943854350954996E-002
-1.45642546448008 -0.647032781580699 1.43446256447847
1.33290509272709 1.19191037956578 0.751813847260525
3.325570609212642E-002 -3.14823179520845 0.845951534459678
0.899398358233471 -0.959559750677999 1.73629049215505
-0.117385481646859 -0.728245399304362 -1.17159735207077
1.28164840687614 0.553608200747135 3.75462433712919
0.685224386524075 -0.109493406178502 -0.974369627833693
-1.37303592523120 0.591479481208807 -1.04224153436329
1.04847971040354 0.709464618663236 -0.152625609015700
-0.391890618455909 0.521554076043539 -0.211482728240638
-0.572435024353442 -8.705400686225706E-002 6.867976546698325E-002
-0.369567987014836 -0.904559104139119 1.83454269651929
5.062806809168564E-002 -1.21557143630711 -1.28492126486237
0.241667745754907 -0.888639894465528 1.55191965668424
3.81132371034577 -0.466397001062509 -0.537564389051135
-3.24508606413252 -0.653813971097916 -0.852355510912913
-1.85517197828647 0.962384581271212 1.55696707630046
-1.08458563774526 0.902648864244178 -0.124841626261153
0.668724434415433 0.992230327246966 -0.469296436828701
0.811141912072495 -0.410030747876623 0.762614690416047
1.49328386322736 0.240722205012214 -5.761707121905454E-002
0.674016902006248 0.345594725487126 1.21701576356872
7.495412542446309E-002 -2.375899963663686E-002 -0.263820176157502
-4.882270371985750E-002 0.141497877692292 -2.09030234754686
-0.343698328859474 0.226127228193869 -0.393855380919744
-0.651238394394621 -0.645424580935415 -0.825283813319417
0.317063132252000 -1.05525349505403 1.08180826633430
1.48547173229493 -1.66587041865601 -0.434717693161650
4.074037886614201E-002 0.100888378000025 -0.710889680267155
0.509806310655529 0.426856121221509 0.126383617290440
-2.548923653114405E-002 0.484808696218811 -0.803699764029785
-1.76869994881365 -0.504436784094775 -1.07315446053846
-1.79423085741603 -0.984876040988719 -0.999216124738858
0.834773347640037 -0.789037081142750 -1.52028049242731
0.738706726853847 1.91322967489784 0.914913784529101
1.38807078937356 -2.86131511460836 1.61757453345469
0.729020209695131 -0.298528232573733 1.14223427522608
-0.816179115450851 -6.050002647751545E-002 -0.627506992558203
1.51329104682459 0.238126373565036 -0.230094145186467
-1.66393316669611 0.349560354664124 -1.75528919079546
-0.574223181164261 -8.994826424973308E-002 1.74463585681294
0.694684000240409 1.88321788072071 1.75603709583688
0.426663391472397 0.992141065708029 -0.410039124156867
0.287773331202950 1.65661597541181 -0.413893277134159
0.210601262667689 -0.127817838886801 -0.819594280287641
-0.596455800968448 -9.663196678359262E-002 -0.727452282874009
-1.23743190107368 0.500943837429747 -0.353703040864962
3.78002466471497 9.74561634084711 -4.39258969763538
1.17851407731441 -0.300351410410666 -5.834173615318963E-002
-2.89991720564609 0.647625287385950 -1.91407935775353
1.12610463027190 6.54046524962226 0.350767151739564
-0.172210560155626 0.683930178524281 -1.21295788722462
1.31373758953229 -8.465061617689001E-002 0.308282137822386
-2.18076778035087 -8.57411128625691 0.582986375701238
-6.47887684472626 -6.64247693349090 7.47234463340608
-0.458457302322864 5.369010697165730E-002 1.22024793360661
1.40049226745727 -0.889601827161418 -1.18821006363223
-1.89273682090111 -0.205104440199044 1.26360063016508
0.798478790382186 0.574542265085909 -0.895249673420112
2.966718774129711E-002 0.651510976309539 -0.393062096954493
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
16.1544491306171 21.4143259245839 -5.53677273708451
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.20880721151040 14.5703093455508 5.23291619536183
**************************************************
Configuration num. 397
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.285703028729360
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.81182863455063 0.297618982465186 -6.693174585825284E-003
-2.530811539292608E-012 9.80440078369506 7.577422411025704E-002
-7.978352811362120E-014 2.085998116842093E-013 13.8207822728555
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.16903655632129 1.77102091471599 0.146023559978990
3.51335042140169 1.32457393695743 5.53347125934137
1.68339973837761 4.58122961730829 1.07557102952265
3.98339897103362 3.60392767031075 3.34062336184566
0.555804581628330 1.71126299636401 6.64204073970619
3.43395205835005 1.16849082669884 11.9800010941026
1.75139501078200 3.82499779345352 8.17625005318213
3.45947538663163 3.92288997831170 10.5252590303585
1.40732409391081 7.45150216564126 13.5871227506552
4.01127773734575 6.19470760388438 5.04508325405954
0.987136270639699 9.28718907280406 2.18598476584059
3.48762733903531 8.76657694656985 3.87932093039353
1.32179912376521 6.25237453860931 6.78590205609244
3.02934579242060 6.88158398053232 11.4415125775217
0.786470450029731 8.87245514648888 8.16471475120776
3.47968062798936 9.35297306367639 9.37167278515572
6.02601094600222 1.59965325931445 13.3946156928596
8.19387619245418 2.02551496289352 4.44844056358208
6.03909375656044 4.13613223283906 1.03550522317859
9.25608527784124 4.04117982955095 2.97062635750756
6.16072677964771 2.26376114565544 6.62382662927197
8.70794877900156 1.66630094661813 11.9279619454647
5.91219470422597 4.65422731561469 8.94992024690018
8.07060561741389 4.31310844167893 11.0599933012218
5.65544933642014 6.74854294633259 13.5132993680914
8.70512279849650 6.06292124918661 5.04552711379099
5.83444131360331 9.19135539728353 1.72887048459347
8.28576944695499 8.82179154397597 3.50875143994978
6.41284797211988 6.72908863119204 6.71918079215479
8.46059680536011 6.87918097910384 12.3560041786793
6.37795513504348 8.85330048914673 8.69812715696428
8.60215719659892 9.11926332489697 10.3938078702204
0.911588890427364 1.12628919984669 1.63253715470737
3.54484624525801 2.21563476784335 4.09002338399912
1.66788520569029 3.28355410938430 13.7691991745867
4.20539188918238 4.67529261176310 4.56042330174178
5.37929607773942 3.36533670503133 2.41978045094902
2.89521876712379 4.12055192841595 2.12477637116756
1.97869847029177 1.25884576723539 5.92732267254750
9.37220517506901 2.43403638279898 5.49086695428422
6.024109112950389E-002 0.335026066655467 7.35096894583677
3.32754276187786 2.93758189588432 12.0178054458423
0.623347730976445 2.80141555179550 7.79322361930005
3.16022129376239 5.38027567455971 11.1934923627227
4.95765000616304 3.58568056293386 10.0832027531803
2.06257474735641 3.53480172109525 9.82049777631290
2.17434236187881 0.951739117383917 12.9159298863761
9.51010924713508 1.86531206739191 13.3031580587433
1.99689165005470 6.05325876836031 0.365517243703958
3.46996256293890 7.14375142752109 3.76928715195961
1.66961587174678 8.55533424357031 0.923350189176089
3.84786979437114 9.61485266974021 5.07395766008946
4.47245486877967 9.39089287505007 2.69785268050527
1.87919290412244 9.07843352282988 3.53243150060792
2.83590310954588 6.32691665942741 6.18892840027258
0.417945313781320 5.54917876052049 5.59688057469866
3.12687344783625 3.80174621351658 7.41402240752470
3.39210361205612 7.81668450277198 10.0136518160115
0.724204604354885 7.72716811266229 7.13568584388310
3.22440825523006 0.824797631037027 10.3441900742584
4.87825866929651 9.49964541582502 8.64529836967939
2.39871430384709 9.44276973091701 8.24637357906116
2.25626158043930 7.85425228216839 12.2679890797680
9.73689964497201 7.46697478419088 13.1287638062591
6.36040688129325 0.700437375636489 0.948966812822406
8.26668585889716 2.67887475298958 2.96949192332300
5.86923191277714 3.21193247373288 13.5620731722445
8.35920642481026 5.20653622181733 3.68250484168516
0.222173489294275 4.48835865633059 1.68190224201393
7.64406751878943 4.52660487951862 1.38404588438248
6.81722664731812 2.53480275085853 5.18340833820613
4.62054513255205 1.77314842396861 6.59808668234316
7.02757304496051 0.923510819269923 7.13774875949692
8.75180113630266 2.88331545694144 10.8853181829299
6.28177416016586 3.32843968042075 7.89548194897589
8.98781656290299 5.44662106999260 11.8101642994542
1.12331932140409 5.37385262754131 8.17037783034188
7.57299921922898 4.90901908193460 9.61904405076447
7.33485126844991 1.39252527881245 12.5041706105378
4.87484819174022 0.719384156343050 12.4291794423920
5.13430548595416 5.33320202542733 0.372721638001573
8.42058964640885 7.69076938766216 4.58987629306377
5.34335242693667 8.13914995154541 0.535238572487736
8.48206674532853 0.418907336713557 4.32394032902541
9.27887745813732 8.95229995620621 2.25104567643941
6.88225663731139 8.57177672899147 2.87092023956036
7.66587188056244 5.84073952276190 6.20760041346751
5.49674504550050 6.67018361126244 5.34568657369658
5.56759515477824 5.79958524171894 7.83160696989722
7.95188803150283 7.74998440505977 11.0656717212475
6.95808342356971 8.09094418436897 7.47384247914796
9.31792002145386 10.0765860116125 11.4284367911386
0.117549682746022 8.33129693677087 9.57311592845135
7.48522658759956 9.90207666812747 9.42915556036505
7.26326079329876 6.75669066682771 13.3811149625972
4.88775530447948 6.90627555180196 12.1394339333205
6.20061339391531 7.87336426047043 9.90987790850149
7.93347011836457 0.966702161663996 7.68348558805262
0.618304238670489 3.37969627586509 3.96887775785538
6.84554445373737 6.88553540628706 9.24639090558971
8.43231871565959 9.61579024127364 9.65843932422219
4.38922916155789 1.88009106265240 0.250597837283830
2.54007831207867 3.25844033582930 12.8548508113610
8.32830682657477 4.69176291737009 0.649457753355352
6.97540171849334 4.06236833639998 12.0823265212125
5.51412332770967 6.01152157017396 10.1739232780459
==================================================
Total energy (eV)
--------------------------------------------------
-751.229897168345
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.934288521012688 -3.87181471956117 -0.602971401991600
-9.897051460088153E-002 1.11796334015328 -2.09802112056688
3.06025310111877 0.188320869480280 0.991909607135189
0.223728199796776 -0.432752426141600 -1.03877750404551
2.09808847202454 -1.04071438177075 -0.736034525813413
7.072772000325801E-004 2.42841458566543 -1.91305882157017
3.69801245666897 1.88219236637409 1.23302499638715
-1.28987774594228 -1.53569350120103 1.57759993195886
0.361638210931049 0.261783953625103 2.54114869932753
-2.66588728056320 -0.248710164523668 -0.821206293770321
2.388863933390629E-002 1.18415614418309 0.375510200308280
-0.968793073063202 -0.871243948885768 -5.94864820687028
0.360728792404854 -1.48811701933776 0.229925231556746
9.79099130586789 1.17119554868033 -4.88689277448910
2.49655015134986 2.80107916006800 -0.348504209255649
-0.583799217365718 -0.666275510643101 3.16604003096554
-3.88169677639905 -1.79681595263666 1.63448237685125
-0.169533890702059 -1.77598428931127 0.736531325889018
-0.793130868200539 -0.297115668029780 1.92266862349726
0.300377399545884 -3.689327050525180E-002 0.759171821583292
0.118706203117840 0.558497832907944 3.39331261064309
2.81272446466229 0.785849282266442 0.744924129176891
1.11249118680646 -1.29061624156054 1.63324601043753
-2.37457227229498 1.41609232283429 -1.313616769981210E-002
-1.93046857735606 1.17156528433917 0.819632343395315
0.764700070737171 2.16401008756538 -2.30297659099541
-2.51955828389345 -2.15228953773728 1.67166309852447
0.370388965338070 2.09877185099304 1.42716615889938
-1.11257594194318 -3.23140133857058 -0.239793267931594
0.446919579322216 -0.683737860028771 -0.123866472925360
-4.29464363360826 0.906894656794156 0.654891125457275
9.57256277957268 -25.6889050487202 35.9077367707262
1.04038807972831 -0.402768334648004 1.909080590179991E-002
0.351361225382901 0.398432633279006 0.172519368225587
0.494623759197149 2.65493582125241 0.532885411745874
-0.374461005577392 -0.612254543390137 -1.18849669997881
2.215476111049517E-002 1.71292555963931 -0.756340345396672
-0.817114578913142 0.359673904619328 0.215006204422136
-1.41296154161147 0.709117270210068 1.04070367328274
-0.789654985820521 0.873995467067102 -0.408663069117798
-1.32663609137735 -0.941282771061059 1.54128231365582
-0.299864941708865 0.256558735958117 -0.726207946807694
-1.93737617660423 -1.03166582503210 -0.211224230868275
-1.33797311373582 -1.70058388183365 -0.230838750633947
0.764518067930960 1.42519704812917 -1.48761803347775
-0.101743731373945 -5.423944499746957E-003 -0.380941243120724
-1.40598893889637 -0.734623073023266 1.36432638824117
1.19879614535442 1.24911706776377 0.448695477908290
-5.073491190243098E-002 -2.16147917465826 0.369145293465379
0.888126869756604 -0.690139424817920 1.41786265812463
3.758256473841224E-002 -0.735144934526535 -1.31287856136119
1.25657961214299 1.47746067445772 4.62792169012223
0.364697791902196 -0.294723860035616 -0.871540513854572
-0.665892564445019 0.454304035849166 -0.889370174165079
0.566606477502265 0.701893844112238 -4.744785646093837E-002
-0.434856609553457 0.412495945627333 -0.312556593320745
-0.518386345103059 -0.141246210004905 -7.629748904498500E-002
-0.724122926395878 -0.570023589833128 1.52178587860456
4.850039861177603E-002 -2.16445326328378 -1.78473041165534
0.186713020435310 -1.05418576179194 1.34971007966541
2.68758141239654 -5.186472398520045E-002 -0.849614597793355
-3.46299653360286 -0.725591004978357 -0.879766546646693
-3.13814084253130 2.50030001282845 2.87437109056499
-0.984832807081633 0.811504658594769 -0.134387583718630
0.825808882572502 1.26764011714637 -0.786285263692574
1.26433331915289 0.695514700435423 1.824701816785265E-002
1.53845164969318 -1.04837561559875 -0.562442308210516
0.573178913879637 0.641979806874556 1.62325770910607
-0.741991032773617 -0.332134786434979 0.260069967424581
-0.155146105947424 -9.020397246551375E-002 -1.71227486227331
-0.155321289930205 0.395930264698077 -0.968936802751924
0.214867426048501 -0.423031967754651 -0.627939891678643
1.86865388038326 -0.715279744215671 1.77423693648148
1.51141407806663 -1.30947042758126 -0.689324145226007
0.102756683719194 0.381410766567992 -0.719723742356783
0.667981718491588 -0.154786677945452 -0.146221933451616
-0.231880022507291 0.767681356798632 -0.700250628638964
-1.08297760808469 -0.714514695340222 -0.505845034823218
-3.39037923977891 -1.03566348741985 -0.217361400882640
2.09549356771707 -0.453484809891480 -0.455474556754556
0.780152821207426 1.50509868037194 1.29850243244734
1.39417309311244 -2.89013422915492 1.57147643213843
0.687333965467973 -0.360302656448704 1.08299766561977
-0.981945905792866 -0.324911691225978 -0.706653942182757
1.93385954590594 0.236461210976649 -0.309794250622883
-2.56275901955229 0.332112209429811 -2.17264096028265
-0.308746431673106 -0.202964459706257 1.64747519363690
1.14527883464797 2.10262509308848 1.88419395192013
0.661450027125654 1.77920546784436 -1.78115972654666
0.775769142580153 2.09953272789657 -0.581820131169015
0.593442740850066 -1.21890829868808 -2.43467973020961
-0.264978312829472 0.792682033817369 8.230774895514707E-003
-0.208072981141462 9.611502529454222E-002 -1.01860678521061
-2.48334513657273 1.41304261395964 1.13848664183578
0.507799436611665 -0.358713129272985 0.194512580997590
-2.70259031685388 0.569398492385716 -1.50020074335417
0.568136290163915 -0.221287399579503 -1.05948681160639
-2.32874366765638 0.585842054722771 -2.31074739386729
-0.878190810933610 0.459801177823991 -1.44731490401512
-1.74895142074490 -0.347749299160588 1.73333193575035
-4.21593106534966 22.4950728163885 -34.4001509115650
-0.162929184681318 -0.203894858551054 0.672652034496473
1.31582631371994 -0.509029914000911 -1.38549491049274
-1.65509108524237 -0.142760047403889 1.05549678040093
0.463613846258203 0.345780841347099 -0.867120618289558
0.648859348919923 -0.892076858061866 -1.15245973635797
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
6.72789359163569 15.7634207467357 15.8327740506325
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-14.4540342414568 3.73646319858423 5.29188995636673
**************************************************
Configuration num. 398
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.297407674369180
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.81764702817358 0.301461014059602 -1.071166546067924E-002
-2.534222405688311E-012 9.81519679593008 6.815008973820172E-002
-7.979694111559411E-014 2.090365656983824E-013 13.8243806266503
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.17747854526206 1.76957197605276 0.120364488772652
3.51981454659565 1.34065354192868 5.54499887830339
1.70411031651259 4.60011885872562 1.07546007489987
3.97306089944848 3.60716343615848 3.30356454331020
0.555311649109292 1.69357218548049 6.64182366134070
3.42959169039381 1.16937298945780 11.9689286129351
1.75509747355698 3.82690818820860 8.18410485852696
3.44287095484174 3.94216297635079 10.5195081480217
1.39711966654357 7.47369898778975 13.5862739396448
4.01286845578870 6.19959870625506 5.04769513586178
0.992334676948899 9.29969226672804 2.18861667955479
3.50272020365828 8.77046621033827 3.86865308473934
1.28282790268649 6.24293967878668 6.79361261558379
2.89187247525932 6.83244318232067 11.4644256388622
0.781182150279098 8.90634337793393 8.14819103052250
3.47226282915174 9.33248911267329 9.37252389687448
5.98815900391585 1.58717617258804 13.3909315335503
8.19372431174202 2.06044460993512 4.41865957547544
6.04542026344285 4.11832991844912 1.02921973153230
9.24878940118770 4.05527238269835 2.97545409215452
6.16801341381935 2.29724814393396 6.60021095381945
8.70410084079278 1.70115374769038 11.9474894181333
5.91231879461249 4.65438775104157 8.93516755929258
8.05592079552536 4.30650920230414 11.0776263895192
5.64379126607550 6.79065250727994 13.5260784437005
8.72071128834116 6.09403234781074 5.03191755420165
5.82350901090272 9.21760038838497 1.74404953579638
8.29959000119014 8.83690850660228 3.49095313615863
6.40140883922307 6.73741503347152 6.71090879352032
8.47798106017439 6.87159278783539 12.3568133178784
6.36013360266382 8.88791032833459 8.66858293771331
8.67831752481374 9.06735354171037 10.4956094481889
0.908197842413908 1.10367783829871 1.64728485888735
3.53292554732972 2.18669920312547 4.10065794839404
1.69026907811982 3.30179374612534 13.7568514218702
4.21950420085679 4.69529609844085 4.52519033054649
5.35249187143482 3.38746428583942 2.45276155931036
2.90778686094434 4.12811336791664 2.15912324786586
2.00891100564370 1.27851527157259 5.92309975274784
9.35742211516321 2.43867291710260 5.46336047979255
4.460875592843656E-002 0.359323546258570 7.36440593118358
3.28178836687252 2.93319856717592 11.9838703281092
0.610222547511586 2.80043428110034 7.78200624177950
3.15670580949542 5.37730964651592 11.1777793125879
4.97880621401623 3.62203202042285 10.0737380269576
2.08224696681673 3.53913471475408 9.81600996260005
2.16811741269051 0.959532049651099 12.9290258391154
9.52297477275640 1.87809745791398 13.3407455495559
2.01581421712346 6.04620733484177 0.376704623842210
3.47349073267663 7.14765703755094 3.79955359015035
1.65457562318573 8.55624234884542 0.922715551941094
3.88876541823993 9.62324448037759 5.07888737469374
4.51053876719451 9.41265833945202 2.70858628571852
1.84809359067033 9.08084939147942 3.52948625567277
2.85857927220678 6.33797940050903 6.20859660637511
0.395237955905453 5.58801652649558 5.59965683202894
3.11668408581755 3.82216133862499 7.43533168705634
3.35928690641853 7.79585046290049 10.0721011307876
0.709412456984121 7.75124099653221 7.16282513120421
3.22408841153022 0.839881601095157 10.3470664449845
4.91023494437317 9.50126458479879 8.64682939962434
2.37384627725715 9.46735072586460 8.24902176919817
2.20562233065932 7.87058622740095 12.2725712347133
9.72733223164169 7.47500677482992 13.1321596971606
6.34825238903815 0.707780946526434 0.935050282594708
8.24132894609878 2.65335414368715 2.99254137600062
5.89456262296836 3.24652182999012 13.5227603107631
8.37699681057865 5.22284629169160 3.67357975442483
0.249930752042748 4.51207256384392 1.68289207643852
7.65461865706145 4.55314259709145 1.37381427992955
6.82667021254379 2.55139920319635 5.18091587270859
4.59321468366914 1.77428504597329 6.60316252864082
7.07324867270398 0.933357818002321 7.14135329612904
8.76530078751944 2.86061412329179 10.8935458688737
6.26009043624991 3.30281037528919 7.88845960245109
9.00996136987789 5.47065181201007 11.7836741551933
1.11007335171668 5.36339176186231 8.14803313671426
7.50993556098301 4.88989986728615 9.60129116941697
7.34027159926773 1.39140198898459 12.5145384575825
4.83024551540724 0.681439361761695 12.3876894646621
5.14607608457281 5.34904938683116 0.367919719583435
8.43788039308408 7.67577353509069 4.60042314502063
5.35023695637898 8.14558312213791 0.558363481157753
8.51632756155074 0.435655404400869 4.30305462676282
9.27294954088827 8.98049089021321 2.22153258379143
6.89122283129590 8.59474322721028 2.86123187292159
7.65148296863328 5.85345294580709 6.20713915428319
5.51277935528242 6.68056772259787 5.36662281099815
5.58034469242004 5.78337977155409 7.84971319011311
7.96265510754198 7.74203241676561 11.0619238685745
6.97752292484174 8.10925816342860 7.44086772288633
9.31632900742525 10.0920031816630 11.4319820925029
0.100085757897707 8.33378574719937 9.57898702607889
7.48727235123363 9.96597060256164 9.40005655989680
7.29180307457822 6.79214512619132 13.3951168253263
4.84264247759069 6.91827330566412 12.1402587076281
6.26714071645257 8.29797676026001 10.0270230052336
7.90526622439168 0.957689363422033 7.45923158667624
0.705694201995553 3.40338098197011 3.90474081336468
8.05276322127999 6.69261298088798 8.45066438505691
0.613010639093258 1.86795435734026 6.85091644573165
4.33173986921558 1.95879229373760 0.510531940139355
2.72972578693047 3.19107679942731 12.7425529617625
8.27384991988671 4.75118022189521 0.704439851109575
7.05076018143806 4.16704198115704 12.0722040291101
5.38113933515332 6.18253791077107 10.2403298862692
==================================================
Total energy (eV)
--------------------------------------------------
-612.301712892859
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.643011923514365 -2.21824457014699 1.00973471821903
1.81066206250497 0.128466848955188 -3.43766368334114
2.89585309162552 -1.31092633066512 0.438346777560097
-0.225360434524577 -0.852037443767593 0.835616348598381
-154.317593716064 -469.370194004135 -563.058920861282
-1.58911499806057 1.49586137503748 -2.08558206109268
4.95224993082247 3.43684625682809 1.87463159508080
0.990530340323247 -1.73815931596139 1.24152645807666
-0.495083745667203 -0.744715707894154 3.63758745304033
-1.83812426372598 -0.394960805454945 -0.434404168179185
-0.749713099840208 1.31669807971177 -0.402607204834937
-1.33866910690375 -6.274175607549733E-002 -4.87723698543004
1.79659072565029 0.640382761392715 -0.477052829211170
10.0646824159755 2.66229205077221 -5.56239197427577
1.21247282779494 1.64209177157209 3.35591557360430
1.19148479751950 -0.641582478711041 2.63472190123356
-2.87237803534692 -1.26530407137509 0.819755113173000
-1.37880881567509 -4.13834299441058 2.34001910517714
-1.14775591657234 0.627705558539368 1.86603909745000
1.10843672450131 -0.230299725667747 -0.582386621603373
-0.115133094312492 -1.75866809911917 4.52715705596773
3.34144525499807 -2.17504784298226 0.861582035067168
1.34139383740513 -2.33258043053365 1.12046607667493
-0.545522164524250 1.77068986733351 -1.55415301584212
-0.926110536066879 0.309257042563689 -0.227365645889393
-1.14268203401843 1.70274652103222 -1.47602973128024
-1.50213486119964 -2.11898553351915 0.796176816931022
0.519930521891731 1.54328144603591 2.09364868155274
-0.151449209099974 -2.10783726813147 1.66788503148212
-0.609428602688226 0.349700004431371 -0.999465228498934
1.81207887989423 2.70359196803305 4.74239333750425
-3.86322176980297 0.321601223252229 -4.93606745336668
1.24375627462510 0.159445177666014 -0.657614292436371
0.528418269241171 1.51410043992352 -0.486502980277529
4.766432681715854E-002 2.01672187520052 1.47867104790495
-0.502016486652453 -0.842917744195019 -1.02225245553606
1.52394553725813 1.42820475540799 -1.94242730572313
-1.57444040447296 0.700714486356420 -0.572842929441674
-3.86326125519471 0.554705876744985 1.66681742204096
1.25425933378572 1.06787953077999 1.59245460956736
-1.16256427570721 -0.264158941752444 0.541215940531781
2.41607917108370 -0.724131807905173 -3.16183584405626
-3.60382165730093 -0.552268861170864 0.857355026104369
-1.36018050750864 -2.54372979240647 -0.150683669465966
-0.619742029515435 1.56971469201119 -0.904613122192980
-1.46601008208886 -0.374443412539265 -1.25094485174237
-0.347806798822924 -0.995849791538196 0.453284689808982
0.137416312218910 1.20178243216313 -0.423629053724234
-0.154033477051519 -0.602553365940036 -0.363078096585768
0.713372220327637 -0.126979118222283 0.778008794933150
0.299982698575607 -0.664366993313498 -1.16364874869918
0.476438167412655 1.29162118849777 3.88171628056133
-0.714284903745238 -0.364576967143721 -0.299451808269183
0.849914251112981 0.137709967240737 -1.278188114586733E-002
-0.860228918084282 0.420863543236126 0.471653906666274
0.307034944286179 -0.169133541819608 -0.230885135935035
-0.417536330986201 -0.546444626264197 -0.568091912942848
-1.14951948126988 -7.176944373507976E-002 0.766448770600059
0.373800053642912 -3.73627363509541 -2.99862415033327
-3.501961323259958E-002 -1.28278459419774 0.794996510965335
-2.32280644533418 0.819311350468416 -0.918701941677669
-2.85195117259474 -0.480904532885510 -0.745339490680181
-2.76851361541487 3.07450999750390 2.60782698457742
0.125230548475991 0.885202054103519 0.441792595284788
0.623328252249184 0.892099972436487 -0.435251798674785
1.88730712507372 2.70908399477027 -2.39419617313178
1.15912619090951 -2.18739330938741 -0.499569190301143
0.423256241484286 0.650844829584992 1.85426622350289
-1.58994478852027 -0.537066438630474 1.05491654958449
-2.91973303919003 -1.25943086862688 1.44666412230872
6.432188362869827E-002 0.696624083198289 -1.68279924552482
1.73822420404124 0.319772774861478 -5.006243824260803E-003
-6.55777293300654 0.600009040434412 -3.26527249897116
1.01272368321575 1.20236502481075 -1.34767684533169
4.448636826238024E-002 1.12960195651733 -0.469526460655305
0.561816221701340 -1.47903622874159 -0.653546337709123
-0.515991481842399 -0.315466240643587 8.517977624018547E-002
-0.765760087134711 -0.750682253281832 0.622866461799138
-4.58103920039436 -0.773065860046187 0.634917859527408
3.58432256294768 0.288559911788470 1.25483849619111
1.00349408520768 1.13249880769486 1.57632198515722
1.14313924106293 -0.981286712184198 0.214538329824685
0.438896773425117 0.160475491848479 1.29451617065306
-1.07555851991818 -0.157023478012121 -0.512989082148943
1.98303437649126 3.482388474890819E-002 -8.457427036310403E-002
-2.43225810155532 0.269337130324402 -1.88093604490462
0.940102606971421 -0.713037951670516 0.461384902750783
-0.304305716394851 1.69519487079343 0.806212722986062
0.154969050159410 2.13467726498229 -1.69251840122625
0.922553270832829 4.238906912566962E-002 1.18788280961093
-0.377600299848978 -1.72431441451765 -2.65719166121393
1.02635525773860 3.02970114763365 2.39595062255989
1.84382062941884 0.359553364045209 -2.42203232212564
2.38413376233446 -2.32461634521215 1.87492160385924
-0.939590506489509 -0.620126026041252 0.528563909208979
-2.06334777933721 0.255522216473994 -0.535660416071680
-0.542532720973166 -1.54894893383624 -0.709144630904531
4.67307941773609 0.347595490677139 2.06959766142695
-1.43824362029293 0.324739625901090 -1.27107275799311
0.125317014358735 -0.252711856253056 0.243121918890126
156.590298870357 467.619816171873 559.875133396647
0.183135004191341 -0.452660681190851 -0.298494853877317
-1.02755781882746 0.888100573558700 1.26392180263244
1.05200930616418 0.634271775489895 -1.86296853001284
-0.876670565022801 -0.173531681266525 0.288751937744843
0.322041136294653 -0.857200560377650 -0.555405255902409
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
20.1010329436800 96.9681994432424 135.268835324890
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
21.1732745599995 143.432769243176 32.5794190576283
**************************************************
Configuration num. 399
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.297407674369180
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.82241644541065 0.311437552573581 -6.704015677236092E-003
-2.541041626810899E-012 9.83099156097896 7.907566226267093E-002
-7.980780419839414E-014 2.090963390090424E-013 13.8326396808291
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.18302201307061 1.76328493983741 0.115693314145211
3.52740492023635 1.35168810275992 5.54875214045520
1.72124511200671 4.60731337076449 1.08322616636220
3.96870014310218 3.61286550031348 3.30151712169780
0.350959220058573 1.07683214732737 5.91181959936331
3.42063442465593 1.17300311005896 11.9740019693524
1.77075780706236 3.84048822006436 8.19712813271526
3.44010881177361 3.95931369558294 10.5291523607996
1.38642565439324 7.48520862706420 13.6092491634020
4.01253167386222 6.21375375547738 5.06510477259870
1.00005840903568 9.31410369688540 2.20071924054633
3.50360822785199 8.78631323569134 3.86909614452183
1.27027690106907 6.25279200912454 6.80766034759297
2.84804054236192 6.82753902370200 11.4805362961681
0.780639443244476 8.93236414441386 8.16563402091685
3.47653628410803 9.33545362116341 9.39137419366026
5.96786282807716 1.58889895591138 13.4089146354400
8.19634756176825 2.07111006747428 4.41543241596682
6.05183982378168 4.12005124283701 1.04352570073975
9.24472168262454 4.07673176968291 2.99093556622032
6.17012884345150 2.31258537749047 6.60727766871794
8.70746920431920 1.72123962260912 11.9697579348845
5.91371876408701 4.66439434078814 8.94585405646443
8.04799447306950 4.32169629627802 11.0987953825304
5.64204892759479 6.83184223487352 13.5528405870602
8.73685891298524 6.12260801792477 5.03808410050634
5.81918827866755 9.24305651549142 1.77425921487756
8.31223073971481 8.87031112650426 3.50930250413645
6.40209668549897 6.74740064013015 6.72573846917999
8.48410122503786 6.89121098335168 12.3802910059294
6.35890489432375 8.92450931267853 8.69060575890094
8.70112254669804 9.05805967860275 10.5578744087128
0.908367414776403 1.08909119497124 1.64286224469999
3.52510229074280 2.18535795205001 4.11039559526311
1.70529962217253 3.31428657400751 13.7672802204425
4.22700954562849 4.70583601085932 4.51555149568674
5.35216961646041 3.41326521341746 2.46729973825080
2.90459675101501 4.13463031464595 2.18050354888574
2.00449590706226 1.28493699452765 5.93637581523371
9.35272452182162 2.46152873923705 5.46603913915636
3.804329537760902E-002 0.370855047081145 7.38093170023479
3.27482178427671 2.94105184532723 11.9696452707183
0.590948884992540 2.79899032188821 7.78925094379233
3.15327240321620 5.37927802649804 11.1789372167852
4.98311701382953 3.64868424910701 10.0751947898401
2.08982964926405 3.54931781267530 9.83024755450472
2.16195482674982 0.960200362123571 12.9426882966012
9.53637733543237 1.90512422826947 13.3701008771530
2.01915226366441 6.04621107578881 0.399884937217552
3.48229077516944 7.16736993704258 3.83628302059631
1.64861645862103 8.56891274177212 0.927941581391611
3.90281031482907 9.63861151594485 5.11972139486828
4.52433883245578 9.43578120014938 2.72823055135396
1.84324720298969 9.09767412737448 3.54571353066833
2.86650523810441 6.35528750495770 6.24172711974347
0.387834918180781 5.61128912343463 5.61290815280250
3.12134918826635 3.83354381634000 7.46298976985239
3.33754246693178 7.79832304963192 10.1109076662235
0.694706474195016 7.76340313609345 7.17496895759916
3.22503324346404 0.842508071501028 10.3549237034810
4.91157906392339 9.51397371722316 8.66307805455737
2.35549424956478 9.49310020308014 8.26621004807483
2.17013511826613 7.90238881248817 12.3013087708607
9.71848629372102 7.49135134801601 13.1499703159666
6.35487785794915 0.719402571659835 0.927849283406986
8.23608159084979 2.66049520843687 3.01747693930387
5.91143981242355 3.27089122865140 13.5180128985193
8.39839272423533 5.25717057991955 3.69171992360137
0.247218102043320 4.52044719535250 1.69009947217548
7.65551796965128 4.57547396960467 1.37654267068418
6.83407279500637 2.56864342324203 5.17581998626063
4.58833964578937 1.78772854975348 6.61479405999106
7.07898411931690 0.933276438452624 7.13938673030108
8.78362194297994 2.86210660396079 10.9001974612287
6.26008111794446 3.31552158515154 7.90448732808233
9.02654216341380 5.49327179374813 11.7944590746125
1.10724137317906 5.37109945181704 8.14694205401399
7.47967628442883 4.88645478486417 9.60669131409888
7.32423578748630 1.39141339497623 12.5374553043200
4.82713578270176 0.664982166450869 12.3714655636642
5.15324273407759 5.36536216071160 0.370694806259540
8.45188938883064 7.69069520253851 4.64060630573860
5.35239509366592 8.16436618575684 0.579083902492900
8.53508684444742 0.456758720495882 4.28986228119362
9.27627450031367 9.01168386301489 2.23203172251916
6.88843618104322 8.62168759664172 2.86824969597305
7.64711620542716 5.87078434894012 6.22809076587393
5.51798257003389 6.70225274106199 5.39546301606381
5.59031377389762 5.78742771177874 7.85522881300787
7.97492632923633 7.75957783473020 11.0778617319421
6.97487863362777 8.12199363590021 7.42766518738572
9.32397667761542 10.1241929861034 11.4594547076725
9.733339532624159E-002 8.33573064066445 9.58787425066956
7.49204910305987 10.0070592019344 9.41843907263718
7.30428875839020 6.82754579804907 13.4207617313039
4.82726216136372 6.93658732944181 12.1545276133933
6.24884628545716 8.48745699886813 10.0439662961131
8.01181567205648 0.976536165647559 7.43936326354804
0.633715204489940 3.42076952455053 3.76009553858128
8.59677328770936 6.62614393521101 8.09339274447936
7.27868434541326 0.433099489092551 12.3129596284368
4.34791854341224 1.97335619314959 0.614519888878173
2.80127219205694 3.16571846586080 12.7344809510978
8.29590884317974 4.83400975789893 0.644426415203950
7.04905119622184 4.15705183196194 12.0662686447304
5.34904647818057 6.18209777052147 10.2589436096868
==================================================
Total energy (eV)
--------------------------------------------------
-752.883476220788
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.864705944174370 -0.863295557515413 1.65166775364095
0.630673646474068 -0.232392922819604 -2.90574873195571
2.14471904215751 -1.93123540296376 0.715150403802021
-0.165659027336542 -0.963461513472452 1.49007938504380
9.94556995333372 -5.63658252319962 8.54068333648258
-1.59609295180721 1.72627986907562 -2.52894093976198
-2.84548717667670 -2.52387885674096 0.221826484833147
0.895908587433761 -2.20948968459559 -4.484549749612383E-002
-0.300561737599047 -1.43254355009373 3.69182289494678
-1.48271249912726 -0.915994279647126 0.424804038291897
-0.678308571272991 1.19538531659392 -0.958878115026544
-0.474075655729608 0.709724312320922 -2.66421348799506
1.89087149434242 0.252866070553211 0.351141717276876
9.37809244532645 3.24957711484810 -5.13294870027450
1.06773374769583 1.54828237945370 2.65642518707896
0.280405754313745 -0.406641163922581 2.01580714578611
-9.70552803490531 1.47588767229680 4.91090135735428
-3.43633906562970 -2.02920450787821 2.92273936484272
-1.65812155710450 0.974326317328520 1.55908155974365
4.737774667142764E-002 0.417722103113122 -1.91042843237173
-5.860813468641619E-002 -1.53459088843137 5.01158632455197
8.51027184012974 0.374949194852853 -1.12455359785426
0.918606456202464 -2.17136028247579 1.10204424018311
-8.308685106531423E-002 2.29772129478934 -3.34761152423670
-1.38995504141860 -0.849660753372771 -1.18810892166305
-1.53118189147295 0.926810989419120 0.180890582651608
-1.53475421661726 -1.93533148854655 -1.092468368136816E-002
-0.212191497079789 -0.810671630555162 1.74746453684737
-0.196389123033174 -1.88633381887274 2.36391705468846
-0.800320012561485 -0.638428722720117 -1.36926751184556
2.81443624479929 2.06395009094121 2.46408946602828
-2.91530894703524 0.527629763769819 -7.73788338312334
1.08256257574531 0.217903102091592 -0.621470305191650
0.693955865665301 1.87077123801123 -1.01560682543245
-0.435150863066653 1.27467992914881 1.67024284370511
-0.566708389527620 -0.454115540357907 -0.882867783138295
1.95692062408086 1.33162017106219 -2.14157509186194
-1.82853886847391 0.828036002956108 -0.851564124150372
-4.14663173154986 -0.756553506902224 -0.208581140262011
-5.17009568797951 7.38762589203405 -3.56769764399237
-1.23286741725332 -0.313207761552895 -1.91913252256775
3.50184436736069 -1.89701973196538 -4.22514700843628
0.647810588732892 0.541520102967196 -0.142381185034914
-1.36322719466696 -1.33488259469593 0.573259015597478
-0.737137239201865 1.24728208447114 -0.485240676369278
-0.445528861731145 4.372249969184491E-002 -0.199263483339084
-0.320397760682358 -1.19347460991194 0.195037595334487
-2.06244202867037 0.678178695483154 -1.48718671111897
-0.307229841515194 0.306906343934177 -0.719280574331653
0.443528218271165 0.292201139670283 6.534470463425011E-002
0.202387231826296 -0.517580444331464 -0.754886987891830
0.170256916611480 0.231960842473560 2.12102771191579
-1.08546102779213 -0.303327512473629 -0.198826564850198
0.658691207763818 0.202772856003277 7.582340472192298E-002
-0.719112615082506 0.412984251930565 -1.844782317360115E-002
0.420923112274840 -0.152695342686448 -0.795678084935374
2.01049324823803 0.266873491471770 -1.17638194863129
-1.10836063888576 0.192528199065654 0.587608580952012
0.497955737041396 -3.08559521136060 -2.85914274843818
2.845562904344410E-002 -1.47039288050544 0.984137446990476
-3.01479662155261 1.04660094501167 -1.04702074780018
-1.84912928641006 -0.796356437166599 -3.184721079335859E-002
-1.84580885675411 2.17479614492512 1.55953537975777
0.644635604580914 1.25560583109669 0.854857962740363
1.63164058493097 2.244310140382687E-002 -0.620885121099508
1.88599772913928 3.06289604840272 -3.69447703470935
2.33990067147727 -2.72387088450595 -1.01957215016183
0.257705366120001 0.299320988240954 1.34993503170631
-1.18401329139068 -0.442744992484736 0.727844193374834
-0.405713986658606 -0.559006221414392 -0.926197123229217
0.168737013185666 0.358459537049973 -1.61836377891153
1.92079813105939 0.399356247242472 -6.117786471978095E-002
-1.46141070189430 0.781657925604337 -1.49250185039165
0.208235500990561 0.764996530868649 -0.274505626540177
-5.353167425538562E-003 0.680513516334098 -0.952108979650576
7.341861765224966E-002 -1.56128835153697 -0.515497745527379
1.368987673402829E-002 1.12407220148388 0.156930731971121
-2.007457187013714E-002 -0.868030943546518 1.74649597525693
-3.65368561730022 -2.68101018129767 -0.260545817283306
4.84302814208975 0.181038212333690 1.17482307744656
1.23633590866043 1.08365310781174 1.66435964894651
0.860406632402314 0.939550117047720 -1.01180102867228
0.527346502551556 0.928138672862669 1.74114586560242
7.959833743699507E-002 -0.262809324210487 0.550000143527182
1.85233603587743 0.145126477922804 0.165782461656198
-1.21391795190170 0.497558668343074 -1.08506080388782
1.72385443683222 -0.853918492638079 -0.458639563280344
-1.00032214815559 1.50577926053928 1.288166240529402E-002
0.168064744463486 2.28284745988752 -1.70761162983011
0.314666442345754 -0.512051726247232 1.83647182915352
-0.940923032674863 -0.872271683574553 -1.00372428045852
0.115481940310374 3.56116373129753 3.55761647699052
1.31969617464718 0.609032298943803 -1.41901458533689
2.79341783605654 -1.96214326066767 2.42656285842476
-1.23990957914062 -0.445834400666251 0.607328262071587
-1.51683102458469 0.365200656160644 0.381683239550430
-0.539385958977265 -2.37892355724809 0.431118857920349
-0.357002910292945 0.339475170332413 0.302759804234344
-0.139187113299146 -0.217270772534202 7.254110335470627E-002
0.233466532158270 -0.223295778845533 0.165809573349304
-0.515054180683602 -1.02573412565447 -0.292624353049392
0.417633278878333 -0.767333396819889 -1.00342428978387
-1.94887315549720 1.61380993192185 3.05874875195739
-1.23879376787467 -0.240768281984040 0.867678764579598
-1.03646022506234 -0.270581740257736 0.734181361796896
0.373703881626380 -0.963496888768389 -0.712325861556196
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
12.5080541511493 3.27328049709357 -8.26661680560554
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-28.4784829736947 11.3562578184551 -7.92953002682607
**************************************************
Configuration num. 400
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.297407674369180
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.83121423171034 0.343009521196414 1.608163547702036E-002
-2.553287246446742E-012 9.87701793885473 0.139921285406683
-8.001328326783379E-014 2.096472651422863E-013 13.8656948653743
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.18903516169935 1.76507692967821 0.124072133855513
3.53871722361140 1.37606970615088 5.57323494039059
1.73556474706706 4.62669492598600 1.12126268195596
3.96524054930711 3.63715281444005 3.33542439558840
0.184800818796406 0.520559741915421 5.27761692661761
3.40951639893862 1.19435995425003 12.0078706892463
1.78371996802400 3.86488392674754 8.24648244938659
3.44772483080614 3.99147428401817 10.5842592683266
1.37524113283126 7.51982245855800 13.7030626440143
4.01210445967910 6.25486469247777 5.13105025548863
1.00715633865496 9.35822406023946 2.26168334805509
3.50568307619641 8.84246364578228 3.92812100193141
1.26183148424264 6.28516846473304 6.86514087043709
2.82081718977107 6.85752722603620 11.5523674902783
0.782701863121794 8.99333974924835 8.24226470018787
3.48725079771645 9.37748048978114 9.48322905536426
5.94743671869817 1.60856875867743 13.4739487866701
8.19793692008198 2.10007898870259 4.45063796732542
6.05258412686174 4.15956148083034 1.09736153803472
9.24636655697936 4.13905878105350 3.04767539793874
6.17579048921022 2.34318040996107 6.65208864225485
8.73267568075097 1.76049311979994 12.0381396550378
5.92019890807632 4.70204154721218 9.00603900967674
8.04302541363369 4.36818371808957 11.1793632650713
5.63755949378791 6.90600756338389 13.6475405299632
8.75491205058560 6.19289229878729 5.09719295195312
5.81770375667262 9.30293336384551 1.86164270369448
8.32299822787011 8.93866276235928 3.59294308867942
6.40542602740430 6.79383828215490 6.79961987898556
8.49267984998654 6.94834014632116 12.4766205857273
6.36969221614641 9.01100595578552 8.79139712499421
8.72181572689805 9.09944217683306 10.6900584522636
0.916612911673179 1.08328547358033 1.64184054269948
3.52970611104435 2.20529051798665 4.13650117573278
1.71178812055717 3.34393708509790 13.8205925383948
4.23051296621135 4.74231957119437 4.54916203294660
5.36219234856603 3.46611790623590 2.50561451623631
2.90022181023835 4.16262222697219 2.22932368493630
1.99991784235776 1.29481142981644 5.97336014958629
9.33829825813504 2.52590219507931 5.50139756368330
3.204472864002508E-002 0.383805704311972 7.41173419743035
3.26392383882486 2.96532422817104 11.9856984988691
0.573063584443252 2.80888137252812 7.82038204159394
3.14648489290960 5.40130235439286 11.2393377881548
4.99098226474268 3.70108587780229 10.1225839683810
2.09615027605536 3.57727079728944 9.88207405661767
2.16081242715729 0.971767844255058 12.9859124022448
9.55004348735730 1.96330723724768 13.4446924976744
2.02646530521509 6.06316956278512 0.451777696044106
3.49048002755254 7.21873747689307 3.91620171480303
1.65043457904016 8.60722258176849 0.983266203832680
3.92208763679413 9.69185077055397 5.22443036853241
4.53754450552257 9.48609710937374 2.81163548740012
1.84460596434192 9.14779683792010 3.61456198411089
2.88021737763372 6.40319626683424 6.32019196600926
0.384360358730426 5.64955344290289 5.66166515449027
3.13042655323761 3.86277987961420 7.52696423537139
3.31762358858156 7.83644464186580 10.2130414329808
0.682668736466577 7.78949530159991 7.23823442717831
3.22838274061613 0.855635971400080 10.3991931144527
4.91312193060965 9.57245427372495 8.74734164825557
2.33096607622619 9.55549312243562 8.35877400159249
2.13433920025628 7.96224390508541 12.3884645352789
9.71889349269231 7.55427583069332 13.2474579516652
6.37775384419166 0.748561126253491 0.935122809928283
8.23544470117955 2.70113390798450 3.06216873658287
5.93837100538086 3.30553426037993 13.5636467272809
8.41731214043781 5.32444851671682 3.76586625952024
0.241603946413762 4.53741757795457 1.72716394347733
7.66443220442699 4.62356717837625 1.42264033237822
6.84123956816949 2.60681666091288 5.20263999393876
4.59134596059369 1.81678303679017 6.64835177763308
7.08263638604823 0.954435180819779 7.16819656985266
8.80554400984944 2.89485484788645 10.9638636083390
6.26038162556918 3.35387745814973 7.96397060015115
9.04047678687956 5.54188660596684 11.8707403660619
1.11061191871168 5.41045137004589 8.18748326512938
7.45278985850472 4.90216545073553 9.67151329355009
7.30391061527003 1.40268065708984 12.6018651765535
4.84313667134882 0.663892391860450 12.4028762216038
5.16400817959608 5.40690469129931 0.423968483606031
8.45960562828389 7.74904044897740 4.72913403908476
5.35647639568504 8.22396455277105 0.647427762208446
8.55130911866788 0.486152015314548 4.30253646290368
9.28748725241639 9.08388086753009 2.30740138604432
6.88451596453466 8.68419600266835 2.93670761041148
7.65802642967754 5.92755090212930 6.30060994025421
5.52742054478737 6.77068288354315 5.47708504425567
5.58988610230528 5.82311935115800 7.91425321490161
7.98803901396403 7.82528094552237 11.1818565863745
6.97518541805283 8.17576618238513 7.48237410735088
9.33470048672014 0.331301947218020 11.4506426477369
9.859515782047894E-002 8.36663106565820 9.65400167697116
7.50077178867020 10.0910704259774 9.53590695408731
7.31501389107026 6.89818718120140 13.5197030581976
4.81036313421051 6.99330113678116 12.2263381383332
6.19866263733766 8.62773124718041 10.1196152146794
8.09902338405697 1.02937215559512 7.46292039722819
0.578826045044953 3.45754555704735 3.65846140384596
9.11972411420014 6.62485236161590 7.83257126591744
3.43692950568608 6.61491241705617 2.08457205776965
4.39999458114596 1.95294644520718 0.686133790200651
2.79238887682494 3.19103704715858 12.8811926579971
8.27067288518822 4.93779870832307 0.651321281284542
6.99903403431596 4.13849411416578 12.1650096700263
5.35417260274603 6.19125482240636 10.3170789193814
==================================================
Total energy (eV)
--------------------------------------------------
-747.173133699220
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.448577266138915 -0.595698210839031 1.15696660547032
-1.58599432440581 -0.819540054734501 -2.03055621844904
0.787094773467959 -2.23377811900707 1.01082729492128
0.240410168158657 -1.29694419917206 2.01026782684870
5.25736424564708 3.00419788224648 7.31179540873013
7.745182223482061E-002 1.01880324636954 -2.48857296604406
-3.14218688609037 -3.09575512849711 1.03398368847278
0.655458450019983 -2.57726547344694 0.368177254314105
-0.607562112959239 -1.37092341052891 3.24699424403664
-0.502381805468873 -1.64219341388238 0.839847930179736
-0.669254373433521 1.34217769857572 -1.61883807888146
4.776419353618264E-002 2.25959950145297 -0.716423585127547
2.11843256755928 1.39574098396774 -0.916871279920988
8.49973446525218 4.01307238850206 -4.12472079406600
-0.339607520375234 2.58952026992392 1.65329486138244
-0.971767106423476 0.190222154876034 1.60110200656603
-2.55987034674009 -0.318924702506411 -0.169407395181829
-3.55734226641375 1.94993606246840 4.16225167019626
-1.00058451163671 0.322420592170403 0.151700171559495
-1.93851099542496 0.206285159554876 -2.92828006398576
0.344856594898919 -1.70290866307341 4.52206825223515
0.365964489637040 -2.80816302827228 1.54483570295129
1.23191408310955 -3.33445176480785 0.300006809548539
-0.246373245975259 0.460627560042224 -2.08009689058797
-0.926868995140952 -1.29880784484269 -1.53188017079637
-1.91357985919734 7.802327600119739E-002 0.381385645013958
-0.677447448960948 -0.635954628630965 -1.86203242153335
-1.10926720915780 -2.44890238630785 0.131531166681276
-0.129411961897903 -1.20546299328711 2.52841435983648
-0.933274575239877 -0.726609643285095 -1.63016183857621
3.99038946222515 2.56272859638437 0.268439391510006
-1.48908322383458 3.68126089692800 -6.31043828242012
1.26478547371015 -2.487620649400338E-002 -0.154009472668661
1.07121085278446 2.34001937692422 -1.70245725547280
0.202319470046046 0.966126434512988 1.66555261493798
-0.673016131773686 0.215892987536231 -0.601950831479645
1.50091595110790 1.14144286848814 -1.90798770339592
-1.72877802795725 0.724264629542922 -1.04144243969876
-2.59417557675903 -0.657507985496519 -0.467880287866035
1.18980749667995 -3.02689156862652 -1.39050209877353
-1.35147473264351 -0.801915541579383 -2.29835959546897
1.39999152731894 -1.10689856769946 -0.182988945181746
0.936755812607847 1.48382726455373 0.605502638599729
-1.39158373925472 -0.462642606161726 0.674302877263807
-0.825604469191884 1.72960531111496 -0.595683506759381
-0.632793460130205 0.201403770368678 -0.887964207436326
0.109006231461113 -1.07592452627296 0.303863202456079
-0.727126925248895 0.944533966716486 -0.887184077256176
-0.304292117456055 0.915993094540494 -1.05716380496673
0.172966173109233 0.231973904698550 -0.433774920951888
0.146473489586321 -0.566378517398467 -0.441012204238009
5.497401619190759E-002 -0.924036389773048 0.361382295519870
-1.59741979141664 -0.282569044548144 -4.466794823150714E-002
0.885020481644033 -0.155628362091305 -0.240621138932213
-0.974526105522685 0.195441979394248 -6.028805677697369E-002
0.966626906192315 -0.176901729239217 -0.608432371275186
2.19980422399526 0.666720462866420 -1.42442357436732
-0.892792024764328 0.193283674611124 0.238309305379466
0.586835050268315 -3.04800856817214 -2.34858810836707
1.399619415480527E-002 -1.83393158342583 0.373094762719648
-3.15679371585189 0.906876952031090 -1.08620066213343
-0.152699369681611 -1.11960736251294 0.819882206558272
-0.883422315746022 0.874860777968595 0.671676498584235
1.09267603642712 1.08071570865536 1.17879960847109
0.224011973143226 -1.25016016722314 1.55641093938368
1.67230669615985 3.06753506376276 -4.28181587186500
0.603800205883437 -1.83055642382693 0.999350233277033
0.153441403168130 0.377199077251249 1.16934802322997
-0.366656432516993 -4.716173573810471E-002 1.401535313112631E-002
-0.171396557664180 -0.186382603335558 -1.41075134315543
-0.866547558209610 0.170852769904536 -1.06095070654177
2.22165145420394 0.710266147942011 5.104557617469133E-002
0.472980158259195 1.04570491348632 -0.744534956273121
0.266121022738041 2.53073770589076 -0.878688364193776
-0.108385790767132 0.648074138258569 -1.17903703012850
-0.304323824608889 -1.16146560828096 -0.463431719341593
-0.242334802810037 0.159452120640164 0.847867779083927
0.230031594658889 -0.286320685683211 1.77542618395984
-1.17563904910498 -0.133728008197779 -0.584811653283479
1.98783399781590 1.16122581174660 1.66038139215295
1.04847394692002 1.61051386760035 1.41009792546924
0.738773219651132 2.00702614219036 -1.39277365895720
0.300409499839696 0.999359004356151 2.02643501126799
-1.22056953150864 -1.08854965829226 1.188128902360015E-002
1.60912514122508 0.194825636072302 0.827651096491222
5.732165613738860E-002 0.472354893527558 -0.114048836603512
2.11326220286169 -0.733014925108896 -0.288311053986746
-1.84281727615603 1.04366134130157 -0.559883048941233
2.324137527353569E-002 2.18781152042892 -1.19342105730521
-0.215023075934149 -1.70135164056804 1.83447058331880
-1.21338920079581 -0.686408803811088 0.209579835190508
0.635601037773918 1.81670572058388 1.86207015944944
0.991894160830397 8.687086042523444E-002 -0.895142303380173
1.88268556609369 -2.88831941871095 1.73723052021678
-1.75776919462589 -0.636890886255757 0.656145738911862
-1.16892069157871 0.130313028777888 0.685121312698769
-0.311017347899693 -2.72576547441358 1.64912443238560
-1.86461440822765 3.288549562044163E-002 -0.424696043908234
1.83463112903145 -0.887779259138401 1.52724517625954
0.308202725372727 -0.298290624069909 0.172007926550150
0.120224582683713 1.418947081176786E-002 0.124138322095237
0.163322720934917 -0.390456192985679 -0.814576985722087
-0.136781477345557 0.718449071886559 -0.485501286911286
-1.62118228668818 -0.643333371912582 1.56520254052362
-0.161019534888672 0.196124129981939 -0.124296810284212
0.315474315698479 -0.320799697546447 -0.308412476430423
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-13.1473060417820 -28.6661816493676 -24.5002709042626
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-28.0713918813251 -5.836714232690783E-002 -1.23371029786444
**************************************************
Configuration num. 401
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.297407674369180
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.84298099422842 0.391679297795546 5.362895602301152E-002
-2.572329717028628E-012 9.94587225687453 0.238869929596486
-8.027187097444190E-014 2.106814449980229E-013 13.9182187720933
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.20164036473645 1.76897644285266 0.146432101464406
3.54426647822848 1.41402950582133 5.61684978181402
1.75456335251483 4.66033858576555 1.18392899620557
3.96128527893831 3.67392448538724 3.39285829388460
4.719928975364078E-002 2.861605384380229E-002 4.72630002193597
3.39744350393117 1.22577628185252 12.0756323113247
1.79219032627312 3.90423958447900 8.32865041762514
3.45782522939098 4.03133071537809 10.6753694246948
1.37034542503979 7.56740997575129 13.8479437788600
4.01965737855753 6.32069437072291 5.23351665629029
1.01527888258295 9.42080183046896 2.35819764015166
3.50730213609909 8.92586555809209 4.03787491164131
1.25967815482458 6.33307353524322 6.95495927434062
2.80879319375430 6.91880896392103 11.6682624318636
0.784305462869939 9.08247541846253 8.37358151378577
3.50262369977296 9.45132736162541 9.63504709794223
5.93109846875574 1.64065176759007 13.5717859333165
8.20021148505323 2.14974632377126 4.52157336781665
6.05334803131375 4.21801228787519 1.17728113297433
9.24874684945438 4.23002132418433 3.13504067871176
6.18781113153063 2.38813892752985 6.72927242565153
8.76452860961573 1.81137271526007 12.1433058707357
5.93276868852326 4.75484734722925 9.10285239270296
8.04132887020224 4.43431336877536 11.3075091593726
5.63265779166901 7.00690255802364 13.7952723965647
8.77109070930072 6.28805776512506 5.20821845085830
5.82202836638936 9.39397726971558 1.99109702746822
8.34060664647461 9.03748902065539 3.72639098694002
6.41418976190342 6.86618879699085 6.92235037787917
8.49473189753866 7.03946669758387 12.6289409842637
6.38617827108568 9.13004865548377 8.95015932845922
8.73892354154794 9.18778095709622 10.8727351797775
0.934200201839489 1.07835465433975 1.64400673236494
3.53340312608133 2.24253132955368 4.18322218356018
1.72114246838533 3.37608319142228 13.9235426761186
4.23687215780718 4.79824080213834 4.61705438918111
5.37574676470241 3.54022223837375 2.57126621090049
2.89500069895296 4.20523402307072 2.29881941677573
1.99453682775021 1.31429565056696 6.02017289149253
9.33365910985464 2.59390757910068 5.55932184999947
1.711991401838048E-002 0.391748645477104 7.45179506897243
3.25804449831050 2.99985015331170 12.0358675313123
0.553240933671611 2.83722300421414 7.87673920952290
3.13672102040654 5.43838744083230 11.3350014291761
5.00215907404942 3.77743547592979 10.2053875253365
2.10173193554289 3.61234808887009 9.96360012431161
2.15683132890249 0.984037212978978 13.0539780267710
9.56025836376154 2.03934865990401 13.5556929119518
2.04432999450210 6.10124717113443 0.524840746098219
3.50404093936951 7.29737083935694 4.03238404212910
1.65113624394544 8.66503600784584 1.07735162637964
3.93320790520663 9.77581316411049 5.37167412568049
4.54984334970337 9.57012595664000 2.94392500306355
1.85518281134822 9.22328184409974 3.72622171426535
2.89613156710216 6.47451059563792 6.42710519224709
0.383660339651385 5.69414057988440 5.73900497240297
3.14575962294878 3.90762281260172 7.61451524372946
3.29956421746704 7.89293867031656 10.3645644283786
0.672938539245125 7.81846758079729 7.33188708750389
3.23204132632167 0.876401297656222 10.4731082892414
4.91617674999589 9.65762239480683 8.89723452299324
2.31030409790984 9.63082205421088 8.50860389435578
2.09849526805967 8.04299057244267 12.5293267547331
9.73403636625868 7.65744390143317 13.4020342125328
6.39551435455128 0.773588082401172 0.963030000351751
8.24477400554721 2.77639143058847 3.12706731474896
5.97247886121130 3.35182145617629 13.6487359389369
8.43571855731212 5.41718606647394 3.87710144392761
0.236454470097537 4.56284454380500 1.79493198050937
7.67536329607698 4.69302179380351 1.49285343727139
6.84832403218928 2.66326260137764 5.25987861605553
4.59802290501661 1.85529981720703 6.70803867505542
7.08838134897123 0.990063999643620 7.21263608454992
8.82777131302694 2.95449000800235 11.0668485046172
6.26197902628201 3.40991381613317 8.04803972317449
9.05935431005188 5.61504811862432 11.9996751205630
1.11053946137215 5.46132761849832 8.26812681788530
7.42688714122424 4.94292135160675 9.78367723740610
7.27507738341730 1.43352649020582 12.6894685780243
4.85955785567194 0.676107824523500 12.4666625216179
5.17428308827699 5.47292283682211 0.518117282883083
8.48303067634540 7.84463755966914 4.85905617661666
5.35349601614346 8.31387335518213 0.763188548553634
8.56402360447571 0.524760781286387 4.33694434091309
9.30213575437478 9.18222688646038 2.43449291252164
6.87831786583115 8.77747974334257 3.04763533158919
7.67937841033625 6.01275291925866 6.41898047501023
5.53201831140766 6.86808378900027 5.60662303121311
5.59221126811819 5.88977874040754 8.00522232741809
8.00359646424914 7.92009973997873 11.3396894598927
6.97850485089150 8.26567438611350 7.59121080787804
9.34743483717240 0.386818340217610 11.5583114935672
0.107484235358307 8.40985136995191 9.75199507903681
7.50940480724199 10.2087519585327 9.71638035380897
7.32585880969236 6.99773883074498 13.6660897854792
4.79153526888967 7.07531804677059 12.3520733186426
6.18557173434048 8.69197505421164 10.2964016443296
8.11037508114295 1.12990374705219 7.47616646189784
0.597919422023785 3.48711705558321 3.62939503164039
9.60008420966770 6.64936071222600 7.65890996548267
8.75670380871976 1.44129945949503 3.71274878926753
4.44096225124311 1.91573359795421 0.739812243242091
2.76160946560578 3.26917526946406 13.0260960631207
8.18178828181272 5.04388041858397 0.709705282878759
6.92682395158242 4.17355746663421 12.2848702076009
5.40691326686525 6.22052376585276 10.4344728133356
==================================================
Total energy (eV)
--------------------------------------------------
-734.075709100620
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.747071693352960 -2.565265703251269E-002 0.538977255136456
-2.40651390318166 -1.27121765841183 -1.15091054781134
0.164844278969088 -1.92184036680840 1.12939259117485
0.448718017412111 -0.781702569371848 2.53345000863359
21.0999164315076 1.01798221667564 12.2103014132930
1.59582231246317 0.841351847968726 -2.40105727850007
-3.12814185934514 -4.14905490235082 0.712364439912698
0.414720821336120 -2.36462320004544 0.157642860704653
-0.269314548452579 -1.62591555786929 3.02081467794616
-0.188418121432355 -1.50215898688006 0.276449857236712
5.683052454886588E-002 1.12853098786572 -1.84142106624235
0.995488534069418 1.61821429678077 0.742689478932668
4.38468854377354 1.69502510799879 -2.23730745615845
8.02108508342467 3.68188608978796 -3.19207531076822
-1.34101799569369 2.32476827364049 0.328073495912699
-1.96369613440563 0.372913346960322 1.49518582939645
-3.04489842171475 7.785390557313444E-002 -0.247770810693415
-7.95318088694889 13.2817245368641 16.0706970410524
-1.25113517609350 -6.299855542330611E-002 -1.27958414742216
-0.807582637216173 1.51511108382032 -2.69540410454149
-0.234054462220176 -1.57738460132212 4.56249725247772
-1.64587684677272 -2.76183339475528 1.64898482296310
0.669188714158235 -2.87962656931797 -0.159703313470963
-0.724701298100168 0.142576356306571 -1.79626428525749
-1.27102096948192 -1.74943369111438 -1.85963928696788
-2.50933183678455 -0.756233420982983 1.02789679951559
-1.30645640383028 -9.834068615690725E-002 -3.06930542814331
-2.49142433850010 -6.77404323494262 -2.32731371066538
-4.870579985715858E-002 -0.806044211330741 2.62051615002829
0.143580046541988 -1.29820520809984 -1.81223476616454
4.31427734090515 1.68955920522203 0.320826643215682
-0.190118480571018 5.26703976260332 -6.42202593515034
1.00399961020982 -0.269794153689989 0.325713261688820
1.21149494799450 2.47928827014579 -2.01444934043637
0.446404805208812 0.564601356911157 1.41506750379789
-0.721485774423825 0.333646559550100 -0.621448284171641
1.37345233341367 0.870484210153664 -1.60033562704960
-1.67307535978291 0.675761558123692 -1.08845391999045
-0.539919278792984 -0.398471483638250 -0.367618567491325
0.358649522742232 -2.51864943813409 -2.46508547706958
-1.21359293121254 -1.49231421978643 -0.708407747804668
0.637671481160990 -1.00313672921956 1.69612640117594
1.37646437344502 1.88070758569294 0.711772536406189
-1.56613937053214 0.765320713533735 0.948723995332700
-0.973291651420301 1.47744892135573 -0.524146678193919
-0.682567577702032 0.358129890118807 -1.07736263537086
-2.294035682377042E-002 -1.00713194680177 0.415354341721709
-0.349918744085207 0.916639322745374 -0.550384064459593
-0.524201830310057 1.09018619223524 -0.905080667338628
0.145991689434666 0.719082582636540 -0.381818986189057
-4.851468098360258E-002 -0.612322085951314 -0.139890420785856
-0.195151308977796 -1.03561842917544 -0.532472795655845
-1.53562685940530 -0.111169778868252 -0.214730235755860
1.31952449991830 -0.275765474574933 -1.09494050226315
-1.56082427688331 -4.927919462012682E-002 0.168542648719310
1.30701857145640 -0.223884731130278 -0.686121539347940
1.74863599040318 0.884359735165521 -1.20502688782744
-0.701300693925949 0.677520044918933 -0.290344048306125
0.317848585211125 -1.58436174133618 -1.32962252229578
-2.867799639118163E-002 -2.18871186122275 -0.116603101363083
-3.06243295902905 0.935432934146384 -1.11468636829374
1.18386910999933 -1.16539857617613 1.32694012131836
-4.085522627554048E-002 -0.135032438188599 -0.156461123538882
0.424796538950517 0.678691004075011 1.05347750482394
0.524092823681022 -1.87500861485059 2.26134227412389
0.402190630940172 0.886561088204643 -4.43683268101430
0.535385141113927 -1.11282181355509 2.16790635544603
0.125039687562006 4.668521129991168E-002 0.781096132505921
0.196520029788082 0.228348227395996 -0.659017426709303
-0.936243804422591 -0.652810672524472 -0.284886370188585
-1.18040325388989 -0.124400432993312 -1.28997892370553
2.48765704431647 0.807484648286679 -0.188821914243470
0.510657023029530 1.33021928296474 -0.793242198607977
7.251826318415501E-002 2.67198417742714 -0.521324137349426
-4.841019135155024E-003 0.314825145465992 -1.53957228456566
-0.844690071636420 -0.636547217120848 -0.218313211676347
-0.346752728252656 0.136074096591459 1.03168009361924
1.13292918064146 -0.177339354309589 2.09561805747400
0.980098026379724 0.198293236403989 -1.26679470723402
0.790420244412153 1.52925748427791 1.43839556813256
1.20781585394617 1.95333832349852 1.15952260607444
0.191029651876844 2.49142103244761 -1.66477425835692
0.429178194362252 0.913437639789472 2.08974911142245
-19.1487750719678 -2.29673933566652 -3.47517518707122
0.974565229490240 0.559695087710406 0.726392007384105
1.98366609385914 0.539504156977728 1.22267418322827
2.30117853506673 -0.559915684925267 -0.695214712698343
-2.07923958384208 0.716114434114731 -0.905609585794746
9.876375005588774E-002 1.64163561669594 -0.612326487338342
-0.454447279777667 -2.06153952472283 1.87748000286884
-1.43838786630495 -0.330060731030659 0.934045660473898
0.339659469065358 0.398140392354900 0.872473677244346
0.162154098382315 1.564054683238135E-002 0.350685312702784
1.71335253440842 -3.08943478107806 1.53411371729263
-2.28649231498732 -0.691756456302068 0.992977123742704
-0.792182002465371 6.218403400827169E-002 1.44719229061366
-0.124516119824021 -2.37230502178142 0.785312724565919
-1.45158958323430 -0.358365961398877 -0.284140705057822
1.83387810692432 -1.23301027158065 1.78175401040996
-0.950673407690500 -0.235706281111226 1.39917538168193
6.17165936764439 -2.83056716865111 -11.0181576321300
0.159288259285714 -0.226944290774162 -1.02677887633828
0.272453607625408 0.137605187698248 -1.63254477822917
-0.633966625773553 -0.333771810755970 0.783842468670556
0.639387862625866 0.410384389020554 -0.611623418823875
0.226775920328590 -0.291809515760108 -0.384601273499717
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
10.8387314337144 -36.8887258024325 -28.6553149543801
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-36.1504414849664 -12.1491198479064 -5.08671762941150
**************************************************
Configuration num. 402
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.297407674369180
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.85676688488319 0.452063052987870 0.102599433226920
-2.593835378823061E-012 10.0315190120459 0.366546180075902
-8.067826776679762E-014 2.124473078598247E-013 13.9860953627806
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.21035161677190 1.76998414895426 0.177522429562109
3.55134305119281 1.46014217088940 5.67113776725784
1.77537560701002 4.70687304200191 1.26663333270614
3.95672898091466 3.72121200777458 3.46563151012057
9.81221377289766 10.0726652736647 4.71751274523616
3.38915303115115 1.26336794781968 12.1626018530241
1.79779658124360 3.94315985124261 8.43531090753466
3.47075979442947 4.07752188980446 10.7999853872920
1.35865086146968 7.63090783523192 14.0343516012965
4.02480554704468 6.39888408075510 5.35762047593396
1.01966705534348 9.50349575581960 2.48093456170603
3.50630554338694 9.02758492409550 4.18257210039743
1.26405426766160 6.39228872631260 7.06825118842527
2.80573750710557 7.00001906606361 11.8166485908582
0.783874994366547 9.18920187408046 8.54109959589077
3.51208414191996 9.54458502851749 9.82934202026798
5.91820665216225 1.67978789957045 13.6944013549858
8.19958191366790 2.23106988803065 4.62597829356825
6.05392212977808 4.29462485418670 1.27666409892779
9.25770217427181 4.33643842516763 3.24323176151904
6.20006795933477 2.44106541564709 6.83418756737663
8.79224790478040 1.86890382939105 12.2745457618141
5.94509816745362 4.82447131732012 9.23087520752520
8.04213172592135 4.51341252140236 11.4687693631171
5.62350711208906 7.12125573120947 13.9820631683824
8.78930636848677 6.39595532924355 5.35885707830182
5.82962153281240 9.50957567257027 2.15145935899541
8.35856174501677 9.15111255488173 3.89509072573729
6.42246774414303 6.95534172215620 7.08637840174925
8.50309176280946 7.14621095740984 12.8174793124043
6.41032209866806 9.27258329588676 9.15140468368061
8.75649710225526 9.30901857078990 11.0927279338739
0.941837077495335 1.07703782928038 1.65056588680215
3.54222707117963 2.29616847116307 4.23629349274355
1.73489154163337 3.42047978369971 14.0628457719327
4.23865145452303 4.86740941296839 4.70888974193764
5.39130521570950 3.62339333381272 2.64744762465232
2.87909809219888 4.26039037282685 2.38341368986019
1.99493218394890 1.33338969911263 6.07276881798640
9.34036511523082 2.67080794805857 5.63685319116218
9.85669627643561 0.838661128672001 7.59957779606235
3.25196824911623 3.03692729657003 12.1160595925963
0.534418769649393 2.87924131654119 7.95404238280961
3.12403133200875 5.48329101381919 11.4735777697968
5.02164784603885 3.87035343839023 10.3225691137526
2.09967587361126 3.65458767274793 10.0688833462349
2.15142230731244 1.00482963131166 13.1380315821917
9.56659954659166 2.12379583620838 13.6895714192487
2.05621294067216 6.15824698828172 0.627883033490024
3.51629897339795 7.39446966070116 4.18233183975049
1.65517396223241 8.73856354793233 1.19602721718018
3.94065948736078 9.88193342900562 5.54757011665122
4.56051997707465 9.68505809123440 3.11707699808988
1.87196956795464 9.31886160850243 3.87321265674944
2.90368348831312 6.55120199101286 6.56133041343585
0.380886417446760 5.74783753512391 5.84560672516781
3.17204880795621 3.96230224749987 7.72288256217644
3.27981878666038 7.96513335912947 10.5449402427981
0.658413737925513 7.86446224501164 7.44908508350586
3.23282309735642 0.897897175008777 10.5659955515108
4.90616305297619 9.76702264995933 9.08591805853513
2.28904294655219 9.72265292503201 8.69772628834509
2.07262212681287 8.13711031221212 12.6967264525124
9.74858630380468 7.78596205953851 13.6040898248259
6.41428453639340 0.798452704778242 1.01760474226422
8.26196689885935 2.86261365419138 3.19918827562565
6.00817336694965 3.40613019234890 13.7685024128823
8.45980029279857 5.52054455743812 4.01415312496504
0.238750881434569 4.59933497843160 1.87844665100102
7.68396995854524 4.77470891818078 1.59754071932294
6.85677333926192 2.72933160834741 5.33569678333910
4.61727250753154 1.90259445386713 6.77683678568356
7.10289040744198 1.04738135768461 7.28445750971009
8.85057591784286 3.04199645212868 11.1984631630877
6.26798402958069 3.46956717744032 8.16011670461398
9.07625759717932 5.70376267314290 12.1716834678529
1.11245984822782 5.52892673046841 8.37650394157212
7.41176603632183 5.00352398265725 9.93431228582965
7.24760523635634 1.48014278289840 12.8029784947450
4.87547463049367 0.699944022890005 12.5527651396320
5.18875468089301 5.55222882428720 0.633430865185444
8.50277596397643 7.96484335605109 5.02090864320131
5.35540866497804 8.42208178951552 0.909979412230011
8.52902818202649 0.569253827564081 4.37720907877518
9.31839075224254 9.31891171872767 2.60067793358148
6.87916728269371 8.89268269568214 3.20031686875982
7.70382981568938 6.10510045256095 6.57600594287558
5.52692935188978 6.98193305658578 5.75964124250094
5.59646209142642 5.97124191654456 8.13209164360557
8.01885550812626 8.02276229344671 11.5467999559522
6.97550770444291 8.37306277811428 7.73842607472619
9.36770712947179 0.441475147109235 11.6866599628311
0.113673907458182 8.46832979831984 9.89187428463466
7.52427218652902 10.3412582736484 9.94301543926025
7.33126084599277 7.11420603464870 13.8569307472330
4.77416944502973 7.17340998591059 12.5210391296874
6.17820388088208 8.65851537352436 10.5653740652073
8.07620567023575 1.25746697509151 7.47665236976974
0.658987074016996 3.47477840538627 3.69428791883278
0.153052148583566 6.26248716516127 7.51055051005204
3.79158366897691 3.91542534390582 3.34180849487161
4.49198900001253 1.90809407963036 0.757473605275228
2.76921794020595 3.35527876137017 13.1407409127659
8.08386290456822 5.14852218695483 0.822013592342989
6.92086975476779 4.24874622041930 12.4076920751115
5.46653015612656 6.23533452233275 10.5616799095681
==================================================
Total energy (eV)
--------------------------------------------------
-588.257879091801
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.45190700851516 0.946510475190003 0.114684424196864
-1.82099824414911 -1.92927534966260 0.171528337616626
-2.69660366102638 -1.35792245095461 -0.460937619297778
420.825769993104 -493.672725622637 316.326970551531
21.8885490656199 0.572907830787395 9.73660304410556
2.58651356323108 0.363985738309519 -2.29784632705917
-2.35384089026964 -4.24325007376245 0.158182723985132
-0.145912934133055 -1.74783165772404 -0.405563248816215
0.204436069597263 -1.45351818174095 2.17525047075221
0.297721852774880 -1.08257605965149 0.995929872375150
0.548471742668529 1.10145642721357 -3.79099660622203
2.45016458953079 1.76579525484946 1.80559417641045
14.3501604582129 3.29395104253485 -6.33301497954868
7.53996908548314 2.83687726886118 -2.26225554438665
-1.92739640975367 1.12834409734383 -0.396077748483020
-2.82863668080377 0.451224513263736 1.52506060212770
-2.81303400715763 0.198384002206562 0.172048652591565
0.821205405591609 3.68727371094354 4.21576192787288
0.132665625071389 -0.360731397231294 -2.50705761837659
-0.575189325388993 -1.58829643355211 -0.924711669955649
0.191725130977955 -0.961521002767358 3.25153683478319
-2.82795595213018 -2.34324873559552 1.41764903223864
0.579630478972410 -2.83206390701620 -0.826460733227604
-0.236368868129946 0.261515696669844 -1.96520055386125
-1.14559843676453 -1.70099175315565 -1.80286219063260
-3.59590537445092 -1.28174769991056 0.353595440463921
-0.916046091453816 -0.220644039888407 -3.04698003138966
-9.03962862631828 -7.82843939782327 -4.38917480445087
0.432193502550424 -0.556567119600830 1.81445435368427
0.771618624271466 -1.93091651483358 -1.14503572394385
3.60854664421336 0.569142598479703 1.16059856089698
0.210295553210526 5.55095225792090 -5.90114244326613
1.16745423869714 -0.775513954268219 0.747530943574080
0.629105112539240 1.89250916243304 -1.72980833276304
0.685061666930467 1.203445238002890E-002 1.13926139054776
-0.203624461193420 0.753516354551675 0.504715767551683
0.846460021903568 0.296791934072153 -1.02314324972819
-2.76608592995144 0.647467371095087 -3.04474374864987
0.211508770103207 0.108365786668218 -0.303957735818176
0.187831839435409 -0.974902729332299 -1.38016997382947
-0.784811497348134 -1.25645480425628 8.087014008415572E-002
0.490123798431163 -1.04501074271305 2.45105051056527
1.76269504920764 1.99750039700181 0.809202101817367
-1.61767211122449 1.70243677438532 1.09226010826020
-1.38462081617100 1.15550626825540 -0.278184450987003
-0.233802687229775 0.562438008391960 -0.935623670338459
9.468418710511455E-002 -0.963719661084519 0.376214554214441
0.268834663631122 0.848123221527218 -0.335594443101226
-0.524981898493955 1.30097372543283 -0.888407707528918
-0.155083083078973 0.956369870137830 -0.770585916851678
-0.138636922245649 -0.604851710494248 0.196317445680109
-0.587374405077536 -0.888429883715822 -1.05729466836963
-1.82759637654258 -0.161826102324152 -0.326600841672113
0.640446773210774 -3.900283279723511E-002 -1.52079516982965
-1.50530111961949 -0.236291523399948 -0.132891820110477
2.02545033629515 -0.199097228117093 -0.345249083895013
0.819209684360037 0.838711476340773 -0.761481049742459
-0.418385224895652 1.21593966086704 -0.894555068174003
0.363000589581993 -0.240525477520067 -0.798177297295499
-6.356417485110671E-002 -2.40682987043042 -0.509889616908475
-1.83869846401785 0.650082621991099 -0.947030729839764
2.37664520247384 -1.00786060156237 1.72320073666734
0.230621603413366 -0.971593875254925 -7.296916787051687E-002
-0.147019839261333 0.259741794540802 0.863152739318435
0.327708904575066 -1.63956524884535 1.77537036837944
1.20654937566848 2.06085577095574 -2.87845330173418
0.150167509082946 -0.572884078887523 3.02115156091255
0.313475658326473 0.810363559943350 1.15060645280722
1.10070911750158 0.747342604379087 -1.45919435892392
-2.41759182720005 -1.25778047165844 1.04736741093577
-2.71659975719683 0.120773558362609 0.394504585509435
1.78493348075692 0.576720206606831 -0.667403763545597
-0.707292735057408 1.14181204195951 -0.687311809029810
-7.813018988130656E-002 2.13448542499015 6.579451681506981E-002
-7.367414656001968E-002 0.332195022684404 -1.45567340764454
-1.27655064958205 -0.284516742875924 -0.106329454046039
-2.979890400027000E-002 -0.338356731574525 1.29544671745945
1.60859018059872 -5.171349007893090E-002 2.17456087845136
2.56534355487076 0.336646471062623 -1.85836897129637
-0.175225978676930 1.85206003783377 1.31587900871645
0.928676633457877 2.20684571893968 0.895423134935767
-0.285413674596450 1.05209234140661 -1.06342295558003
0.353298969893575 0.632093836428087 1.90369993431917
-16.2152558545311 5.29875316526346 0.263006083594515
1.15886806951496 0.227552349082013 -1.62930556302353
2.50144449490670 0.152245610624412 1.32776736394878
1.82283144442362 -0.147535383037007 -0.799727087993865
-2.11428564448750 0.307157744345530 -0.810094463107573
-1.391906349064889E-002 1.12243207065464 -1.653472579237794E-002
-0.205549592727014 -1.21091512515158 1.19169423704998
-1.60772995822362 5.540023798713505E-002 1.59096455827960
-3.945269004437679E-002 -0.413566396487662 0.109658154743109
-0.351308415589919 0.103664051516221 1.00133076292459
1.38630346805056 -3.37223805196843 1.42234474397230
-2.46406641733544 -0.735751887677188 0.893801349747311
-0.604518054493527 -2.555407294804089E-002 1.87290598316461
9.751137716768804E-002 -1.15984904107984 -1.22030420676776
-0.205604413798609 -0.472051195870293 0.123767009092876
0.332228569853579 -0.490442637149715 1.03992111331655
-11.3371865621314 -1.39679013483064 5.70985019804050
-417.748375550460 492.699409486828 -311.441509495289
3.454185749338877E-002 -5.672700099525475E-002 -1.00264775910731
0.115621938987628 -0.255748079281326 -1.66048237382168
0.598295646153986 0.599312922845099 -0.976411876926414
0.454251902555992 0.357078489695470 -0.324473013762208
0.151718944983500 -0.144682232906958 -0.382220921092860
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
93.7628943778448 38.7519160713154 3.35996266943078
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-127.104050846263 -102.828944535179 51.7249378263325
**************************************************
Configuration num. 403
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.297407674369180
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.87215933922332 0.495686969280715 0.148337049341504
-2.629870448698914E-012 10.1596538439321 0.514701718947773
-8.084790122733484E-014 2.143482630659732E-013 14.0571704034487
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.21181651087251 1.78055984929169 0.215347260227322
3.55706509086638 1.50037757639164 5.73103391235497
1.78995384036019 4.76997713030276 1.35616422232553
4.50679523743025 3.12464146263322 3.96111756742119
9.77808271648398 9.85426469549214 4.48671576232572
3.38900970792434 1.30021981786030 12.2494026486207
1.80074654960709 3.98525423153030 8.55115609980121
3.48285427068792 4.13576383033639 10.9311426518347
1.34481806706919 7.72533866406716 14.2427065600648
4.02880081165844 6.49350399248957 5.49331934067361
1.01674377306665 9.63022444120168 2.62458307596352
3.50797128176095 9.16290582287596 4.34765662602110
1.29115804785891 6.48256722193468 7.18395875102789
2.81897971722708 7.11078423592871 11.9829789784332
0.777062837393911 9.33152565456229 8.72701559347187
3.52239767583435 9.67471821218641 10.0509990718787
5.90483891644141 1.71413556272024 13.8175262382185
8.20118803338010 2.31407154706202 4.73711088315972
6.05064616178238 4.37469582321687 1.38021157170521
9.26788562057305 4.45010659976641 3.35179821105400
6.21784943243675 2.49529666296667 6.94373693277087
8.81330758359347 1.91406754041244 12.4077618346069
5.95888375408544 4.89905354564992 9.36749898781480
8.04899302480402 4.60216731565053 11.6275670078962
5.61311066140892 7.25654893269960 14.1816670547343
8.80437669947123 6.51043134565438 5.52000325562067
5.84234300553590 9.65436488469944 2.32301181915645
8.36535374159257 9.28012536497256 4.07212819789381
6.42873126199668 7.06666731542593 7.26185035670146
8.51907607085410 7.26698287120447 13.0234711975258
6.43918913671253 9.43817935014324 9.37328813249939
8.77495537077486 9.45822237673412 11.3198229871032
0.951641529473300 1.07956280991506 1.66317900838154
3.55301058409887 2.36515548478372 4.29785393546112
1.75936364411589 3.47496293483875 14.2140665281562
4.23710419761918 4.94924548535685 4.80342652098652
5.41229722549390 3.70574208974015 2.72550490812752
2.86635348483597 4.33090959781082 2.46595986293684
2.00041424251367 1.35071440906494 6.12417057202965
9.34840674312114 2.73859850661671 5.71126455089022
9.86250477355914 0.879585407240428 7.69122466802299
3.25602533504904 3.07979818621908 12.2155177299241
0.518283696385557 2.94114138770362 8.04484139687957
3.10769630290176 5.54235675933375 11.6202335561952
5.03073758183445 3.97288736076178 10.4507116553621
2.09937477194477 3.70437734187885 10.1833979409630
2.14794486355597 1.01725792464110 13.2289515444488
9.57117602497345 2.19868926513052 13.8282583423029
2.06007920061112 6.23911717927341 0.741265147155935
3.52749618572091 7.51855122684813 4.34168900340555
1.66099530717022 8.84399582268564 1.33526159874823
3.93959921988911 10.0122145908337 5.74619053828863
4.56763526839307 9.83341447463633 3.31094049141109
1.88821258397051 9.45080576522690 4.04193909087096
2.90632290309354 6.64996781001671 6.70461241599972
0.393922225672221 5.81366759522293 5.96635990980854
3.20171411057390 4.02444148544118 7.84092934993182
3.25416916648076 8.06358902862713 10.7461849698528
0.638422901630948 7.94163810115728 7.58145696910779
3.23596030477830 0.913373517323258 10.6604432962736
4.88622036249818 9.91542762751800 9.28930196881487
2.26821359428342 9.85357670981058 8.90595017238873
2.05030907133509 8.25985386383074 12.8826670381554
9.75912170373702 7.93535792807211 13.8212174243502
6.42519418737615 0.810449022859358 1.07354201072398
8.28394089490294 2.94718489068173 3.27497325272589
6.04698090065956 3.46318188944645 13.8997078076074
8.48865491892306 5.62821789513202 4.15979450158924
0.243605206883042 4.65570632773887 1.96144726657156
7.68870999082160 4.86397824545302 1.71301042973512
6.86354919992700 2.79795471978989 5.41594034260734
4.63541541680434 1.94420807080143 6.84772232814909
7.11904129066229 1.09781203432015 7.35020206250598
8.88345623643656 3.13609846063627 11.3384367854843
6.27405091527487 3.53634961965790 8.27502485668650
9.08890448716134 5.80640539681202 12.3580471984225
1.11583330345756 5.61996618431159 8.49892164623891
7.40446610267216 5.07411396504944 10.0926062042774
7.23021213761997 1.51536424239446 12.9171920928639
4.89117447983647 0.718321779473910 12.6436503052985
5.20570220144204 5.65011675606036 0.758018111025500
8.52134965381034 8.10414147674587 5.19639557950075
5.37092814151100 8.55173515705149 1.07226708088568
8.46179896144319 0.618569856677181 4.42047283627250
9.33415411486436 9.47267048667894 2.77728658767484
6.89456437542652 9.03242589791632 3.37066251625589
7.74065686012502 6.21446759965447 6.74378330572596
5.51937667044752 7.11070075000764 5.92044389331410
5.60106842169550 6.07791152208369 8.27848340939619
8.03468271283513 8.13538536397227 11.7751510612908
6.97574725291323 8.50754476782721 7.90770639363180
9.38427495423849 0.478911733176322 11.8140663763705
0.124854978401055 8.56650891757815 10.0566195736917
7.54216867026944 10.4927371940974 10.1940827907520
7.32887221361924 7.24740084309627 14.0607000755120
4.75755666463647 7.29596364152546 12.7052862571031
6.16939745256622 8.62429604658556 10.8125953060275
8.02826299835271 1.35209547007106 7.46905882460270
0.730967653492833 3.46014708079911 3.83074205172467
0.106926987322012 6.24190797945030 7.65422343586375
2.57137939349253 3.63423815204782 3.31077839492798
4.53835221114568 1.92853990432699 0.743575603662631
2.77258099466572 3.42913362848488 13.1882806408526
8.01510413727780 5.28592007377685 0.888236836151171
6.92063996627871 4.34088593664894 12.4884423331881
5.52087015039467 6.30060511982503 10.7141022892073
==================================================
Total energy (eV)
--------------------------------------------------
-717.411703697941
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.36515901976970 2.05193280258910 -0.512890157390054
-3.75818750772500 -5.06679061167898 3.10490147052402
-2.49660784964018 -1.97795318589321 -5.703849490631780E-002
25.1390660949608 26.0872614347704 -8.27888413427400
27.9609645180206 13.3904739641618 15.3423628431367
2.83868576283222 -0.236419456246204 -1.76934409031925
-1.50868810892118 -3.65011962157652 -0.424939128287527
-1.00758929340829 -0.852514042565295 -0.744008369364137
0.904993071428346 -1.38596782534791 1.40538215769465
0.921658402017110 -2.92681970819302 0.260765110267075
3.38818788714094 3.12499127700491 -5.29605695313110
2.48501778033277 0.562345885628449 2.37197686095582
10.3719827790285 4.16751930067218 -4.83368671092734
6.76966786157190 1.59000643147105 -0.928496048732174
-2.04554453704661 -0.191175295484720 -1.21828344131566
-3.95816785843099 0.352664126377209 1.48291623106217
-2.48260622500846 0.491801018470847 0.374189757406673
3.46537842057608 0.764795423995989 0.878752330713060
0.725546840109504 -0.243612063299285 -3.58695935524190
0.591145378865154 -2.36713032862950 -0.358608923235952
0.156213430024135 -0.498504773619900 3.82641229232672
-3.24609016268413 -1.69338299083251 1.01619090165331
0.395795996286279 -2.27208881833879 -1.30973834062125
0.708601592633383 0.324116935936568 -2.13532992071838
-1.00244412873905 -1.81206265749054 -1.47707354258203
-3.20765031653039 -0.713960258178165 2.892418927976176E-002
-0.952076733146490 -0.938926767136140 -2.67303958535151
-31.4217604206731 -13.5727525732463 -6.37267135420563
0.596979836831954 -8.514784550496375E-002 0.638515634041029
0.972333781443287 -2.49132170506971 -0.349804298330661
2.34779652486996 -0.491970064887072 1.35758077991317
0.226458091750005 5.04564021890835 -4.95743737455938
1.26348528154745 -0.777103609189038 0.586175503459275
-21.3710061740681 -18.1278176442853 6.77502569907551
0.317811550084438 -0.571073434276777 0.711197174255539
4.587658382809438E-002 -1.10772881412286 -5.487643108063767E-002
-0.204859057553004 -1.39756650317463 0.753878832055564
-0.232682818580949 -2.36508838452967 3.22897591434958
1.14494617087318 0.791606106155339 -0.444321186325155
-0.125070051131613 2.233103187789073E-002 -0.107192343902768
-0.944583140592180 -0.810100446680740 0.241141051833076
0.507721946154093 -1.17645351066675 2.38492542114117
1.92051080576385 1.94234273688044 0.788248504815009
-1.53271705944123 2.55245014632784 1.19433069153205
-1.32961753649693 0.839207204784007 -0.275669396995957
0.198197658291039 0.660813063758176 -0.747050061198366
0.265975591470953 -0.613306179334110 0.245955418717130
0.555263911426282 0.673517066542674 -0.342342639558531
-0.672182585579460 1.47565150324676 -0.976120851519763
-0.172519939075693 1.48033427296637 -0.773594105444488
-0.560695200916947 -0.596660547538362 0.433382890732021
-0.467225432508973 0.338372770345221 -1.20768463539037
-1.18413358672051 0.195270676778916 -0.806907045869838
1.86312403022221 -0.154140062282028 -1.46480202086697
-1.32572739971332 -0.239568869289772 -0.149974318314397
1.65934087745468 7.269591281537340E-003 -2.012771697444742E-002
-0.164934955391714 0.714987466210311 -0.214674878604403
8.153969348417500E-002 2.08453071000473 -1.83601945842788
0.530239752609100 -7.280983516563659E-003 -0.183919896196616
-5.473159084599750E-002 -2.49045492568503 -0.818396190009167
7.228473605744784E-002 0.367631903118211 -0.871703184431879
3.36780992482972 -0.862643384879341 2.19796997744927
0.479855730996843 -1.83343021215804 8.336232193934275E-002
-0.531228335091708 -6.739157299034582E-002 0.806164692758050
0.338515974847555 -1.14987069200274 1.28496680451223
1.10193236318228 2.28275814681483 -1.60705657683558
-6.328069680683247E-002 -0.246723244666325 3.58864484504985
0.423071821898903 0.812829051002629 1.30529076877255
0.835166679155488 0.714845651825888 -1.29494587801961
-2.04416197922991 -0.608935639541669 -0.410303024989194
-4.80351821801120 0.729764338642636 0.706784109903629
1.46355083583755 0.695693491148152 -1.50872582657649
-3.34351336045976 0.867554866759954 -0.996262113128431
-0.343093636791228 1.47805680926755 0.730701151559888
-7.058211711440328E-002 7.264435635977334E-004 -1.76556357693886
-1.65970429241370 -0.133712563391511 -3.988077416665015E-002
-0.643312870701610 -0.672194250503030 0.889951198967874
1.83818090353347 3.140996689535618E-002 1.90459975913316
3.28519372994570 0.441499023161312 -2.03556559592589
-0.829422887003966 2.10245816368888 1.16107808870947
0.861275853722106 2.22582047433823 0.612506800852911
-1.46390792681520 -1.84866501234399 -8.642604030481452E-003
0.276678681031442 0.511194014072080 1.74399962391248
-2.17412410221702 -5.880125057921428E-002 -0.398791464667507
-0.349042638531950 -0.403296822449685 -4.22611282472520
2.14728994717589 -4.992961119847515E-002 0.878976927707401
0.972946423722991 8.881801040167625E-002 -0.333479050911507
-1.42374233636422 0.287513309291791 -8.988294032159889E-002
3.926952572097964E-002 0.292811337186160 0.709198505033010
0.264929962874106 0.404569081035085 6.226468638105877E-002
-1.68126104703391 0.163208114949365 1.93371945016606
-0.438427875728838 -0.909337139288354 -0.562022650162480
-0.914393911376182 0.237400663951134 1.57145725624096
1.06675678926532 -3.52501141519349 1.17147133424174
-2.22879253960197 -0.804459169113812 0.631357652964061
-0.520579311220908 -9.329031467444765E-002 2.14574865134796
0.201211063225223 -0.185308988561493 -2.13694867551165
2.57346180809364 -0.104226787777130 0.687043070398597
-1.00683856668580 0.142825255357046 0.199770433625106
-7.15073068307941 -1.80488283055903 4.45575319045181
-0.551817664475290 2.91297515537834 -3.30877141312136
-4.421410911685567E-002 -3.217784508910994E-002 -0.847573789822846
3.076730040176442E-002 -0.415637173706263 -1.11140324476498
0.126548181909934 9.550312000607008E-003 0.425740391388710
-0.103992886995349 0.201442456940406 0.309060904821173
9.773358242393944E-002 -4.240843557972440E-002 -0.365608869653771
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
40.1023271866069 -105.451440814556 -61.7101710393973
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
19.6949361336184 -62.1419784315548 -21.5368531227920
**************************************************
Configuration num. 404
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.699031977475302
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.90101275458350 0.478187149465560 0.193597700413233
-2.683038049353608E-012 10.3619762661922 0.662538063672090
-8.134243372310090E-014 2.144183643627328E-013 14.1273808375390
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.21869668071734 1.80405753385666 0.249358225839061
3.56170700452330 1.51933565970569 5.79637769151336
1.80854384907331 4.85254769028476 1.44077824299623
5.04153713828438 2.61231632769388 4.39670252260273
9.79979779674640 9.70653579117090 4.31090622392004
3.39693912636644 1.32738397972176 12.3395942333736
1.80141490334018 4.03912062287094 8.66475015794819
3.49393886347156 4.19793341135368 11.0621061216879
1.32954343420040 7.86607780375763 14.4523282293307
4.03994200744077 6.60137707001516 5.62956809891777
1.01672836600868 9.82849690843155 2.76097253776835
3.52830748526849 9.34399035011687 4.51110352577043
1.33430029438277 6.61496676991618 7.29252911027248
2.84321949111338 7.25559976456381 12.1512182580487
0.769024530843017 9.52974538851598 8.91682233659698
3.52978616973407 9.84814554481163 10.2728728423161
5.90106749642270 1.71781692202587 13.9418289007244
8.21656376350408 2.35201397261446 4.84368201608120
6.06170925311637 4.44532707648647 1.47915501781075
9.29221949900061 4.52998309208940 3.45675635207815
6.24278419690051 2.52617726825013 7.06206108638357
8.84357458252672 1.92007197051239 12.5355959031079
5.98049126510853 4.96863615732536 9.49993328529825
8.06595198020105 4.67163742720071 11.7849595552689
5.61132737582507 7.40924607134230 14.3739478805021
8.82586818836075 6.60764369810339 5.67959842025513
5.86617399691728 9.82806150900998 2.48537321892208
8.34620175351034 9.40619306502514 4.23898524009556
6.44630691239727 7.18862288670304 7.44391343523584
8.54932924977025 7.38585232514939 13.2288139320767
6.48086964192255 9.62574380671002 9.58733328807773
8.80810796922869 9.62638492333409 11.5363458176937
0.967312986691172 1.08257815399580 1.67130012682909
3.52343816139289 2.38334588507004 4.36865320878357
1.78113873000097 3.54029335802411 14.3577392116267
4.23870518348547 5.03898845143285 4.89678906542748
5.44016673848577 3.77824184797896 2.79162371934021
2.85180041023332 4.40613711599469 2.55760166311788
2.01243891388845 1.36535040786260 6.17370207618245
9.36549709111950 2.76486675311422 5.79260846207803
9.88276597354963 0.864227648040156 7.78747251211035
3.26962742674614 3.12272255048341 12.3209151629746
0.510331026706566 3.02110221646943 8.13227976197749
3.09191962934302 5.61966407277423 11.7707833721038
5.04499401029199 4.06326146108089 10.5842788929872
2.10396331886077 3.77564478146241 10.2998048474919
2.14979143113652 1.03254845907510 13.3247092457656
9.59133498705759 2.22506434715396 13.9582025701040
2.07164405121171 6.34860011668211 0.853619536910670
3.53644754076694 7.67189680738376 4.49721380490227
1.66941744757938 9.00168704127092 1.47695634035077
3.94543942456328 10.1904634491030 5.93826789664352
4.57806941652294 10.0249526702266 3.50424252070499
1.90811597690766 9.64041794058910 4.20374931088154
2.92290921265818 6.77173832974775 6.84744393439543
0.405574934045513 5.91734286303751 6.08378438446919
3.23441730442635 4.09693622772818 7.95576418472725
3.23546169369704 8.20270940467864 10.9422544973069
0.615043453109983 8.08288518238125 7.71406849878576
3.24465834464913 0.907219572607279 10.7459544562162
4.87885530140144 10.1082056833292 9.50170254722289
2.26013080538943 10.0431573686843 9.12135802076742
2.02487346965151 8.41885509571299 13.0710666614896
9.78096583902203 8.07649787033990 14.0454086740383
6.44214727163259 0.786837565699060 1.12654550486359
8.32076614730333 3.00160603944756 3.34641698632179
6.08410706993514 3.49324367129381 14.0400541039449
8.53037261476056 5.72621089627437 4.30797437491841
0.261766920680941 4.74333024497583 2.03859070013109
7.69702884067097 4.94514361256644 1.82597896502615
6.86535774735420 2.84270532387729 5.49369427508888
4.65903201854461 1.96825574738989 6.91714092079271
7.13754353530598 1.10155273395773 7.41902361135379
8.92394750948628 3.19230717466795 11.4827228763769
6.29180158337984 3.58548821125851 8.39203630231037
9.11209228670750 5.88990860583633 12.5446997700626
1.11745533378621 5.73728715213633 8.62347512389418
7.41279466787221 5.13867684285462 10.2562914187381
7.23750899554370 1.51972371562219 13.0264045550624
4.90490085127763 0.711318109388262 12.7375472438498
5.23710426207443 5.75625059133806 0.882056139425062
8.54322722082676 8.24353375771985 5.36646535257818
5.39531144378269 8.70274045700055 1.22814133823988
8.40721356213544 0.615111613109767 4.45901117054885
9.36245691330208 9.63687833407158 2.95153807918135
6.92220215617007 9.18839597248011 3.54042108555600
7.78330401947389 6.32222969139384 6.91436426478382
5.51593192345694 7.24470931700409 6.08136995849730
5.61178688749872 6.18843069611362 8.42632606905396
8.05409810162853 8.25437470502373 11.9948600304528
6.98563155305298 8.65725121719455 8.08321171871611
9.41214776265070 0.457670003745509 11.9373202215866
0.132230510712464 8.72201012869695 10.2224256471147
7.56698989231548 10.6576427901119 10.4404676087964
7.32955996231353 7.38470016205607 14.2602638264970
4.74986634786522 7.43893440717458 12.8916118019380
6.18247957989957 8.62815762133907 10.9513517709677
8.08714146076072 1.39142158915034 7.49963456260764
0.731281681192912 3.46455415620350 3.96769546545346
9.72844139485469 6.71489768371521 8.17479821333638
2.42841042016724 10.0317931080680 3.28124348448374
4.58738366313901 1.92319107791947 0.682258234126486
2.77512017294110 3.53917290095054 13.2213898620918
7.96794484122670 5.38107804535593 0.962793602889457
6.91522404663696 4.42175639307426 12.5826727964673
5.58824949773950 6.34793805763182 10.8657158400261
==================================================
Total energy (eV)
--------------------------------------------------
-700.600828899140
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.23505131868900 3.94176201153490 -1.55688377377639
-4.01528803519358 -4.22140139293996 1.42217844288914
-0.315072068342946 -2.42163002656929 1.67890594139763
4.70975028322178 6.10741260953945 -5.66609507097595
40.3924477623282 9.39872616574085 22.2504037520437
2.78017598959710 -0.669809353618305 -1.67582785170059
-1.17416776877115 -2.76965254380719 -0.773551928691483
-1.50724523865253 0.364551853250737 -0.567259563461627
1.81304261348683 -2.65881214044459 0.506469441032617
1.11181980953760 -3.83853714726848 -0.658558592304676
2.07294342487545 5.17290476050366 -10.7706178657861
5.54086278760890 -1.71483417893887 5.85127751019694
2.43687314918143 3.23358829801442 -2.01979227282962
5.84769261311967 0.163629562966603 0.736200881765701
-1.79388705479194 -0.952828910768520 -2.03587066998148
-4.33789428297150 0.362129931356451 1.40040522718116
-1.12663991816935 1.06011317897225 -0.128919152705225
4.18525340255758 -1.52454340466754 -2.84855114246414
0.258954567815887 -0.474314411851583 -1.96791187720493
1.19675991054476 -2.23884127618377 -0.284462499325596
-9.245116201180861E-003 -0.572549339799187 4.40429596745126
-3.37638630544010 -1.40724837887591 0.616308818782290
0.342905712741300 -1.92071912859789 -1.49171955663021
1.57045899875841 0.250147096479494 -1.83184684983851
-0.780997323216873 -2.77748350001057 -0.820734304748469
-1.66579798632167 -0.795153317553186 -0.416462070237132
-0.932926075339801 -1.63118066953342 -2.50411995449367
-46.2143437277638 -7.76091665104989 1.40103919851414
0.365479536448022 0.538796621023514 -0.493312680594323
0.756404679044160 -2.93567930531090 0.327873691098930
1.01686155856230 -1.20607045821196 1.03824285133288
-0.109059979627418 4.01524987552020 -3.69219185157361
1.19536563160592 -1.91439437361782 1.42888918013121
-2.29606758908438 -0.727897739792768 0.105752993268296
-0.200124625080385 -1.70205887431801 -8.968294175965619E-002
-0.148564970235007 2.46671952371889 1.87632436495728
-0.188625511611916 -2.23046613715091 2.08352474801871
-0.145406609882004 0.236336028802555 -0.508966186600181
0.258733960914192 0.349003287469605 0.189601024554835
0.411803307278217 0.460360899463296 1.12940425454276
-0.888187045864866 -0.634098427186539 0.298904406045558
0.620012362972872 -1.25655185783354 1.85164192695161
2.08050671851941 1.98364887228114 0.908053250435992
-1.19163915028412 2.91437072240676 0.999010987788542
-1.27747507411824 0.720282498151416 -0.443644578622882
0.455792853025320 0.609906016336188 -0.870762833781881
0.458943091592272 -0.467847779735786 0.191749990139069
1.06020401606586 0.348588807045043 -7.209627028363515E-002
-1.38727458970141 3.16301462362473 -1.77333932568332
-0.480429511471606 2.82213679695346 -0.841139025143080
-0.881293443199032 2.434079209374602E-002 1.33194684055617
-0.748645474383108 2.853090394654988E-002 -1.34541090866463
-0.737054652694791 0.219716606960250 -1.69441258783339
5.27425071429066 1.30149240680447 -0.413527280157600
-1.18927839827967 -6.157773881292797E-002 3.491896281092777E-002
1.07115447107022 0.575338435250407 0.211410908999057
-0.883696789462424 0.549993225800199 0.242840113076670
0.518117892728688 2.93572210512836 -2.74474398540294
0.964518530013296 -0.305633387507966 0.219143645076047
-4.536578007256148E-002 -2.36529661941870 -0.592129497431610
1.43520431260522 8.715856353902578E-002 -0.705113603264682
3.52839141993537 -0.821846120495701 2.34688440877527
0.898792876879935 -2.31881304451104 8.939481892651877E-003
-1.05292152824600 -0.220882496600544 0.693323154753695
0.121206815828765 -0.816849166489310 0.854690759579336
0.861032507311077 1.92980636613708 2.992871223927180E-002
-0.303636333560573 -0.556325325744537 3.09456529672394
0.375992186721871 0.822632757177898 1.38717404388224
-0.308808008990941 0.642246780856158 -0.975640781812118
-1.46919931552946 -4.657101820420722E-003 -1.68029770853673
-4.35567578305050 1.09291050584010 1.84746735677598
1.62788183243579 0.698560113112624 -0.966671385814048
-1.52167798250705 1.84065655009826 -0.669716192425533
-0.674462780997114 1.18370915372468 1.13201006382631
-5.294579528966609E-002 -9.140466349647750E-002 -1.85925007562386
-2.03995210201568 0.156327267392635 -2.770728838243814E-002
-1.64671777653311 -0.914915616621568 0.269325561367654
1.76859732637782 7.830122035953381E-002 1.35170485465504
3.20550275341951 0.491166148489835 -1.80615286636850
-1.26614124226843 2.28532524931876 1.04871989179047
0.962532374502504 2.71020162568919 -0.214747626488942
-1.24061877851995 -2.51772641535233 0.309066046337411
0.228329127617109 0.766927203098121 1.82449073022544
-0.336749776737823 -1.86222293321596 -1.37490752870172
-7.04553233835177 -2.12294236694169 -16.1656809260858
0.553527844709174 -0.289332549788278 -0.160987909465281
0.233772466920655 0.453516457025922 0.259641409233569
-0.349775640927285 0.428295380466086 0.799878271886357
0.179463527103688 -0.543069670901045 1.35147747450719
0.928587936317661 1.98074250676084 -0.859063324969173
-1.64139835828498 -2.822576257098703E-002 1.90960497168609
-0.821129780967073 -0.942774977030395 -1.05620040745399
-1.33882553701348 0.496465894608991 1.91673352278789
1.00566535318040 -3.49673745631857 0.992719583180787
-1.68645051959402 -0.658132179044643 0.160195287108287
-0.609882901066428 -4.925782670599614E-003 2.05304899830182
0.308579797711082 0.420322285427725 -2.21254983884161
0.844487781667162 -0.822419939588422 0.518271555853493
-1.54152212528554 0.589390240143784 -0.221226008000266
0.530455532834773 -0.807469004144608 1.84430052881099
2.89002591357786 1.46851780510352 0.807947291832922
-0.265966802208575 6.610202806625795E-002 -0.492718745457197
-0.160767868485525 -0.757223264031098 -0.241420331342719
0.216298725999374 -0.306009189940317 1.31162637866055
-0.482284673538426 1.350579731197770E-002 0.756801829461206
3.574004398739623E-002 4.762313840260957E-002 -0.336476913834904
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
44.1528329254878 -184.178530784273 -71.8054958459851
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
12.7348481156406 -77.0876240100127 -14.8463195449787
**************************************************
Configuration num. 405
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.762021625127636
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.98553920512260 0.319498190895188 0.281758155419736
-2.824471764093088E-012 10.9168642668270 0.955921027263825
-8.249357318320575E-014 2.192681221840124E-013 14.2651166052419
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.22553200107662 1.86859629139709 0.308517817721756
3.55854633734075 1.52002013857004 5.92088110394355
1.84133975154525 5.05676485175701 1.61022219188292
5.98216878534446 1.69769396711577 5.12471642766003
3.256656075996251E-002 9.20231409935923 3.86724295075165
3.43283629315351 1.33995027798644 12.5134057026429
1.80358759977485 4.18127352826012 8.87241774956470
3.51112377239686 4.34672898214399 11.3071684522682
1.32361194308708 8.23977970967181 14.8709414943133
4.07984919988803 6.84539892644491 5.88301355412411
1.04724494615031 10.3745787669896 2.99286841980403
3.59472086419771 9.78870700586740 4.85871891397129
1.40815688950133 6.95412488243644 7.51042424926720
2.91505256917784 7.62056488990393 12.4998243759945
0.735054144145305 10.0451772402379 9.28094644872635
3.53442755183496 10.2875267660537 10.7224613110974
5.92558298130430 1.68047263035054 14.1831865169320
8.28707569522437 2.34544381604913 5.02781557789601
6.10191750501599 4.57967317894464 1.65786441477875
9.37871290154525 4.63442063600327 3.66997880082050
6.30383016599491 2.54999471425574 7.31352397474546
8.91325812383133 1.82235984549296 12.7961015007037
6.03781632700520 5.08709733603099 9.74692872751616
8.12755783727085 4.77372047859295 12.1000740538107
5.63217987754661 7.73208243566237 14.7586599368185
8.88086049248099 6.77917722339286 5.99526913217343
5.91159068439745 10.2318278125202 2.79388703251522
8.17108045944797 9.65573797052323 4.57638054702183
6.50392703110843 7.45349504231854 7.79124434641130
8.64680454196329 7.61426210435458 13.6341063979454
6.58678579871819 10.0458162645361 10.0128600517820
8.90155366808531 9.99996968048154 11.9558930070249
0.994959206710224 1.08055961930223 1.69835624874977
3.48722531746261 2.40718002224804 4.51367636781663
1.83411107798360 3.68760138860965 14.6285993430130
4.25515094632801 5.24893183331750 5.11526373565548
5.50918881401632 3.89702097334222 2.93598933207887
2.83587882671493 4.59529377236178 2.74023932082136
2.04130241707824 1.38812137183802 6.28812502483365
9.42595531814959 2.73345311101528 5.97250683145642
9.95271354225226 0.719895054326127 7.97240692245500
3.29359504578138 3.21376347530963 12.5572040125020
0.507810782402058 3.22596627065619 8.31489239962540
3.07906590529885 5.84857180561305 12.0541964601249
5.06600778954102 4.23634153030539 10.8347257997351
2.10579537280650 3.94913287707210 10.5269319700614
2.14783942190024 1.05745832390033 13.5166042167364
9.68194156256142 2.17833240854439 14.2168138744846
2.09356223441543 6.65256477714534 1.06965128355945
3.55719477762077 8.04606050463107 4.79594990461837
1.66297578285033 9.41738166611755 1.76006243493625
3.96388447079260 10.6300927104913 6.32853681640547
4.60802715816261 10.4967452999388 3.86803118165728
1.97911681001777 10.1318643236340 4.50086117969004
2.95471479585767 7.08495743677174 7.14263914147027
0.424540420870643 6.20507455547381 6.33216130130739
3.29405512158545 4.25770976437102 8.18209804828884
3.22626618607640 8.58950683929521 11.2888394648060
0.576490402300194 8.47560304652432 7.95941473489793
3.27940043333551 0.860736644626383 10.9047489727249
4.90286005388828 10.5625017429068 9.92153294220616
2.27082807841033 10.5314921795610 9.54361946710258
1.98382960694149 8.81624131937107 13.4402732421076
9.84382844599837 8.33188266692454 14.4966317829992
6.50017759597299 0.672400069521052 1.22610794346111
8.42850988619626 3.06420873121477 3.50396205182923
6.16689583250754 3.54186267438848 14.3278678893012
8.63848735638618 5.90559474907632 4.61363926550824
0.293716502809681 4.99738300318864 2.17401816711796
7.71090263792206 5.09775160834692 2.04380552440141
6.86424433406446 2.90627599279998 5.65991928688274
4.73145178047999 1.99621727959013 7.05210375341133
7.19004540218937 1.04917209375999 7.53565808440874
9.03614073941859 3.22725830983625 11.7673313386843
6.33716723333623 3.63578144142792 8.61116489519598
9.17938855821949 6.02390824653912 12.9204424545762
1.12357529334533 6.02470173718198 8.87275264640144
7.46662225236546 5.24952561785867 10.5773060802597
7.30582469412609 1.46471631731050 13.2295333398373
4.91430101943795 0.663531326989314 12.9254380275016
5.31789072041828 6.00374186504685 1.11501574945124
8.60709034666493 8.50959638306399 5.69750219708715
5.45900219574857 9.04242098022871 1.53434876862062
8.34328150626635 0.493563605769170 4.53186491198117
9.39983574818770 9.97524175565880 3.18563582976889
6.99234512877223 9.54327156752622 3.88184019639580
7.89533850417463 6.53600090811494 7.25394354883828
5.51802335550801 7.54241192343092 6.41473565732751
5.64832584009381 6.41634959062761 8.72515059860119
8.11285830584963 8.50705339409792 12.4011201245577
7.04179527541183 8.98994197192963 8.45553575324759
9.48852532493640 11.2174660754382 13.1126298520163
0.142476416134554 9.17001848175660 10.5665862117532
7.64499017497008 11.0072025515042 10.9545603793041
7.34641252422865 7.67604225275069 14.6462461912897
4.76086690412580 7.76383506022839 13.2719876075708
6.28742284756533 8.95383652569322 11.0408575438132
8.22828844043921 1.32008222259512 7.66435438971382
0.485306813911318 3.62302710234659 4.19872073549475
9.26612483255471 6.63226807164457 9.02305200494767
5.82668843779310 1.84151543548772 1.07663232072972
4.50354093995091 2.09353454177296 0.582489913756323
2.93423962580762 3.55569687215486 13.4103578954208
7.98697506372249 5.48419722578351 1.20925463905767
6.70052110761078 4.50036866704836 12.9245482957864
5.71297868842805 6.54649887892800 11.2267525223321
==================================================
Total energy (eV)
--------------------------------------------------
-682.145689424091
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.21482520692373 4.39879681509285 -1.05502660856589
-1.12979116083014 -1.46932842688495 -2.85861162168036
-0.386528396853882 -1.12003261805969 4.384815077461757E-002
-5.01013719569844 -4.31451139352202 -5.05540625172493
19.8115976748501 -24.6837203920874 36.4950621925630
0.773826200225681 -1.13238126852665 -2.24793561753463
-0.710905659369954 -0.675302017273445 -1.23651364511524
-2.68749660105234 2.60139622442796 -0.117203775116608
2.10417963572665 -2.31668035412648 -0.413490840299132
-0.123315899738284 -1.73507463192568 -1.27494417922292
12.3806319633730 9.92406333473370 -6.37894121677225
-0.675244609472105 -1.35808800257639 4.35247343840547
-3.22061642900879 2.48141206584420 0.793108136883069
4.48936375204747 -0.976836338307491 1.57687502486425
-0.509984613499170 -0.780142783169238 -3.08576789208787
-3.36860059142760 0.467357126340292 -0.358370219590021
2.63175429903503 -9.719593726062122E-002 -16.8576958852247
6.08814732063814 -1.89347493426063 -4.54130395527716
-0.383570503163086 1.46335040662321 -1.14619399652630
-0.124806562294576 -1.31441908461394 0.608009805385626
-0.287769811087163 0.625906883683703 6.28092755730963
-1.88159519157010 -7.134341398544734E-002 -0.779594574361943
0.496273603821613 -0.691823609551577 -1.13668141090150
-0.296062934883518 -0.579212169663412 0.140241639992715
-2.686318454909306E-002 -3.47910109622153 -0.531698172694956
1.77684572176060 -0.441561601634134 -0.276401895909383
-3.87357547112936 -4.06573739980033 0.132769501266500
3.34264095329344 5.19322671722789 14.7558845939951
0.372182843648026 1.42893291014225 -0.917479912045392
-0.575874970077177 -2.63984682942061 5.599717649234334E-002
-0.920621145836804 -1.83295186860644 -3.747683521516731E-002
-0.698451945481487 1.94995624218660 -2.07809021473075
0.494279777259759 -2.02352642974129 0.974729020034129
1.73929367141066 -1.13991939291368 1.81705915410291
-0.557846652079893 -2.20988001916183 0.291033741793734
-0.393094401062107 3.72841529857548 2.11131710383065
-5.634460731394655E-002 -1.15434386101244 9.437241226917922E-002
0.692792625251912 0.130106050603928 -1.998189989893732E-002
-1.18724088981662 0.159773309232839 0.908169525617176
0.175428818156851 1.130466692698469E-002 1.47417445474400
-0.444728287657964 -1.26676676066220 0.677499830823571
1.98421692888206 -2.57523159115470 -0.960115149518489
2.11976808206039 1.77542130601205 1.07093434150381
-0.287530512277767 2.22328332445128 0.512191551887896
-1.11220903362606 0.408376666247262 -0.625746338993583
1.17082216584427 0.416808604805388 -0.441573068725686
1.41704181827766 0.121657351348819 -0.331311093999125
0.801458935596177 -0.137882538455451 -0.456115016783049
-1.69909615911730 2.35585889016218 -1.23381027292814
0.516738543147797 2.38693622810967 0.188672053966158
-0.961491448452765 -0.277532350481304 -0.362108668370589
-0.374701965065031 0.125771905522553 -1.02565032001759
2.82643271613887 0.214651027315742 -3.89864477280969
-0.287540608291796 1.16197331370636 -1.92417529381890
0.868348387225216 -0.422886454980917 -0.953914926548487
-0.194755950286567 1.40601126902117 -0.635227548120064
-1.71056973508873 0.324404619396469 0.727188320692017
0.773275483276657 3.15719265282750 -2.31691283536925
1.84043614608390 -0.491517560711198 0.563845803220492
3.304760792732746E-002 -1.83016118296734 0.565524425170993
1.81025157741762 -0.185995711206022 0.174615971039326
2.52348660541577 -0.968190154601015 2.43673406482362
1.74412627882829 -3.13271628118576 2.926164129572489E-002
-0.943946939176351 -0.593279099802053 0.873868519357324
0.614845610049414 -0.149907402024080 -0.210354729197312
0.145286711546885 1.54895063860552 1.08280907153503
-0.177047242249970 -1.68267074215117 2.37690417051527
0.488604392896867 2.977535450651627E-002 0.334096820165666
-1.04397405481928 0.364795545055742 -0.435440062162619
-1.22421527831520 -0.818831402677224 -0.260878128737478
-1.49355402526143 3.96138866437631 3.16453169195148
1.96684739890413 0.233003515629097 -0.853188939462950
0.192652054263719 2.90317206996206 -6.439274121181582E-002
-1.47957178805341 0.427070795211466 2.04688807767834
4.693630995849996E-002 2.162382228326975E-002 -1.60321154486660
-2.43399368562948 0.654665074592142 0.107218007688746
-1.07953435062492 -1.77754543160182 8.180742145448597E-002
1.22736888644856 -7.293455047150375E-002 0.238424133612521
0.983746400291394 0.520352711687227 -0.131350645363149
-0.646548125559743 2.95237370375870 2.24723830482056
0.979317277652720 2.03526522535342 -0.696798721036229
-0.627612423632639 -1.67182162293217 -0.480308278859238
0.616230655723452 1.48108926174093 1.86196119080142
-0.798291035314677 -1.49213688371701 -1.14156673511043
-20.7836649868284 14.7339031462974 -33.2947518465450
-12.5658017544241 -0.980706161860417 -8.75462092457512
-1.72664146386566 1.00229644062080 1.31786943908910
0.892708478029275 4.766675680035818E-002 1.34133131183335
0.787658966066631 -1.87153617445658 1.88631741899701
2.10831922052366 3.34982975586870 -0.957424130800971
-1.61047044326944 -0.833227050751680 1.05555750559675
-1.42314147749622 -0.293666366533326 -1.13880650986717
-1.88074973393078 1.08207253090641 2.18709076274185
1.13995796708657 -2.82858503439077 0.405896528805037
-0.713828439607456 -0.511534867473183 -0.402021612330170
-0.919251103166805 0.213435908889787 2.03495241495995
0.296124185343308 8.297793197766293E-002 -0.822822607198842
-0.780038640833270 -1.30784789102638 -4.183026700235406E-002
-0.425307203625697 0.724978276269165 -9.910551723313282E-002
2.27455142385268 -0.231403621824577 -0.191277491097919
-3.53132380779106 2.95740859585849 13.7130137956170
1.13868414311800 -0.710471903784373 0.771132389192986
-1.19770044559217 0.591605252360392 1.74138508636583
0.992787951110170 0.646679143329795 -0.443304449483243
2.24984607119449 0.374916912711317 -0.708811034920137
-8.159038550641033E-002 -0.159174440981810 -0.428703429632176
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-69.4393890404339 -298.100571109930 -99.4157397964540
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
5.54839258692846 -117.389488109683 -15.5282407998286
**************************************************
Configuration num. 406
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.834100188063752
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.0870695136166 6.706807685045675E-002 0.365590324133454
-2.998727107885167E-012 11.5851678946171 1.24335811555555
-8.354490751398497E-014 2.232415478602349E-013 14.3982371598415
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.22211006423578 1.94944460717573 0.371839263412257
3.56051858357454 1.50016767270060 6.02142493401094
1.87325974526433 5.29547423977611 1.77109556024466
6.72609438603112 0.859144423703409 5.69016460776522
0.239121097641688 9.26754880016369 3.84744894256877
3.50361402050925 1.33057304943596 12.6663644102087
1.81124803860532 4.36316104328682 9.07001008626890
3.52584009596023 4.53300943296150 11.5399875906844
1.33856488952364 8.66365110276640 15.2721389904791
4.11586035363451 7.10528686305390 6.12820667182482
1.15338065788302 11.0687129915622 3.20945709513946
3.66432035542489 10.3020796454557 5.22442431718766
1.46534823112743 7.34648820987675 7.73224579337173
2.99759696603918 8.02787388670337 12.8411043367638
0.706284568732221 10.6654864959314 9.62496514391238
3.53771742936220 10.8060728027901 11.1563422853097
5.98361208989441 1.59470497587317 14.3527704573479
8.39542215521559 2.27481601654070 5.18831001482553
6.15620074706504 4.70445104751256 1.81840703531448
9.48291292874889 4.68680006255502 3.88100395120542
6.36193607165074 2.54622232266860 7.58530095055347
8.98999101675289 1.66381895575567 13.0452052333304
6.11812053695838 5.19800171893855 9.98016518537394
8.19107990877833 4.84413352803305 12.4050323279675
5.67462729061808 8.05427095358787 15.1327569314716
8.97133145351812 6.92856771483301 6.27595247434526
5.94021011589727 10.6764332756574 3.09799831240867
8.03729591260854 9.94919221334044 4.96308109431512
6.56312250399811 7.74139428580606 8.11049187691921
8.75069287184230 7.81934194729728 14.0347166500287
6.70501907402658 10.5196054659203 10.4316160385339
9.01632217131325 10.3990588663944 12.3566734073420
1.01634842379639 1.07764538537274 1.73243995799594
3.48058739957962 2.42106575132132 4.67746937128596
1.87577941563138 3.84070219892725 0.488489443106302
4.30097554357650 5.49994817402564 5.36169171460284
5.58294512542331 4.00796563552416 3.06827975092411
2.83791576227470 4.80516699804859 2.93691889643174
2.06497694640749 1.41885944090458 6.39759681305974
9.48122224950330 2.64125465755044 6.17255552122645
10.0353926184501 0.470093410598810 8.15358402762221
3.31756104028179 3.28554144047901 12.7752182967618
0.541660093834839 3.43960338734745 8.48307154395139
3.07520558992947 6.12788715250123 12.3365595082521
5.06803875418383 4.40735288744362 11.0702079995783
2.13579285513181 4.14460932522655 10.7549305537230
2.14358306529522 1.05307592217801 13.7008163503291
9.81566183353973 2.06102265095557 14.4675657231531
2.11368773007263 7.03248812102957 1.27025134014731
3.60009510221953 8.47649573480871 5.07971210019760
1.65222074137337 9.90228031943633 2.02846234275196
3.99746517950643 11.1451411357852 6.69772750559460
4.66142847209566 11.0375865677079 4.19797340181701
2.04551509023844 10.6974977848745 4.77805246618096
2.99849161515850 7.42672597732072 7.42453386619355
0.440992622823024 6.56712322404011 6.58526273246482
3.33356396920589 4.43074105656118 8.40186766199733
3.23894543897551 9.05730675609371 11.5985892370602
0.554318640319035 8.95935511628590 8.21604282700939
3.30437348192321 0.782493650849506 11.0449193484749
4.95112715990713 11.0761667860084 10.3316712040301
2.29520336089972 11.1006690653745 9.96634001115151
1.97393772309045 9.26032779490807 13.8185275712733
9.91593729778099 8.56251062220050 14.9545772775051
6.56807990913005 0.518275018242560 1.32564443196230
8.55774720424374 3.07577817156350 3.66420296476140
6.25179804206463 3.55179761023849 14.6306239646950
8.76551282670440 6.07274910598359 4.90030229981563
0.302022336800902 5.32398011928273 2.29722989689676
7.73989298631369 5.21164400581235 2.24233002880889
6.85617867567682 2.95792745390658 5.84167322892559
4.82110590485553 1.99455044650986 7.18130224184749
7.26666654090661 0.961563267552120 7.65004314844725
9.13554025894686 3.18422267531561 12.0376039909038
6.37896477961755 3.67374357038052 8.80772431954340
9.24103921871282 6.13595865695534 13.2715139986670
1.13942422024732 6.35508042655661 9.11792443728297
7.53891452815230 5.35310143395281 10.8926450696213
7.40931146612803 1.34898263115843 13.4167502722711
4.93048803042413 0.582555555138675 13.1270861549993
5.40846606677757 6.27274651321483 1.32628218874614
8.67745952267197 8.77187688538923 6.01812241304705
5.54631480838439 9.43055158265050 1.87127805534229
8.31300049452850 0.287267954154113 4.59899400640699
9.31037420542532 10.4288702057697 3.22899919116328
6.99078027650744 9.91554427274296 4.13411664641211
7.98692532283692 6.75202972812979 7.59086729592525
5.52915165146465 7.84939141330915 6.72029228545096
5.69415251148580 6.65109800421396 9.02277491435773
8.19326102731998 8.78551476858252 12.7809454570046
7.11877793331362 9.34530577820120 8.82017449462137
9.57149392690647 11.6380479655915 13.5881642518843
0.126831990069841 9.71435988474779 10.9125276225901
7.72755730669871 11.3813054905464 11.4557685125642
7.38019575288250 7.96699247039291 15.0314659809113
4.77763714102857 8.11400897427576 13.6544528172927
6.34129095880495 8.69409512700036 11.6285806005549
8.38579952024426 1.02646918795885 7.85321332085589
0.321910076324721 3.80482275719954 4.47303814518083
9.03329539425039 6.55721758935740 9.92011059566336
3.10415058442888 2.49651580564221 14.1042662623785
4.50465798423259 2.23325576414150 0.701671294400606
3.05871303409886 3.56497009797249 13.7337745830968
8.29856348417444 5.59004825253075 1.47342201896774
6.93403263941981 4.63585539393897 13.0434078057931
5.71771665409018 6.93751268045981 11.6454443717320
==================================================
Total energy (eV)
--------------------------------------------------
-665.104161645719
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.800379534912284 3.41921055086530 -0.935654899296659
2.89481743041802 -0.571673853695473 -1.33874681876628
0.298544453657565 0.140248813808085 0.952767364717970
-1.91937228700342 -3.14149557146548 -0.599379194296069
-0.842901354870272 -3.72088115524906 0.193450768493161
0.179903675182808 -2.30195881568217 -2.08854589335808
-0.276229522601641 0.319261420192728 -1.27357055179805
-3.30965765209718 3.50079476292975 0.667851997768461
1.29865128389586 -2.27292629796698 -1.28649642797968
-0.308341933381694 -0.182931038947489 -1.48477229992217
2.39063167082406 0.864093897130773 1.02666043293876
-0.948295106014440 -1.70283017087433 3.06165242821832
-5.44820818431781 1.36610345221899 2.61206713903724
3.63744166461501 -0.325241807009933 1.30774372806754
0.225610230606178 -0.183188026249939 -2.60859254658051
-2.60286663702247 0.448630102986131 -1.27895972578433
1.62344162912516 0.738368900670904 0.692287776634690
1.69237950155489 3.81765106757512 -4.79714217155457
0.114875820906160 2.33705588458595 -2.51968978544049
-0.767903377647887 -1.12736931056047 1.26552058786057
-2.01510689214175 1.89672143188000 -0.200097033410436
-0.754877531910427 0.690661791387637 -1.23755965415662
0.263560439128539 -0.760371123848813 -1.74972585218971
2.91107921061250 -0.474420419370350 -0.543122009957850
0.437388981511333 -2.70211483964301 1.05359553610244
2.08951643080667 -0.411939229996974 1.16765531240553
-3.10411865727379 -1.03252286221533 -1.85009836193804
15.9591829935462 2.51000111208195 13.5590652577399
0.473998418588593 0.514287004227682 -1.35073108629855
-1.82271542551319 -0.948012080163392 -0.371982892775363
-2.46999775153286 -2.93625911300700 -0.355200596416958
-0.495840065953365 0.444982190807788 -0.155799988835100
0.879277855162003 -0.515514585393342 9.238648678169165E-002
0.302410161310210 -0.772313029865381 0.854064586815827
-0.652093465780188 -2.31395756121151 5.286927767076942E-002
-0.623876877992118 4.22451623562438 2.10896360940885
-0.868116197035693 -1.10229274147049 0.941930619463072
1.266377245281794E-002 0.555153517882487 -1.01658436441144
-1.78079885661095 -5.218016016030600E-002 0.820822062122992
1.47724580215436 -0.480680816451014 1.97540740427310
-0.505402074074090 -2.07952586114728 1.03622491499303
1.57663818437410 -1.19856137529738 -2.09111816543807
2.05633862254020 1.66017606340975 1.19418798329951
0.327691973008220 1.21452220216010 -3.671752556795991E-003
0.172307410365358 0.962972960001654 -1.07543802117591
1.06647052085082 0.396216138437563 -0.483609038179250
1.25727330215852 0.413853669547566 -0.827929582897495
0.176620646938027 -0.461244321513455 -1.02876145361675
-1.70501885123192 1.38394470441479 -0.740469468386419
0.754986229819120 1.93552548071944 0.908880307372078
-0.525199960427653 -6.469469923973056E-002 -0.278833863502267
-0.565738937285841 0.159385324216516 -1.25402115288482
2.28239934091546 -0.657439355939823 -3.05718932107746
-0.804547710197201 0.865654624623878 -2.69574797347666
2.02661858109612 -0.590126826660675 -1.62469447271160
-0.885210127899139 1.89128591755177 -1.06700368064673
-1.93307757492289 0.263035705520450 0.882084382000897
0.661110382225103 2.35793315592218 -0.657599549802090
2.16956585821300 -0.823185421220011 0.380857656999644
0.153078630277915 -1.40667511222661 1.31130090061930
2.19957793286457 -0.894506987780222 1.11199172649916
1.38411299230121 -0.995449718448637 2.12413250003904
2.28493476265887 -3.25944291421800 -0.106577505153097
-0.528827875849349 -1.02219120864974 0.740337974093234
-1.81522605950148 -0.150166412735965 -1.31612065382187
0.267393362387720 1.01607562117365 1.47370803389132
-0.545119664565250 -1.57615639455767 1.41076947847330
0.604679042552102 -0.663822696840983 -0.374769356326810
-1.18490322526671 -0.252501943157168 -0.111133704176745
1.25328120592904 0.298801415919900 -1.76343997506283
0.223576762150249 -2.10407697472972 1.80645441829882
0.621543475807283 -0.697446810310233 -0.423775242959598
1.01233113095908 1.45109167256756 0.577609846594470
-1.76314491681282 0.282957173914815 2.23642814740449
0.237199900426915 0.510238157638562 -0.239976715292640
-2.55392549966370 0.654124305740795 7.024083577087870E-002
0.287345156738247 -1.46905151487409 -0.504674142110498
0.482145895244617 0.328567392792610 -0.809330482949562
-0.204801563983001 0.654672121495786 0.222849873103695
-0.217066031564735 2.97893216239942 1.55846631319544
0.742782428947866 1.08118663775048 -0.650815256605531
-0.828832473776320 0.654100235158983 -2.10352465358207
0.294235808450011 0.247834755100135 0.411596258631388
-1.59672778129005 -1.14490169901973 0.421081114303002
0.936011675260206 -0.591055365005527 2.44745518320093
-14.5593879299814 -0.728571171404552 -10.9812460728176
-2.08720069605749 1.80442108352379 0.176930054391191
1.65394249820595 -3.182700354036987E-002 1.89155865204609
1.34131120547767 -2.60892474688330 2.27332682083483
2.85628247596169 3.10416645487762 -3.904448572958531E-002
-1.53413921917837 -0.951342256817613 0.650243914907295
-1.56143900501082 0.244879491094536 -1.18689927148381
-1.76514474623721 2.00898301988838 1.45492783407447
0.674845178001423 -2.40057559619457 -8.791265027661437E-002
0.134941776463059 -0.552228430510410 -1.08207397829483
-1.21178899393888 0.354572456119365 1.62110855805984
-0.156786613925720 0.449627079499253 -1.15787840157263
-0.515352466738573 -0.654962699361674 -0.191504748452517
-0.165400690096268 1.21663499401456 -0.354843198692003
1.13709048682315 -0.329913076552383 -0.355980378036878
1.34288416701356 -1.29143870439847 3.33802527508109
-0.292450620695184 -0.298015465125536 -1.08756509230746
-0.813533276259197 1.86374575102488 0.411580881916550
-1.06458885638732 -0.671527266021895 1.47400595147668
-0.523417356275694 -0.311352674983919 1.05091772395145
0.385426092025778 1.10550918784536 -0.219648871478062
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-160.156323578443 -447.601655567037 -221.632518765150
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
18.2577606975133 -115.462355760340 -24.0582201188010
**************************************************
Configuration num. 407
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.911961531473991
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.1393587020874 -7.565857149919321E-002 0.406228331604466
-3.090987299024565E-012 11.9395094240538 1.38496057982214
-8.398271157848960E-014 2.219393609621004E-013 14.4627851104915
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.21807632525127 2.00156943913921 0.399505546572903
3.57221729870506 1.48117634538043 6.06686890551023
1.88627913463620 5.42406977105837 1.84821083799419
7.03743402195929 0.466990708427543 5.93346107100269
0.332047338898744 9.32910538048366 3.85950030452926
3.54712602474628 1.31569928977065 12.7339405687851
1.81152291169611 4.46372604385392 9.17499360445158
3.52284653597739 4.62601177229409 11.6573868023468
1.34913661887461 8.88559288822037 15.4606833831168
4.13800417163993 7.24159645174789 6.24741734716116
1.20694714944639 11.4361236850607 3.32437698247056
3.69808901340245 10.5699590133338 5.41429843354190
1.47981491265781 7.54879235534965 7.84870349094621
3.04913535860414 8.24189514888578 13.0073406288955
0.692630361275629 10.9935833114984 9.78767773112795
3.54249494502063 11.0833781657136 11.3672110686894
6.01408294275780 1.54508003890060 14.4371494802831
8.45293648451084 2.23447167736002 5.25726720992502
6.18214371291606 4.76479804035895 1.89938660619757
9.53993067516859 4.69838609830915 3.98684423057187
6.38514467979388 2.54075150826672 7.71855585037852
9.02315206467620 1.58658053778671 13.1621513794169
6.16314214486018 5.25054927248953 10.0958458813487
8.22956395841284 4.87540681001113 12.5584892934745
5.69929684305369 8.21364731732567 15.3176461392999
9.02129076755222 7.00422686573788 6.41750466937251
5.94982802370370 10.9032866305074 3.24107834031731
8.00985595169874 10.1093628884125 5.17296595530973
6.59686309537904 7.88636746165009 8.26038630384252
8.80377967540365 7.91790418721163 14.2239732761686
6.75663668431525 10.7700097833980 10.6326580078813
9.07069147976127 10.6037108084380 12.5553523648190
1.03650945073482 1.07489256262560 1.75442666173449
3.49163814093458 2.42544368219060 4.76016644394749
1.88947232307959 3.90503406490143 0.550071566746113
4.31978139462964 5.63348483727424 5.49237650484068
5.61863497805270 4.05297094325668 3.13657457758399
2.84509767971260 4.91858824733780 3.02978982910958
2.07726885065389 1.43709000729471 6.45625374328803
9.50326691570291 2.58370280222834 6.27827611513152
10.0857803122257 0.312958888639562 8.24806347527720
3.33044949485246 3.32196612090858 12.8741743309506
0.568644024311581 3.55154194965509 8.57206508350544
3.07272702223596 6.27667534484962 12.4712718688325
5.07503363140099 4.49264819353940 11.1774067049951
2.14769559309303 4.24176782230993 10.8728732476851
2.14574777167303 1.05050128576170 13.7826290824406
9.88864928872016 1.98626923894330 14.5823479422165
2.12353467781051 7.23744367077494 1.35341697851966
3.61401392960848 8.71136668110300 5.22227589547972
1.64208184161598 10.1717629730851 2.15586567105392
4.01627876762607 11.4214582346311 6.87188221750411
4.70130597074428 11.3191390592842 4.35383055628854
2.07635783282617 10.9891200239120 4.90719424435773
3.03413444216854 7.60837571080410 7.55549333024415
0.448969951661800 6.76739135067054 6.70548441257686
3.33912135642372 4.52645738759142 8.50951836209571
3.26103056983613 9.30820327228791 11.7523165471070
0.551753836363347 9.21365769783106 8.34237833068701
3.32008635147913 0.737556837409650 11.1194359094833
4.98143252734113 11.3470491759579 10.5323102961748
2.30561631654965 11.3950463169061 10.1791765564115
1.98518391843500 9.49625920316695 14.0071420241903
9.95029166292469 8.66987174142588 15.1745465463847
6.59409074677594 0.430182987921436 1.37447949133609
8.62090306621752 3.05863323314754 3.75066150499487
6.30011686721042 3.55652672962476 14.7831455767487
8.83201387203590 6.14698459587938 5.04488737064049
0.303136185266214 5.49011705835908 2.34834206643772
7.76180803940545 5.26528271721483 2.32475157867055
6.84270661544891 2.96497151213459 5.93577588251387
4.86913963346362 1.98803371605669 7.24995732874460
7.31207121725885 0.907570865812580 7.71176739120412
9.17250432974513 3.15046613435655 12.1819357972832
6.40343156799541 3.68714181245315 8.90186049325860
9.26920756938707 6.18353707145333 13.4400191328618
1.15489352509678 6.52640997287764 9.24311509370983
7.58053861432679 5.39164423789568 11.0464651008259
7.45801276705917 1.28141426825128 13.5086909139842
4.94734753482209 0.536774452386444 13.2236405967178
5.45018011939047 6.41062552983061 1.43072044817992
8.71925127462384 8.90448090249540 6.15952274365714
5.58674634102001 9.64262799884614 2.04282962329764
8.30586133909710 0.163600825476241 4.64104986907848
9.27635707223498 10.6682821893733 3.25998259031552
6.94928177711098 10.1126300568702 4.22152153630516
8.03191198395669 6.85376407819430 7.75523861811410
5.54620093940399 8.00512800166918 6.86536850668289
5.71973101662718 6.76218279747293 9.15709705142320
8.24580301923380 8.93610540535354 12.9659552335579
7.15072209103142 9.52590939623650 8.99616894731460
9.61526336979533 11.8556348014608 13.8201345397952
0.110838917196900 10.0156806195667 11.0916444261386
7.77730506954349 11.5780890048291 11.6883620703908
7.40584066305204 8.11032925083870 15.2216363186733
4.79137721885032 8.30011183405284 13.8396934627923
6.30239785849502 8.26328417705859 12.1246599038338
8.43840578573267 0.844085040025159 7.90749018881667
0.313606069145915 3.91832360576567 4.64183404645202
8.97972223201362 6.56999035567063 10.3316747239162
8.13519484812555 4.73583189668055 14.0093648431685
4.52583681858206 2.23846548395474 0.753361235478645
3.05526381603178 3.64990375190655 13.8518431186168
8.41799508547473 5.61635354798389 1.71004364887239
7.13754458840270 4.71639634538906 12.9931630891873
5.76168134050366 7.19351344254865 11.8267881617745
==================================================
Total energy (eV)
--------------------------------------------------
-648.350378117244
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.13175726963811 2.76493305740105 -1.75436998600313
3.58100761176190 -0.451873107156403 -0.400128095105926
0.378403530387539 -0.531882890683627 0.604212819604336
-1.05669455001296 -1.76187684641325 -1.56581334776771
-1.08802781904621 -0.120008663163782 -0.881913789333497
-1.30792028570752 -1.35946636595294 -0.454865798475021
0.169466645980958 0.568918508539611 -0.870856508122494
-3.00316311684433 2.33715107384632 1.95939808429956
1.03408861688955 -1.95093893878094 -1.64384091519435
-0.269671181829416 0.388039285921574 -1.28576600927838
0.377252481118065 -1.97259339237604 1.36460623974596
-0.414589965574894 -1.41090125937933 1.79162554620817
-4.85109384776634 0.774828075889247 2.99916308392245
3.17814619475409 2.845603834986766E-002 1.18328420220983
0.846899172182452 -0.310996496006112 -1.67900484456626
-2.45857488190364 0.736725876197752 -1.23386599435747
-4.005185872687619E-003 0.248581528277199 2.06246028669021
-1.57452636693983 4.38615913722252 -4.05790096556575
0.628423675038716 2.56438048411867 -3.13938627690798
-0.389918400652445 -1.46251830242056 1.70341414338213
-2.03527824192401 1.66451515912963 -3.07613408003681
0.106421660467412 0.935989761685880 -0.895915561136484
-0.164046999802138 -1.15464120807756 -2.22033254304303
11.6014176946146 -5.393832232201227E-002 -5.41213856250994
0.490025986885695 -2.38317704108056 1.56064742913125
1.74498685111635 -0.475171656088322 1.67057284112910
-3.10660579194973 0.538775573362632 -2.70179283551993
9.19296624561182 1.41585203294264 6.74190648207241
0.439158539207037 -0.122882730801587 -1.58657410297571
-2.23858823803156 0.239897927940177 -0.180989798530890
-2.13771107286912 -0.546839757126213 -1.78040633661033
-0.193967563709525 0.407980435475364 0.696581773437272
0.808347278877164 0.125037563402776 -8.410014286842303E-002
0.228694827153971 -0.556175246204907 0.373365428718370
-0.560185577088432 -1.75602941568396 0.373764917789591
-0.677571776158702 4.44688126636303 2.03807496256322
-1.11876715548351 -1.12298818719492 1.23087639694918
-0.257836363464024 0.858714256819271 -1.29353598250988
-1.65242902090965 -0.191371602937892 0.799002581994879
1.94466160033830 -0.640814505943378 2.11407432832843
-0.694805361428781 -2.09181169637884 0.835138124773009
1.37535188537081 -0.753199498370953 -0.289929306583058
1.75674522592739 1.46586753454645 1.09446043566740
0.455170327373319 1.00945129936956 -0.160301234623099
0.607067008343288 1.46247310392057 -1.34256791016882
0.675298859795232 0.613957342051475 -1.10301512973952
1.66826417968302 1.42315174096235 -0.255049708054116
-0.664529851384170 -0.537646060386616 -1.40327736067581
-1.68594239184916 1.22596573776748 -0.465346317149992
0.755121506060394 1.74212272963442 1.04949361892732
-0.465065873483025 -0.328814137592864 0.115061527813612
-0.662519091430450 0.185903185983032 -1.22418830254756
1.24328945396645 -1.17887987445091 -2.12580838612820
-1.40616523457450 0.642702824906496 -3.05105617704960
1.32794351050670 -0.678168130004272 -1.56010735062101
-1.00806922469232 2.05192631944593 -1.15074046148293
-1.92560565353577 0.219061880593603 0.853386693694354
0.676810641706184 1.89514857597822 1.884783107525600E-002
2.10069495476322 -0.998824809657446 0.262066303627640
0.276332885954881 -1.60092224252055 0.949337965100689
2.00672223019385 -1.24314047761813 1.50892763644187
0.839907188897699 -0.980121923529175 1.80812518186449
2.33740099677568 -3.28200193847940 -0.139483264752676
-0.271030321280493 -1.21119984586265 0.606919332278427
-1.83063664273167 -0.571321198358923 -1.61191616763239
0.453242130528902 1.08163916234625 1.35810361948500
0.507927753024767 -0.181456262955288 1.30896624964906
0.592725223880250 -0.671735676731967 -0.482634118353164
-1.41777392112003 -0.387343793042598 0.309420390735511
0.203949268998728 -0.580918092449532 0.419795025103671
1.51341195990190 -2.54893698384525 1.91072592260496
-0.156317620299944 -1.04467488688556 -0.216490229085943
1.77899279728503 0.561860906809320 1.39348478992886
-1.74901730244365 0.239240715145200 1.84740772952319
0.264962106031778 0.837266705367407 0.427673914093896
-2.06274803247951 1.46247180715837 1.547162546781716E-002
0.641990398176252 -0.996501288664459 -0.977246939629043
0.614926088612613 0.925733308397654 -1.21539436048485
-0.735379473585462 0.749258992911332 0.420972628001335
-9.159140908963473E-002 2.84299562874363 1.05914589885529
0.583607358135168 0.813681011664216 -0.616488680431473
-0.800929167848172 0.621816159386263 -2.28530758589637
0.101160235879084 -0.311368782719281 -0.394302818146316
-1.40622050716075 -1.22117581358183 1.21932800136723
2.87448800459184 -1.70445517057495 3.98309037576847
-5.69010357264464 -1.19362841337358 -4.06914712673561
-1.95230947354455 2.02287754361289 -0.324994999902486
1.79042249205446 -0.136444327011272 1.95359364957296
1.54111916085576 -2.79576809391202 2.53577402435006
2.59766471220637 2.63500214770021 0.150422849325474
-1.50062710103595 -1.33658024534470 0.592868319130484
-1.61813934906687 0.185824353288727 -1.37564781217035
-1.51799971135750 2.33859490377077 0.817099592814651
0.439113316962278 -2.32992798215270 0.120353664457940
0.408606407743402 -0.610124068396600 -1.39254151135591
-1.28077338274319 0.476581775752856 1.69007496738817
-1.75837386328224 -3.76216749566627 -1.21844084358959
-0.419366660733286 -4.740851404846646E-002 0.250144976315280
-0.539058944222983 1.53698596522321 -0.838719858606500
0.371450096429910 -0.530552698533731 -0.429973415398828
-0.237944053421775 -1.03301825742981 3.04373314585579
1.51989311278961 -1.08980604958103 -0.978708078173591
-0.494475838054882 -0.208333091713315 -0.315474094282092
-5.139240015818248E-003 0.158582624966551 -0.459935338449283
-10.1254506294787 -1.45578687651876 3.61309841434002
1.92195554938490 3.78953492809540 0.867795077885554
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-188.308227841534 -514.761992437877 -247.302231651713
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
23.4702666306761 -126.274254584181 -28.3988982284306
**************************************************
Configuration num. 408
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
0.989074482765275
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.4196437950688 -0.966321039581123 0.625724188858346
-3.648111086028353E-012 14.0791298095220 2.20911324140204
-8.539908031590214E-014 2.281030576563263E-013 14.8225726159662
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.18646710586034 2.20476552667056 0.534122438595216
3.65956027369978 1.38190511868707 6.35169879470652
1.93321228838666 6.21651468333992 2.33131194507030
8.31097204757327 12.6026780348785 9.14896349804788
0.768989393230527 10.1330975097445 3.97007350208417
3.74618859576215 1.12857763174251 13.1015173673762
1.91332685117271 5.10412434319508 9.78653884635251
3.51767429297862 5.22156644159019 12.3026143298488
1.39626661056370 10.2349330088914 16.5225451219663
4.31710106337021 8.09155280730984 6.96642738528103
1.47629412338263 13.5004415109265 4.07942359468615
3.81634287227466 12.2095237462392 6.46370034588362
1.48731522550877 8.71432434923708 8.59141597223050
3.38427452307221 9.59140008173910 14.0325507977170
0.736170513068715 12.9936847623289 10.8209987189663
3.58646746748003 12.7705436846502 12.5673265318161
6.24026999244474 1.17146281124317 14.8964689451169
8.70580081033489 2.06169619554951 5.65040019393766
6.33728115005053 5.16910511614549 2.36016987605391
9.68928814801887 4.81550354999415 4.53456933212215
6.43394700488979 2.52334211665827 8.34073442318625
9.33897981744764 1.14908480305414 13.7851410577055
6.39866721536545 5.48085413606742 10.7358198520195
8.48909718981571 5.07653057335244 13.3744850216232
5.84663858678533 9.12062593685730 16.3477407467736
9.31886412365835 7.47644059177149 7.22113465769622
5.95879759029432 12.3686038423223 4.03898607083627
7.95398574276264 11.0593269915936 6.31235704718973
6.77172780743412 8.66181324668546 9.07468944118360
8.96777400445518 8.58244374233148 15.3274841687542
6.91405638241616 12.2964915799235 11.7122473163753
9.35483823061562 11.7394011790523 13.7800561967415
1.17122260815136 1.07834724288603 1.84941018541358
3.52473657975208 2.32405352014966 5.22538536430226
1.92704092080859 4.25288675211989 0.889913742324818
4.40289452077949 6.74992172007716 6.27844404214795
5.78686043905790 4.35573700403414 3.45663021955007
2.86988248246376 5.68960817788841 3.48054162940855
2.13059867990617 1.43708082606294 6.82100624092946
9.66609558948253 2.06072036874500 6.90613133490135
10.3073346229157 -0.743844226041729 8.69881615809911
3.34809087441555 3.44080863084891 13.3508350126231
0.755474993266903 4.41314000441043 9.22190900746866
3.19667825091074 7.28435021275875 13.1805311683909
5.19301327610675 5.00387105600939 11.7661317267383
2.22713926160965 4.92230752515102 11.4048400370940
2.28815327503055 1.06855689038988 14.1577425664284
10.2307202622734 1.48178319598749 15.1255956361617
2.09625363038826 8.53563553679213 1.91502512416321
3.64037336711522 10.2882561773199 6.02310989140676
1.54287867191344 11.7822360754484 3.04611440379946
4.14755944858994 13.1786626236059 7.77537521914072
4.89238337388208 12.8763047692611 5.24562733429197
2.12594143664926 12.7182053300279 5.57476203500754
3.21398360325104 8.70596756249721 8.16777356658258
0.399677919440097 8.06443109021660 7.36746967284939
3.34018041019903 5.11882500509537 9.14365330071138
3.46695251416357 10.7664098698372 12.6667523241639
0.515001388060867 10.6789714504307 9.12069227824399
3.36731586552377 0.358702368087355 11.5399791091800
5.19438872598967 12.9161786449036 11.6699178758458
2.41896174199678 13.0874059168424 11.3275928885495
2.12710360912566 10.7204242072908 15.0999299149684
10.1799728323627 9.13226895474086 16.4888304737459
6.60849696925099 -0.162826430790119 1.57717656017967
8.97705518501225 2.95881342462413 4.32721658869115
6.62845569816413 3.70412138784093 15.6052743432575
9.25963385739479 6.60953709301420 5.89226012358498
0.326059988311348 6.45001711556878 2.71112582286873
8.03867614933727 5.60875552148577 2.80277732108035
6.95769690579201 2.84415815559634 6.56859688781627
5.12411741286522 1.81502592506748 7.58174525384145
7.50928016083199 0.494039652040557 8.19087011543285
9.37257085236432 2.82534450833241 13.0515443670554
6.52566763122383 3.84446816788402 9.46765429658715
9.36254845072213 6.52121345723496 14.5524916000210
1.24908205875595 7.63968272526179 9.90015723137972
7.63430459520399 5.65688618098966 11.7042657618091
7.76012834046997 0.891436218918435 13.9569315636552
5.07506250424977 0.338860075646676 13.7653519600766
5.64645915800268 7.20981501923450 1.96171340557569
8.89167727097108 9.90837209909692 6.89286269101526
5.80867022588511 10.8253530932987 2.96644015658629
8.21307937580557 -0.554159600785783 5.05162282523635
9.35886376698654 12.0206869228277 3.77219775413139
7.00456359458097 11.3298755851594 4.91158768340872
8.30297049717759 7.64161339556567 8.55617400021349
5.76646932879864 8.95820248324394 7.78325576787303
5.98022349270660 7.42326686744963 10.0773593889367
8.63012063832910 9.88029684522794 14.0418278091780
7.40596368444875 10.5776349003699 9.89621490872738
9.79326015478030 13.1544575472886 15.1327776942644
2.311745765642962E-002 11.9798433944701 12.0027566823849
8.06808175405967 12.7814786949562 13.0499465256304
7.53823145147782 8.89916581214537 16.1857984706874
4.80917097028815 9.39456463925324 14.9692963891159
10.2098351132959 7.20597120624780 9.50397422030944
8.94043276595623 1.04483806430064 9.20528278856020
4.36146867595687 4.20094953175492 8.28496673642587
0.147462477482387 7.36896492331742 12.2644462012697
9.34809452771505 5.79779890436148 14.0143328147049
3.00098355842141 4.11512874311810 2.62788040150008
3.22991124111616 3.89487344393214 14.3777571162234
8.70131983387349 4.74331086238754 2.79060044174790
6.84709566602509 5.26165399297117 13.8666654920710
0.139685507474252 3.98673605255797 3.27424657790097
==================================================
Total energy (eV)
--------------------------------------------------
-482.120812522673
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.42527266272410 0.136550418828774 -1.42207322960265
1.48510475761900 -3.38730029783478 4.55264903077131
-1.04103358028918 1.45818168775971 -1.11322757136154
-0.475390399766600 1.61669103658692 -1.52031459142030
1.10682236348692 1.96783357293592 9.414969465212697E-003
-3.70502610756951 -1.36169608818231 -0.227870512161202
2.21608438487918 1.30690106383724 1.21979764942455
2.07052213677437 0.736435116870473 1.69493631809464
-0.136515628879182 -2.77777896774234 -2.64532327486155
-8.987817837303282E-002 5.49531177541981 4.08445607922835
-0.398821170125415 -4.02674052377995 2.12230228027153
-0.464770370218067 -0.884846299446503 -2.34732245634244
1.72669129789661 1.60673602720950 1.85575603911656
0.153743896463147 1.83707673102548 0.505068356247582
0.882461268106872 0.317561224226025 0.837668277736344
0.119432082052302 -0.318501143058856 -2.02253474235777
3.09132115011699 -2.31505119914201 0.525488662842414
-2.52747801399057 -0.273845103242497 4.81653283625362
3.20273191251722 2.75021671908033 -4.08886225098771
0.403527475217540 0.944547204253054 0.306638237754762
0.872030930362305 -5.216690814013542E-002 -4.35693168184956
-0.563387479732403 2.93053907415919 -2.85660037035553
-1.17008091851015 0.785031475064409 -1.37729113250459
-8.30318478699240 -5.51929388366040 -6.40951083388981
0.788349213493420 -2.79684707580250 0.918751475529444
-0.311582917587663 0.190832621973464 1.94046246958268
0.117357748635374 -2.07964923790217 0.422628193587839
-0.310152301272742 2.06964004102143 -2.62140629850774
0.407025060255526 -1.25255070885214 0.506907740300443
-0.493506686297963 3.69411166511159 0.757514915348706
-0.692378837971257 2.21723182608794 -7.153250159573922E-002
-1.21531714590611 0.577279426605810 1.11455060535694
0.395352666897479 0.660531762341068 -1.33268408432345
0.802814638673503 3.44441719437027 -4.84117872395361
6.759699281499482E-002 -2.33724913613614 1.22000669904351
0.167366154528619 -1.63332502762431 -1.18543352247781
-2.72315528749002 -2.60279645297565 3.15715560210827
0.750533547669661 -3.06848071870006 -1.21492214739255
0.332762671580177 -0.595179909819009 1.34629684446793
-0.141776148756718 -0.244572032420216 -1.41359989451687
0.881861989356592 -2.04296525094737 0.235760122676504
0.735580175985167 2.71244827394694 0.972256240844858
-4.48998396895359 -1.72536624297276 -1.74174385967661
-0.375774155063205 -1.14947812185545 -0.476153006990907
-2.78511606742339 0.380094868224904 -0.241441539478622
0.255614982134477 0.215668768971361 0.602040439521150
1.03379916811987 1.55991522157386 0.406846233555853
0.994392499570972 -0.607117035341517 1.19224807284227
-0.993159735524740 0.817746485936051 0.693509853103849
0.593934041041313 3.35559009742619 1.13652671887675
-0.698785372743074 -1.27406226430626 0.654810939759268
-0.938395490692791 -0.772116840459703 -0.910838158261791
-0.951815110244593 -1.91142646246841 -0.357158561807776
-0.216609502317328 1.96150680892492 -2.52139599999762
-2.46205630776508 -0.696899487103961 -0.585364834119132
-0.495732353923824 1.73336892265360 0.996171429479448
5.16375178844133 -1.42299725379110 -2.74299060784398
0.388368478794731 0.720732348089876 2.38473969274195
1.69133346394081 -2.88749862040412 -0.781582610819035
1.08910593780180 -0.887801447227903 1.23027668819856
0.719346012488366 -1.10445226815209 2.21777618411775
-0.637133296897451 -0.790760918461625 0.996423153882506
2.43293081925169 -1.30873043938730 -1.02804549105442
-0.846030912207743 -0.555031268045175 -1.03089289186730
-1.13518633675726 0.917684052233732 -3.30798939794111
1.22726278009846 1.22370872429801 -1.60931320998668
-0.562468495869289 0.729658255471293 0.609609528187323
-2.226143112489156E-002 -4.070053897388102E-002 -0.455531996341487
-0.583603517267411 -0.781179728710172 0.647817549314986
1.56187590834375 -2.23911598429485 -0.118855323898342
2.61488495977129 -0.908846963659574 0.736591790175745
-2.60080873243579 -0.468410221819194 0.595558814061725
1.63034490178229 0.726905074642265 2.94654776771385
-0.181090311374511 -2.03728211427423 0.868272098640213
-0.582853571794849 -5.171024158189537E-002 -0.405513455658954
-0.623896711879944 6.73343687235031 4.10925725803712
-0.938587536369694 1.24438992281447 -2.64735661992591
2.31677467252852 -0.278070420336098 1.05721100689166
-3.22921688056175 0.137078925150610 1.96287493836764
0.423449609236331 2.47580361887671 0.990028699235078
-0.126681372540246 1.05190376637792 -0.382943011333042
-0.733776865170146 -0.489392004238594 -0.808198311288561
-0.418987872487063 0.826511787685502 -0.640724750068033
0.168631883467171 -1.97007147728481 3.26823110748776
1.79390348921032 0.362611087341513 1.43105540096404
1.82828205595375 -0.758189339694604 3.08755530291274
-0.772898132881399 1.48611386892385 -0.902680288811176
-0.152716973055767 -0.480333802640954 -0.109628730152969
1.78554672234147 -1.22153747309555 -0.287087164279394
1.88911415694693 0.720417456419369 1.65897282200573
-0.769176386947596 -1.14596979248763 -1.03011704484589
-0.500381697481153 -1.07711738665673 -1.69705644926499
-0.422860636994111 2.55792316571542 0.386930350615454
-0.841364679316745 -2.67103524432407 -1.16697405130549
-0.316704450956750 -0.165247313498840 -0.872268017178619
0.195656619897120 0.438539631044911 0.828275570968379
0.872073656457683 -0.591013313817107 0.330690243522722
-2.01224004215138 -1.22947380501563 -2.21196994696343
-3.12912834802758 1.82531733739441 2.16779232662259
-0.721305153320592 -0.906845401979620 4.200236465000192E-002
6.91797439088820 0.691851582756772 0.920603593510639
-0.796624910458150 2.99764434310655 0.496587808815823
-6.457879040793742E-002 -1.56466962378136 -2.11826856363975
-2.70980997026042 2.15265067202315 -1.40071184179929
2.03238500734189 -0.723524205211839 0.210597390590258
-1.09244386872237 0.151402730419968 0.694315419398844
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-267.771983002575 -808.284755886788 -327.094882660633
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
73.6499379786891 -178.464629438466 -30.2510977628523
**************************************************
Configuration num. 409
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
1.01828296034410
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.4590753894443 -1.10826155770185 0.659300844730806
-3.736902951355761E-012 14.4190437157283 2.34133662199950
-8.571446157315860E-014 2.327606712294291E-013 14.8773128025126
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.16690659215934 2.22553668835180 0.553531992436032
3.66376484714852 1.36063051435537 6.41345735732673
1.91494623678339 6.33825871377601 2.40865061380128
8.45542844833707 12.6867524040964 9.39579619591602
0.825841885494870 10.3166447273879 3.99912886856339
3.76176415330921 1.08962247633252 13.1642387747011
1.95705580593595 5.20433746245640 9.89337170839778
3.53092768794208 5.31045106269381 12.4002384055558
1.40376915071269 10.4461067503518 16.6842489353766
4.34561211471320 8.22834894080591 7.10013163820810
1.51665494972952 13.8153597201039 4.21125303667216
3.82695125859368 12.4781089787007 6.60766010925422
1.48301383693188 8.89016383215323 8.72064879190551
3.43516097624012 9.81513791800097 14.2002959811232
0.758170827666804 13.3030414333103 11.0004877275641
3.59854207524059 13.0399321010944 12.7502394570966
6.29064746643044 1.08819104781889 14.9632721617771
8.73668339267699 2.03873054981480 5.72191071942910
6.36438883870443 5.23669138331432 2.43770579489753
9.70914078489601 4.83531665988245 4.61695904956939
6.43321756223057 2.53146377857496 8.41479351545282
9.39815394530520 1.08867444003472 13.8688985664033
6.42672983319630 5.50862819305887 10.8362944318855
8.49503123356635 5.09705475337721 13.4975573466399
5.86969263431048 9.26158845550303 16.5049535859265
9.33675536772334 7.54798688948882 7.34804910266891
5.95898130501770 12.6060331674377 4.16555190682516
7.94902428183042 11.2258490832820 6.46414549155962
6.78756466363191 8.76126946125761 9.20991808832733
8.97919180493484 8.69355820268678 15.5109161193402
6.91523327116398 12.5475935881633 11.8824452243279
9.39194662857633 11.9119593844780 13.9732380297993
1.19126027476614 1.07410914884506 1.85468556218360
3.52340974243727 2.31408840984997 5.26780054158027
1.92337437793485 4.30510148116381 0.958092898783467
4.42597900481616 6.94533118558697 6.40637999360592
5.80770128490821 4.39448912376187 3.50411410973051
2.87858568818876 5.82072675773695 3.54386453308384
2.14326169006058 1.41487859975557 6.87596650155985
9.69302349493309 1.95184551116781 6.98410402935705
10.3634364028053 -0.933203265932200 8.73993224199297
3.35422897207911 3.46112120760768 13.4309666585625
0.771083683041062 4.56122201131952 9.32937746818111
3.22473342671828 7.44166363984505 13.3032055855416
5.20869838632513 5.09058560715836 11.8493706218873
2.21316290889305 5.05331846033470 11.4760594335213
2.32452052875930 1.07856219690688 14.2181140711487
10.2912110061352 1.39900514748358 15.2118842145827
2.07986849073561 8.76138880493573 2.02546928981698
3.63737871197765 10.5682511582301 6.14869543123511
1.51679676884170 12.0397156363895 3.20693352577396
4.15913516027858 13.4716165312091 7.90024965342644
4.91605858049741 13.1063919329908 5.38438196927212
2.11982365203235 13.0004522405506 5.65997329582912
3.22606703172858 8.88126923480632 8.24325045347467
0.366492734487851 8.28601831775563 7.46629095251065
3.33865577286126 5.21256005689578 9.23117426273048
3.51393587571148 10.9993942170292 12.8249440076653
0.504262878088404 10.9051806564170 9.23958421751547
3.39704644206092 0.283571806860738 11.6043378323659
5.23108357858540 13.1535309977442 11.8533865167411
2.42878848138412 13.3423023514314 11.5049953761853
2.16160419137534 10.8927827702932 15.2636963044969
10.2151905298565 9.19326782747532 16.7067808702733
6.60707367331435 -0.254705996350337 1.58304787515424
9.00919335494542 2.94471354241608 4.42700888049691
6.67904023970934 3.75005523313594 15.7099468007914
9.31912074497313 6.70803705341551 6.04886880311892
0.342763356786776 6.58775756616835 2.78698807968967
8.10356887188706 5.65681435753575 2.87504497306106
6.98044322992002 2.82386930509522 6.68111324181697
5.15389518584068 1.77042065522201 7.63358676550925
7.52391381100276 0.431561896746853 8.28670281571813
9.41040340667248 2.75821279559871 13.1924621741648
6.53254062034390 3.86641173886768 9.55439664969075
9.37408172391223 6.59706398584628 14.7502575318860
1.26039932571081 7.82501359152299 9.97178063481694
7.63897410630827 5.69599515447216 11.7941198299942
7.78946177096049 0.834550976479669 14.0343759051460
5.09860285556222 0.341020163014335 13.8496720535478
5.67073864579405 7.34535833927392 2.03645610878350
8.90138924712523 10.0915023693531 6.99513270703849
5.84165329738646 10.9991614678099 3.10256213022913
8.19704580826307 -0.672225496300004 5.12746909410680
9.39114737411195 12.2324990942115 3.87613957002101
7.06320732495044 11.5207929241970 5.08163136986974
8.34124497136806 7.79462199828081 8.63762438690002
5.80278340172899 9.10518610599372 7.93580992731279
6.03672613869977 7.51543097960825 10.2369031062049
8.70079716748639 10.0380470832571 14.2238011781789
7.45253862969770 10.7279520899991 10.0269028723239
9.80755487298961 13.3586563077746 15.3244992575806
2.376522479218540E-002 12.3273180983641 12.1286857932900
8.12296288303540 12.9783918633496 13.2639858572262
7.53854497758644 9.00138808250193 16.3321114432339
4.81394185976713 9.56911391863118 15.1597622792504
1.29013148014835 7.44239741391713 11.4377454473916
8.63832865609065 1.46279129083871 9.40734729230966
5.52141845625751 4.28663563027507 9.54951020678447
0.280468425784093 7.28916611328531 12.4946868028778
7.46277670878954 11.3821897429558 14.8249498203454
2.35899460905060 4.78825779100561 3.19177841363952
3.41038976282458 4.04136166579838 14.2892563806845
8.45463698280065 4.56102859048735 2.94857582999389
7.63990401823582 5.49610070970435 13.8111128814294
9.21280432784691 2.35395582750149 2.49806499905615
==================================================
Total energy (eV)
--------------------------------------------------
-447.409672279002
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
3.39552984261596 0.855856575242662 -0.269674653071894
1.76100099940520 -2.19175178404706 3.58975287275012
-1.39219129195031 2.27117817794889 -2.90215758849325
-0.906865543439077 1.02748279512979 -1.29970518305941
0.910679589092173 2.00553305319013 0.966850848829245
-3.73185667725299 -1.39157542186836 -7.626950351076836E-002
2.68898934541164 2.06523525116907 0.499839306659237
0.926178875665720 0.424250317508405 0.986171267050000
-0.261744964410231 -2.78198770972210 -3.82339766584639
-0.337858576282155 7.51868075501844 5.88480169662858
-0.586585555476297 -3.60945535066375 2.15271421340144
-0.371689153316791 -1.09174524491945 -2.32499624589871
-0.901378863288388 0.966740422179353 -0.182432416790244
-0.506175377904871 2.08828134862259 0.376868171215723
0.918375055183733 0.904506310797550 4.193309905892535E-002
0.209026802189579 -0.426737390759873 -1.80280877433741
2.69916319835842 -2.17979491756757 0.577434257787087
-1.99078746965620 -0.454738895334077 4.73830484636837
3.53875538381536 3.19844772565808 -4.17233917666609
-0.574930648704746 1.10329926404389 0.222452308340415
0.632354211258364 -3.33236636690453 -7.05786424273012
-1.33880312838716 2.79528339152122 -2.42182507683395
-0.718980449865692 3.62363322581267 6.783056353457284E-002
24.5595058859693 -8.60488082305822 -8.80140245424177
0.631803497874669 -3.04089141331350 1.08943863709072
1.52611130014488 0.242041273628510 4.05060648884230
0.822257348099591 -2.87162224875661 0.787710476491666
-0.240180963837895 2.24677553144862 -2.21010024408507
1.51365226311839 -1.49949961251611 8.348848536379588E-002
0.504548013044739 0.480360853009390 0.707112629216854
-0.429041945741789 2.33580324797524 -0.124995833532096
-1.20305942085785 1.40374505481424 0.988477661419138
0.317085856998884 -3.536182314575410E-002 -1.38206294172067
0.996832665395007 2.32355289371085 -3.82227954635914
-0.820950360003822 -1.88919998587787 0.327358223715188
0.496063083367834 -3.86861540624579 -2.90579602862635
-2.64129008635904 -2.75741721907052 3.28246914689881
-0.874916824811226 -3.56596482124963 -8.656683131637492E-002
-4.517450256410115E-002 -0.621594701497440 1.52673084181206
-0.370965476175221 -0.375394675927236 -1.46788494043731
1.04253484227293 -2.35517393236234 0.191614520633753
0.998163330037219 3.20510012876992 -0.387751124310945
-5.20053845684523 -2.30158206867282 -2.05012267961056
-0.432243279416477 -1.35050410403535 -0.662537800366027
-2.78389860956966 0.221629720731242 -0.309071218063272
0.997440110583772 8.754925455162611E-002 2.81398364026278
1.03428199006943 1.35261963834546 0.113824581626380
0.335199675507452 -0.642951867586514 0.831283279700180
-1.00582222870367 0.988439629823801 1.04928281317645
0.578930640525943 3.57446406630320 1.31099563194430
-0.621391934456444 -1.58201798452077 0.383213075515555
-1.07724530234164 -0.981425247975568 -1.03583433415425
-0.943383702681568 -1.83193479075965 -0.358927951689937
2.291076357470585E-002 2.18867393631249 -2.36697017632137
-2.28209972023715 -0.528595449804345 -0.393132347922060
0.944688775475172 2.07083490563429 0.621757515051170
3.04069083291217 -0.204055648352020 -1.16452760867704
0.340092790558610 0.648564597350268 2.53061647100310
1.90178685958705 -2.21573568948869 -0.498833496651320
1.06393373450679 -0.814697261193061 1.19025953579111
0.616786111317882 -1.10835662267345 2.13070041123542
-0.468592441446574 -0.628504854519363 0.993789805325686
2.36010651546171 -1.25219961894807 -1.12296188607285
-0.718938984370888 -8.702430667422421E-002 -1.06042837946094
-1.03504648252161 0.734161858116805 -3.26461878477539
0.902779698352022 1.72811066298751 -2.28559370076412
-0.187834641224575 0.722911166910637 0.839690201448210
-0.416239187958826 -0.427050283508556 -1.94529903821859
-0.804869639133294 -0.897441230447606 1.17274716490748
9.546034292371255E-002 -3.69186236204598 -5.323614052784941E-002
2.48986510998027 -0.645900302288918 1.07822741696765
-2.32495142256300 -0.458251035791975 0.828503922269241
0.949573342740179 1.31126042804772 3.03421331645763
-9.561471421763948E-002 -1.49001603297377 0.375306337817069
-2.97085539839116 1.75665126046429 0.554597940975600
-0.481813846624571 0.883109277449134 -1.09691872580655
0.545636274253391 -0.695680022931411 1.09082336951528
3.03124692628809 -0.758384695170669 1.27253298102828
-2.41408450551973 0.178932605485034 1.78984014777744
0.505448734825378 1.61601893535361 0.864429057032432
-0.415411796493135 1.38509917781079 -0.359970614755945
-0.531818189295962 -0.656243912663633 -0.562122126878019
-0.296278696922815 1.30023584527293 -0.297276666356655
0.402425010202807 -2.03555227428571 2.93621006483859
1.56265242510379 0.410762302938132 1.08732658474685
0.648776941931026 5.540259092514589E-002 1.95684124123968
-2.33893753450603 1.29791290765712 -0.233660808749178
-0.735336918895538 -0.465741331205166 -0.398351766183251
1.54005962754847 -0.963956000165015 -0.539723077561611
0.630891091283506 1.58070431759657 1.57466039411250
-0.431721699054158 -0.661032481266391 -0.999197823835300
-0.394892124490958 -1.36334363980302 -1.70934761724464
-0.926089756024681 1.88319097553196 1.33795933023998
-1.07358279437495 -2.30231298301242 -1.31582130793529
-0.132149351424808 0.631089418739562 -0.881704400010728
0.389945456789633 0.466136336805889 0.591726789565884
-1.08406907069362 1.12649727126740 -1.14123556273253
-1.59624504807637 -1.60808148683545 -2.07607279892187
0.946506245831219 -1.15877856639054 -0.816397051189074
0.203715638291876 -0.231452472072227 -0.533675551158673
1.19031557254867 -0.678694941646642 -0.277809025991784
2.31124921678366 1.42238030991689 1.29437360392716
-0.282904182150599 -1.98988553882854 -0.575009735365297
-1.45856924220542 3.12851878350878 -1.01209918980220
-24.2906363055194 9.86871243052163 9.38488118172086
-0.152470020219787 8.378524661910418E-002 0.783337281069701
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-258.816641206019 -846.188133240396 -327.036225854159
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
62.7150689431545 -187.113397584307 -42.1876909342405
**************************************************
Configuration num. 410
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
1.07193834198565
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.4963220878141 -1.24656933340485 0.692332376041737
-3.829858609871416E-012 14.7504040607005 2.47127961506430
-7.924847469885246E-014 2.340886551313444E-013 14.9304823160345
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.15067018573474 2.24924716193071 0.571238602082161
3.66881371707662 1.33480094256302 6.48593864420512
1.89818137435647 6.45787458268924 2.47894572258567
8.58072785458969 12.7782271339258 9.62655686405813
0.881549639572619 10.5064348941815 4.03315543565479
3.77349458654811 1.05110454650201 13.2258425504659
1.99335776267984 5.30436447701956 10.0054984395608
3.54698776473673 5.39699781517760 12.5027251889608
1.40312307734909 10.6496954163758 16.8346032204341
4.36943294100389 8.37371268881232 7.23823835873473
1.55441155329110 14.1176364017116 4.34189039390068
3.83569260939770 12.7365411067219 6.74866456768281
1.48105395810551 9.06412284194850 8.84750612440675
3.47644640073496 10.0347241507180 14.3677698127169
0.778933833309881 13.6014515950775 11.1709616609163
3.61061520252350 13.2996167076798 12.9221265942095
6.33937981538425 1.00569179237770 15.0297264948473
8.75865152771046 2.01428736683204 5.80066553666773
6.39719690111240 5.31004223603417 2.50745700745451
9.72915901761788 4.85357783939031 4.70382102283396
6.43317937479995 2.53002119039281 8.47923819041247
9.44762390049787 1.02928518823306 13.9487670083203
6.45503966658950 5.54377331191485 10.9357470188006
8.53559892320556 5.11432212583085 13.5992984723399
5.88725145238819 9.40164748830533 16.6594861868513
9.35444289899266 7.62201128355656 7.47613711303469
5.96169501900292 12.8372048529902 4.28850731823795
7.94506383937861 11.3909796006452 6.61164877013550
6.80395127000629 8.85696281525119 9.33506724779882
8.99021740044374 8.79626804987468 15.6927563279677
6.91371171701039 12.7914679137747 12.0527599413291
9.42413601172689 12.0829253615941 14.1610549723268
1.21099431761147 1.07060752179067 1.85629771692872
3.52174527201650 2.31479784494512 5.29666111555082
1.91993941474301 4.35487318131528 1.02137928762393
4.44646753205574 7.12729276488386 6.52377968811854
5.82823281751198 4.42493555751195 3.56283478913812
2.88593720042114 5.94349508991022 3.59422899986232
2.16203709317543 1.38521284587196 6.93761833866936
9.71361373864941 1.85012055491247 7.05860375925329
10.4110992234561 -1.12358864385515 8.78756866482765
3.36338537707014 3.49393543419441 13.5086142659512
0.783685713464204 4.69830963127227 9.42515270941759
3.24956349642801 7.58411882222635 13.4260516736164
5.21345500649162 5.17819230353038 11.9399033083778
2.20011214671189 5.17445154338289 11.5554041356720
2.36305211596453 1.08809911907853 14.2698312764841
10.3454452988850 1.31432828729173 15.3006408968531
2.06700973915220 8.97506809272678 2.12911689501784
3.63783134495745 10.8398032709090 6.27504438092390
1.49020548337325 12.2871746452629 3.36235151982489
4.16260309630976 13.7572788717949 8.02871828028882
4.94568265187928 13.3214530937592 5.51171541074352
2.12003443538214 13.2898204249914 5.74882511785217
3.23104410544917 9.04891111555046 8.32443187057038
0.334980500909070 8.50261100389775 7.56766592444004
3.33776586468373 5.29898712814524 9.32039796303375
3.55290435160085 11.2310478101972 12.9777570249523
0.502039576165913 11.1221153823668 9.36246173756242
3.43301365017703 0.221479304443767 11.6698715028264
5.26521604397160 13.3901674016855 12.0469115342008
2.43550011258033 13.5981391172518 11.6851721379335
2.20505984477786 11.0729640509431 15.4264410783340
10.2544316393223 9.25519607979914 16.9145218887421
6.60280219057781 -0.340269448886578 1.58607715448439
9.04360976643840 2.93827714176412 4.52846073061251
6.72125643369517 3.79670961890195 15.8074113072857
9.37810274131286 6.80096395956208 6.19463602038426
0.351450194953982 6.71945808066336 2.87306783472408
8.15392898360731 5.69943163277682 2.95565486738463
7.01277280516937 2.79673178143507 6.79438415707198
5.17926237332103 1.73070772243938 7.68619639472893
7.53765930564402 0.374710045990462 8.38775286920171
9.43711739787484 2.69110536435621 13.3254180040104
6.53303614272613 3.89725790229681 9.64147233762084
9.38856516215482 6.66981511718490 14.9390449136981
1.28127873766088 8.00635705786467 10.0434208054186
7.65163065918093 5.73982864643499 11.8891615424541
7.81306699367734 0.770669234725615 14.1180282360944
5.12934188304083 0.338298160141770 13.9289399507443
5.69451281748206 7.48419780362716 2.11213364499177
8.90728426469211 10.2672161194337 7.09534594440272
5.87535345331975 11.1702791604594 3.23000817207907
8.19217372537115 -0.788882682740728 5.20829967218349
9.42291833010180 12.4386520834852 3.98404532666662
7.12763190404224 11.7089992482998 5.25321781462734
8.37225506656034 7.94059530055732 8.72749946349592
5.83361027127788 9.24221421258398 8.08928666405595
6.09674029953937 7.60571922852358 10.3839193888994
8.76959589190781 10.1970419957154 14.4030504571361
7.50055157239799 10.8730678632266 10.1570583006764
9.82849677735057 13.5523278843645 15.5151428237174
2.538082355814981E-002 12.6624909593808 12.2619680689245
8.16869868643834 13.1652644383050 13.4705434657664
7.53799380757506 9.10134920079401 16.4710737111515
4.82229251412474 9.73820696871583 15.3472783244756
2.56004161081443 6.79761863901087 13.6993507065893
8.33072553802025 1.75179270075998 9.53283369263012
6.58682692712997 4.27807354069651 10.6903776552391
0.410820487701973 7.21268982377323 12.6880608235064
5.88167201455881 1.66246653791751 13.1091631449938
1.85582197505453 5.47717237743857 3.78182596735500
3.57273766830825 4.08212171616468 14.1992343398564
8.18177829661960 4.54014718341880 3.05072111067016
7.47070837767411 6.12316861714150 14.1197816497301
7.99438858596124 1.76160627987964 1.27908781619492
==================================================
Total energy (eV)
--------------------------------------------------
-416.635770736990
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
3.88667808686057 0.952300248287419 0.163585212196307
2.27998860614335 -0.435190980151376 1.66802804722298
-6.549033721568176E-002 2.18120436508137 -4.68230553787439
-1.35820373968858 0.582661706917964 -0.961145839390246
0.661740871065869 2.04388077940735 2.02303177730077
-2.70362257136697 -0.627540934002987 -0.705719027587164
0.977560568709681 2.17530952123215 -0.304985006134006
0.859402161282666 -1.21163043672483 -0.603312095241673
-5.200028205876968E-002 -2.76083399668639 -5.17411771860788
-0.458722283198778 8.24635457885652 6.89118490045295
-0.859655452919616 -3.08346227843028 1.93870476485727
-0.133513981140826 -1.18585889116197 -2.20545891665388
-1.13623506310910 0.702809690680131 -1.29170522820715
-1.11817686767693 2.91108449654319 0.661384942318302
0.905130849591886 1.31370864070325 4.872338301602564E-002
0.205499801963361 -0.430582557156277 -1.31781239016162
3.58004999912144 -1.62370569021353 1.15086956931351
-1.49322782815844 0.213165095389002 3.73799866338003
3.12048984396105 2.55508192230776 -3.60785571294077
-1.43929437506291 0.226129586031749 0.227007311698840
0.784506850800152 -2.10460868214078 -4.99980462680085
-1.85333345064401 2.78280469168073 -2.47310266435428
-3.34337592758826 11.8469517289791 -5.833340041935920E-002
0.888773849771113 1.90422102408232 5.935901362689964E-002
0.625606295267331 -3.03369383250767 1.18487602412359
2.00481058699892 0.584816785178248 4.47573243678418
1.43162190004937 -3.26141194290152 0.616385177075156
-2.101953280004143E-002 2.30991537983690 -1.48376352240752
1.89984689349182 -1.93021357372502 0.633165120496631
1.07389067121848 1.46244116748238 -0.417051475622984
0.183851607511784 2.53853651756459 0.191582697601485
-1.35771074972350 0.275694162643040 1.07855132688684
0.296242171901610 -0.426544166345458 -1.40212906332764
1.22525307509570 0.649535050346287 -1.92559101618884
-0.834608887540662 -1.95565591736842 -0.131907107741365
0.625250611354934 -5.44558175262541 -3.89533664200053
-2.01838796057228 -2.16688853379352 2.28019541714351
-2.78523402928071 -1.77604892334766 1.56862344444626
-0.551634998293999 -0.818684695809087 1.73457714652188
-0.439596161834657 -0.370519874659184 -1.24271362450630
0.977308267697110 -2.57570415550141 -0.119265638396282
0.391435235137757 1.33782342625971 -3.04534362118534
-5.03711928554661 -2.22574804063030 -2.06108604844526
-1.39387666201802 -3.34239917936583 0.112345073140443
-3.15593245706270 0.725223855213499 0.333824353590750
1.67408537378145 0.325680247641874 4.60422885420294
1.08350095399839 1.23622283109453 -1.446305375051952E-002
-7.660066020975861E-002 -0.729479157076707 0.651936326797094
-1.14039025582524 1.53568716263687 1.21231105297531
0.539377089564640 3.57836375894299 1.49040784934524
-0.513932060042435 -1.87986575397834 0.196528220982123
-1.19308461388501 -1.22306170203922 -1.30285466599106
-1.20221712237396 -1.50439447246947 -2.725221197415842E-002
0.226863539304297 2.12733471857393 -2.07412006610041
-1.91483142006207 -0.278338410835004 -0.439873395753612
1.14742226418205 1.82288549492242 0.635574955769573
3.66854940589175 4.605947452056048E-003 -1.78098848192821
0.324176290907527 0.646762197203327 2.61985786645655
1.85952839585837 -2.15246146568118 -0.418779823634468
0.942366821223578 -0.915445050122338 0.973973591138773
0.508808081970700 -1.10219107771171 1.86886082351969
-0.219062403553395 -0.315361710945853 0.807683669692616
2.13396229197592 -1.36036337276323 -1.05660611847964
-0.661557002678096 -0.345966406216642 -0.901478874232800
-1.15083193161704 0.246809168431713 -3.19691166563462
0.589578281881083 1.90023012330438 -0.768108801009246
5.087495560138338E-002 1.29833376639974 1.26316259334585
-0.611459176396964 -0.896540480452566 -2.88247941956224
-0.804389908721563 -0.561030549089934 1.00829403040077
-1.20590069384897 -4.27956918735622 0.105275920552765
2.29920168584012 -0.690550415942692 0.872132709013257
-2.62907285515466 -0.530508851106076 0.399187057727365
0.290626092158566 0.773191550303959 2.34726533209234
0.190737634537960 -1.87623053186473 0.326072835971406
-3.607761491880770E-002 -4.849732089408092E-002 -0.702409668162861
-0.271860984257723 1.89233802262943 -0.196069697468636
0.515602668554059 0.412039285500062 -0.265114447515294
3.53693842081804 -0.659948008399433 2.31819995018895
-1.19474086811427 -0.170358661380271 1.02895115781390
0.112893289076895 -0.993806591607729 1.78437633364158
-0.547554211848128 1.73962269451589 -0.361982064257400
-0.175161586284556 -0.883684942727504 -0.223744565469569
-0.240317473506758 1.49343296835063 0.103177862115891
0.545530659114048 -2.03840994846624 2.62271125379203
1.40932987997128 0.342742817356906 0.829453346338442
-0.427764083983029 0.670604813253434 0.738723280178793
-2.88852626955729 1.12444011145865 0.360489400216769
-1.23882377179268 -0.350808780818337 -0.865842339020358
1.51205495259570 -0.529324059442903 -0.907643633332186
1.57308786708719 0.736920389749824 1.66347624755976
-8.750315819176839E-002 -6.253820104922461E-002 -0.965983644940774
-0.358282491041307 -1.52217485674619 -1.88445868845462
-1.10924895518991 0.985047355210891 1.67864602604892
-1.10216813479993 -2.09992255463085 -1.26068665705380
-1.961046919871793E-002 0.859505309360585 -0.630754806718893
0.320936951406594 0.452952052800309 0.244497486928457
1.10768211527150 2.67636473978309 5.337721693850955E-002
-1.33346445445073 -1.60020554343348 -1.79238388928593
0.991960783277613 -8.97301449346348 -1.70239628043073
-1.69220036636875 -0.338122022066940 0.240618679702481
-0.477962201959543 0.821430206248648 -0.252018344656269
3.53251720955250 -0.929554372684871 1.71539509653535
0.256850402359528 0.107604887764405 2.41034567208133
0.178614763303763 3.28461901749578 -0.524528638485352
-0.202002168336225 -0.811526920014217 1.005304921173144E-002
-1.84911848420511 0.598986510361416 -0.435623279213549
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-275.294283479307 -877.239461359835 -319.999663344784
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
69.9586109326250 -192.366668511704 -39.1851244989849
**************************************************
Configuration num. 411
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
1.11243094860720
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.5307897340609 -1.38169805134795 0.724900056410950
-3.915577860437247E-012 15.0734181342562 2.59944762068088
-7.843393591898551E-014 2.385621637545894E-013 14.9826105172007
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.13426578147480 2.27551919606157 0.590573608104638
3.67769456168060 1.30892010591944 6.55872785600310
1.89008588663004 6.57213288153590 2.54459673466726
8.69184246223267 12.8789748100715 9.85091906490929
0.935423932718725 10.7020351002514 4.07360875402248
3.77860931275514 1.00924015753933 13.2884938372839
2.02486906721561 5.40696484097991 10.1059499540576
3.56242850558353 5.48074808922581 12.6024244123476
1.39541730544796 10.8446587694262 16.9752183855300
4.39178902815865 8.52296682812667 7.38001729923408
1.58434934248664 14.4113068197532 4.47561450791264
3.84564930814344 12.9822515672745 6.88685863438484
1.47798974697681 9.23985520923363 8.96744046058045
3.51192854879909 10.2459345072269 14.5347631782931
0.796347938946658 13.8878601078470 11.3323525961279
3.61737982062350 13.5471351305555 13.0904201875541
6.38554722924530 0.923935504566124 15.0980419865916
8.77898247582664 1.98809979711538 5.88715326274317
6.42748830985005 5.38072101934526 2.57585661070255
9.74334195887418 4.87507966861647 4.79108689586013
6.42838426741838 2.52418515287482 8.53797612262435
9.49325759850062 0.973043993979159 14.0273854130748
6.47894914806900 5.59505552931079 11.0355734701639
8.57564124082134 5.13294458213847 13.6992393451950
5.91228109316975 9.52874921297991 16.8150277345096
9.38021912993852 7.68761382930980 7.60768987572565
5.97016163447293 13.0556577750985 4.40671696733819
7.94330832509185 11.5568462588132 6.75745422345463
6.82601940105594 8.95242509869303 9.45987683893594
8.99857513868718 8.90181637857398 15.8712821387827
6.91688091688316 13.0332742040829 12.2225077743872
9.45024087188295 12.2425513880120 14.3489465772027
1.23222079671639 1.07106325465893 1.85312771234049
3.52077214669080 2.32180495470407 5.32254780059031
1.91121628134069 4.39796065096773 1.07883607378071
4.46741489219416 7.29211293591338 6.62324753276366
5.84012244779969 4.45718604706554 3.62950909151485
2.89183898792109 6.05912344099995 3.64864522087640
2.17217313212281 1.36551037342461 6.99729214479594
9.73692423438432 1.75526136593362 7.13416523409071
10.4541342757805 -1.30500133299506 8.82770725572159
3.37808118496023 3.52869374677415 13.5745303454163
0.784171140315239 4.82290201204930 9.50780004598336
3.26841516837759 7.71469320379436 13.5545904521383
5.20772534989616 5.25833657253016 12.0310355883012
2.19301024987243 5.28978704879988 11.6500621277448
2.39457734430014 1.09679993160176 14.3282062978227
10.3983524635242 1.22367002559712 15.3935812503905
2.05454854214272 9.18745125197024 2.23704432014129
3.63890744661950 11.1023285346273 6.39807811301039
1.45549285520750 12.5225743728418 3.51342527363778
4.16070999536319 14.0302285920403 8.16045448658044
4.97590164070657 13.5321499605380 5.63079513432176
2.12056150193965 13.5801386535730 5.83880673966901
3.22903639129540 9.20529448131238 8.40998048985579
0.310211897342273 8.72124789907192 7.67058046507086
3.34948596220207 5.38491081653886 9.40644035180824
3.58811454708147 11.4534755778963 13.1353359722799
0.505906877250815 11.3378762685905 9.48416196523012
3.45762442738849 0.153284175626726 11.7313755423861
5.29317275400427 13.6138565115958 12.2384819896910
2.44235596991021 13.8428468967964 11.8654122380035
2.25158932224348 11.2478326681319 15.5915109493145
10.2849358739168 9.31704080966469 17.1152773612675
6.60514702755316 -0.421751572703555 1.57868000251597
9.07555684156168 2.93800759558063 4.63046989496621
6.76142325455766 3.84409168365397 15.9090694189958
9.42955440271413 6.88831119589764 6.32131231849001
0.356234118730023 6.84390387499891 2.95729983333088
8.19378401556407 5.73238550563689 3.03192094693150
7.04206573034789 2.77347012518340 6.89787097242541
5.20243009093732 1.69838383261035 7.73595044104366
7.54778349385822 0.312080019160745 8.48890548350415
9.46547234158468 2.62122654440418 13.4522605298402
6.53323771483419 3.92919909355202 9.72618836134491
9.39433307019358 6.74350761469783 15.1207544509144
1.30164794900732 8.17651358437692 10.1131718155642
7.67487304432366 5.77358349464175 11.9983159260169
7.83604820528906 0.706964776795357 14.2064530796303
5.15215188018669 0.330567640273977 14.0068629496082
5.71137292651272 7.61974237987572 2.18086515193724
8.91271883168350 10.4384940956302 7.19552966341886
5.91123600333151 11.3422087899247 3.36146413404471
8.18630095945391 -0.906645593858353 5.28726250537956
9.44698630838067 12.6397684205468 4.09993289407582
7.18003971045907 11.8941828847352 5.43243791919561
8.38654790381741 8.08634810424699 8.82243704854848
5.86010966511627 9.37064085113619 8.23820388333519
6.15528311827457 7.69783057035288 10.5176314000795
8.83696352291807 10.3552675194804 14.5859358793347
7.54121125952501 11.0200403413771 10.2879982013507
9.84693049264860 13.7328307393734 15.7000911853576
2.940070301021007E-002 12.9868905397851 12.4038354858997
8.21379477612999 13.3451145662849 13.6623852381500
7.54050165622216 9.20851138539250 16.5998345081800
4.83397792564990 9.90795515958768 15.5204859418831
3.76088906718395 6.28503653605310 15.7520692421828
7.98661076960994 1.95503506379525 9.58314927512864
7.54451857211559 3.91099345150991 11.6711979641914
0.470318431360775 7.16788863190051 12.8617350015166
4.46275189215679 5.98981585825096 13.6856268304487
1.54658646102671 6.09808893515169 4.38693105218580
3.72773911663862 4.15258348824529 14.2056933257638
7.91480918306228 4.65163552771410 3.14683591434391
7.34759550069646 6.66623094634685 14.4129420176444
6.83083131671345 1.24880246349370 15.1028056072041
==================================================
Total energy (eV)
--------------------------------------------------
-339.201342568598
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
4.50476940714046 0.965458862657264 0.635625535940902
2.23305431883098 1.01062302024688 0.117203320445966
1.56818735048454 -0.116955779251779 -3.25089040427365
-1.68503599650048 0.129781673840109 -0.726030943146963
0.471946233439418 2.07389589432229 3.14953813838065
-3.17288763129071 -1.40247247207850 0.161409801454012
-0.601972014233978 1.50734489696833 -0.875907809531748
0.148944178261698 -1.44437554255005 -0.603247728357385
0.503630609385180 -2.74761210379564 -6.35271466842999
-0.470395550975083 7.15504347495668 6.57251253941798
-1.17016305931922 -2.31561174904319 1.49064896998838
0.161197487989664 -1.23538942814628 -2.02546670483852
-0.912050579412081 1.43767833950031 -2.23903556567128
-1.43693828484922 1.79290623599417 8.550055741231666E-002
0.967586034077111 1.83240834774103 -0.258555289157945
0.517192559790726 -0.784901451343636 -1.13144361982076
-143.965528654336 -113.185474596061 -2.10940023184251
-1.46152621171491 0.405265467464935 3.46079359875454
1.83740317554054 1.65816432094215 -3.48719867143003
-1.15670803842868 -0.352393714741396 0.133406118047191
1.43723162807669 -2.563380721650687E-002 -2.88894239067603
-2.37551991046335 2.47291683867081 -1.81239015200710
-4.28496528448730 0.354929190748065 -3.91862256231678
0.589511780763816 1.94161552791616 1.43378102129006
-0.194061421807067 -2.76188709262909 0.779190180427066
1.84620200042566 0.824731414629580 4.53196789563804
1.87280547844511 -2.97105620451411 0.250600248649383
0.514210993218381 2.10095519572780 -0.343599344280318
2.35721695652637 -1.80093581413846 0.772457570339915
1.60984096979132 1.41762434777439 -0.559696772260765
0.601458793753172 2.45581199857808 0.271324157786449
-1.27537929275889 0.453671331621730 1.13654887682588
0.256389523625508 -0.822990523541254 -1.30371335724896
1.47570403203104 -0.676016579903097 -0.355002234738336
-0.987550022692199 -2.15082341197464 -0.182679436374983
0.611516676564908 -5.13366099264047 -3.74263191955371
-1.16874756135461 -1.37485513820598 1.21651781603658
-3.18652445721904 -0.741681083040605 2.56501246202701
-0.619226392002389 -1.09894794002138 1.83575039230581
-0.425368472142007 -0.100097207621251 -1.21712624969872
1.01079214846220 -2.60239279842821 -0.182393375593753
0.547253011722344 1.25235366337148 -2.03430339026202
-3.90429261883642 -1.48725628996257 -1.55594216340699
1.287788062856868E-002 8.133415081552945E-003 0.510239282044724
-1.21814317296134 0.714626347420168 -1.45278504049983
2.11408608444120 0.719202958812380 5.37587736489374
1.18301279758324 0.951085193561158 -0.360439799981698
-0.749973131388596 -0.778712588616058 -6.986693681937246E-002
-1.46362241745281 2.21641727362229 1.48707172333830
0.560887211071529 3.93935469799432 1.62218389737183
-0.382355426439606 -2.34443049512470 -4.004420889557066E-002
-1.26653999851064 -1.45652103100060 -1.64261365539738
-1.38996695245829 -1.02973706106615 0.293722810348320
0.378975451550309 1.81440747329117 -1.69086283242519
-1.74255429357376 -9.494058932902056E-003 -0.327828945690688
1.30279934497456 1.21823068673306 0.795848956021792
4.11719019126139 -7.588488144191223E-002 -2.06901283457837
0.245076972265055 1.02519476437543 2.61677027589212
1.74846362766313 -2.11657715177176 -0.402610725846213
0.897653081572359 -0.323354413989287 1.05867301178212
8.158053110613384E-002 -1.04245504815847 1.75588846289956
-3.507147097457399E-002 0.131552983629812 0.701348238646014
1.85063360553088 -1.24241194885493 -1.07871909144586
-0.879534388004657 -0.643178232749596 -1.10261832864197
-1.34615383122729 -0.185983607652852 -3.08126768819273
0.512941666630364 2.09613318197298 -0.483480592069404
-0.307799673430701 3.03953635318628 1.38488766571551
-0.676598685582303 -1.23269825552462 -3.12605636107952
-1.14352251007663 0.119523344237074 0.347355525650497
-2.48750494694057 -3.95159914052250 0.527460215021095
2.41066778482237 -0.635040637924893 0.341835091067082
-2.81961466624608 -0.463764713944485 0.257526551570370
-0.103414478925991 0.105951362984532 1.69822400770556
0.241704909784640 -1.58309086675606 0.154317949964584
5.704036534237264E-002 0.328700499187569 0.692619909581182
-1.34196557177798 2.43061976902575 1.047608565410118E-003
0.283571112483077 -0.183202402169187 0.556696444178048
3.63775085669027 -1.83106165404012 2.30944225888795
1.99820665643609 -1.89670664195625 -1.39454144777965
0.106207007769318 1.12667015123581 0.374996865053474
-0.628296986528642 1.92077185709804 -0.540785138316027
0.164820156425784 -0.929310942454556 8.980874540348724E-002
-0.192543469514479 1.83381653881871 0.419823933265521
0.630470810675252 -1.96413489563172 2.28827998112735
1.29807099048936 0.217904914457621 0.679698266459848
-1.44566127882660 1.26421470306524 -0.724218621853456
-2.80030702861952 1.29423917023163 0.488728942782583
-1.66235099706067 -0.335450692736407 -1.10245042773673
1.49282170801866 -0.557742644376277 -0.879589296445460
1.33925546041493 0.485249753130452 1.65580688846251
0.185719508828088 0.196838265929647 -0.980466777944716
-0.335334171061981 -1.91766327626312 -2.09440384558337
-1.53106756875475 -0.169126825927845 2.16988318049995
-1.07128981222538 -1.84503240830114 -1.10784901658546
0.313485330271783 1.11172521699364 -0.461772046202026
0.770416720638847 0.304019938156333 0.557027991797731
-0.906341088811450 0.431915063338985 0.558787307221905
-1.32955252975736 -1.34985633028112 -1.57823371286087
0.115285207648788 1.28080409048385 -0.388328800414184
-1.18639832909025 -0.214160544847024 4.480604312557405E-002
-0.929448763119455 0.864541485896669 1.27780617122583
3.29386762343903 -0.159847058893675 -0.629429122926200
0.134434341704498 -0.799413631175539 1.23776958204154
2.26042773760044 2.28788349794303 -0.146348041278261
1.12227258827523 -1.30323838191684 -0.318460067315609
143.174233140891 112.455366966240 5.48843365705758
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-238.321977983166 -905.567815113667 -330.130019710156
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
106.348048839004 -204.632431191431 -38.0678282555934
**************************************************
Configuration num. 412
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
1.21062662720827
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.5632017589393 -1.51309757383745 0.755651044314466
-3.998126806004944E-012 15.3883774544919 2.72438938136505
-7.759881303681631E-014 2.338141686587475E-013 15.0329186629467
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.11882476914062 2.29442375180354 0.609858333766739
3.69423845448159 1.29424633917595 6.62589063427363
1.88479202704331 6.67926497706823 2.60172765207430
8.79301272255894 12.9824232444546 10.0673370016753
0.990142630365220 10.8910290089632 4.11800923621437
3.77407370697234 0.971464712004342 13.3491627055267
2.05838291933084 5.50544401765825 10.2045349792219
3.58586289461860 5.55644899331998 12.6921263727442
1.39145274582637 11.0297894289408 17.1073544891852
4.40860161437977 8.67944244082989 7.52372480403717
1.61083225978330 14.6950866048586 4.60403387857884
3.85162693374824 13.2215604240622 7.02240904350427
1.47611990100408 9.41748271742233 9.08202677704340
3.54703010399171 10.4562281098634 14.6966093101706
0.811847551100225 14.1696214623245 11.4855649124576
3.62208713788700 13.7890074027697 13.2572671353578
6.23887765363197 0.700432345773993 15.1639854844115
8.79570357189605 1.96459901127776 5.97448491267992
6.45835159922457 5.45110084217316 2.63885839677015
9.75509699741325 4.89134338172143 4.87744969840750
6.43178587165675 2.52161806893035 8.59644300602246
9.53101049347598 0.925777928850321 14.1062867265633
6.49818204976533 5.64540438696124 11.1218513231653
8.61185000094110 5.15137093995274 13.7982272862041
5.93377861887114 9.64854557739926 16.9724607524202
9.40774929454315 7.75711709993274 7.73794306034523
5.98499705329792 13.2663574770922 4.52629989732225
7.94487836341770 11.7240089532019 6.90239757672429
6.84335085725174 9.05225686669072 9.58275713799157
9.00708691063712 9.00817311176260 16.0384594936462
6.91864563844140 13.2658631647313 12.3855110824242
9.47283192864623 12.3992062829500 14.5323822598242
1.24563021699452 1.06851187412360 1.84357827924269
3.52088269330280 2.32703744695705 5.34399336389505
1.90452882162421 4.43463866912063 1.13355677388361
4.48055612209025 7.43937072751323 6.71377042010907
5.83796279593973 4.48828287203451 3.68854890094715
2.89387666793018 6.16509093156434 3.71121722297243
2.18258856954036 1.34437670174026 7.05785943126471
9.75707649105484 1.65987546289387 7.20599001992886
10.4981344319218 -1.48122244270105 8.86802334845576
3.39371953594581 3.56554182417189 13.6339978352815
0.772488766273147 4.93561837701254 9.58820458722039
3.29036658150175 7.84304860201501 13.6884739977172
5.20132034677610 5.34099180025792 12.1211109198089
2.20584679125180 5.39877527422954 11.7573450123496
2.41942353972768 1.10337403334829 14.3773059174184
10.4461421167553 1.13422686905130 15.4893030581691
2.03855868784251 9.39476525140734 2.34505091980914
3.64308675409010 11.3598297247317 6.52127692236298
1.42123391333097 12.7448367506438 3.65805414083722
4.15891921133096 14.2962075639093 8.28457690348078
4.99697523670534 13.7355218626888 5.73955838005613
2.11881797780219 13.8746378956583 5.92732101441058
3.22073385709458 9.35685463181141 8.49309197168480
0.292318682326885 8.93297917667094 7.77030318296629
3.37011766510361 5.46462740754960 9.48083368243102
3.62381061813683 11.6721714809385 13.2915024825818
0.515898196490449 11.5461815974780 9.59803174101255
3.48182977885049 9.504066238030791E-002 11.7932384571265
5.31935090346779 13.8400506049409 12.4275232190831
2.44420133490669 14.0825272815867 12.0426285977854
2.29606301872283 11.4228684453016 15.7474799608165
10.3034029299539 9.37863534309264 17.3064952959762
6.60080207365645 -0.499219081169832 1.56327989052684
9.11676673026960 2.93156787373409 4.72941776501981
6.80035557562623 3.89273078029078 16.0157348079165
9.47267399998614 6.96724137765665 6.42710761181635
0.357238820439442 6.96907311446774 3.03575228678968
8.22056101732397 5.75264468249699 3.10568378069597
7.07797957866216 2.74499811368869 6.99855213282218
5.21620140372747 1.67462946438299 7.79141568655111
7.56126840958823 0.250833377502349 8.58901705454418
9.49361368140361 2.55729259321077 13.5679054381696
6.52981283220763 3.95814590654901 9.80613058726721
9.40010393276661 6.82740843016901 15.2905865790232
1.31924279326140 8.33963976316800 10.1869921454899
7.70976390172772 5.80600538032950 12.1070257842972
7.86948744003718 0.645246623795203 14.2893204846016
5.17285575400839 0.323606851475763 14.0805536880524
5.71922033939772 7.75514505730555 2.24421466372093
8.91599846920263 10.6026351654492 7.29668453199214
5.93946726927819 11.5202479090025 3.48608748422471
8.18243806624204 -1.02750237408226 5.36262746495593
9.46638392062379 12.8325435739173 4.21223717422699
7.22409871848888 12.0791895567761 5.60381332240481
8.40316249413891 8.23426649642525 8.92066457387416
5.88319053729696 9.49486999539712 8.37381441626315
6.20614337144477 7.79213781907097 10.6478217205971
8.89887074812873 10.5147321190266 14.7621929930841
7.58416414316381 11.1628444311258 10.4141819336175
9.85911310430492 13.9064397615344 15.8749838295758
2.617815565078618E-002 13.2967698804617 12.5405780042444
8.25412160168518 13.5184769787280 13.8435249697179
7.54007742719972 9.32157895521090 16.7224665723331
4.84330095189789 10.0572711647705 15.6900158765468
4.81964287728562 5.80103520215844 2.61623743918756
7.61192050887685 2.08083492651055 9.58240483882107
8.43958249660229 3.60981315113086 12.5575056244746
0.474852491965630 7.12891398565856 13.0239314251368
3.16742093270630 9.97266509325443 14.2859707830656
1.41375837811721 6.65872248998694 4.91275451217793
3.86066850447786 4.18529984699510 14.2502221314960
7.73777932809998 4.85306154154564 3.23989000926617
7.28782433241796 7.13713099455178 14.6657113025742
0.507749638561638 6.42520793601278 13.5655324796958
==================================================
Total energy (eV)
--------------------------------------------------
-334.205319113993
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
4.76094028219565 0.744422581629440 1.51813816272095
2.00729610957241 1.97122457082618 -0.628057575213852
0.552217737838883 -0.714239068942740 -0.628387075287218
-1.88008282156672 -0.292352286836968 -0.548422475632817
0.250107328230094 2.05699056722486 4.24856359508882
-3.28661065614414 -1.22360916926258 -0.674308694462989
-2.06826535330619 0.606494908520185 -0.989450432296018
-2.432228834498009E-002 1.05742729604305 0.391192385553212
1.06193569278207 -2.16416584444431 -7.65844618761194
-0.268944366244881 4.71699288356717 5.14374068126914
-1.48397411274516 -1.79654504014191 0.746456184770861
0.348549150014839 -1.32077294528606 -1.76107415910653
-0.726276573995169 2.01257177766735 -2.83710942423241
40.4324305037077 58.4408035635981 46.7293525139296
1.12880125292550 2.13546100435892 -0.391086373867286
0.770810024379973 -1.43983050024388 -1.04312419494618
6.74294403193301 -0.620908447983491 3.21146448920195
-1.53479773426885 0.392596888547662 3.75988424414775
-0.498402634018658 1.91793664135985 -3.81341537918240
6.305275274892390E-002 -0.490355883953013 0.220089972643012
0.756642378232599 0.826428379075363 -2.32516780977269
-2.79188093600703 1.45505726029762 -1.00204648663579
-2.57900002554765 0.209231355943014 -2.57402924634670
-1.06735579528030 1.17231872318168 -0.501067896720210
-1.12628164875478 -2.49997365955138 0.280788544520367
1.50640839871328 0.582762658526169 3.82498854158893
1.48808202326986 -3.76344998027202 0.267643687188884
1.14591183708420 1.72005049363065 0.975031464777739
2.55327566395656 -2.01806212483521 1.08339860612114
1.99632014684420 1.50745862341042 -0.682394497947787
0.955242900698819 2.40014280840708 0.281367623073249
-1.29449334095374 0.582559976469712 0.911663887127614
0.154304222873347 -0.673305983934330 -1.32067666366343
1.64400733359373 -1.43074144455276 0.604761560978093
-0.827562874899147 -2.29625726788360 -0.391664780044907
0.520751092531777 -3.14477136869311 -2.59986202981309
-0.890020784112755 -1.00224510053042 0.740048049425525
-1.18226321888817 3.853863243389147E-002 0.496151626431164
-0.412063049885602 -1.35433509843916 1.80141387082340
-0.392523651550364 0.310648275345303 -1.30070372001115
1.03217216013038 -2.19384073716550 -0.241853875305593
1.29281668551007 2.40939527454396 -0.917633704181732
-2.21881020658043 -0.584899492022864 -0.792557315329274
0.344783242035999 -3.27655643540979 -0.777114614184662
-1.61561074967642 0.816131290884389 -0.351081053152188
1.74408051636428 0.562923325016449 3.94940098620692
1.26482368045271 0.955652032209500 -0.364932206831917
-1.37925433558738 -0.569447858119862 -0.855806589905150
-1.36332257243296 2.16514354357102 1.56234651857518
0.607239146368095 4.45182405026322 1.72344419262409
-0.160180730672927 -2.33188579643699 -0.307382924778077
-1.28613802306752 -1.64890904640391 -1.93150816955437
-1.28206945923582 -0.331747630699128 0.386109677707360
0.640378734704310 1.08804618587457 -0.919064311032954
-1.61865849973475 0.324267289930861 -0.134295255470276
1.36209563625503 0.691809923055810 0.831618387997636
3.94409381006398 -0.167998530416293 -2.10548246864043
0.495685003544719 2.28445915037743 2.45145022545561
1.63452979378788 -2.15304997102010 -0.388154314114898
0.922652617286301 -0.153752889930016 1.19768839793850
-0.289986528043628 -0.886363919241180 1.66622678942114
0.107035067873543 0.554376226745495 0.571920910968027
1.35944474549431 -0.919017350391523 -0.314855911388625
-1.20787067192460 -0.762713162114276 -1.46723065322347
-1.40788783733263 6.432458729693596E-002 -3.31135589822993
0.544380086985649 2.47350569742541 -0.436920853367549
-0.202987977161748 2.10991476135351 0.977625678108356
-0.765590150055926 -1.13503921299184 -2.37018912645022
-1.52254146397048 0.272014367111411 8.336858787500523E-002
-3.54765438940882 -1.84203484831790 0.614915596780602
2.64025496658482 -0.461545645310266 -0.424502986688854
-3.01553312604351 -0.426594705662751 5.978582585154040E-002
-0.290771935862938 -0.910063551276088 1.06442094222717
0.121050166411842 -0.237792333777673 -0.655089530705369
-0.315999965401493 0.616954123731395 0.292436610325395
-2.21985534329225 2.32124476743691 -0.364892564095012
0.114739981906425 -0.612179115144051 1.10571183445076
2.39085994083716 -0.928592233978124 1.98764094256977
-1.61701403926436 -2.358289314838882E-003 1.52166684513494
-2.72190320597432 -0.295829813738905 -2.08617411319652
-0.209878325828497 2.00733437613157 -0.232281517893477
0.418158904608746 -0.880932120920309 0.338484945733985
-6.718468354318495E-002 2.22567863417894 0.677516428313551
0.633416366702642 -1.91674913673618 1.87337724898363
1.10265652093351 0.170073904621233 0.567540339413019
-2.35810979055886 1.99519083416569 -2.22472585079503
-2.43045716740042 1.58940594801503 0.310482941338515
-2.00788937249959 -0.320025151300907 -1.26297699815925
1.36060856868301 -0.194521829832063 -1.19028657618960
1.15595912089438 0.427263270380976 1.69081762690002
0.405332991525340 0.517239924811153 -0.906425873800854
-0.244296765581572 -2.13955333677286 -2.01724253991278
-1.85633480103095 -0.855225905511372 2.60685252964299
-1.09770710252308 -1.69816396206777 -1.00793359144067
0.723161016226113 1.21784805268791 -0.393512182153762
0.889268682658906 0.339133259011416 0.349498894321079
0.354940706904212 0.383391441695250 0.321822456775874
-0.429761918668653 -1.30381525971147 -0.588862873404634
1.26842323750497 -0.296880267402474 1.78268752434844
0.124828667999395 -2.01531691962414 1.58735456079330
-42.2574346612089 -55.9830499217514 -45.8057745785056
0.643997806131615 -0.444960015021592 -0.600385968051118
-0.437590597481422 -1.45127915702783 0.486938243358306
4.69640124125077 -1.04716026013344 0.846343905873766
1.05600881688061 -0.621161313273417 0.354590671354778
-0.214632543471828 2.00762933452310 -1.67274858148064
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-274.752837258096 -943.235329566077 -327.227875538897
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
92.0427790973133 -201.721265570509 -24.6722069453601
**************************************************
Configuration num. 413
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
1.29687822726726
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.5950476517266 -1.63877733852303 0.785277947039863
-4.075493557901240E-012 15.6950900258974 2.84566940190153
-7.895748364049362E-014 2.307093944434138E-013 15.0819717266789
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.10796325611736 2.31400899500357 0.629766795344502
3.70507824402233 1.29002600781562 6.69002709110467
1.87607305424785 6.78807182211599 2.65161112367544
8.88563763908891 13.0935387952315 10.2749697879605
1.03969194577516 11.0794211846352 4.16901126130625
3.76457386742407 0.927998398093945 13.4112117833528
2.08396756936814 5.60048000842111 10.2939894587881
3.60422978068790 5.63086450389777 12.7775510884825
1.38879391727218 11.2133847654611 17.2227524687237
4.42789670239223 8.84150100225886 7.66403678172719
1.62949673844180 14.9769437359385 4.72561531360137
3.86250472048475 13.4549737769582 7.15256233749065
1.46705006297206 9.59444494516059 9.19200822456338
3.63156737216073 10.7396973679917 14.9132120583277
0.821990119911015 14.4474094026513 11.6311089069184
3.62478141185878 14.0238138992018 13.4150570241594
6.11377529351400 0.500222263041249 15.2371081966202
8.81671001113011 1.94563530162814 6.06119479971630
6.49546730808766 5.52188989658404 2.70219630980249
9.77602889597835 4.91368397883960 4.96641978281581
6.44047627252619 2.52085074585799 8.65834951472537
9.55907747322836 0.878507599760659 14.1825679415271
6.51635647650400 5.70044088027522 11.2024423426564
8.64669101564592 5.17173827281290 13.9010401723244
5.95643184349301 9.75409738254856 17.1268307536958
9.44345563934316 7.82469871815506 7.86997658826620
5.99594132233500 13.4627160364150 4.64338032618141
7.95002535785016 11.8888581453424 7.04781802212067
6.87075049335076 9.15299903095452 9.70482477947850
9.01942187203277 9.11666375920321 16.2001743906711
6.92912444228376 13.4932623393576 12.5446285716272
9.48999287497483 12.5582802764182 14.7114189900163
1.26030789819684 1.06787389106425 1.83971185366892
3.52409428939795 2.33074676715236 5.37158523147280
1.89691899417872 4.46050284884568 1.18266649816253
4.49231311091980 7.57433076957553 6.79362561937705
5.83668519719217 4.51524541948867 3.76005906884235
2.89669983724710 6.26829680037623 3.77171319010681
2.19399136689117 1.32541493029363 7.11609263957738
9.78021389886137 1.57366630528580 7.27050249280617
10.5414733811444 14.0313586768978 11.7598323886457
3.41898355616313 3.60942986506343 13.6923431751933
0.755177107591672 5.04841424667721 9.66614303117899
3.31048377669322 7.96301917358326 13.8195262871109
5.18996268227987 5.42297237839702 12.2090258944560
2.21674067201445 5.50632352064955 11.8705613328982
2.44849639822349 1.11420830477249 14.4174315572551
10.4869558479339 1.04938350924497 15.5777925273935
2.02681575315916 9.59987732347621 2.45006150483494
3.64769535862025 11.6087001631659 6.64095912663931
1.38937936440440 12.9584628715125 3.79181425833929
4.14878563706531 14.5545965040105 8.40350544452015
5.01727865925532 13.9347239350050 5.84689402557381
2.11382224318493 14.1712154527770 6.00840713101359
3.19469772641704 9.51245256245784 8.58133899779422
0.278778706992092 9.13852441145008 7.86491684159681
3.38799744757041 5.54275524857160 9.55488302655167
3.65941268790218 11.8835653164995 13.4482864834963
0.523143642777061 11.7446939490926 9.70932822879287
3.50854839216753 4.535283986181489E-002 11.8551346764482
5.34370776282759 14.0510900216682 12.6118561446625
2.44096653430843 14.3226889708664 12.2088061241707
2.34731890387544 11.5952313565400 15.8906054707752
10.3085416345112 9.44881985061949 17.4811685860392
6.59207638786327 -0.575551679787206 1.54369282851658
9.16042234979875 2.93262472918332 4.81981725304802
6.83830152143082 3.94648704188017 16.1179442593011
9.50967597615335 7.03155015247184 6.52836428318492
0.361922537383251 7.08870607360773 3.11158934999140
8.23581159048332 5.76793759870166 3.18618558270938
7.11266192500869 2.71945318118415 7.09511291217104
5.22682419963699 1.65083848300011 7.83991757023238
7.57337544448152 0.182154568382854 8.68824233328936
9.52524998460738 2.49776838950791 13.6698545965451
6.53194546966028 3.99895099699785 9.88093381527506
9.39948533224534 6.91536821468247 15.4484202250808
1.34000623472996 8.50570779818600 10.2608594097283
7.74284771447190 5.84342432878439 12.2117340674831
7.89046183610676 0.588072531302117 14.3815630442779
5.19083852780868 0.313669647721499 14.1505773724970
5.72309133259533 7.89370050647297 2.30913358111918
8.91757732284140 10.7600209586864 7.39708258454306
5.96572025950855 11.6937396001900 3.61050775979300
8.17804506537572 -1.14634812928191 5.43940824509188
9.48430525715884 13.0238675742124 4.32613952013436
7.27086176590869 12.2713351171309 5.76004575141874
8.41543662985729 8.37297082169875 9.01619300687280
5.89909102184996 9.62354612377924 8.49633259226641
6.26280765122836 7.88245627740192 10.7676405753783
8.96809399802550 10.6713964601888 14.9332873095993
7.62489169714956 11.3086050770173 10.5353987826952
9.87646600692038 14.0720625446335 16.0437083076973
2.348771930187439E-002 13.5945815027498 12.6815485332912
8.29331573005131 13.6778661694054 14.0103848561315
7.53811001473462 9.44094021826385 16.8484724735277
4.85332979642477 10.2122409213943 15.8535138347029
5.76766395384645 5.41010183456975 4.28519063286201
7.24224354649212 2.15425058990099 9.56337548934039
9.27448873265395 3.34615861143118 13.4285283864655
0.463588601103618 7.01936934835819 13.2272758121936
0.477634155796749 11.5593833901487 13.1583269248254
1.32288998538086 7.13964696431836 5.38031718197734
3.94107977092187 4.15015021899735 14.3258115709347
7.75254610908574 5.00931802519216 3.35265275782110
7.28574687452788 7.56195054633893 14.9127513125511
4.35261791969784 9.95424341495284 12.8111643896279
==================================================
Total energy (eV)
--------------------------------------------------
-314.192063238028
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
4.85070185581037 0.705474272398511 1.91488042852200
2.09208919494250 2.51054829867201 -0.964921732142298
1.54380085065762 -1.29496625599699 0.511663605759370
-2.05193297479563 -0.601948941563854 -0.538683741831115
0.164895896533935 1.94927054543680 4.96487300537661
-3.19756257603027 -1.12545078578949 -1.88733259688910
-3.05178621412574 0.133778850038724 -1.10422680135053
0.162954937905771 0.332269007853636 0.814492627510483
0.195320978743132 -2.46981057448313 -6.90214151442376
-0.328353030316201 2.25303843281297 3.43002781107646
-1.86790474949266 -0.945049984407061 -0.236067353194636
0.500889976371551 -1.41815844052321 -1.46971648933970
-0.582272977415938 2.65492909661386 -3.32285783423896
-1.59140328524542 1.86061021146951 -1.45925437737768
1.99567654465767 2.42690989315474 -0.758736647186502
0.782041250005680 -0.511701289881349 -0.505669278263816
11.8380709964214 0.639497105597964 8.56608954340790
-1.49970022716508 0.618976337155292 3.46742248548181
6.220392212583129E-002 1.67929669767193 -7.44719468035953
0.406608342496968 -0.493700395192752 0.464129426809137
-4.06518978119594 2.86746918379628 -7.06500770760356
-3.38594888602291 1.45731249777035 -0.388293359839415
-1.78023788355453 -0.310161565768847 -2.05906054969768
-0.109811658668559 2.78199174102486 -0.360580811157238
-1.08209332499284 -2.82848610884212 0.742554245948551
0.977224158120298 0.317203028087096 2.69958587588239
1.48465041394544 -3.96813349853955 0.179035413713362
1.41891972055576 1.48208639879035 1.84039838575808
2.44259872365984 -1.98919082597894 0.919460556432235
1.89083799601275 0.497134131263257 -0.605689626033997
1.18178974002183 2.50703499037053 8.289386460833448E-002
-1.32334209838860 1.30069067045452 1.13271638803707
7.719490353373236E-002 -0.601630279432597 -1.33814044915065
1.76828342668256 -1.72858102537463 1.09854493644129
-0.837954329533760 -2.29016714982082 -0.394270681572177
0.438494578939431 -0.760574468134051 -1.03006485780991
-0.397287664032715 3.84450614482513 2.89368072644944
-1.10570443420428 0.373157095776362 -0.666508736065662
-0.465474933972289 -1.50158987589692 1.83715432835655
-0.328784658170208 0.579053992448965 -1.22989366797117
0.920525036797177 -1.43182435086191 -0.241973335102751
1.25232107143245 2.14848191562725 -1.05836139363798
-0.867873225402340 3.808366584951919E-002 -7.951223214710586E-002
0.211482221948159 -1.65614531083695 -0.857025970150417
-1.20476081826435 0.783892748644996 -0.470724786246708
1.35414676755541 0.880008193059415 2.96013884788387
1.05238319208993 0.861231324020669 -2.315013487339488E-002
-1.67218037980113 -0.374550140352507 -1.40862529635259
-1.41105317315945 2.63172964072585 1.44244904313184
0.599168469500622 4.51798270351305 1.76574445562859
0.118280243985440 -2.23901548064983 -0.678915506806238
-1.26071366220211 -1.79804189409140 -2.15374265146192
-1.25738086534069 0.256524752101735 0.530502267950137
0.937472022795744 0.146922719862508 8.801775550008382E-002
-1.07246717364101 0.439525617317735 -0.218796845110330
1.51447609185771 0.307255253026437 0.949742449012009
3.64103961929038 -0.279402980576019 -1.86947324676408
0.354388164841584 0.324100271960648 2.65980234317860
1.53450874365155 -2.24247972167040 -0.165192405203885
0.963112004155104 0.227351527636550 1.65285093126591
-0.266741555975501 -1.07721428408292 1.38020414790684
-0.247665362771102 0.770387928424098 2.392353511013800E-002
1.62115577534558 -0.591222578383271 -1.34627580752573
-0.740769979733107 -0.509773501300554 -1.77791762311793
-1.78090744297667 -0.555229864998961 -3.11300887106456
0.377441671573448 2.13258945011040 -9.372428425903452E-002
-0.285148239553521 2.56395899548881 1.65112509953261
-0.837129814025082 -0.637472442138523 -1.17826918383183
-1.82717568545194 0.374543394958496 0.191703026355600
-1.82318547875174 3.40780867981470 0.476259526878212
2.90431004633127 -0.218343142528969 -0.938947936878981
-3.15204668321215 -0.281218746995547 -6.026437027451260E-002
-0.324027461215041 -1.93199596566451 0.644163712910540
1.44250790861905 -4.00791961987345 0.305468668485424
-0.314876561808020 1.14163926544652 0.587892612937394
-1.99501827746252 2.65512112812610 -0.381142598788938
-5.805529643687121E-002 -1.18551442800557 1.70075548929581
1.83406451883724 -1.17274310306042 2.22796892838118
-0.817858864007424 0.209259190216084 1.17934932494954
-7.29015876151660 -0.983328746695827 -7.29370958794238
-0.642189011957973 1.75446322618618 -0.187820746148521
0.667644983695359 -0.989062974057554 0.557407519184752
-2.977983198033501E-002 2.54753713835361 0.833860321698415
0.610349440665067 -1.87126995028383 1.50080071190583
0.967551153521608 0.135047317716047 0.469352138655227
-2.89257158798289 2.59581987862766 -3.22620276034829
-2.03810699091016 1.27860396301038 0.117230617304454
-2.02830559661284 -0.435382802814345 -0.962973153781882
1.22906251630103 8.664762316734527E-002 -1.31223429298876
1.45076992440058 0.375361942797623 1.35636681252297
0.553317911378724 0.690932332029715 -0.761240185671866
-0.253755743369425 -2.45882245023501 -2.12450460425455
-1.90045084493179 -1.77500655203002 2.92095394126631
-1.14270923092175 -1.71740435393706 -0.895703984045498
1.56714176687804 1.52028072067247 -0.532592249562202
1.29521820174607 0.308128334531783 0.836491290987977
-1.03163756535487 -3.86063679472317 4.747456405846127E-002
4.18475331543773 -3.11662759979877 4.92449875178212
-0.177759014666503 0.995908866403606 -8.686202798780041E-002
-1.07715504119028 0.166194650955195 2.034598475966846E-002
-0.608704094440291 0.514493321882675 -0.137169723404245
-0.147960005192897 -0.452077883152402 -0.569886807495529
-0.447491693963340 -0.811039115021155 0.554201146624938
3.20732198054831 -6.63837524381558 1.69305101087660
0.989123285765268 -0.162835832102741 0.547594898366705
-1.08010074116202 0.217417871920268 1.55527475847230
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-284.286073156454 -981.463203878144 -336.439525849009
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
81.2154200743499 -228.871113144055 -30.7679761718080
**************************************************
Configuration num. 414
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
1.38933122137654
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.6262947442919 -1.75864982999787 0.813481966982921
-4.153373249029295E-012 15.9930012631015 2.96406496123601
-7.864733810589522E-014 2.270170516627811E-013 15.1289571439465
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.10036864087072 2.33700794138081 0.644873046177849
3.71533500237758 1.28787864249368 6.75360601840275
1.86915939937041 6.89347420336002 2.70057178648885
8.96716679053115 13.2059626266732 10.4732981970388
1.08957627063481 11.2647976504587 4.22734185140932
3.75011983716264 0.885492882466048 13.4670191248362
2.09954197330709 5.69715861197191 10.3847456386211
3.62516775065977 5.70841657636935 12.8561348897373
1.38857714071595 11.3916129285466 17.3283416920804
4.44613709863013 8.99894614085986 7.80180209352245
1.64491526824435 15.2484479717559 4.84962983118772
3.87014436915337 13.6781990202852 7.27859459360853
1.46051677450059 9.77007156924705 9.29548170264148
3.71201707829067 11.0068495202128 15.1108709475324
0.829666078413660 14.7252078016708 11.7681974926215
3.62925380522432 14.2461269095260 13.5714553858874
6.01074753105734 0.318027168261479 15.3195496271110
8.83334409625195 1.92947648162781 6.14498308032887
6.52959729098737 5.58816727172788 2.75353149902258
9.79683256678133 4.93660326399687 5.05981778341729
6.44749699407535 2.52739180993359 8.70931703100924
9.58384518343038 0.840610628577618 14.2526113922059
6.53117497064823 5.75529227710305 11.2795041745437
8.68375581232274 5.20147420862413 13.9997674324954
5.97920435156496 9.85836674808330 17.2770209067449
9.48494438293252 7.89187246384644 7.99986758581528
6.01306651503104 13.6524272111652 4.75656769611638
7.95796088958914 12.0481928692764 7.18929626759203
6.89555069375197 9.25570939785693 9.81951968093569
9.03270565159061 9.22336019521292 16.3559913217310
6.94653701013883 13.7186689906532 12.6973100220088
9.50781870216900 12.7130469224830 14.8897571208703
1.27370086727024 1.06245983414622 1.83577669733179
3.53885261287109 2.33055094076986 5.40757727333389
1.88608314906713 4.48327959421153 1.22741329773398
4.50574017296740 7.70532384563271 6.87014145925968
5.83672451915935 4.54691060773359 3.83844423476152
2.89735005759495 6.37561239587352 3.82116227174168
2.20132795080371 1.30468802360822 7.17613661647343
9.80078275122735 1.49598995016358 7.32754544557814
10.5842310583775 14.1541143509010 11.9260101783286
3.44841531440133 3.65566415731522 13.7437937462602
0.736298379120794 5.16395379332049 9.74831430451493
3.32782642900050 8.08110217703160 13.9392491364310
5.16979651253955 5.50496096018615 12.2896811168869
2.23382841425559 5.60788388759261 11.9885089225983
2.48456546949085 1.12394850277022 14.4575752685944
10.5214443104292 0.973996032034384 15.6523704996861
2.01277832747732 9.80468523907359 2.55279217568096
3.65526842218217 11.8547577227154 6.77353541500336
1.36186281775103 13.1561483579415 3.91526921292512
4.13194321480686 14.8058845869667 8.51626969559848
5.02963377375496 14.1371403775632 5.95548051953383
2.10484298904002 14.4573142208897 6.08787009885510
3.16654714353876 9.67326486314096 8.66941755417174
0.272777420999381 9.33259435844778 7.96358955693093
3.41742818405275 5.62075016197035 9.62009110435110
3.70147070046824 12.0928776964881 13.6095299152606
0.523688182594133 11.9357242030747 9.82383348072530
3.53280464330105 -5.589673942995628E-003 11.9198593942437
5.36836206719200 14.2558504502922 12.7921584023537
2.43686486250931 14.5525565544976 12.3675324820005
2.39811247122737 11.7628378694477 16.0315540622876
10.3186326894018 9.51881293468887 17.6489471173254
6.57996392608967 -0.652436410536274 1.52815597914437
9.20251580186521 2.93898747040421 4.90400991720162
6.87146748183369 4.00411910629831 16.2248763039543
9.54156458973793 7.09054372644388 6.61988158215127
0.358140465553802 7.20856524500838 3.18336520071138
8.24545596097610 5.80093230576739 3.26491962448919
7.15405424960021 2.69313441256612 7.18188152964884
5.23186557684666 1.62211726010243 7.88044531833453
7.58626517554230 0.108510092225344 8.78292728493964
9.55386844547006 2.42815651176951 13.7714536973070
6.53035524402924 4.03940579064951 9.96234187184482
9.39684563364044 7.01004255229184 15.5992018118040
1.36267966076210 8.66615406134486 10.3378245292180
7.78217926541187 5.88231481253210 12.3123968457216
7.91498730404018 0.544876584501534 14.4746824074592
5.18195066976967 0.298526735150534 14.2022580752940
5.72344047845394 8.02825606278873 2.37770268388963
8.92749737138368 10.9105352902261 7.49773491223323
5.99632830670863 11.8681488672706 3.72779457791354
8.17822094918035 -1.26093380495209 5.50821096139711
9.51384412464267 13.2027590306438 4.44417137075228
7.31935269752450 12.4633851132006 5.89170614902831
8.41666928687426 8.51290990522920 9.11456669241171
5.90977704136186 9.74370667968495 8.61218611353120
6.31561334309356 7.96618965382771 10.8851406595134
9.03994382425120 10.8312576670679 15.1024734237512
7.66403766557102 11.4575384956518 10.6568282092545
9.89348094975740 14.2352727676841 16.2033048239252
1.771856740293247E-002 13.8782846037636 12.8247423656687
8.32071771768573 13.8302047635213 14.1762614600381
7.53414127597781 9.55163704593608 16.9763640459216
4.87126664713434 10.3545904550017 16.0089207867920
6.55944321755295 4.90013359607473 5.80078273803212
7.08424567265153 2.08538830920729 9.71932857868919
10.0236593431537 3.11544438273881 14.2236310868146
0.398380897882784 6.94054547867072 13.4207656474936
8.64024400325445 11.3220667860866 12.9593274214302
1.23279834112727 7.58940525128145 5.77152008819066
4.00972293480554 4.08023329785287 14.4107677136061
7.89413259308874 4.91556707400201 3.52230575759075
7.36267875649246 7.92921334361942 15.1600385495677
7.81221850727516 13.1327376195876 12.2013630186117
==================================================
Total energy (eV)
--------------------------------------------------
-276.826601737343
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
4.67093153745746 0.713146124502662 2.20839798182127
2.08547842993201 2.74864845052493 -1.13067954248106
1.88086232407097 -1.45615453926880 0.959641079509725
-1.35066359849793 -0.594047050972665 -1.15199395766454
0.115283197454802 1.80725201735817 5.36276553397955
-2.75262719087227 -0.998425659961354 -2.67325174670261
-2.62261481440598 -0.173910324373350 -1.45886152223965
0.169385640509126 0.109144989639401 1.64594738260559
-8.905504508876315E-002 -2.20023704982094 -6.95583239385178
-0.566337454077550 0.452158621999505 1.91557425489959
-2.42216716871490 0.390378980115848 -1.77383067606340
0.670437344440332 -1.46808322138881 -1.14919092378797
-0.280629910293514 3.16842004534267 -3.41708693631727
-2.75904343970465 2.46946389367580 -1.51975501879973
1.87725860361897 1.42800745075778 0.379076059098837
0.512354927023767 -0.694653418389081 -0.322316987568635
13.9075710346072 0.433332778212142 12.0683151257533
-0.977824084082066 0.886805926558481 2.75056597511788
-4.531568241096587E-002 -0.822090783861503 -1.71773625751438
-2.028773617322105E-002 -0.445727202714769 0.392862906026211
-3.62232177022566 2.78233188109972 -6.55530545197502
-3.61703310458755 -0.504699891538482 1.00022999754525
-1.07823650463257 -0.336762293763396 -1.37445979371079
-0.184822368836914 1.69014392286273 -0.669417614770715
-1.73819031676934 -3.13347526800148 0.852907284519331
8.657413393330457E-002 0.237359942537306 1.61531800478211
1.22689688945864 -4.16011427266502 0.330821195286255
1.41501406903929 1.33241726675547 1.88820386862477
2.32175153862448 -2.09953185728734 0.781587723082723
1.94362802021104 -5.168617509966633E-002 -0.844531507391042
-8.09031324733930 9.84879283074056 7.37152735990921
-0.993451078149013 1.42308530054835 0.756170333267574
2.302333322209116E-002 -0.465667749618276 -1.40650041272598
1.70884988293757 -1.83628575681623 1.39089454644395
-0.936049024066470 -2.28114859411634 -0.512235569073547
0.335455432157817 1.05188523378657 0.353300102590751
1.38534369679306 0.755403571352566 0.471347199427519
-1.05840197014520 0.534230073459605 -1.26349921169939
-0.359765157350197 -1.46557946915820 1.77903923034085
-0.444705559699541 0.700877125170318 -1.20408989849658
0.558315733928970 -0.617897601726536 -0.762371291639715
0.751852503389337 1.58926211734936 -1.61022605938803
0.158903155425554 0.484443521884571 0.390586208634828
-3.460834479328666E-002 -1.84345799573485 -0.482846373833195
-0.190848892729490 0.639364852743131 -0.855575850594869
0.857751214949928 0.954261987160401 1.61064933540637
0.507692374143418 0.838561599098099 0.404315221901127
-1.41325375598353 -0.537843110193478 -1.20764162914431
-1.48163352533117 2.80474560608647 1.53641806797435
0.499188161218126 4.15892804379653 1.68590364939724
0.296042301077823 -2.33109736919082 -0.935653449860947
-1.20437356615845 -1.84260046849907 -2.23263372883236
-0.999258431948051 0.504607948558286 0.393281601145755
1.39504691285571 -0.879346604673757 1.54821852540576
-0.562050136087336 0.431857963261092 -0.338022142248891
1.60387487703577 8.861246398134828E-002 1.01685064525572
2.23479827741861 -0.302882908246845 -1.00710333490527
0.341255811418219 0.366463192159872 3.34454949209241
1.37613814367165 -2.36369175338736 -0.374984712779908
0.871492774382153 0.150100597446868 1.47648907947596
0.331170848750491 -1.31359856541734 0.881133426682556
0.150396305211328 0.846180015262200 5.202429025174909E-002
1.39553957624124 5.918608513393714E-002 -1.03630478635180
-0.409022070970725 -0.176575917241767 -1.89406396019266
-1.86237348619463 -1.12802547115916 -2.66101840885454
0.128909190516583 1.53540340566017 0.441564107808282
-0.332584155794046 2.35669348251644 1.55857395817002
-0.723615644219354 -8.669158204228528E-002 0.198364916976036
-1.74314731586940 0.412850937579610 0.311151457602180
-3.10318772176793 -0.930672726384709 1.13965695221962
2.93641288791240 0.321475042895617 -1.53578485358515
-2.97934841743708 8.605909916018435E-002 8.956176839380719E-003
-0.353483805558019 -2.39911826818263 0.596174845869089
0.863367473511405 -0.142728520974732 -0.566814306028633
-0.256379892181285 1.03355150942631 0.548663237564769
-1.98226517148074 2.98111413991247 -0.128327765734662
-0.255297117750725 -1.62740738974001 2.03082305311333
0.955291438077717 -1.26322293143086 1.61982621696685
-2.386379975294220E-002 0.179659105488033 0.677728372860622
-9.02677149874029 -8.103896605592169E-002 -10.7400250472269
-0.599549197063718 2.04126781686387 -0.226592482158955
0.689887853271096 -1.00778080515875 0.650964085302862
-2.465407717090888E-002 2.84857662187442 0.924627021398440
0.486128938076938 -1.74044725061935 1.16139844143495
0.895840393598495 0.136283017489994 0.407650833878119
-2.92045248228762 2.79316059781120 -3.33651543513097
-1.28920485392229 0.381690369873856 -0.342321287538726
-1.94250685760758 -0.544483175693609 -0.588868037033294
1.13005171915614 0.205680228902199 -1.45317373203135
0.566677536052537 1.04968013741252 1.02945789748860
0.830922740572687 9.014063398497427E-002 -0.258191785859204
-0.166661848171977 -2.81355186889492 -1.97534946759172
-1.86342730395566 -0.923097059324681 2.55355905695968
-1.45275169220908 -1.83815241951320 -0.613120613381117
2.53001235943666 1.61539962498297 -0.656277572430160
1.43439910706100 0.405952549372528 0.585405816956220
-0.617270498743813 -0.411931524392484 -1.38621965823331
3.08868453775510 -3.01562456319831 4.92445471877021
-0.177501841788752 -3.970270917994110E-002 -7.953866526186358E-002
-1.29581803315756 0.185534688919776 -0.111704567679574
-1.589884554545029E-002 -8.378427651595179E-002 -2.434928519019969E-002
-0.330315343806872 -0.273455385118778 -0.381472242950940
-5.650021758123285E-002 4.449669668456913E-002 0.937739594532072
2.68377610406563 -1.17200844585945 -0.391105705886020
1.17858934811558 -0.244865919463543 0.636377891240252
8.25093463999581 -6.67165141269310 -6.27565880021560
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-286.982198159798 -1011.90086112146 -340.239004834038
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
80.3550307915533 -232.488114565002 -34.1254456626010
**************************************************
Configuration num. 415
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
1.48376913073291
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.6848311186727 -1.98384507091901 0.866528601013606
-4.302010912990325E-012 16.5641508899257 3.18967541974392
-7.911194001947086E-014 2.252438776069616E-013 15.2174140032469
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.10869483198361 2.38555274783396 0.675732805807594
3.73676434654986 1.30049441321333 6.85366144063105
1.85273239413680 7.09670541743718 2.80154148784053
9.09920731102631 13.4289155101794 10.8393296191515
1.17223008672370 11.6407228104416 4.37968047563735
3.72202039986529 0.798970147714687 13.5515669669090
2.13003426494734 5.88585550917013 10.5445949462134
3.65257051556707 5.85879266256004 13.0021972700027
1.38541808159642 11.7281774683326 17.5056248856244
4.48030253743725 9.30224631931227 8.05506173778556
1.66653663868393 15.7773223582363 5.09136881641218
3.88790725594847 14.0904597607386 7.51781349326622
1.43576072569005 10.1265062955085 9.48373641519401
3.83111176063958 11.5113395136309 15.4775119300582
0.851754120329062 15.2390685702558 12.0338067509363
3.63221750921239 14.6645990108545 13.8711011597416
5.86911399126905 -3.803060322020582E-003 15.4965673145432
8.84320523263919 1.89191712997222 6.30832047887556
6.60653490322931 5.71781927579636 2.84969317821473
9.83253395193869 4.98482861566360 5.22966260442641
6.47927729741617 2.52454825236872 8.81028937207606
9.61382765195925 0.763386904180926 14.3954867532299
6.54224339605033 5.86720116609994 11.4294485249294
8.74555908668588 5.25312280635322 14.1979647518904
6.00580938244183 10.0563807914442 17.5650136785616
9.56515702139492 8.04153831819241 8.24069795580533
6.04553944989246 14.0018881406898 4.97101225273144
7.98002167887031 12.3667232960479 7.46542089544443
6.95759258182721 9.44437780087640 10.0403908700401
9.06813209822292 9.43072501555146 16.6482201599692
6.96434623050059 14.1708991299947 12.9956293290712
9.52828831301727 13.0213144982510 15.2405274042385
1.29398167880741 1.04495553465754 1.80280229925998
3.58928589030214 2.30114804322781 5.50163597559408
1.88256551038907 4.51418642875074 1.29735133942883
4.51860776582909 7.95461336281740 7.02335010497639
5.82862977293804 4.61541387798914 3.99209654983901
2.90290990152120 6.58691607452406 3.90182326203818
2.15559904981053 1.27081973931842 7.30384020440809
9.81620169458357 1.37714040938853 7.44229558570293
1.505694765811946E-002 16.4091198127605 11.3577525657768
3.50810034096138 3.77088688502840 13.8382079236915
0.696666384816599 5.37828826830734 9.91180285338847
3.35371730951056 8.28874101145736 14.1608017641781
5.12521197036060 5.65928077545532 12.4414737911001
2.28153593184501 5.80874346442781 12.2129263614292
2.52466061872831 1.16175063880668 14.5463477475069
10.5840790207890 0.851560017732794 15.7901701422963
1.98710701313138 10.1962381314695 2.77608235164960
3.67184204527013 12.3394462191126 7.04375033638942
1.30525578993089 13.5160963221586 4.13377892633411
4.09475798492894 15.2718272486519 8.70728973239027
5.02495521461578 14.5435827364254 6.13970283584962
2.10447041076486 14.9969822986135 6.25591140238003
3.10374045258861 9.97751090341243 8.85092643962516
0.277774040382009 9.69852711945005 8.17701374078359
3.49341015483884 5.77752851889089 9.73984382608138
3.77768520729470 12.5122835251432 13.9267735745624
0.529732326194145 12.2939937985596 10.0375081993215
3.57846354244259 -9.757875075390564E-002 12.0486308908959
5.37740273150626 14.6315659839580 13.1286081639938
2.42795846133583 15.0070687697951 12.6568709782092
2.49702614215667 12.0986656249591 16.2899845384892
10.3447066344907 9.65315539274158 17.9590377735743
6.56180109377167 -0.802788150677601 1.49966742705702
9.28950803896489 2.92470141112677 5.06441224787852
6.94922275159592 4.14791578599669 16.4220530479933
9.61944480359182 7.19862154600897 6.82005266446214
0.330865117893081 7.43766876503915 3.30217616577903
8.23841053286325 5.85614346482093 3.43008811457337
7.25894647513802 2.65632592166897 7.35692645403949
5.21335275486170 1.55295833434122 7.94798320451301
7.59295812959588 -7.547849738016973E-004 8.94984240802632
9.63770066331466 2.29051067513317 13.9977430306329
6.53283114196269 4.14360174325013 10.1429783771075
9.38244016063392 7.22416315816913 15.8992321399682
1.39394716757845 8.96979463860536 10.4857717973322
7.85118860827753 5.96093251184076 12.4826254158799
7.97102996219393 0.452182955069870 14.6367919669288
5.12130786527835 0.273043819256336 14.2556460413622
5.71966280156910 8.27971372634726 2.50626472659732
8.94082171948314 11.1944947052054 7.71819815074485
6.04667459887718 12.2124092547748 3.96354273111550
8.20159394450396 -1.49094666779621 5.62642471864632
9.57550004206117 13.5627837425705 4.67795280794774
7.39640250865044 12.8669989500149 6.11251640656630
8.42581040216611 8.77173402328302 9.28759078240432
5.91607054464584 9.96459490465186 8.83155435283709
6.40851405434181 8.13267306427147 11.0931204821195
9.18930295896022 11.1396066360053 15.4052973484456
7.73185380879792 11.7247858873213 10.8630402934602
9.90635852447753 14.5276329119724 16.4885222811525
3.740180460340403E-003 14.4222900063507 13.0909767640773
8.37744796183870 14.1028056832019 14.4933729519528
7.53878543200877 9.77094859544280 17.1962831739342
4.92414840035080 10.6316503039211 16.2972631887504
7.60106534242641 3.79014730455213 8.35490273530911
6.56424585165111 2.15520165748438 9.38466475443546
0.211284851717508 4.53577672620923 14.3596019249516
0.175144012080830 6.86438694824502 13.7697192653297
4.48887237221719 14.3486039533878 11.6365632364835
0.926703709887249 8.50612453410130 6.54768781022528
4.05952408782362 3.98267078641137 14.9165182051421
8.00453604419363 4.95266480749413 3.36608267667985
7.74932872110143 8.84574124966238 15.7294408345393
4.14843785175553 3.01747903503036 6.70854673462305
==================================================
Total energy (eV)
--------------------------------------------------
-187.915924165067
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
4.36123192872048 0.549383274090557 2.06273694111951
-1.54794421264678 0.150892538523413 0.205645727856418
2.26548559813890 -1.42301863128044 1.10045570878942
-2.08254083950520 -1.09011477866272 -0.421673127807522
0.188577869971273 1.72590759552168 4.72771487959119
-2.91717795118271 -0.964016877285143 -3.32456577234455
-1.67505488292040 -0.636053762591142 -1.71729144584340
0.185315861151776 -0.391153998628471 4.09014112273996
-0.796395762818057 -1.86162288230650 -5.13716710966194
-1.34571721122241 -1.62953227772670 -0.155332249293594
-3.20925952120854 3.30134430692384 -4.91994066438893
0.705794353030457 -1.46507968180737 -1.13885247968274
0.623808473207030 3.51910117159314 -1.83470276993564
-1.42465067010558 1.47996528163524 -2.33134099621542
1.03019731708076 0.563228043809934 1.65038275512536
-9.049437620683556E-002 -0.385131040563813 0.286315518447028
6.87663877891464 0.319120937887288 5.32944221487357
1.55910142475523 0.568463591803737 0.614705436696977
-2.23444708319533 -2.68843868963605 -9.707333491519171E-002
-0.871773570641990 -0.929024965629236 5.105318803343999E-002
-16.6277944003220 54.6469235763074 -85.1462499491597
-4.67292588648110 -1.85362587424991 0.998618441230166
-0.137681128154745 -1.027573084340924E-002 -0.189562569960684
-6.422290767750428E-002 0.898052336546211 -0.327832833378982
-2.97542058485747 -3.11283798064920 0.959159383698622
-1.40597171398099 0.435513473233206 0.297636784058808
0.722944984415834 -4.05324199471158 0.795656899489335
0.676758348762466 1.67941915143034 7.534839829701423E-002
1.36803818735450 -1.44270943678196 0.456156891364967
2.92632554110142 0.382610011717378 -1.68468451635415
3.65617943108889 1.59736660449127 0.296574292988862
7.842511125467630E-002 0.473273397093423 0.533211188503965
-9.135855366255353E-002 -4.885078168081132E-002 -1.29165136022595
3.38539841492927 0.572641213968776 4.15441685432065
-1.41286256867693 -2.52050994394382 -1.04388297617490
0.221927403176752 3.12195628361160 2.03474232006568
1.53865201608544 2.12940125046322 -2.72963906518927
-1.10454858892712 0.703663104164151 -1.67953296230947
2.70861473120629 -1.00102130660105 0.897128855556684
-0.822906188779733 0.894968563875538 -0.957477536159285
-0.104106332078936 -0.320934134569424 -1.45800867069537
2.59327349084757 2.57696258726489 2.95697635852910
1.92509253003114 1.11189821291630 0.978687249836299
0.131979615276652 -1.58152269401073 -0.512983626059153
2.54143205084441 0.257517781452974 -2.06182099361100
-0.976851750213203 0.903809879398016 -1.56409710471912
-5.993348039722042E-002 0.809694921552573 0.620587717473603
-0.102821170447232 -0.191628546916529 -0.172623381058932
-1.53849855224486 2.47243999591134 1.13272980773357
0.187726971598685 2.96476339210526 1.23311783863999
0.364106235186801 -2.71631291266361 -1.19440738959035
-0.730475499076701 -1.35188105542413 -1.46788217424604
-0.379368980137006 0.567110089079893 0.124058216916632
2.32787375964690 -2.71757594272404 4.48332812909955
0.551498247509918 0.453175524220560 -0.719167481138269
1.50671891060275 -0.291166797385390 6.045829128364358E-003
-0.413840640170470 -0.252923781221409 0.545158413570396
0.397214848190851 0.270908219017680 3.51731931958935
1.27696942199522 -3.02276876715959 -0.706570046703190
0.551181579406280 0.427199029235451 1.57867208322033
-2.01396881983741 -0.583162734949140 -0.198522866133709
0.939502929157349 0.626949677780560 -0.197565501350978
0.306102450448939 0.993583928304857 -0.225082226031359
0.311186006005927 0.529742253638783 -1.94311000266405
-0.677978528829039 -2.74863870070309 -0.383654978674567
-0.645615146875953 0.855009485218875 1.34549588525271
-0.197198282736803 2.43453573883831 1.74691302474273
-9.800105016799945E-002 0.325285783722162 1.73076087013980
-1.20965304710203 0.476377633955371 0.351908959442541
-2.32077791557655 -0.386445277627036 0.769153975809857
2.70888907778540 1.36221881796708 1.301880949338020E-002
-2.03771858772244 1.04004149492714 -0.648334438181773
-0.550586476737678 -2.36123221896021 0.579126631036744
2.65118183417586 2.18433009207101 0.114977236790886
0.351961156030634 0.809932138703523 -0.554652261991741
-1.37886409822703 2.59408917128119 0.357267567612800
-0.559485256910197 -1.60221691818362 1.76626801406027
-0.438164444935748 -1.38144377447860 0.606216855715803
0.642599831943189 4.046997672669189E-002 0.346063584567959
-2.84838721654361 1.25904697217413 -5.21303190929996
-0.589385977462162 2.25020311253304 0.280577752261712
0.273853536300653 -0.753112708310773 0.492510119290448
-5.174849562649345E-002 3.14901854988817 0.939418544081362
0.409580243784687 -1.37247874516291 0.877960615277436
0.788305396152560 0.161912636918630 0.329457491336484
-1.99994394338279 1.38295848203737 -1.26918619057189
0.191827859454991 -1.19135856571225 -1.07561941780202
-1.34765602407630 -0.963802099026032 0.369674190233126
0.900465824633444 -5.166335545833914E-002 -1.46035952142269
0.353660070143500 0.569025465461082 2.02347961277812
0.822276235072538 1.08551118896176 -0.432022838750350
-0.603292257281091 -3.52706176703092 -2.32059229973405
-1.32811625468890 5.026459151898154E-002 2.13481558626265
-1.89510929278419 -1.43280969117388 -1.04282956472761
2.78887594099181 1.84146023696437 -0.564887288329117
0.631954686391549 0.978758021978147 -0.172799491203940
-0.232921924252246 -4.581569017403192E-002 -1.01923591965916
13.8579933819949 -56.3618449225056 86.3887855406293
-1.71387039833420 -0.345581057029315 -1.06656871993496
-1.42700992649610 0.183886100946928 -0.358860688194637
0.334557584669668 -3.025276408342583E-002 0.662733798305244
-1.04206349857920 0.580327710223500 0.588731637009788
-2.30350766656115 -0.394360456252000 -3.95149485411276
3.36410296120353 -1.46192693387168 -0.322042218451645
1.15395173149756 -0.878873278265690 0.138809690177459
-1.37356575723759 5.014216937417364E-002 -3.33629399376842
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-297.567743310708 -1049.00255581463 -335.732905570014
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
85.3203465999737 -268.073812024376 -34.4121450202536
**************************************************
Configuration num. 416
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
1.58142723362943
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.7387492647986 -2.19411279378228 0.914590681540093
-4.441916830311545E-012 17.1040866379694 3.40318993378261
-7.982939169795277E-014 2.192136450780338E-013 15.3003069724355
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.13659030084783 2.43316303509335 0.696687649396887
3.75762259070502 1.32141576207120 6.92771817491832
1.84653228433098 7.28401131675579 2.92178764431481
9.19191007818326 13.6618754206299 11.1815704901523
1.25324897984220 12.0090641710105 4.55118706387837
3.68534345109928 0.697836748253396 13.6216861567807
2.14937883661474 6.06337909055532 10.6912454557235
3.68341557387098 5.99660521687243 13.1392634329534
1.36602038523482 12.0285201748304 17.6466100776171
4.50378487443424 9.58042531771051 8.27423648328915
1.67306054732955 16.3003579820253 5.30747822786474
3.91300322342452 14.4625288746329 7.74589219066913
1.38987077384981 10.4802018681721 9.65920840388472
3.92392420293819 11.9802655271013 15.7951729989315
0.872969058228582 15.7103486776022 12.3192819649421
3.63344910559292 15.0659270864635 14.1481948753399
5.77387725001893 -0.280288772985743 15.6571662139304
8.85907515423491 1.85305771464820 6.45715410135402
6.66891369510117 5.84028159133152 2.92656454744654
9.86207537338283 5.02148360943272 5.37450257032317
6.46060445503906 2.59841748208465 8.70036883810858
9.61087962609085 0.690538803717707 14.5641132725232
6.54326878129174 5.97044571098393 11.5507586685909
8.80587232492229 5.29242389715511 14.4066360333447
6.03150909860799 10.2531134588291 17.8689524514833
9.65049024574417 8.17203368351382 8.48192747007697
6.08404687929599 14.3255161002209 5.17535637726732
8.00562417167609 12.6845067054126 7.71675329664938
7.02180264640633 9.63246408275107 10.2448396328431
9.26469326622022 9.62932190547825 17.0280207494606
6.99723777512319 14.5977092158742 13.2675603733621
9.54255747930076 13.3291836208490 15.5895931715342
1.31551437429142 1.02731103951820 1.76609166844780
3.65021121168098 2.26205777336567 5.62709995047850
1.88050437268148 4.57251794303259 1.37129201139391
4.53779502199670 8.21295953382439 7.18531954547638
5.82396034751842 4.69631497705221 4.12177509183638
2.93315549724906 6.76807974395462 3.94938692445480
2.10743917842232 1.21239132865382 7.41938956187937
9.80048631671019 1.28006287943133 7.55302556089882
9.954426896784241E-002 16.8940209200271 11.5767667186417
3.60339775305969 3.89347438472581 13.9248707722901
0.662749908158945 5.56174035315945 10.0709994045759
3.37882421063643 8.45817843842891 14.3514905091685
5.08798272982987 5.79077270938848 12.5739119259330
2.31649612149800 6.00372830323534 12.3987409082916
2.56783872085180 1.20055109545555 14.6476688680322
10.6555509650312 0.709838721471303 15.9275188538419
1.94405317950361 10.5864909512431 2.99142049779250
3.69726342094592 12.8299955483433 7.32572972462922
1.25263286639838 13.8481001451256 4.31967746397658
4.06250649456753 15.7180758687071 8.89064123909892
5.01201690066168 14.9473666276459 6.32484711107126
2.12041768958740 15.4711147637949 6.46259982277894
3.04569853711472 10.2541716387034 9.00743735487145
0.318806734663840 10.0610783786755 8.38401133351345
3.55442616559105 5.95592978599062 9.85724413758638
3.83202035740845 12.9220194384548 14.2601961920137
0.562763769845679 12.5799443158567 10.2115050524365
3.61182446365248 -0.191283148575407 12.1683198153899
5.35104048070650 15.0196099086894 13.4512469494635
2.47446381494519 15.4579170519912 12.9077701589360
2.58049337467176 12.4212667952125 16.5504316642047
10.3492834473337 9.79023943930405 18.1893369839586
6.56451864557347 -0.953716742253288 1.47179947263046
9.37070105177775 2.89946872476829 5.24973026796354
7.02383988420163 4.30756360103785 16.5914333086351
9.68276648163504 7.31642763931535 7.02872056613869
0.269251525773625 7.63858918138704 3.39367286932235
8.21521977301708 5.93764945048913 3.61377902717667
7.40281165044428 2.60930419946426 7.44905603138277
5.15675895575381 1.47352126487817 7.98153055968042
7.60611014524852 -4.664366498385003E-002 9.09633182178393
9.77216821944746 2.21337264120675 14.2157804180286
6.51717564722713 4.31413255544914 10.3606617934102
9.36906295489173 7.48563141940206 16.2038310697766
1.42310079539216 9.24186125845172 10.6404486462341
7.88087604564947 6.03932506957736 12.6032543977596
8.05612046926976 0.347276505902866 14.7669311336667
5.03532693498498 0.255437981268076 14.2651705515255
5.71080515360940 8.51414664656957 2.65445529847972
8.94188825837003 11.4661493448720 7.95073143690261
6.09034332362085 12.5588796527511 4.18799120508228
8.22118198244771 15.4079119546217 9.14690171463959
9.62501411116241 13.9026653718745 4.87287094673036
7.44739853664753 13.2740854854779 6.32206024069438
8.43374601903011 8.98862171636105 9.42271440665964
5.91630500848341 10.1517718348969 9.04220550708140
6.49131226764023 8.30489041019567 11.2928968753883
9.35114601230479 11.4623406832132 15.7014752918246
7.79586592935836 11.9525146410593 11.0353622141786
9.91828265027153 14.7880485363436 16.6964613747857
10.7186867614617 12.7522978234694 14.2525558337558
8.42591750981204 14.3629934384320 14.8093084043579
7.52025881333712 9.99976033127082 17.4449915503366
5.00041874500720 10.8956208400848 16.5633918991171
9.51780823735110 2.89014230834423 11.1256998945011
6.73489814664496 15.6112801740074 17.4830908608469
0.221485214604015 4.29832546934439 14.6455879149152
10.2724815662966 4.60603582976634 14.9017472458403
0.970304632443197 0.332380123918784 7.73948058964718
0.704924442341457 9.14070583806252 7.43101492913916
3.61674139861295 3.68705497323971 15.4499351351417
8.43051561317807 4.95571444859253 2.40877825714804
4.80615932070799 8.39054212129412 12.1983625394031
9.57743465234898 6.06036297477324 4.94754062070424
==================================================
Total energy (eV)
--------------------------------------------------
-138.545852598316
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
5.10031385598939 -0.104357100326788 2.72709282758203
-1.49902514728342 0.550426650086739 0.814706219285224
2.14712458517068 -0.973334660240984 -1.436396497398151E-002
-3.41387218648834 -1.99525598266877 -1.46522947723559
0.307486932661690 1.81193772982220 3.44322774136319
-4.38535421691857 -0.289648085181994 -3.57451866066589
-1.06195401170787 -0.280556996904869 -1.82106106422241
-0.686945762850743 -0.985373472682283 5.72557170029139
-0.766374401682320 -1.11995892192323 -2.31160811717217
-2.15459762849919 -2.48488755605901 -1.35012801626867
-2.29288048684374 2.98038319538977 -3.47852902585504
1.03365583448120 0.349697902821036 -0.699574710259697
2.66549137154447 3.72012798037967 2.28189810254733
1.50283547632361 -0.304360652709706 -2.28629519446758
3.14494062842075 -1.29515411816435 2.75913706257873
1.41987715725283 -0.292555230671428 -0.125913565205254
0.510112523931010 0.804894089460925 -4.79028684306715
-1.33699551468111 1.62918418098052 1.62786588192473
-0.549885045218454 -4.00628754291541 1.09083250869522
1.15186859891032 -13.1987369497532 3.93700175783221
-2.48834101295767 -0.895642498847832 1.43472049606656
-3.14274928694353 -0.993696690599662 -0.360998046951262
0.655600693758964 -1.94515682878942 -0.221251730498305
-0.942682320959565 1.02497865259210 2.524763059760888E-002
-1.99818068169585 -2.92276113003469 -0.455503923274198
-4.11656050033564 0.722769808520536 -1.92704362091912
-0.199906199059808 -3.74256708113112 1.28645663347903
0.471233252346405 1.93283153512269 -1.11319653408898
0.794410181729356 0.182860029374770 -4.981904005993687E-004
-3.81581478570090 -1.21464513787796 -4.49937760110328
0.408704789081042 1.60023991191411 0.730059678605771
0.366579178325889 -0.274708497159683 0.692260522985871
-0.302769558173384 0.404708492614609 -1.27464522045467
0.926236420061448 -3.813988511937323E-002 0.349786670476107
-1.09963982443820 -3.08523505225446 -1.43749984156459
0.101673389465080 3.58151272593937 2.49108492520119
1.15074747187848 2.15702450202286 -2.84423843098675
-0.775762144160373 0.363223556003984 -0.802319240283326
2.33406908894938 -0.245463951048958 0.523996913812100
0.485727679871796 -2.099174044274281E-002 -0.192141492865104
0.885565834168487 0.480185284466183 -1.05978653601885
0.108819845012538 1.31688633675633 3.06772205937319
1.82409510539178 0.317786636391837 0.879973682099482
0.794349715755812 -1.18623595498041 -1.47235235284277
4.59418494241818 0.159369504283049 -2.66730318724130
-2.44402366646566 0.618202339992105 -2.96969911629555
-0.668088747922707 0.789890473679583 0.411664246805658
0.177923123597810 1.03148004171955 -0.113112755830389
-1.41618572379735 0.880205638005616 0.111363100077241
-0.338731560061179 1.62797208683040 0.789676631649937
0.110719775826760 -2.20770857936520 -0.901315307709222
-0.473464208419887 -1.69591564835919 -1.48567247004928
0.478002305288345 0.340750827157310 -0.493561935035745
1.56760766330744 -1.98389491152548 2.94236246155290
1.18223491246909 0.481171623897597 -0.940083426648761
0.968754997401691 -2.41925825542353 -3.06258514815934
-2.23737551512790 0.180024828001372 1.55314693947343
0.247520596612956 -0.114647040556963 3.41871403603341
1.46871271127297 -3.46591195667813 -0.856806375718627
-0.232386156613687 0.213504857340971 0.850710298434612
8.390139806192848E-002 -0.619862147441071 0.751365196477282
-0.337636081385529 0.831526225641708 -0.461710205110436
-1.60159512392545 1.60478563971696 0.631143523680969
3.99078606897582 1.49066816719909 1.25980323241797
1.58040961358948 -3.71404676638104 3.18645114602220
2.976847287037194E-002 1.83773992409310 0.852743019274567
0.942389081537359 2.66728872563890 2.28006965587189
0.169023898406717 0.758239692047148 3.37039258169398
1.17861043812461 -0.543711978865625 -0.476155956824669
-1.478072993706911E-002 -1.68547479603659 -3.23235505508201
3.38985053675791 -0.339436951184220 -3.43315265304202
-1.34675878743561 0.241403674414316 -0.278542323048188
-0.521203993403305 -1.17556750116419 0.593200343840677
2.04909046242454 1.57825745269386 -0.334884736720191
0.357701209855618 1.94611340163882 0.766780009773122
-0.229261284893298 2.78155864063644 0.981219806195708
-0.824648278310515 -0.420993621711785 0.374567795007253
-0.848046344996329 -1.12368742436985 0.202819931031458
1.749358051928150E-003 -0.460659069453355 0.170585960118103
3.28831835074189 -1.698908734731026E-002 1.95994880512278
-1.09024486016442 1.80518989906218 0.818624539900567
-0.345328899470827 -0.224384830141583 0.169888474056958
2.736099239230594E-002 3.40897808360741 1.21006342670382
0.517700812541686 -1.61512653819092 0.607389130906628
0.671738046020954 0.183398148208998 0.284309067292152
-1.34451709890956 -0.153119492098866 0.274411409926523
1.35642797034072 -1.87827904209987 -0.979864032619252
-0.453126286201283 -0.764365993063401 1.29463544299222
-0.849871326882129 -0.475990324526793 -0.744294196699931
-0.122195517065918 8.565827165312995E-002 1.80396622018369
0.908202315405103 0.984715250424589 -0.247327493417411
-0.124594366329915 -2.66533463591978 -1.53510308837354
-1.19611899650207 0.384809587594309 1.27069620738921
-2.01603797087551 4.292886647017264E-002 -1.43723612320282
5.77026864312036 1.09705830897257 -0.983578614977316
-1.09162092037332 2.09337844269092 -1.06454058681561
1.29642260095449 0.630289862813168 1.617820935884011E-002
-0.476301021846335 0.909092415094374 1.35916716784269
-1.42699468434491 -1.29375044216701 -0.225874986674395
-0.738422543197192 0.415103633394555 -0.661135726771074
0.723287723685287 2.01961782884975 -0.448783653185272
-0.835601585866569 1.57214650818039 1.93804194254106
-0.656708433449729 1.48647140902978 -3.89765970646452
-1.39225560659167 1.01782614576806 1.74491918584399
0.829468092326256 0.115481145868571 0.143750675404494
-4.74554817854771 11.8235515231375 -2.78962383213079
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-299.420643461863 -1104.75591518240 -372.958319510345
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
94.7337599851489 -261.378202726430 -30.6303106341851
**************************************************
Configuration num. 417
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
1.66652503549439
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.7644614637690 -2.29424307864097 0.938999595180272
-4.507730993162817E-012 17.3619382494586 3.50653231850577
-8.089974081667058E-014 2.170149965025692E-013 15.3411292714323
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.15654618006928 2.45243487124053 0.708071718097482
3.75764341945505 1.34144923555617 6.96217115100587
1.84915477900059 7.36747470346369 2.97956594153259
9.22929701106249 13.7790724743876 11.3415768234283
1.29417405105876 12.1871204851655 4.63327166201524
3.66134767926745 0.647500221125709 13.6462050574164
2.14880964836339 6.15172175884953 10.7629729009920
3.69439582499082 6.06123271982731 13.2137710956952
1.35691643276205 12.1724279527967 17.7178493825450
4.50917152413206 9.71210743484060 8.37419736328139
1.67828206858099 16.5650261698085 5.41252487658192
3.92892845692039 14.6371383043558 7.85169783322203
1.35987121893205 10.6635653804406 9.74876302220854
3.96696263432041 12.1927111417106 15.9402603784242
0.886562748406987 15.9366065674355 12.4631212455988
3.63577181575643 15.2602620920289 14.2874231373831
5.73078887236653 -0.398773077247177 15.7171696278524
8.87102120765605 1.83138136986378 6.52968808948167
6.69056097954889 5.89832820831973 2.96237969565473
9.88542325189210 5.02222760751948 5.44805611681095
6.44591753053528 2.60938057349663 8.66124398466724
9.60830697396658 0.656099673225160 14.6528272108055
6.55041273911906 6.01093951126789 11.6101569189601
8.83947577638926 5.30615196601684 14.5110384708676
6.04059513466595 10.3483472707154 18.0266904265560
9.68940350292841 8.23730010414321 8.60066368553300
6.10179550590853 14.4759702359568 5.27640612594679
8.02451685677687 12.8343355676057 7.83683018402558
7.05656570179336 9.71457317683301 10.3377449122732
9.42033801983963 9.71682852595392 17.2573789203728
7.01968688076196 14.8009614145487 13.4048733351982
9.55066592112523 13.4799496491575 15.7642765153335
1.32261132798872 1.03038248803790 1.74279780596186
3.67840666403913 2.24727336922058 5.68261539892747
1.88280429123407 4.59940412638911 1.41597224263072
4.54567771318450 8.34374623513633 7.27467854239111
5.82951978454558 4.74002873022020 4.19105935268257
2.95045745301076 6.86359434358892 3.96617291070385
2.11861378127494 1.18030321955581 7.47588990351152
9.79654695333782 1.22235061689275 7.61257169069220
0.150180950537062 17.1179305653033 11.6837308146314
3.64944001278961 3.95026924820072 13.9709120968705
0.642896710718960 5.65382240512559 10.1519632549133
3.40107996934585 8.52537355171885 14.4367032314034
5.08254473597993 5.84736617274227 12.6366429460946
2.32396699637597 6.09113521699945 12.4732342968101
2.58811516463894 1.22055839828213 14.7063036278631
10.6855027009654 0.628582669805298 16.0038715852731
1.91063002994109 10.7849184311441 3.08753762972353
3.69909947355772 13.0769784232463 7.46825900330778
1.22470722552050 14.0119070160490 4.41350249341455
4.04427676522672 15.9297804531937 8.98367569662567
5.00717911348342 15.1431289058609 6.41041373912558
2.12566436431992 15.6867957049710 6.56917502614158
3.02800251964101 10.3828408797895 9.07441196845665
0.347614053874168 10.2284722192025 8.48650990361754
3.56052485363438 6.03972031140423 9.91653241584208
3.85774961885936 13.1267982953006 14.4352532807072
0.589877236421759 12.7007835790432 10.2837268385189
3.62144184307724 -0.238993979547613 12.2215582018759
5.32940971528986 15.2118102432746 13.6125895048838
2.51840857664004 15.6838620587505 13.0209458522059
2.60765592682950 12.5803357902509 16.6785127670576
10.3567691072796 9.84654637090434 18.2939075705669
6.57050478825956 -1.03182445071085 1.46780396653230
9.40814588845833 2.89373937133738 5.34964120334900
7.06103961751414 4.38405037525011 16.6719307246553
9.69953892984128 7.37731804238297 7.13255737218643
0.240035807727141 7.72760612403880 3.43534329848741
8.19875623414050 5.97639673194241 3.70537614431344
7.47716222957790 2.58293381165415 7.46978005957383
5.12171481517630 1.44202420667348 7.99473916736164
7.62270777026711 -6.185695283984406E-002 9.16443389781293
9.84706855549145 2.19183556556913 14.3077478940292
6.49007101332843 4.43398834887380 10.4832706809932
9.37765137663686 7.62319665632470 16.3543646307672
1.43681396604441 9.37415857203530 10.7175053015914
7.89063437035323 6.07433854175015 12.6460990837751
8.11123532689853 0.294680282733824 14.8246044683860
4.99568949949640 0.246824111394180 14.2689369919446
5.71709253379239 8.63081949931819 2.73082946079230
8.95021484909292 11.5908925829480 8.07098236767630
6.11685737140500 12.7283523844388 4.29997130636998
8.23106547368551 15.5671999038581 9.30437850000873
9.64577703822473 14.0653167118676 4.96580949386416
7.46637920898111 13.4706603237474 6.43319789168094
8.44562599275681 9.07140437543502 9.48470063393863
5.90865217790349 10.2502369633048 9.14049401911968
6.51351579513780 8.37987220556251 11.3845950095362
9.44435686337316 11.6305720926060 15.8422671054797
7.82405674609594 12.0650580886797 11.1277256292209
9.92214285176763 14.9099155130444 16.7936713549746
10.7343440396848 12.8989656851696 14.4045173452779
8.44332855711834 14.4989282846526 14.9694724003117
7.50726940954718 10.1288539776690 17.5861042993275
5.03397621775337 11.0303579204774 16.6977191906028
0.273942377153957 4.88031106775909 11.7125854920923
6.80551917910795 14.2524130146949 4.21409504910940
0.110378268501504 4.23092777389453 14.7226560089969
9.84493598864120 4.47357610103681 15.0050102026971
10.1518151188637 -0.758396290033756 8.40882837952812
0.701226563484329 9.37494191910602 7.92045667466282
3.35268346977544 3.57431421203631 15.5800589587994
8.73714778838044 4.88952868781913 17.3016733057561
1.96176837006570 7.54886955655251 8.75683530718507
0.691666279142269 10.1923645640889 3.10243281091768
==================================================
Total energy (eV)
--------------------------------------------------
-101.678189468508
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
5.34729520901318 -0.214164489927759 2.79645001609096
-1.45391274915585 -0.275254485710930 1.78840932093607
0.848515868796990 -0.517540067464004 -0.456290677783910
-2.37218610294330 -1.50657919661944 -0.785294493382713
-0.361903412984455 3.40315679987664 3.61220158311087
-5.05037871793208 6.736538257991831E-002 -3.09605829959205
-0.348330379391985 5.021324320839763E-002 -2.58274168432628
-0.251029958568873 -1.35458478087342 5.75125717313976
-0.690544820205146 2.45416447156330 -1.58545992351212
-2.33067767357529 -2.52365836602728 -1.17832579910031
-1.52090240719438 2.05252935486690 -2.12909342292423
0.861173845396162 1.46039383734844 -0.334254778689534
3.96703976239256 3.82057617835227 3.53250114071048
2.65891091526533 -0.979417183872999 -2.55310602328730
2.80652198086311 0.836371498941827 1.38319661646823
1.34750292894740 6.191851202869090E-002 -0.435374048136084
-2.68299158936143 3.19252989943018 -3.65859779769287
-1.45330713952484 2.77065281030527 -0.411958975555341
0.716231160892181 -3.89278232755838 1.44790359193116
-2.95457377608110 -1.47881318291153 1.25813305166799
-2.53597078881420 -1.11220738553234 1.46704571302677
-2.17863388715358 -1.22157075025439 -0.876004768336552
0.470308171912767 -1.53822776762455 -0.905661764965463
-4.04972124611704 3.45678096592975 -1.19010981485318
-2.49777023855882 -2.52277609751853 -0.660978704748985
-5.20746558342284 0.965067713857158 -3.08179290483594
-3.69351448473357 -0.372308698659514 9.19796692630073
0.344350388568974 1.90025131658674 -1.51744347066343
-0.212242496576208 -1.23318891775469 0.809816927410654
-13.0383133501404 -2.80408108395196 -14.3370006401472
-0.171658396482331 1.46442654768598 0.900868195510105
0.936054960060376 -0.490816691405433 3.882522668457841E-002
-0.458535640505809 0.629103274969512 -1.21968713126455
0.633404041930506 0.792499735515276 -0.934561687607397
-0.751520045550918 -3.55313938736252 -1.76663708261000
-0.102721046896424 3.31021691343750 2.32677183229546
0.949149989812125 1.98987329981483 -2.72237936745620
-0.282497249339793 0.184516229970114 -0.219504394214169
3.28668572409582 0.433567261885592 1.962212069314323E-002
1.55042728300693 -1.98717771609654 1.48454584941252
-0.810433144285033 0.137173316423699 -1.62053640011566
-0.605628599508610 1.55048592919374 1.80232581260477
2.16008441696289 9.015348870741670E-002 4.14318583840371
5.727382344463811E-002 -1.38859680225844 -0.398694835745171
4.52952424119145 0.135677760450825 -2.59107135013799
-2.96346937001226 0.618448216066958 -3.21921002119674
-0.762998661052866 0.703000124062096 8.577223959041044E-002
-7.330388328571832E-002 1.77803696358486 -0.287708165693549
-3.59722248524826 -3.50820018718303 -0.548030948670058
-0.614217316677902 0.263788693310794 0.646458773355622
0.314241941930977 -1.93265105789524 -0.477734325175211
-0.247449304291273 -2.07529104141163 -1.70159524258034
1.01465759813866 0.147780202118152 -1.10622824254058
1.00669571125756 -1.23307795332016 1.63186779641245
1.05300503176529 0.588234924967818 -0.941061278885906
1.60763192988050 -5.37599149086985 -5.14967160600622
-2.48657372933851 9.816369909663628E-002 1.21951465854717
0.159201880744386 -8.886936044437578E-002 3.19551459365051
1.50434571681014 -3.43090029572297 -0.832646906989609
-0.733703862937124 -0.353805015764016 -5.421684539230976E-002
0.536970882944315 -0.535071945010253 0.629379627437409
-0.354347880427406 0.629494480693041 1.617885642171976E-002
-2.25155730686272 1.23885143286108 1.20177069043184
11.5957004898550 2.35387236944799 10.3159497974053
2.71962911837255 -3.42317345483848 2.96917939841728
-0.633826808193391 0.148929019923407 1.29532153164877
1.86975834982177 2.40485243507720 2.12496621726202
0.350268817367199 1.06746107041215 3.71125313675094
1.01346734559201 0.308882527743522 -0.882190810151329
-6.441617024219268E-002 -0.744834357521073 -1.57301473831718
2.99586344922409 -0.531993601030370 -3.27931648386352
-0.513041473652177 0.336021417691705 -0.173331706378507
-0.229200298781175 -1.22065192384995 0.463428195515185
2.41767072767572 1.53801424481691 -0.892404762593045
0.402147603987688 2.96843211480079 1.25044921737437
0.169450359089178 2.82084063868937 1.24830371184968
-1.17100338338038 -0.313425903890639 -0.440849230953352
-0.808292171602330 -0.976853580209007 0.206997181491418
-0.738411422533831 -0.267781758576417 0.416212236701963
5.76786690376047 -0.917303164691476 3.13171430796847
-1.14170064822776 1.57530160837524 0.985794435800464
-0.658908865246707 0.203887098564237 -4.079359835040464E-002
0.529454219032691 1.86344661154137 -0.167081363903999
0.480370517563239 -1.58553321236458 0.459192681929311
0.532093931339897 0.181236435151162 0.212736860108241
-1.10951031032897 -0.400279188033268 0.858731127104753
1.89779855106416 -1.88276462308268 -0.988829410667806
5.036780858314174E-002 -0.332552450048564 1.39409114001311
0.888542809664896 0.179457641065377 -2.00179315306812
-0.571695662155180 -0.353859984110920 2.10196274382586
1.04278475744072 0.950924583581780 -0.146375030195027
0.288409601649240 -1.88371291250258 -0.870338438809563
-1.05647303277578 -8.035818553718554E-002 1.68370543677486
-2.25705411650912 0.544836827787882 -1.66912740023878
6.38142390344417 1.00930525525674 -0.833070171132458
-1.61555635414447 2.32072850559317 -1.19519868786002
4.151694454620187E-002 0.589476487436147 -1.97301570624255
2.95658985281961 -2.21209939940883 -5.82731443104009
-0.966964890791174 -1.66785589391602 2.164475850005922E-002
2.55269132251496 -2.24046460303524 0.706610686557347
-0.215869286717961 0.741559479873835 -0.278538478754841
-1.64059578546253 3.50752133615880 3.38769204004323
-0.540510231100946 1.64275577051196 -2.29076546497904
-2.62060175303199 0.138390629307652 0.642751488632020
0.265640163068962 0.263184628767107 1.24108234064195
3.57034736047181 7.074961725862301E-002 -0.164975179033733
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-292.374241127598 -1120.94377560636 -367.934665016691
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
99.6591697190521 -255.145904802836 -29.1265476268293
**************************************************
Configuration num. 418
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
1.74974246387729
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.7891823283894 -2.39026975728797 0.963548238192915
-4.571965002656919E-012 17.6105353982874 3.60690026623253
-8.427085273752597E-014 2.208041383527559E-013 15.3812724930121
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.18067745114376 2.46941035135828 0.726057338318122
3.75443123086682 1.35628963310035 6.99936352943757
1.84715957617372 7.44785000906032 3.03491673872321
9.26446974791348 13.8908767794039 11.4920813283494
1.32887971668519 12.3635779085470 4.71606009074601
3.63000557841875 0.602893771163187 13.6723473436645
2.14841780976945 6.23500006854129 10.8276216566961
3.70967583927859 6.12198057368607 13.2936928400382
1.34700089381925 12.3168458808870 17.7870358188111
4.51622686879967 9.83309093677660 8.46711867172250
1.67902007799900 16.8203146030418 5.51125524528993
3.94097301083143 14.8077701118047 7.95853896992443
1.34025879597346 10.8426582980380 9.84122859361606
4.00412706723040 12.3942783686543 16.0771846559577
0.904136617538819 16.1557102780077 12.6056230895018
3.64517494939667 15.4476600739420 14.4223659151662
5.69325502333336 -0.503892950967912 15.7692541468382
8.88092763427274 1.82106743687826 6.60392433390290
6.71356714027183 5.94758728258474 3.00175967532900
9.90591111775436 5.02465157835377 5.51524381783662
6.43588581972456 2.61777039716519 8.63226806064677
9.60468042688385 0.622191693989760 14.7418605606639
6.55820545351490 6.04731068406237 11.6697542184946
8.86448347985978 5.32378413088739 14.6105621974486
6.05016284537882 10.4396814527135 18.1733998236389
9.71026813123500 8.30012814024767 8.71438574412206
6.10856014533953 14.6238466146758 5.38462438989913
8.04686795660161 12.9798883102790 7.95590205585704
7.09588149357857 9.79611247988929 10.4294400794027
9.54892278131555 9.79602314279702 17.4606368536512
7.03795519242379 14.9980364557297 13.5378704535644
9.55904930175944 13.6315395989570 15.9347180848988
1.32616151597079 1.03637139336645 1.71522268004601
3.70407884199383 2.22850164394084 5.73909836295870
1.88029759762754 4.62528581683939 1.44574790896963
4.55170454547923 8.47465242655638 7.35892004987132
5.82931309943536 4.78626314345132 4.24878475225989
2.96224156607257 6.96107656456629 3.98964221891485
2.13671318720252 1.14486363438995 7.53370407342235
9.79918375975254 1.16655894261681 7.66950334554446
0.200477683527499 17.3336890746981 11.7850348760819
3.69569828755916 4.00501983962410 14.0172793616174
0.636118012499158 5.74015967639179 10.2329708821088
3.41961086695107 8.58803308642821 14.5109924858277
5.08421236372261 5.89925217401679 12.6898399166459
2.31215151406494 6.17789504727427 12.5352925026774
2.60732203588330 1.24768470194070 14.7664306964781
10.7147575437325 0.554197326691492 16.0801187601534
1.87041304369672 10.9682897096400 3.18222257637649
3.70931854626522 13.3186799271786 7.60358622344501
1.19094988196594 14.1644440296237 4.50484502208527
4.02668911593920 16.1227099399062 9.07134332197256
5.01526752951955 15.3277784596974 6.48908143194056
2.13285268031490 15.8906206741661 6.67201953897899
3.01048373268605 10.5077007344714 9.13865536213326
0.373008251412273 10.3818241393482 8.57428685894994
3.56330466108640 6.11093089879992 9.97669890847090
3.88287784112126 13.3251884264344 14.6113440115101
0.616620344622504 12.8145024557840 10.3559632494114
3.62951903205215 -0.279233536598363 12.2787744419049
5.31109718778352 15.3907898467881 13.7643964633956
2.55810525048891 15.9016171800261 13.1201174610904
2.63235670067800 12.7347775302034 16.8008812356766
10.3926566812757 9.91244270362642 18.4264912875583
6.57999041327136 -1.11321764419805 1.46465673940357
9.44355807881047 2.88895751183018 5.44519530736143
7.10026026694046 4.46601089258539 16.7511161112482
9.71932951162487 7.44092008729215 7.24476320701339
0.217458956093658 7.81391730845496 3.47228198114477
8.18990580724604 6.01543693977744 3.78397974122920
7.55502165075478 2.55435809197646 7.48472842570648
5.09172053293663 1.41868075273290 8.01360867013228
7.64142591185752 -8.375194813601464E-002 9.23351129589927
9.93033567647378 2.17450653864723 14.3956304273622
6.47682644767206 4.54777376294389 10.6054954629051
9.38843567665969 7.75335352658214 16.5080038891029
1.44202273476810 9.50403045665603 10.7884092923845
7.89860487552123 6.11206954475285 12.6907508057014
8.15734698318385 0.238601239205344 14.8855554378171
4.97219254342108 0.234034771734478 14.2917342726734
5.72567562763792 8.74473147238325 2.80567177929475
8.95958907033777 11.7066797652745 8.19702594076848
6.14579002384195 12.8938874219946 4.40822990441280
8.24339365936303 15.7158876812207 9.45793823159807
9.66229685219514 14.2197130699833 5.05819563427082
7.48258610412715 13.6529640866437 6.54095720221100
8.47059858362005 9.14467227156417 9.54531738993457
5.90226192721792 10.3449915317430 9.22903942746158
6.53885773804445 8.45223567136155 11.4656871667450
9.52740537155058 11.7952073074441 15.9798889848161
7.85472119725851 12.1846663292516 11.2192671018269
9.93203273559868 15.0297191176761 16.8966584915089
10.7475637525855 13.0400991559726 14.5575521066033
8.45722779480350 14.6347947515739 15.1189372656320
7.50749764314189 10.2490771075526 17.7260389307908
5.06197895101969 11.1677686467625 16.8245078556611
1.60399746310031 4.71985390882956 13.0077839568485
6.96675336865615 12.9197000183755 5.85057732242742
10.7518536532033 1.71009102683927 15.7511292446038
9.57828734931752 4.27372554899741 15.1043620861495
8.72842510005217 0.242154072504922 8.16336031601561
0.621327571713022 9.73871654335643 8.50486386459983
3.07857123634620 3.53820287496873 15.6323829651573
8.90199850913320 4.87005962311700 16.9652476882863
10.2078057610204 4.44158005281460 6.61966101401879
2.52460212519441 11.9403578687207 17.6722078468895
==================================================
Total energy (eV)
--------------------------------------------------
-63.1526635077498
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
5.16988234356958 -0.156756105221997 2.30552191991359
-1.55929821977794 -1.44826360208686 2.72396685359777
0.469858705053512 -0.271125039663861 -0.942157091677729
-1.87442483944008 -1.37210212119982 -0.588850341255442
-0.226578721027381 2.86202280629854 3.32255452330068
-4.85501964442555 0.502660845339326 -2.09680475766776
-1.32982091275851 -0.317200361184890 -4.13078752737622
0.229893457711374 -1.07437003135199 6.20199170820642
-13.8309743879580 4.92199321088579 2.30669824614976
-2.46418132348015 -2.87714427505153 -1.60335717307841
-0.769968288575908 1.09467059126783 -0.875072359831742
1.00900235621433 3.32358573640218 -5.394395589321394E-002
4.43801564462687 4.64977953460798 5.47093177966180
6.30898328722833 -1.96282538055910 -4.40744025153894
2.50543526055065 0.924190299599621 0.829524210799478
1.08404392305696 0.479345620084320 -0.654006785411161
-3.32087071039974 2.55014735369182 -3.85699106712708
-0.822537235823445 3.50136550035395 -1.09840202231218
0.743171417446068 -3.71463809029364 1.40919554101370
-3.48967804697366 0.176079572588905 -4.36458516870814
-2.35763627086960 -1.21242584514602 1.20694606217634
8.643679407118345E-002 0.630360547690635 -2.14043651266386
0.258846705560751 -1.70647037383766 -1.24918210436093
-3.22513323653815 4.61447947808341 -1.34071184093987
-2.49890219843922 -2.42304149704781 -0.706249560115359
-4.84616611445803 0.415593083929185 -3.75155023018541
-1.91213988523730 -0.334986924270339 0.381444954406713
1.70175086725474 0.585432636044024 2.00018760253900
-0.759061779004860 -0.907548982503282 0.893923413506812
-23.1519912684796 -4.80978810945618 -25.8537370605188
-0.431883728147646 1.17240695083848 0.986057764321609
1.28250942942539 -0.799600385355240 -0.635661376616012
-0.556948485259386 0.819908680806198 -1.02244104887927
0.429288635276039 1.71539426422880 -2.25592139058415
-0.435833993402405 -3.77191436884284 -2.03236959358638
-0.154781836531086 3.10266883332969 2.23923889735419
0.941129058401196 1.96862469100970 -2.56961845953171
0.398720044776305 -4.031098120849826E-003 0.385595288034991
2.93823315608132 0.501708719007315 -2.561449799141068E-002
-0.813487215878643 -2.57859324631057 1.40182014648320
-0.392869348760997 -0.725671781633838 -1.27470065557670
-1.45777183972036 2.12241393887839 0.481823276905939
3.53410627635689 1.22238907335576 1.53965696754304
3.819707284438145E-002 -1.50759927423305 -0.549858595522016
4.29075736139162 0.145426697051733 -2.48112941399239
-3.63880752969175 -0.800826041221266 -1.23002377958745
-0.846374193822299 0.513753088029736 -0.214551127812049
-0.172029444084705 2.28860873553976 -0.377228293553211
1.19318522533711 -0.555059409922151 -2.68941824884197
-0.783172002493897 -1.51844754636210 0.477641252873916
0.241727166350312 -1.56363072204096 -0.465019663023259
-0.189317701147689 -2.47653710735185 -1.81073479074509
1.04265820424549 -0.171422824204446 -0.388286821393414
0.366666764440796 -0.387108657009216 0.238969402126385
0.992502418143978 0.557699384434069 -0.739229151837122
-16.1945564322535 46.8078665218898 5.52286274352347
-2.44476317690996 0.167501032714589 1.86865847229318
-0.238042888307907 5.415646402088659E-002 3.05722852421196
1.46660695022326 -3.39675183722631 -0.867760411045200
-1.05050879203964 -0.860114345694163 -0.766957921017456
0.943893660519216 -0.327443898623094 0.488198456816197
-0.438959703643685 0.461906672861896 0.371944644217032
-2.63071668770816 2.44851170171775 1.79925931254932
20.4322453447864 3.87286366616773 21.7595269935789
3.22470457731664 -3.70247852068317 3.01906617874062
-1.07684665742462 -0.221080264879265 0.716086378819176
1.77651365624032 1.98548221196339 1.69349361492191
0.319103148379327 1.23493149458189 3.87984489509686
3.023564377684410E-002 0.190409903034912 -0.549798003121251
-0.282618212671669 -0.353451819374275 -0.460438751494122
1.69790079174679 -0.416247128973391 -2.62646235169187
0.326358321181002 0.483071059074939 3.373263409157834E-002
1.11986535547245 -0.119076350259006 -1.38260716286631
1.68885918359753 -0.146859921026655 0.541691649603127
0.548147454460923 2.98423242399359 1.26608181755696
0.302114933931513 2.56993665089003 1.18969804316107
-1.14909482268220 0.656300503749300 -0.728586152926019
-0.931923585857684 -0.602416121180108 0.206839660039033
-2.79961607438854 -0.977052798407912 0.589010950992155
6.08448834731447 -0.878926897936177 3.44627187068801
-1.40292230792735 1.40553624287576 1.01525104060663
-1.25470131973824 1.18834811346140 -0.760534244697295
0.481886027201200 2.86529546857709 2.24284637488489
0.444364608787001 -2.03158454266513 5.054487555148826E-002
0.565890277650336 0.174531807330547 0.193954371155403
-3.04158610917542 -1.37425370252753 -2.45692697551925
2.00134560838500 -1.83846499452120 -0.744482289706639
0.711698892098814 3.562484863229046E-002 1.82768005239894
0.918429011205814 0.187130371012599 -2.01129098685994
-0.875695195942318 -9.007193003318564E-002 2.47039493321916
1.03292203979847 0.742647944942541 -4.182209171861759E-002
0.480637389703237 -1.40046061709042 -0.231966957493476
-0.755419375027438 -5.989099469456775E-002 1.57446371838921
-2.42776802479880 0.796487244052706 -1.86322600884422
6.33731560615923 1.01571409197641 -0.767872070675665
-2.11103436473871 2.40327417087950 -0.979623956258255
0.926829581482557 0.850536987899515 -0.466254226578558
2.02732327914824 0.122234850908558 0.686358335989280
-8.432491099792146E-002 -1.81096191415722 0.836173045199934
2.25840741562828 -3.80903902214616 1.45113472697159
0.213605701703597 0.221359570185999 1.36315052639977
15.3021119774908 -49.4443813924154 -8.42583206064050
-0.763007284174594 1.40493635069153 -0.807819224092945
-2.20639930084575 -0.114301794289603 -5.991419268082188E-002
1.76729101074423 -1.58636469147506 5.65129714822744
10.7564959074857 -5.55385735086390 -9.331227678940714E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-272.717385386693 -1117.15007276814 -357.552911158166
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
91.4513893392425 -259.328982815607 -24.5250389398350
**************************************************
Configuration num. 419
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
1.82997003330106
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8128862990086 -2.48276646929963 0.988562931972305
-4.633394800540755E-012 17.8505822483096 3.70414924985645
-8.246209301471889E-014 2.153755742208207E-013 15.4198676022721
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.21104692684361 2.48514522920745 0.745666329759780
3.74466734880576 1.37066449866800 7.03586093930664
1.84486712558082 7.52631220385616 3.08065377471665
9.28922141302300 13.9997111493058 11.6400720903733
1.35738150821089 12.5385392538595 4.79693288366067
3.58963685449608 0.567088072278574 13.6924942863676
2.14931238600528 6.30734013708866 10.8821180638484
3.72829216527555 6.18409949482269 13.3806178625079
1.31552673739026 12.4623010785196 17.8640072038155
4.52115347376334 9.94274057798602 8.56079040472114
1.67887330697818 17.0642876952788 5.60961149380206
3.95976384425011 14.9747873550101 8.06020388484372
1.33295357871571 11.0197767428800 9.93256172537621
4.05213576578789 12.5832329184065 16.2072989145020
0.923905756322567 16.3704022826605 12.7462246159728
3.65178010695686 15.6290737778929 14.5555344018042
5.65899992268251 -0.589186544293843 15.8100175170363
8.88653399544800 1.81453147804438 6.67548255594558
6.74242704747278 5.98309283703268 3.05153066539804
9.92055204904979 5.02790455046208 5.57839520855843
6.42321437669184 2.62436180879402 8.61168391921857
9.60046062411036 0.592655652338383 14.8173194609751
6.56265164403036 6.08350694177297 11.7319218309657
8.88269207587356 5.34938121576914 14.7067226923755
6.05374309509163 10.5300036391051 18.3096200843653
9.72412501280012 8.36117718368523 8.82074758087612
6.11710306725967 14.7679243939242 5.49371672488924
8.06841480732223 13.1260096306657 8.07330768440402
7.12749876590973 9.87406363601038 10.5230833540715
9.63802019133038 9.86127930029255 17.6177218577635
7.05145184429491 15.1838029358282 13.6712905710696
9.56872047241513 13.7697006913514 16.0989861074677
1.33343295936061 1.04031892121555 1.68534108496804
3.72878503394502 2.21884151367475 5.79531135846903
1.87355303802762 4.64599087257049 1.45572904875953
4.55676178572713 8.60685935446895 7.44515368190060
5.83227756967554 4.83128291726344 4.30304329376166
2.97935720000232 7.06353930292932 4.01851582499059
2.15283100860401 1.11926623777092 7.58438386280675
9.80050369372158 1.10634250354857 7.72204263299815
0.238427137891659 17.5444519546845 11.8845713889456
3.73749122802164 4.05821884437899 14.0636035201548
0.644109020925494 5.82099607906112 10.3217113903876
3.43890484265015 8.64934679484941 14.5796387924103
5.09648008418021 5.94903047312473 12.7315570813806
2.28975675131040 6.25446237618919 12.5874951167265
2.63017391710021 1.27095295309735 14.8278946089329
10.7461704813664 0.486588499182337 16.1509513689304
1.83864472480459 11.1353721265753 3.26427074005542
3.72166752652593 13.5377999138785 7.73085519244231
1.15468693878753 14.3082019389395 4.59377082148849
4.01510742219996 16.2962759229465 9.16033626673013
5.02254374212850 15.5022556184449 6.57545358629103
2.14395658535914 16.0849801398977 6.77188921424910
2.99222982587619 10.6256377953655 9.19515281330206
0.366937859131089 10.6380754270612 8.68476720238377
3.56846578398267 6.17902191531938 10.0385668061811
3.90926790948696 13.5183588139267 14.7899331091749
0.647263586516392 12.9256788733707 10.4303417805644
3.63604428226037 -0.311915676153882 12.3306626804570
5.29379118418487 15.5675028351906 13.9008807318048
2.58437507539875 16.1115486200836 13.2194186665994
2.66060920405649 12.8946821742260 16.9134698534868
10.4587879827944 9.97956692128725 18.6070186376427
6.59264824026986 -1.20829272882479 1.46960440652911
9.47225141564289 2.88254640762446 5.53392471271262
7.14484634604163 4.54687743199205 16.8351273824667
9.73881742118733 7.49945655968786 7.36045508992988
0.200812456510465 7.90156141706824 3.50730902451879
8.18174120293698 6.05769692956824 3.86067559423853
7.63521535236499 2.52591985859946 7.49107357187273
5.05767253700087 1.39402442453249 8.03591664095696
7.66277885403736 -0.116098451567462 9.30216232095880
10.0095390302654 2.14930397147239 14.4890600610846
6.46302457303351 4.66507307221113 10.7252358627131
9.39966685803981 7.87897816636205 16.6584053432457
1.44686583070716 9.63120331988096 10.8592369616969
7.90485955501465 6.15153543976644 12.7392736532024
8.20031584372516 0.187979113013321 14.9494791202030
4.96443621241972 0.223833868956188 14.3293411721756
5.73272675331989 8.85622878090022 2.88764627684576
8.96936054724104 11.8167635546380 8.31242836029763
6.17459235289994 13.0671119980986 4.51629444897998
8.25432313500368 15.8597948341037 9.60551068986183
9.67562003495064 14.3679525591928 5.16650613011764
7.49173354189358 13.8247033102836 6.64572942718241
8.49905014676001 9.20520584312750 9.60776439682770
5.90258801260648 10.4393453738910 9.31945696354951
6.56068407978638 8.51565465840987 11.5316082133107
9.60901707599334 11.9449233426804 16.1269269930157
7.88662822977386 12.3073407037245 11.3087036407220
9.94442119343681 15.1513206540638 17.0080262274843
10.7509889424393 13.1747254852059 14.7165482610392
8.46545803278413 14.7691132167880 15.2571329704152
7.52897243258922 10.3637551023924 17.8499298939670
5.08480886210822 11.3069840035005 16.9497568165465
2.84248928282015 4.60030145843892 14.1384447707807
7.17818408653807 11.7217296391957 7.37279430243435
10.6321821988762 1.45495263117928 15.8624712994662
9.40300477983599 3.96264970392428 15.2812981534723
7.47831616313719 1.15916073163618 7.99705231008249
1.12347600010415 8.29150210449341 8.69497056558163
2.78650108256981 3.58052502082456 15.6486889447965
8.98658996772186 4.85687414993564 16.6625839024395
7.96811777919921 3.68464754756554 4.04259388266980
4.62951170691313 13.3009415375091 17.0120124892094
==================================================
Total energy (eV)
--------------------------------------------------
-34.4135879162677
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
4.64289612437966 -0.207624806731363 1.77979473549454
-2.21687449949893 -2.56665123978496 3.33514290312898
-0.382042644023726 8.547694699054159E-002 -0.993356566465348
-1.84089640216746 -1.51485799932996 -0.587041703451220
0.317102979098486 1.55884050026021 2.41880655366625
-3.49702858154040 0.579609286654777 -0.545172700665392
-0.555312320980201 -0.555899109899718 -1.81310517591344
-1.74514165021917 0.859166626229571 3.22196744309630
3.51527483312932 -0.321358708799145 0.104749466248513
-2.43952761022327 -2.47840939484093 -1.52017752008458
-0.198692894906518 0.104743403478770 0.179545670891891
1.17653930121472 5.22665789095885 0.215200187790630
2.14577584967193 1.73518433897198 2.04771325779355
0.388310835006307 -4.33774713965915 -4.40801047256107
1.91900390882162 0.863026078427270 0.786698111313820
1.38706253079139 -0.227060719641443 -0.736272722878818
-2.30439839372965 1.84866284793674 -2.71477752437966
3.76118666549346 0.342170741618825 -1.74132776805952
0.282033023459919 -3.64655595102409 0.606133542561477
-2.83040845114556 -1.04205170494179 1.41545806057527
-3.59080219930059 -0.452556875571188 2.26444862751758
2.45104182605467 1.91656188891228 -3.54596448862512
0.353952172857305 -1.30263553330739 -1.10396465529004
-0.814478245885803 1.67739814039538 -0.344839516548569
-2.91839362574778 -1.42434060382368 -2.25376636066377
-0.582493950652026 -0.439193211961250 -1.81427463631340
7.939432949084803E-002 -2.98542881998559 0.815025730451544
-0.975775504002368 -0.759781180190927 -1.57234593494218
-0.335022842001800 -1.34006471115347 5.491834857884476E-002
-22.6893548203985 -5.18360549014694 -26.3230775737985
-0.694217731558699 1.02129304483154 1.10511832398387
1.20942012050278 -0.846747268523719 -1.16042347762843
-0.622069551177718 1.12971402862703 -0.970370712250696
0.423866268050319 2.63153421842813 -3.55729454946903
1.764983274483941E-002 -3.54640252860601 -2.68160433020715
-0.361459369456749 2.59283588375279 2.12231168758793
1.25199186449632 1.34075260946631 -2.28254960424848
0.444223187618159 -3.804186748115885E-002 0.411448917946118
2.65312638254624 0.501585300466529 -1.755451952644321E-002
0.109155635109658 -0.767335798579693 -0.265084686622835
-0.280293784051582 -0.963131346728889 -0.969896583602126
-3.05878901693342 2.11478994565072 -0.528762966008656
2.87368258530499 1.12858893782942 0.658282500898549
0.127385349420027 -1.37830331165369 -0.508105937928186
3.41754845534425 -6.090944283122104E-002 -1.80404256422093
0.178243384586771 0.326418877726917 -1.04203001286624
-0.907122647650217 0.442735634684987 -0.515361466229685
-0.650078109319644 0.649415485824920 -1.45808636309847
-1.04639964087925 8.592091830038029E-002 -0.488905777761232
-0.888624638650716 -2.78939577545574 0.304191040987626
4.366419544002429E-002 -1.26517442431449 -0.735133889665673
-0.142419618347692 -2.70790090686203 -1.89471537311127
0.467419932191083 -0.240502163318851 -1.614583717668578E-002
-0.155581809959803 0.315540799494073 -0.887235925106289
1.84015890005121 0.541754465171470 -0.621622970175338
-2.56225083245562 -1.21853519039006 -2.43520778447345
-2.36035402540215 0.172681693253955 1.43526228346820
-0.617028156452679 1.04890841024134 -4.917666114141055E-002
1.39252761949559 -2.74869092229308 -0.676530645730976
-1.22424740416832 -1.51369548609764 -1.50263709755039
0.985709609000238 -0.114270844415202 0.431570738100003
-0.431941852819709 0.266771461865752 0.843154602120325
-5.97203578156380 0.896143567712002 1.72438590654143
19.3152832642298 4.58358236791435 21.6643579661942
2.16561946758253 -2.10022391888760 1.43086117840247
-0.934544536170246 0.705111042506409 0.358381523501761
0.864090017093624 2.05221762737931 1.53523469437794
-0.130605643260525 1.04051754454868 3.15776958392590
1.67038235312901 -0.142190782391437 -0.989632584854586
0.110986145104973 -0.782642288106680 -6.355158164873001E-002
-0.938640884517917 -0.275970014888255 -1.11998689134842
1.53803480475004 0.897118647676698 0.413744524024057
-0.828358968089006 0.607764604864830 -0.791773103530572
0.280138555133414 -0.827697146353027 0.713239896061173
0.485648274370218 2.20781954444389 0.698425083979262
0.500135348152604 2.78041858499192 1.50602576628225
-0.850194163237010 0.251543613223030 -0.560132104410825
-1.02967074620869 -0.322656394222673 0.214855989538690
-5.39763037662798 -1.90843490540752 0.863624167479056
4.99565237922183 -0.757315014770380 3.28544471068996
-1.25164180083614 1.00067805022616 1.10081629909329
6.631278419041673E-004 1.72092572012766 8.266359837071965E-002
-0.536306196995232 3.03266994231406 0.902426286372802
0.439171720672320 -1.62191794094525 5.634026931272656E-002
0.542269323667615 0.127927738597148 0.154089792360629
-0.287188941293217 0.707881233498950 1.02534764245407
0.257552502970492 -1.15383901339175 2.790583293220486E-003
0.906095677105882 0.180174182664508 2.12083857054867
0.893387955574355 0.548487243328902 -1.81025450733745
-1.04972364057260 6.784320744788927E-002 2.82026198525710
1.24083615727565 1.03596223855694 0.239013216816479
0.565344522133121 -1.24996831802185 0.243713187149372
-5.384978502926697E-002 0.278134545294307 0.780597326203221
-2.38047207203561 0.771444640874900 -1.86796440317394
5.52787671559863 0.801923087623730 -0.425731294301442
-0.530561868337954 -0.618963955144106 -9.536196445644277E-002
1.64306183876647 -0.755246912422542 0.433567751128530
0.302064172392427 0.865282715707027 0.259978963739081
1.84587127239132 0.345466027379122 3.30416180575289
0.349191690583457 -0.944146650246897 1.10587911328206
0.263504075009172 -1.41119866370611 1.43462287501955
6.378879481528694E-002 0.627809794890999 1.02934496781015
-1.21815749978997 0.538469920309121 1.31190108040082
-1.04116485651027 -0.893048759198400 -0.824462305961730
-0.337022584939930 1.15820315086841 0.135850823261134
4.51499293635600 6.04220934711491 5.05416220602384
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-283.163287505208 -1145.80168449867 -361.787480478486
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
111.862554268734 -258.947426300184 -29.7067288712785
**************************************************
Configuration num. 420
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
1.92124383795269
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8350878195570 -2.57162320590659 1.01266127120578
-4.694329008148994E-012 18.0815504738888 3.79889532267816
-8.150147892445628E-014 2.115609033389249E-013 15.4571025016391
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.24602525095008 2.49794099648910 0.762227811213236
3.73020361753664 1.37155513653852 7.07715701034276
1.83741909440266 7.60294214370510 3.12557851788024
9.30751903306555 14.0996238018544 11.7809745010129
1.38590784266836 12.7081480349939 4.87954055206691
3.55397820884489 0.531694648324532 13.7115955553604
2.15472743136045 6.37788001535639 10.9312053883059
3.74679640523170 6.24441787461860 13.4686206759811
1.28993872156013 12.6027780367914 17.9424515127307
4.52263806036163 10.0454218665811 8.64263782439909
1.68130882399271 17.2995974214083 5.70423682167806
3.97787882129158 15.1516187799358 8.15813838920812
1.32317539563248 11.1864810824269 10.0147968883361
4.09459475962221 12.7573067790205 16.3311951027900
0.938079731966966 16.5811056007029 12.8827245916159
3.65780829302537 15.8018268308756 14.6873744353389
5.62490626816216 -0.665296737659234 15.8478011550192
8.89872441766847 1.80448071840631 6.73905351321429
6.77142362939653 6.01412151587761 3.09959190092119
9.92690427643265 5.02882871595416 5.64274206764114
6.40414201799001 2.63291778324140 8.60146137634361
9.60598501012785 0.563662463425726 14.8873772441676
6.57057603107105 6.10956608177300 11.7925374815315
8.90375442613944 5.37870309226974 14.8041390446788
6.05695831972348 10.6158301955790 18.4400947053348
9.74127596480982 8.41870516705271 8.91792803666273
6.12619609228818 14.9107396184065 5.59788771147295
8.08316930143963 13.2612630178510 8.18553349115883
7.16190601520809 9.94704564331673 10.6152756591863
9.68907932109000 9.91420468444857 17.7362165480450
7.06672763620517 15.3645949256995 13.7981695929311
9.58429657328447 13.8966684046064 16.2577485864834
1.33559660673311 1.03690945789559 1.65913116153384
3.74882415653482 2.21439483082480 5.83722961559114
1.86869046732072 4.66147076969526 1.45085932796480
4.55513605743016 8.74238457019288 7.53089884396609
5.83526904182238 4.88402345755444 4.34637577460178
2.98845176169300 7.16436162076762 4.05248933285628
2.17981543780719 1.09779138329527 7.62809300399160
9.80142129375136 1.04838897550745 7.77475824147619
0.270822957868441 17.7470373347090 11.9747769475201
3.77235509893565 4.11688284503727 14.1150529545121
0.658860613729609 5.89635664799176 10.4123880164139
3.44989921761311 8.70767108060067 14.6362422892492
5.11193854532568 6.00157491628165 12.7740764396682
2.26306000997371 6.32633792708424 12.6391703058534
2.65447980932154 1.29133463984641 14.8799373944411
10.7736903676459 0.423290354404489 16.2136569027043
1.80625829500701 11.3021312179411 3.33419675410425
3.72859882085463 13.7394609916550 7.85028143529954
1.11699616221470 14.4450262682181 4.67563267640225
4.00482388899124 16.4550685866145 9.24717142438301
5.03794577892854 15.6708683293807 6.66091099752508
2.15461981149707 16.2755124632186 6.86509625960056
2.98126844132846 10.7408894364421 9.26211013526131
0.349359257079020 10.8780532519821 8.78301463010768
3.56402514799597 6.25285732569396 10.1083907379582
3.92928362659651 13.6966756002864 14.9556684395669
0.674846550148593 13.0348034600658 10.4995699965606
3.63966395496456 -0.352454164140660 12.3722810899227
5.28400091609731 15.7362598317864 14.0323897413713
2.59853439298421 16.3100554534190 13.3169876165375
2.67458420356640 13.0563788335434 17.0328922313183
10.5713553448214 10.0603383662070 18.8307310899026
6.60989090744790 -1.30161113390256 1.48032321264764
9.49678659438921 2.87965685727674 5.61819947089112
7.18600902122141 4.62046756195736 16.9241614765247
9.75638229474781 7.55765370791276 7.47963025786629
0.185924370753696 7.98153919934293 3.54384634363335
8.17667825646287 6.09224361996548 3.93766690079212
7.71228996062156 2.49396073064428 7.49725436632428
5.03833025089932 1.38651755449005 8.05737799209274
7.67843717041859 -0.143632561974595 9.35780585705817
10.0827669593483 2.12239754338499 14.5863320510422
6.43966611226340 4.78310276475657 10.8335072749451
9.41576994343604 7.99932956356167 16.8055362651847
1.44380879380558 9.75396197263976 10.9220253027260
7.91083295821603 6.18590602320028 12.7960156606232
8.22327666063554 0.138660446215606 15.0166177143624
4.96977645098776 0.206023462362001 14.3752713333941
5.73896344481909 8.96616988411596 2.96569762366835
8.98113276918780 11.9339680604369 8.41594736478100
6.19967165174911 13.2414633343927 4.61746901726459
8.26766085165475 15.9973474877522 9.74471053288476
9.69255121289186 14.5156887746210 5.27625309667591
7.50449394814039 13.9985715348555 6.75588747600892
8.52472020818154 9.25996211115684 9.67312411204298
5.90439051023935 10.5264820364650 9.40838547209526
6.57957951561643 8.57400590701545 11.5827310970432
9.68519234306023 12.0902376234428 16.2814259364476
7.92308830033718 12.4204492864321 11.3946028669835
9.96278700468655 15.2644091492565 17.1182554716390
10.7458021692728 13.3035729609742 14.8729545476552
8.47112794541508 14.9054516518360 15.3906601382774
7.55658081516932 10.4699278544640 17.9594719772227
5.10837045394590 11.4326416986316 17.0747686362340
4.02577864549659 4.46947142420662 15.1893182903465
7.36952817033024 10.6759103504237 8.79702103014266
10.6042819025201 1.24563609868708 16.1114617138239
9.21447661052216 3.62294396986475 15.4362139901872
6.33109444200489 1.94159169870040 7.93048031713521
1.59229998769948 7.02390646907222 8.93570659526952
2.45624126592220 3.60813512905537 15.7203797277000
9.01362149048148 4.81430805280736 16.3577272833251
5.89050180570270 3.05939485349950 1.69329224806924
6.69478422935172 14.7356799754941 16.5962531776192
==================================================
Total energy (eV)
--------------------------------------------------
5.36831478451859
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
3.64590099596662 -0.840825961546222 1.39301665509985
-2.71868177362809 -2.90510140883310 2.45393840488729
-0.579945751273517 0.112875001768643 -1.16666816653180
-1.61747718745440 -1.27655799053144 -0.493548951182206
0.266010119109888 1.58397196154699 2.20811121943385
-1.88994395095810 0.660029320963293 0.502848167596093
-0.258596754095007 0.112616478792112 -0.767946236961724
-3.04879977719442 -0.299354971739740 2.52531914817331
7.10551663899810 -0.574002683631960 1.37559467641961
-4.64356878065675 -2.76113748255779 -2.42912590538279
0.225047750353309 -0.614347955760140 0.824927530394578
1.16471723791498 6.22680480893143 0.271776358235080
2.82889633948122 1.25164518081631 2.48446103654205
2.67941139411083 -1.90864739390665 -7.266390560611076E-002
1.54088399431556 0.768726564974926 0.730624391239683
1.12503399335273 0.324003645436902 -0.647896847181877
-1.53055632585928 1.29687808762816 -1.60145663585446
3.99878484971975 -0.467997994956739 -1.88139690911195
0.134052724573360 -3.47940181827500 1.00294959578633
-2.91085472223476 -1.33943150532945 1.47767692857528
2.51482307610643 24.1340660109218 23.5767248575797
3.73911087941230 2.83289230702817 -3.89276249002618
0.335570110694650 -0.569345899055784 -0.269272693734763
-0.112537884020191 0.549619035021790 -0.847725326905035
-1.16552820278200 -1.45319136413055 -1.65511704122235
0.640616786268504 -0.953739587667845 -2.13417155053605
0.159375129293991 -2.36651526490626 0.792582185403675
0.152014737728403 1.80078427408619 -1.60347749327983
-1.555159399691619E-002 -1.97495554766749 2.23793906769845
-13.1530270544537 -3.69792473483618 -14.6991641552943
-0.857188918224127 1.20259369032709 1.30001511746967
1.30389341575034 -0.856147517785748 -1.39429523010852
-0.642817994077264 1.35621851430926 -0.928723590915574
0.486120773272307 2.72349640412820 -3.67106075291225
-2.397220984111935E-002 -3.00636011230583 -2.64441612347725
-7.855270550422594E-002 2.33989572592718 1.99349698922524
0.905801212767395 1.78719871377864 -2.38786690820587
0.553673178954894 -0.142573740642913 0.557573478008357
2.06955119257754 0.402291586872368 0.161780942713574
0.653342356787789 -0.986352734375050 -0.103868730970547
-0.394772030447514 -1.07259391118465 -0.693060769114317
0.620674143697441 3.07025659612489 3.30099364512754
2.45168616837412 0.858045050701684 -0.793319630220810
0.120256762002098 -1.46447366685497 -0.545364620604225
2.57038189507845 7.976596245850130E-002 -1.33483822721048
1.25775079439595 0.222640985996404 -0.777569167686229
-1.03676766300648 0.352913495898291 -0.615661267671554
0.897128149374788 -11.8139435050868 -1.14434313260668
-0.579142350132956 0.313910971044860 -0.456864341295361
-0.779622355500294 -3.38587037668179 0.283292477402003
0.164898736127887 -1.62355521813966 -0.879432111245620
-8.897172255360306E-002 -2.60539135441930 -1.90123517593382
0.298817221255410 -0.406302125416079 0.196265068630265
-0.441335349667175 0.736739075223319 -1.46975508334523
2.23694445162868 0.295551269292017 -0.506326367657795
-3.13564115454768 -1.22884327433014 -2.74714531543008
-2.03074828006159 0.140659602568667 0.700747168589166
0.143323505127838 0.798426327839281 1.14989655193712
0.952643994568123 -2.88921951190762 -0.701420052155718
-1.38006658606932 -1.39691604387277 -1.46461316822505
1.21109703953766 -0.104788266309731 0.198311096268489
-0.735662736192638 0.171256390520881 0.787096479525768
-3.50241668613145 1.14632303709237 1.36084047247896
5.43621923650962 3.61819328446188 9.19438462847768
1.42338095396642 -1.27129654516749 0.149824165296351
-0.353486818047380 0.624625035665262 0.261650444701736
-1.52511728000814 0.631387607368310 2.04164913979379
-0.120315657906747 0.991691526739006 2.97588012505828
1.78267278748579 2.720267034647458E-002 -1.00618532718146
-5.732218552170658E-002 -0.330105752416250 -0.403039670966469
-2.28987181059053 3.01947731237323 0.911178028568627
-0.978045758155776 -0.763191674725881 1.04581854407801
-0.594678153217745 -1.20881947978849 0.481040077836684
-0.767227597287770 -0.738358085967092 0.505534657365168
0.515987997296283 1.17810384941744 -0.419251365524686
0.852301307399091 2.98092357770841 1.63083828758519
-0.730799112825033 1.11814840137925 -3.236255787531118E-002
-0.940877229990134 -0.180801476931751 0.409454913578949
-6.07673928957973 -2.17505103253609 0.874897156795616
3.66491515975988 -0.581780748351631 2.85411121778977
-1.33383073401012 1.15863723495837 1.03208485723377
-2.05598231856192 0.707644925006271 -0.251651659514101
-0.480857421455415 2.64322400508323 1.04010693191913
0.401666870578787 -1.83177736943801 6.118406491311139E-002
0.423185346541379 0.120756998001996 0.177911146527421
-9.135412774128839E-002 -0.208315432408867 1.75529940223319
-0.532083036672924 -0.756502912895359 0.180196972349305
2.34981191096454 1.58574304433906 1.67488534110722
1.09393124252924 1.21181756325391 -2.06146434703831
-1.23760105667783 -0.124868439088344 3.11288569810848
1.12960728388165 1.11042873528066 0.139939541377632
0.657518066922655 -1.21965320303120 0.712070381001007
0.616557067594324 0.711364293200310 -0.190820890205837
-2.50403544797855 0.524361038387611 -1.72433795139527
4.33088484289450 0.704433937231919 -0.136242571660204
-1.83317708547764 1.99084827989588 -1.29959653006991
-0.792935228423033 -0.501912481505512 -3.65434066874765
0.368944850526382 0.477819992970591 -0.372186973753640
0.720857797068941 12.3959091698131 3.92143632595174
0.536308195509369 0.296441514806652 -2.299968199849112E-002
-2.19827483264919 -24.6616430549404 -22.8973478770988
-0.163466094160571 -0.204499623187211 1.77403293417922
-0.836747889470263 0.682844695270500 1.52653109729636
-0.297017577297874 -1.42295830693051 0.139284589904435
1.31890491457356 1.35012174198615 -0.253623051416293
1.951637562724350E-002 -8.460169802176738E-003 -0.268129967949055
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-286.008046957931 -1146.40962940944 -365.839264202628
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
112.938685780177 -253.634601020295 -34.9785396048458
**************************************************
Configuration num. 421
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
2.00925761769709
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8562826062940 -2.65684307913023 1.03628956715910
-4.755691606544416E-012 18.3037318256092 3.89100997471888
-8.169126646371298E-014 2.156982827906389E-013 15.4930965165517
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.28605820995175 2.50976487687458 0.781439438442247
3.71003054714334 1.37065865614415 7.12122696316075
1.83578287655943 7.67665557303637 3.16558484852993
9.32256825564136 14.1928593557124 11.9179910959689
1.41079260562604 12.8763991069978 4.95990150708893
3.52256111897537 0.500992888081319 13.7310895659292
2.15969924920561 6.44244008811930 10.9821456982987
3.76293272319607 6.30298097728070 13.5557773445177
1.27355608582838 12.7399989392173 18.0245929739001
4.52307256770287 10.1404541954310 8.71882367036711
1.68321605477314 17.5276840504816 5.80010528746645
3.99851650924505 15.3273992771001 8.24795934557226
1.31636753861504 11.3452555225000 10.1024286693284
4.13001330553253 12.9170374035095 16.4535617431511
0.956184819635672 16.7827924973428 13.0121561218672
3.66538136531911 15.9697159011028 14.8208971784305
5.58713757259037 -0.729725616022474 15.8810405934268
8.91533815900910 1.78737865530352 6.79299710650334
6.79759918551349 6.03976339945699 3.15354488865022
9.93002622807611 5.02813798776154 5.70549393283602
6.38952646181881 2.67263604522372 8.62846033338885
9.61668278338567 0.536276296506538 14.9509888992746
6.57912567014707 6.13428046491213 11.8450044008894
8.92372892354744 5.40507762902573 14.8881026985686
6.06038205975466 10.6995685709577 18.5640494803994
9.76210582572525 8.47445615989522 9.01205003434706
6.14297706332304 15.0501170115553 5.70097160878397
8.09701703641364 13.3905829135437 8.28664165199014
7.19181780887869 10.0165141235972 10.7080977814583
9.72147532402731 9.96152743077872 17.8342944009875
7.08217973230051 15.5280651206102 13.9214327587805
9.59855472378385 14.0184252540050 16.4050378581313
1.33341689266792 1.03212738756577 1.62132009647763
3.76490770809633 2.21937871223598 5.87693091632318
1.86915454199696 4.67008770719577 1.43620104298081
4.55388300954438 8.87333367796254 7.62908406136482
5.84417570028649 4.92691653449242 4.38238948003477
2.99913621467075 7.25370989171779 4.08593041642295
2.20212128605935 1.07782664221188 7.66698384292717
9.80717325812575 0.993666633297171 7.82627345270652
0.299354337850627 17.9400970148285 12.0516908716193
3.79915866713451 4.18348172603735 14.1821582151263
0.679263856792473 5.97311738568149 10.4935164478291
3.46130093123808 8.76253870833259 14.6892957537731
5.12892474221578 6.04654123645554 12.8102143533064
2.24656077035149 6.40145029503789 12.6876774021556
2.67198976453793 1.31885362927482 14.9284717488929
10.8002685229154 0.340062228443741 16.2696764635952
1.77823387335843 11.4592811100903 3.40140795362450
3.73883177545684 13.9260761892783 7.96866505165258
1.07743100434841 14.5773472348593 4.75861439071992
4.00057501318146 16.6033258499969 9.33136781487116
5.05879016993790 15.8341331709693 6.74518074361406
2.16116027262040 16.4649802661958 6.94521694297429
2.97498685176557 10.8502779541837 9.33210854715174
0.317791271442117 11.0939092987058 8.86830870385634
3.55876694903213 6.32164587289642 10.1735687748037
3.94985244674026 13.8664908879814 15.1277174485510
0.697309204983023 13.1363946969669 10.5667562788185
3.64416977379729 -0.391022768427787 12.4078882313659
5.27869540355047 15.9042954487356 14.1592076014506
2.60900680427754 16.5019451739777 13.4128799622755
2.69173149254036 13.2129540212693 17.1495218433432
10.6855932687420 10.1386598469380 19.0723983121289
6.63402735066173 -1.39436124658516 1.49630834484043
9.51892475784132 2.87970023652651 5.70135635414339
7.22276990018174 4.68982582935885 17.0205628005861
9.76910782264750 7.61365086212897 7.60299149095894
0.178139505175106 8.05782231083854 3.57247767783345
8.17004217403411 6.13106265998649 4.01192798953216
7.77938804755276 2.47343223759633 7.51222639947239
5.02694970613670 1.37645496607958 8.08452069521788
7.68656125799034 -0.174563615874780 9.40968076478221
10.1390535023076 2.09263475222198 14.6815684696033
6.41772346446524 4.89045715374740 10.9339799978074
9.43560948367617 8.11905466214346 16.9486347965157
1.44303384767768 9.87107329922432 10.9906826164424
7.91995052271910 6.22503643672424 12.8544041956220
8.22552556604510 8.770998720732943E-002 15.0882990421967
4.97835516657262 0.193341216794455 14.4112002636865
5.74366802895427 9.07181509786613 3.04024197179606
8.98898994189271 12.0399746909138 8.51144457010568
6.22410635303926 13.4058964775291 4.71909510354172
8.28177527602448 16.1310427873053 9.87728511480156
9.70417482349533 14.6702928521570 5.38750839773070
7.51341548334020 14.1648373699916 6.86752166446781
8.54517510725513 9.31646508066465 9.74132982402752
5.91091587879903 10.6124401162833 9.49036390963876
6.59840817101295 8.63590359742233 11.6269102461600
9.74212571863054 12.2288333359495 16.4318487175450
7.95989672832298 12.5349109510342 11.4951316240937
9.98530409236540 15.3690162427002 17.2237194027298
10.7518836798791 13.4270831759272 15.0290577504447
8.47295095789154 15.0374129939156 15.5183182962643
7.59768455318003 10.5807955330752 18.0718657008751
5.12015765387423 11.5609307568112 17.1948910082770
5.09004970020460 4.30459389459021 15.9847124324459
7.54822905148690 9.75542036480838 10.0649894027085
10.6060907247744 1.46449198845692 16.4651665791557
9.05877977888935 3.34662757722403 15.5534506107634
5.22589349413402 1.74088776408086 7.03205359830447
1.98255476900326 5.84903576285709 9.21767000358563
2.14510761525478 3.64745819136994 15.8617909292614
9.00240687244530 4.79697255055144 16.1308411520529
4.05567433596999 2.56189429454373 15.0635221080613
8.55927621265147 16.0442484920075 16.2311317762463
==================================================
Total energy (eV)
--------------------------------------------------
44.6741344104994
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.717055419925161 -2.77367389708881 1.43864690713367
-8.61011379052689 -3.97353991206583 1.31443124412208
-0.621281179225596 0.117811693157080 -1.25732948558742
-1.54432314270746 -1.28291802112168 -0.749636015534960
0.198479344834078 1.62411042778805 1.86830228513393
-0.114830323116063 0.637202936051164 0.485120531788517
-0.415248650619294 0.188892559505789 0.983446784586589
-2.62237300424854 -0.264922203105824 2.00099540334362
14.0874709068507 -1.31462524653713 1.15142539665541
-3.35307487458575 -1.86755446464070 -1.39864877078648
0.381440687061485 -1.02145854505630 1.11747065929138
1.15377038523222 6.66598519657518 0.258845882639733
2.92766075527405 0.870921738304926 2.54925778858562
1.67821083331087 -2.72254780745057 0.482670703872233
1.08898707480175 0.800551744136146 0.540675959167501
0.398925229462118 0.462439019558195 -0.379905694179954
-0.546246261828759 0.395267080030431 -0.248167070420206
5.50778681521058 -1.91106284487338 -2.14636157384586
-6.930713157247792E-002 -3.58706946996129 0.401589130454653
-2.56978908892619 -1.27071600508609 1.35004062012949
2.22929174816816 0.874216037305340 0.716761673571806
4.06742340191758 3.21420236255989 -1.95563456949298
0.336748186318802 0.604389280096393 0.945529467693450
-0.468371509820648 2.02527770296339 -4.31483274492800
6.479680791382537E-002 -1.25607472828274 -1.88434737079730
1.95331374671877 -1.79776750721195 -2.81732139258456
0.230888837894797 -1.98660758163044 0.555466840627523
0.875999729217058 1.20225168424699 -2.02475363293275
-36.3999652715720 23.4986499284722 62.1005228035707
-7.04738770126543 -2.30646587224302 -6.49563251681708
-1.67980725144396 1.41001618458679 0.146521136671836
2.84450415444593 -1.49213793173249 -0.326913874309683
-0.424719980985629 1.30588749704644 -0.734618775793819
2.18018987032384 2.42222205192712 -2.15713886157104
-0.720357141892539 -2.42941700349029 -1.78785445201440
-0.214351791577788 1.90484539061994 1.51137985819360
0.875773859148282 1.73796265554334 -2.32281664056394
0.575360948474069 -0.263086684912468 0.605862368825605
1.90651364330214 0.221446585681219 0.492986593498108
0.561939519365389 -1.09942686354998 -0.476382515999731
-0.521460900417988 -1.29455722822132 -0.275341323446983
0.613494968385717 0.871228620379080 1.49585253547053
2.88381102530551 1.17794588544296 -1.50952124943562
0.135131394851216 -1.54304578777263 -0.540393063829202
1.30714832611238 0.446744703392770 -0.662344059999784
2.00525193510313 0.412704675761152 -0.337218216089541
-0.307461392220572 0.801298022137419 -0.404481131807142
-1.19977454594005 6.67357969153618 2.99522508114049
8.912016962401507E-002 0.450374620682127 6.825550959835124E-002
-0.711383144351189 -3.75531026336679 0.219570701578279
0.377978150354419 -2.06732186342027 -0.755521521113350
-1.017624589664634E-002 -2.14243366459182 -1.79298534030836
9.750946583003382E-003 -0.552648234341640 0.499984996017584
-0.511808587086887 0.936595404138717 -1.65551864933220
1.96308605570134 0.168400524420048 -0.487940087464307
-2.51122205936204 -0.788249835319735 -2.37489530333277
-2.48981862382671 0.126631363018630 -0.358460881505490
0.602080431167216 1.02981959283943 0.580964933914125
0.840524004981347 -2.76648177785424 -0.706757063605205
-1.61695059208191 -1.39411299225204 -1.26233266527982
2.03906067464913 -0.343615273012167 9.167788322048724E-002
-0.919452994512668 0.123306624292130 0.691048375982855
-3.54722851352965 1.00854657372329 1.44813174496151
-8.64765050014717 3.10993882221586 0.791411894645162
0.569906297094863 -0.571802286567610 -1.10178177001993
-3.802589944712279E-002 0.655152294290377 -0.110039433800645
-1.41915442346979 1.88144065667479 1.52358640102277
-0.136509436498544 0.601638230065874 2.31705325336133
1.50688221364310 0.126290399583750 -0.738884537270468
0.450497444958433 -0.212831127487206 -0.113101499950497
-7.33250999456273 3.36274120572804 3.07824018378720
2.50462990536155 -0.122957758181877 -0.509668355495089
-0.559995954121336 -1.16195061310698 0.454802430342525
-1.44091545219980 -0.196134798229056 0.389734750642955
0.500088367546882 -0.318980381058627 -1.84242642004173
1.19196347192722 3.15903700778117 1.73878577419907
-0.752712851127622 1.45042011847720 -0.187135542215577
-0.669208893428237 0.215611086127716 0.780527800895902
-4.80071637814771 -1.71269651121409 0.512949606049846
2.49691606558391 -0.137868899947071 2.43337515415441
-1.29351169077916 1.12703681862657 0.972381504476049
-1.85369203872454 1.66041634043027 -0.439821435437851
-0.559515376525851 2.43518543854381 1.09496194223745
0.406561752146617 -1.67476746353220 0.154439911503032
0.370763004031581 5.389395106478760E-002 0.145982548937409
-9.283387643765009E-003 -0.363958225446752 2.12002816523791
2.74431215721772 -3.07169544764963 -0.756343498349161
0.871370815397361 1.23712439927339 2.03587423658235
1.46077825622201 1.36747981300002 -1.73302167453559
-1.66073075508887 -0.215897519889548 2.82346771507449
1.40398818454460 1.51940144972255 0.536151534350152
0.213478386377170 -0.785003878782974 0.809741216912792
0.913651656453735 1.04313153142324 -0.924606146536302
-2.67021350863454 5.33563411348970 1.14234059940608
3.09791859939512 0.392445527184696 0.171303340255535
-1.62643458132916 1.92616338296762 -1.32043524633037
-0.243267359416109 -0.120400386460391 -0.837161723273398
31.1143147788920 -21.8094269743815 -59.4642074522162
2.16902662853155 -7.28099604319767 -1.14382058405012
0.943807586985432 0.283576650117166 -0.523673609591502
2.23531225736005 0.234608978657484 -0.575905075735659
-0.129759443015922 -0.779078720410690 1.67754061579201
1.71306929070452 2.74528620114126 0.445322890403336
0.200776332556911 -3.04145041058386 3.82684982851601
-0.835510632066368 0.928557390938136 -1.24326918070392
0.418524820309183 -5.12264606039940 -2.83577106963721
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-277.477863717770 -1172.15012761199 -356.586014684640
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
107.979766199490 -254.504266605172 -56.6330702592883
**************************************************
Configuration num. 422
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
2.02125008096867
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8763419019100 -2.73916555940973 1.05914817245178
-4.812279665362692E-012 18.5168933434460 3.98052171069307
-8.158086049253437E-014 2.105607202450734E-013 15.5276174199634
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.31932369253222 2.51490969258971 0.800669721148618
3.68567346330418 1.36400623179909 7.16440175127234
1.83509782492162 7.74887675384183 3.20551927900877
9.34294083771033 14.2822254851434 12.0494111060263
1.43805453215989 13.0360570220935 5.04101602161291
3.49630340188969 0.469654807334731 13.7525262377812
2.16083823187036 6.50582827095868 11.0332897385238
3.77750588812927 6.35951269870380 13.6440123367103
1.27659761948432 12.8718974857799 18.1042189502444
4.52585515353738 10.2247498777986 8.79043575508745
1.68158739259982 17.7494748717480 5.89663057971477
4.01880503747876 15.5038493125682 8.33661118092398
1.31539037330346 11.4988387018896 10.1892897871757
4.16367800766073 13.0626523030295 16.5673720007370
0.973459125998639 16.9723189209184 13.1362476039198
3.67413956440343 16.1317196227907 14.9455181065279
5.55033952539830 -0.790532523021811 15.9113826220707
8.92890283668436 1.76688238545480 6.83798107659619
6.82205471644349 6.06228618380186 3.21165481876160
9.92699564976281 5.02685911051758 5.77448247167578
6.37941798156672 2.70745572379097 8.65929474368503
9.63097918267335 0.511370921850633 15.0111823794461
6.59175737342262 6.16020649554586 11.9022869472412
8.95175242395019 5.43769655231523 14.9681158520880
6.06533364675992 10.7797173809546 18.6789674701230
9.79051639579718 8.52056900227079 9.10332315303710
6.16101387353606 15.1735716901338 5.80316165680138
8.11229278343687 13.5112013909540 8.38339691436424
7.17413731994848 10.1127650029826 10.8811620647734
9.74371445395552 10.0029839757397 17.9257813101704
7.09483444580971 15.6899709073844 14.0388093472133
9.61415572142813 14.1276146420812 16.5428543597160
1.33049585611638 1.03731866167859 1.58284977639534
3.78524026336992 2.22663479254027 5.91171531948524
1.86745902956255 4.67327098982878 1.41852090354057
4.55256245310278 9.00296139951648 7.72852314602160
5.85852314079276 4.96159438587583 4.40751421469662
3.01391292704998 7.33489705986691 4.11778826587521
2.22867699359272 1.06246457112149 7.72055303067068
9.81250698218180 0.941368421646523 7.87584285568624
0.319734702226859 18.1278155870294 12.1336378005605
3.83206100835194 4.25183649437706 14.2467813656440
0.699892021741641 6.05518819426478 10.5669363955159
3.47211284526208 8.81626063758190 14.7410972265168
5.14934230177801 6.08963367833677 12.8418988212725
2.23921946042817 6.46971176069783 12.7332730789895
2.69318616170680 1.33956499665831 14.9767722958242
10.8308222335856 0.269812926717693 16.3253439356164
1.75691892641605 11.6121149875687 3.47045895634149
3.74156625264797 14.1000724354788 8.09103627447683
1.04077985543117 14.6913341842108 4.83830427728976
3.99423493965596 16.7358706885984 9.41723069603332
5.07777843657335 15.9857438867518 6.82634736328186
2.15555338092773 16.6548523862647 7.02172340359246
2.97064910538124 10.9552832395344 9.40220176094178
0.274090337493113 11.2952150360279 8.94223395093773
3.55232783354045 6.38170866175730 10.2398327716833
3.96760491777184 14.0315508975621 15.2924426899640
0.718965336910164 13.2292128064786 10.6323205098673
3.64668746812113 -0.432760710053716 12.4405167190034
5.27528350863488 16.0722516374590 14.2875666295543
2.62300095252740 16.6868962681331 13.5120497627669
2.70592809877688 13.3702141213211 17.2676233531617
10.7650933552975 10.2211873219093 19.2908475459615
6.65843221129228 -1.47782189833568 1.50715224527548
9.54507560913222 2.86972354943802 5.77989076740125
7.26222683057009 4.75426127916839 17.1137327823148
9.77803170222967 7.66259860316271 7.72481919005515
0.170501254394833 8.13541890631361 3.61342288309917
8.16965832279947 6.17090706456893 4.08163688394964
7.82375293056466 2.46583394344433 7.53547455269349
5.02596815965202 1.36885839494853 8.11176256308369
7.68863287673361 -0.204726710013469 9.47006462147741
10.1889522743584 2.06727851202800 14.7622633113539
6.39799612737582 4.99223413717537 11.0267995606717
9.45761417826861 8.23366142512133 17.0853155662080
1.43839054070945 9.99034116668688 11.0531943185273
7.92331113544138 6.25506348697177 12.9086742698011
8.21671803880265 3.575110078989553E-002 15.1603326489457
4.98121176117860 0.182544834114230 14.4511789429609
5.74365012380896 9.17481096301025 3.11033076914555
8.99156015224674 12.1370420146220 8.60404363803851
6.23943989263596 13.5671730856757 4.80813914993568
8.29788558060071 16.2562509255593 10.0075522979769
9.71504111886664 14.8267364930714 5.49544275153850
7.51306623181113 14.3176604699090 6.98227153174319
8.57131480784260 9.36432764782133 9.80391143845868
5.92304177697892 10.7045093872247 9.57262463967275
6.62561508415088 8.69408451093735 11.6703011691119
9.79022598392034 12.3588466386270 16.5871145720089
7.99496765861385 12.6456689352251 11.5990115561084
10.0041079420476 15.4734457861784 17.3287917059353
10.7574020150404 13.5498195385935 15.1852151100493
8.47564576181024 15.1799227849091 15.6361304035889
7.64225663193726 10.6889615764774 18.1840397629438
5.13559531943484 11.6860929020714 17.2993533816929
6.01974373710607 4.14552939056390 16.7221271905062
8.85580512179631 8.09366681810742 9.03626010412668
10.7079746947394 1.38798575666591 16.7450359731551
8.93765189151932 3.14949904911886 15.6538320626000
4.31409496965733 1.59672885037823 6.18626876328875
2.28689645338945 4.75033590833098 9.54866605576074
1.92454667927430 3.77665218863317 16.0235646746852
8.98256854864881 4.69243338279231 16.0870845723282
2.40978031947880 2.21144418775753 13.1440461214177
10.2751246608214 -1.48538940304339 11.8022429275061
==================================================
Total energy (eV)
--------------------------------------------------
66.7964381368183
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.510601606876625 -4.47985397878923 0.647946069802854
-9.09175903450541 -5.12958811620348 15.1314791138003
-0.542297653538916 0.177122982484379 -1.09211076881938
-1.55455841939757 -1.41113260370254 -0.518777719188211
7.621146895770237E-002 1.54870681040553 1.48072278071164
-0.631449521564930 2.50414364341308 1.19303743783185
-0.259561429025450 -0.745359611556219 0.684286282249986
-1.88727296624015 -1.16615492429947 0.835075964592278
18.1391645025759 -2.19949951837289 -0.114469785692788
-1.96490622341822 -0.983157553026216 -0.225638232844102
0.479558969247278 -1.03420352024654 1.09733800274184
1.12646273483214 6.14238590100858 -2.650537083518444E-002
2.50755020093245 0.538042309609170 1.98467164021002
1.17946112301867 -3.07915803204050 1.50467563649535
0.419293469111201 0.882854449894903 0.467575455587418
0.915737899248900 0.773778720309439 -0.480649204176556
-2.126807412718793E-002 0.193197683838320 0.103633667524291
5.82674366790657 -2.78882819107880 -2.08851529373216
-0.677339119086905 -3.17216137068305 1.20847468225771
-2.28777165375344 -1.27396611812908 0.985184070039948
0.209484007666826 -1.10818980181900 -0.807185469910091
2.39442495558528 2.83716809493761 -1.42309837541327
0.358628090785517 2.94263248364896 2.67238410913963
-8.038389168958161E-002 3.01610146769243 -5.34410938367207
0.963081476346787 -0.841574330006749 -2.12606143782943
24.2729097580847 9.96101893154053 0.276012027046507
0.341279763235944 -1.53705375246781 0.309594203356210
0.763432731226763 0.955696710689558 -2.04193099842871
-1.68748640970089 -0.872845741141065 -0.487805266666163
-4.54633508660591 -1.72891317122792 -3.23846088283238
-0.605646177030223 0.962174233987533 1.36941297047185
0.876249963150903 -0.482429870883298 -2.95846614721336
-0.431785945409409 0.728369581967977 -0.171349262428990
-3.96151221201776 12.5892085198407 -2.50042590571862
-1.14891984769369 -3.08796063439309 -2.20167798629861
-0.259340674964400 1.32732222842907 0.780147736693182
0.860201977544007 1.49521557987928 -2.73252809055448
0.415077241510907 -0.334273137080144 0.471841829772839
0.936441514284641 0.146382457966146 0.119855561552096
0.599691527612131 -1.07306998322338 -0.649493747641090
-0.409897237938760 -1.45460412814135 0.295020383340267
-0.614469102844459 2.28972237318241 -0.429073122247900
0.698234560857242 -0.155504096623609 -0.915518274130423
0.138663256127981 -1.33441020991012 -0.408918605110663
0.128589549464068 1.01900470035677 0.243601457767737
2.28904732907665 0.618743934256751 -0.177489943330526
-1.16937327656441 -1.538159889826455E-002 -0.153629016968081
-0.266802912991040 6.54366185006683 4.90413511933610
0.704989728923744 0.466648475258623 0.640077684010657
-0.627658749526345 -3.78857847438918 0.153836213317428
0.650769578395434 -2.36801309879393 -0.581456989801385
-1.545896834009311E-002 -1.36360427219512 -1.50412412940330
-0.278065617928025 -0.747374917141341 0.792041896235137
-0.533302044989583 1.08429188547201 -1.73285626070401
1.59512338858451 0.233491032727156 -0.376836980958670
-1.07013155296060 -0.281756344525547 -1.40077830919427
-0.858586964892656 -0.578243569823262 -0.387382040134173
0.606739508285438 1.59525843241262 -0.202083069835274
0.811070175421934 -2.57619503254547 -0.728606349136479
-1.65430323769777 -2.20780845851893 -2.14532171584498
1.52649166170053 -0.208124077405052 0.151834750112768
-0.850115302487564 -8.924944671648188E-002 1.04526983665334
-3.12745109570232 0.858956769263020 1.27195841385893
-15.9616292979036 3.33838501993190 -1.16623029431558
-4.453911523814355E-002 -0.393468166896124 -1.80402305413551
0.351329388562675 0.876216127206501 -0.540017208075318
-5.39110551483952 -2.679256505507564E-002 0.827107391650523
0.183114789080211 -8.455849336377726E-002 0.745085365068694
1.35846558639995 0.197845800526680 -0.447382762409955
0.825140872520504 -9.684855309578765E-002 -0.240007558775662
-7.98594179984911 4.09022826358530 3.66069127265671
1.36545992146972 0.973274966377212 -0.579433790813636
-0.446808178290872 -1.29972355060771 0.471252678563471
-1.96994827152382 -0.196778990916819 0.293691530132922
0.320817408805922 -3.29959183464819 -3.93720437409439
1.23870409986267 3.12748060548356 1.74364424990864
-0.742028213711724 1.53717158095089 -0.248739604809886
-0.300806410571752 0.344836263798696 1.11862981764172
-2.64775915501533 -0.937534852208681 0.337375061787719
1.92918817305714 -0.506104260009715 2.29960474314391
-1.22266799290119 0.885497201883020 0.887406400555786
-1.84468993117210 1.86330239877396 -0.476374564049813
-0.630415711935893 2.26578876567798 1.13038973573267
0.355207189560205 -1.59814753977574 6.611816196827910E-002
0.314508946795790 6.047784661200957E-004 0.129568658093471
0.124908860081506 -0.536434247467613 2.21384302956631
-1.59807408867168 0.843455129401807 1.55694452735756
0.795532288162719 0.604394668710859 2.12955671834280
1.17879084116112 1.13830365810715 -1.34348058314776
-1.76303431650949 -0.879608485835506 3.21086404826844
1.60842167612690 1.10730171115768 0.244140018689066
1.39907727348686 0.408537802061951 0.899418643136072
1.87490274982397 1.30062982668163 -1.66858305791407
-2.30724826515703 -9.833238613965713E-003 -2.05498818741552
1.99591160880376 1.695542962700384E-002 0.380818991523053
-1.58399906546909 1.78868260116635 -1.37870391429901
4.33638135273288 1.68315977691974 1.16656837637367
-23.3719607614281 -10.8337934846098 -1.85727903578295
1.18521285644261 -7.29198910670600 -2.96211410856106
1.38898095057334 0.192449823560302 -0.868095270115820
12.8565017550034 -8.03700879125477 -12.1804447170733
-4.669200318098873E-003 1.78243988404661 1.39975227563858
2.52838669137695 5.14131952021365 0.761621973458571
0.116875289438652 -3.83416298344630 4.39491114058913
1.13541022336589 -0.637624676650013 0.134404642166756
-0.523443816968485 -1.02361412152804 1.17229036654155
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-279.250485305089 -1173.30958749772 -377.620203104460
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
117.848638202139 -268.097508695841 -53.7239171735864
**************************************************
Configuration num. 423
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
2.04024485938899
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8944795809346 -2.81883715998324 1.08137830182087
-4.865613035165523E-012 18.7214075028945 4.06811519620390
-8.292464667521726E-014 2.106691451540931E-013 15.5598763235801
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.35241280743955 2.51955230379981 0.825617007220361
3.64794262068533 1.35293669452358 7.23045379550005
1.82791672082379 7.82113705739116 3.24956132867966
9.36459447202385 14.3694674008516 12.1742699913775
1.46835069880978 13.1896156154743 5.12860722170093
3.46846725051514 0.438987735787204 13.7740886568590
2.16567148075707 6.57486683102546 11.0772395099038
3.78735379742900 6.41080758840840 13.7307032354028
1.29940415636291 12.9919134266056 18.1848214644359
4.53278622400800 10.2975201462195 8.85905529476906
1.68084862384670 17.9587516687118 5.99633478841083
4.04073644857809 15.6809595593181 8.42156979100617
1.31350890274948 11.6484252462949 10.2758119397936
4.19226727703446 13.1976596575610 16.6758927488976
0.983572227929636 17.1509587617903 13.2562459858549
3.68583803459939 16.2863397554599 15.0610926482362
5.50991512243342 -0.846710017682268 15.9373568695003
8.94528927967918 1.73734938818927 6.88004210065198
6.84236322272927 6.08182022680268 3.26834769925144
9.91939561850823 5.02505425511038 5.84490938548412
6.37028793068523 2.73890493372668 8.69142406950725
9.64413547460239 0.493245864250529 15.0692095084269
6.60240350364134 6.18859721307769 11.9674604271122
8.97325200908171 5.47342485832523 15.0420074830353
6.07491527324791 10.8518304256284 18.7912638833744
9.85227617785872 8.57317563655653 9.18840712735543
6.18294165007239 15.2898763676506 5.90404961829713
8.12559026400933 13.6226564984540 8.47401959037720
7.15963058395278 10.1954976538131 11.0446169098327
9.76526881029587 10.0421739245333 18.0059135484712
7.10895956572640 15.8419586620773 14.1532404546104
9.63372538536875 14.2264522296705 16.6695536282797
1.31907568022072 1.04409692152941 1.55290984805477
3.79440632835958 2.25874022174514 5.94010794696361
1.86634935466831 4.68162989606993 1.39894476558314
4.55947785593680 9.11758689580870 7.81984909925309
5.87404634499796 4.99903315178445 4.42767135297485
3.03388620881630 7.40875264828726 4.15280625084968
2.25065492111604 1.05843286369496 7.77279717499730
9.82030730913594 0.888723194343477 7.91935589393203
0.332722745569765 18.2959260217908 12.2154856361134
3.86249236113292 4.32612488081365 14.3118093609417
0.718212832961179 6.13521452194919 10.6402647810565
3.47606359503822 8.86825025096678 14.7984931639623
5.17015866022776 6.12492155146159 12.8724537099568
2.24355954100257 6.54186670977851 12.7777724296679
2.70821070058875 1.36478860481433 15.0275315835189
10.8595199297676 0.220555661654516 16.3876177010998
1.73024978415564 11.7638682195801 3.53274036247379
3.74319371407534 14.2595948842861 8.20118720193523
1.00543012441501 14.8049289391166 4.91375640182004
3.98952748260539 16.8615758032897 9.49564580720691
5.09889496369305 16.1328842146869 6.90621944371450
2.15060890531887 16.8312040291534 7.09109157664145
2.97542657170352 11.0569555318267 9.46793679062169
0.233100031867515 11.4841522609974 9.01427906117929
3.54147798445250 6.43767975981625 10.3112810912071
3.98857817245948 14.1912378587822 15.4482978063380
0.740583684306710 13.3144054738313 10.6933040535712
3.64267051537661 -0.477846358734030 12.4626560523228
5.28111935356628 16.2328410070405 14.4128876163769
2.63224078365620 16.8661355366303 13.6176229572660
2.70857473030336 13.5208226311957 17.3874761377026
10.7908481665036 10.3109294427307 3.93327303823535
6.67413224449003 -1.55475821721343 1.51985400918754
9.57152613869387 2.86048511226619 5.84577611302042
7.27910621045629 4.81620187745962 17.2025261726793
9.78568944810084 7.70362176256931 7.84673089747847
0.172480016720682 8.21249203581961 3.65118094592182
8.16192758619833 6.20035103585683 4.15655521918627
7.84292340079543 2.47592996715076 7.56439630761739
5.02434996142016 1.36353711316888 8.13667888506745
7.69666202883078 -0.240369055897129 9.52847727243274
10.2267161392309 2.04685300338856 14.8428050161233
6.38313378978382 5.07646764430832 11.1022429021282
9.48130730741163 8.34568835530221 17.2139994472652
1.43796943547946 10.1045519364592 11.1137844654283
7.92752083804720 6.28454368987160 12.9606607709602
8.19853777958200 -1.442091320150829E-002 15.2215308612818
4.98725255491776 0.177966317456059 14.4870850544857
5.74005341448071 9.26821096112242 3.17802684672146
8.98476771560344 12.2392040066630 8.69167698606092
6.24587002485357 13.7230799009009 4.89465484694496
8.31303377595196 16.3632824273033 10.1331351679800
9.72394214922937 14.9710510222460 5.60357610096295
7.50950728296632 14.4681618192860 7.09686148728271
8.59283167431280 9.41537138256815 9.86652969432791
5.94699244155582 10.7881643060858 9.65828053133346
6.65355635860302 8.75208504441523 11.7060233546215
9.83077206752455 12.4783961400886 16.7445250781467
8.03662530873650 12.7567698113718 11.7030380256601
10.0281652839250 15.5794112521340 17.4334331201973
10.7719012738195 13.6771899391387 15.3318067780159
8.47014027263348 15.3240796769460 15.7487013639203
7.68145936650803 10.7968606725803 18.2986214338593
5.15243922170660 11.8042106603209 17.4022011630357
7.02045919592050 4.03973404801274 17.4294359769786
9.15472214756715 6.21682769199509 8.04054699109557
10.8299984291285 1.05315447696987 16.9069488421000
8.90162937391722 2.95208529272871 15.7512567323035
3.98247418796174 1.15922595007642 4.93718681123238
2.53016770250977 3.81519589470839 9.89543468590056
1.82529135388927 4.07054406133151 16.2179219017891
8.98066571471502 4.44701709616047 16.2184335946529
0.941946334092893 1.88100504941733 11.3879324456431
0.895659498132576 1.97415475706489 10.3155892319378
==================================================
Total energy (eV)
--------------------------------------------------
79.8007564693871
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.03687221261292 -2.90425579778843 -8.761039545179901E-002
2.55545352812286 -1.38455962909132 1.47675177938394
0.179603019029949 0.122635426291513 -0.775953301027653
-1.70769118196492 -1.67174454136509 -0.648185109655689
-0.192212535335787 1.44932908898198 1.07939110924366
0.416336999545401 1.27947040898257 2.17106339792418
-0.234874687529918 0.255803214146465 1.80709669912098
-1.11598057793312 -1.30280640426450 -3.888605320063213E-002
14.0868133670691 -1.98251482198791 -0.940960564605932
-1.25827131814318 0.200327113198990 0.860599548291684
0.371977342816234 -0.935515599399297 0.966154246451142
0.985170499730310 4.37888231970790 -0.597811723443321
2.20969303843416 0.303101657551462 1.50162447928665
0.844293901668642 -3.55995577061916 2.08215006657058
0.419149535255907 1.16184852807584 -8.989456608463051E-002
0.531539466797095 0.676815615047227 -0.448560926080105
0.613761481978195 -2.160338063583811E-002 0.422773453984937
5.16328544595855 -2.49894458245052 -1.51707014785584
-1.10537043678829 -3.35872451487880 0.901439831165138
-1.93221857572813 -1.34724559870300 0.689165278969629
-0.181753577271944 -1.45085908921225 -1.05254184524499
0.500492998404192 2.36765993766010 -0.950813169240812
0.703504995371888 5.28452413636745 4.26145861830396
-0.325299227217643 0.860692197191442 -2.16500828015956
1.39940633181989 -0.439486583497021 -2.38962350433095
-4.15698834658061 0.904166114565067 0.989710603252694
0.282144592512633 -1.24601850820880 0.185095948274084
0.520216425640516 1.02519977992025 -2.11074124328531
6.304598498208380E-002 -0.823748938234461 -2.03886983100600
-3.54418609855989 -1.39916736813501 -1.83857606876871
-0.585785211556197 0.968455593477080 1.41940111962762
0.848515505285058 -0.172946480922980 -2.19234173014220
-0.387417948552605 -0.118288567211200 0.333466494588875
0.715789791440853 -0.704762349873643 -4.85078296043802
-1.98425565303421 1.459741214582494E-002 -0.739078112894232
-0.206960088268898 0.607215927070574 7.872622985955766E-002
0.769713342317225 1.20335964954460 -2.80292819217781
-9.971875227301631E-002 -0.323757050283553 0.121624592239108
-1.87591000224323 -0.291459621129683 1.27929914602965
0.437513024170075 -0.885068459215205 -0.800553248422738
-0.196341586852754 -1.59338148514136 0.643279413000054
-0.614389979806653 2.25990577003947 -0.396207596394879
-0.738894204887351 -0.205945687087796 -0.916883284627497
0.106453249742168 -1.13021566157056 -0.431047045150293
-1.18121085461217 1.37633777006449 1.19524662947699
2.53270588626462 0.356456403280863 0.614190523335422
-0.550909533979221 -0.331933202395295 -1.62892387512403
1.16749548233335 1.57627996855347 6.16652727161834
1.34391879397695 -0.200744702223409 1.56086419008797
-0.465207312734560 -3.01231152230218 0.172320439682342
0.940321642451932 -2.45234406750465 -0.494851847830130
3.158052076985518E-002 -3.719861306842097E-002 -1.10275344407558
-0.539369037520364 -0.905971757605856 1.03946982074109
-0.476523759255968 1.16893447655307 -1.71506643824379
1.50955184376951 0.125031320867665 -0.369061549419418
1.33258119589863 -0.300077876051044 -0.278082259874684
0.379101678484042 -0.373237697840011 -0.671982953384092
0.613585947752345 1.89796878341442 -0.810815550853880
0.908843797624089 -2.23505068324749 -0.399057711875745
-1.58590659719020 -1.08845661527008 -0.925933988998845
1.66651273202640 -0.316616326891739 4.884885161594326E-002
-1.01703358166844 -0.163025362245765 0.918631908778474
-2.49585919776324 0.841254598378712 0.928169824382176
-13.8376190565205 3.47671603332409 -2.05998875347896
-0.520399645725016 -0.239272811568071 -2.36207148852457
0.460663128831888 1.08544765021050 -0.684962700571141
0.487527615019205 14.3253522315738 1.84220982212213
-1.00898046685318 -2.84766070276323 5.169605036438111E-002
0.467095971910922 0.119562474915010 0.245517785926325
1.59444556129810 3.489460491077022E-002 0.211674958338150
-7.31253567636933 3.73157823070942 3.35831569793026
1.55848887444259 1.03876875125392 0.124114486649044
-0.412621094625036 -1.33137135013706 0.358792650092351
-2.37127432403709 -0.440882283007617 0.351846201516426
7.036703970064739E-002 -6.19023801568158 -6.06043544277497
1.29352015644826 3.06224121828734 1.65339395301881
-0.785785938741834 1.78556413966589 -0.333780577840982
0.287703305780650 0.261755775552724 1.70611878202357
-0.345087592643528 -0.182573705498406 8.302996447681202E-002
1.42616156571932 -0.752068040923123 2.16219257093117
-1.07780998368246 0.609115264574000 0.863787075511035
-1.68997986312911 1.72733500840645 -0.455179183243539
-0.609950358836828 2.22977467268876 1.18856707328692
0.320660548577522 -1.41796134214811 -1.438061140223961E-002
0.246884225103614 -3.737515226691256E-003 0.128599020997525
0.242259086255598 -0.760232971537254 2.27762632666005
0.175759213439725 -0.301402789749333 0.118556161206794
-5.702400239103967E-002 0.440317439757323 1.72530579572240
0.743522163142982 0.643326918161897 -0.651842426810096
-1.61477329525389 -0.638912632426055 2.99973318655571
1.59003058579931 1.52583825254708 0.586205802780818
0.403689789301695 -1.07033876403516 1.42167210670286
1.63243127532308 0.932050589078822 -1.74232127928605
-1.83180504162280 -0.328441002002230 -1.51939958879253
1.22278312204960 -0.131932061749018 0.532503682401774
-1.46861020603468 1.64253211331922 -1.20078059683828
-1.58881287726499 -12.0188410615658 0.424778479410565
1.84719878502451 2.38553886157363 -1.09055624080348
-0.733650002934107 -2.06050127377680 -4.39758040305518
1.74178930818324 0.580078125549607 -0.926245713523869
-0.437418341579194 2.23066443863887 2.42769600321038
1.212060482155016E-002 0.307824357622672 -6.537254074806351E-002
1.97429717189846 0.835173151709041 -0.432736840324229
-0.162104093831265 -2.06023772644960 0.498991533295080
-0.191064690458362 0.361545283459440 -3.98134304146338
0.234014371302069 -0.287370176466249 3.93423825866107
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-298.561957679650 -1178.46279868984 -389.890840734625
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
118.445511999572 -265.507838355776 -50.7909084663873
**************************************************
Configuration num. 424
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
2.06456345866437
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.9103626436720 -2.89524820961210 1.10310783038733
-4.918856805876183E-012 18.9175833730200 4.15330281211973
-8.132283018248186E-014 2.088615061980746E-013 15.5910442273173
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.39240763932348 2.52073728714798 0.847766194758449
3.60648925660762 1.33948773374647 7.29314171288980
1.82274684149035 7.88635081576149 3.29139049494281
9.37998887161545 14.4530470013872 12.2995589915967
1.49133698733978 13.3312654245455 5.20852368656130
3.44380350361832 0.410476783256422 13.7976835984511
2.16722385991265 6.64186219698107 11.1199551600467
3.79295596850678 6.45661395018645 13.8092364636542
1.33961324606295 13.1055494645348 18.2702865232093
4.53778984359424 10.3690254583735 8.92724829435899
1.68629766687609 18.1581017674020 6.09279872808016
4.06433082114633 15.8516365562235 8.49741428010917
1.31277341902811 11.7920380990566 10.3595560247566
4.22858431168228 13.3226117141057 16.7822961391312
0.994580668970635 17.3225151452774 13.3675694198776
3.69807804459584 16.4370770496348 15.1667259920069
5.46834125364979 -0.900102707094311 15.9623546979520
8.96769810705370 1.70388284398255 6.92025096135160
6.86088477081348 6.10150224018241 3.32689746585449
9.91319948146709 5.03059961604749 5.91372749547760
6.36037180598595 2.76576675614163 8.72145533443790
9.65037714267297 0.480297491874190 15.1233520149450
6.60838378747300 6.22007040134327 12.0407857513448
8.99852712179886 5.51215247506797 15.1152732808431
6.08431569854630 10.9220869059848 18.9041146837126
9.89658473709991 8.62244570303556 9.27305428075605
6.20474371337197 15.4051015838037 5.99980766875259
8.13692109093039 13.7310579937042 8.55538315336577
7.14264552769563 10.2724172676343 11.1974966492261
9.78020415142220 10.0795769965664 18.0833116388647
7.12328619323093 15.9901020921535 14.2709821597133
9.65364158917025 14.3269785449604 16.7896405542289
1.30377082008307 1.05250510858531 1.53099155028123
3.80998178566994 2.29044823687031 5.96907453108037
1.86220627721988 4.69538647202693 1.37769370071538
4.56107134382297 9.22501142548288 7.91760040072171
5.89017384503712 5.03464794657453 4.43762924770727
3.05183714535736 7.47325153568272 4.19519697688519
2.27300475574409 1.05243798979440 7.83220781723100
9.82048766891607 0.832577798022684 7.96611892815582
0.341757336548710 18.4512863739453 12.2973637329717
3.88955563325968 4.39697681993713 14.3709113502417
0.737115383107932 6.21094661727350 10.7063792108046
3.48233618182892 8.91311399990804 14.8544906169407
5.18086691482144 6.15736329772859 12.9094828657148
2.25266610726912 6.61300531508586 12.8252496667807
2.72079719510975 1.38867010193258 15.0725317316542
10.8820683358572 0.179984144867279 16.4631393805645
1.70957698072310 11.9114996488301 3.60751244696572
3.74700917406870 14.4033204622634 8.30540775333172
0.970114053062370 14.9108282212546 4.98716287245267
3.98319015100825 16.9837894831322 9.56858256686038
5.10902379952719 16.2736185044357 6.98568375791647
2.14485680858044 17.0040789435561 7.14762693463838
2.98213372777309 11.1549268639593 9.53349758969511
0.191675737718547 11.6585409639929 9.07546304978024
3.53124059934459 6.48839729245722 10.3810539892722
4.00249688861972 14.3400526103363 15.5952069285921
0.765155221241811 13.3949629276646 10.7479529220774
3.63952116224880 -0.514972329995581 12.4806410707963
5.28932387039418 16.3810773025432 14.5326542567211
2.63150324529643 17.0398811498003 13.7272816427197
2.71073763783482 13.6641469689068 17.5136255858817
10.7916318786984 10.4094825390152 4.09215337011747
6.68135843386777 -1.63193177311434 1.53293456471735
9.59841753836631 2.85266954195435 5.91691794269448
7.30474168017279 4.90691269185033 17.2891736502385
9.78204226445025 7.73286095033679 7.96670394379612
0.185459279992399 8.28961608458792 3.68681999734826
8.15454106692004 6.23230911453620 4.23775334841695
7.84599517000200 2.49029135414232 7.59462978018260
5.03319797763371 1.35690432324313 8.16026479046243
7.70635336803549 -0.281181042551190 9.57804171527719
10.2576179553738 2.02257272317689 14.9236101902395
6.36246458652751 5.14931600700487 11.1541305632029
9.50659240242568 8.45206904607318 17.3446510129382
1.44239280697547 10.2158340822020 11.1784071393711
7.93368531554144 6.31177672805770 13.0201741315787
8.17329311319611 -6.832096156280083E-002 15.2765487533619
4.99437163242019 0.177704432546154 14.5323584899874
5.72644635662192 9.36193803561711 3.24221349019175
8.96487295266718 12.3402018209570 8.77078482301594
6.24925252233093 13.8795096889178 4.98556378233787
8.31924617107655 16.4712913820608 10.2656225432299
9.73401381008945 15.1054318317552 5.70611984161881
7.50643972422585 14.6066672886075 7.22004072605627
8.61722648183014 9.46545695784537 9.93471415414204
5.95996037452627 10.8786416158784 9.74346055171345
6.68352851862174 8.80857426879560 11.7453253304030
9.86069905156292 12.5901574935057 16.9072629620291
8.07732686892624 12.8671098989035 11.8009216047668
10.0505687918806 15.6827692533330 17.5452070340110
10.7885087741777 13.7974297287575 15.4635421269176
8.45883409996322 15.4557457755669 15.8552397099889
7.72045821248271 10.8963506018596 18.4075394994768
5.16450335834157 11.9197319525834 17.4940115193337
7.89230818436754 3.47131197869871 2.49388334693500
9.48883838805255 4.62147065415058 7.10593457663080
10.8790841288912 0.654763455730382 16.8995171891330
8.96373717713440 2.80806568627134 15.8116298289979
3.67683461870969 0.872149804109048 3.89121204655240
2.72917106307667 2.96291640764504 10.2043545407721
1.83698719971130 4.40274153059384 16.3763465418482
8.93494931234466 4.14160867777345 16.3806685041429
10.5479552008495 -1.27733132984224 10.7516887801079
2.27940721905236 2.60314380060344 10.0756387585948
==================================================
Total energy (eV)
--------------------------------------------------
130.768404433915
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
3.15548946177053 -1.84509939931158 -0.582134860072895
7.09247362233071 1.35102124005649 -2.84288965259438
1.30341490329531 -0.265619572563511 -0.788560842267655
-1.98404916401830 -1.95169788713181 -0.814779733823528
-0.240377068183210 1.28093032513704 0.712542374176246
0.850084553315413 1.35152355317191 2.23688978942301
0.492604006847353 0.927484293007933 2.54467318614479
-0.812258209293466 -1.31754513265473 -0.511747770100983
6.84079383990951 -1.12411935254825 -0.928121455567379
-1.00542543316394 1.59942264120258 2.02390033973950
0.342476916199038 -0.468526140207106 0.566539691277164
0.855011280450583 2.11076573372594 -1.53931185623885
1.60559210671452 -0.135480272064621 0.870585700791072
0.353742323180103 -3.77012958073778 2.58624742813427
0.493431289377979 1.19158420477564 9.834734052858211E-002
0.412183169333716 0.648569539200270 -0.174736447466932
0.869895422236849 -7.085617451738611E-002 0.610400181937462
3.71031047609077 -1.56162581977307 -0.896960361859141
-1.35619022181388 -3.30733034626093 -0.204614667688843
-0.161527149080207 5.608910698949136E-002 -5.21403883776695
-0.305476849933041 -1.54112044915478 -1.18576344361775
-0.851288031036693 1.43180913853999 -0.336005782730659
1.06732949291109 6.20350114672906 4.96942728183751
-0.855794377265004 -3.204681219466141E-002 -0.877811776602599
1.85902212330606 -2.151253989934232E-002 -2.46186854114463
-6.26160567651376 0.163478947167199 -3.01818573791499
0.110650504122817 -0.898754194913753 0.155198957990944
0.221017725535184 1.13695458418270 -2.12120844277822
0.584591270899299 -0.606677081181428 -2.93517127446653
-2.60850679523160 -1.28928821716086 -0.693361798309304
-0.469397815810384 0.870355723909692 1.44506827119827
0.846436010523007 -8.517458551719226E-002 -1.95354366275585
-0.366706557312950 -0.685431831769903 0.728908476564182
-0.346009438045219 -0.541507977626421 -1.11175130536449
0.762641849989525 31.4994726374262 60.1900664477630
-8.775633975022507E-002 -0.527989571892946 -0.860627142939071
0.430830403286857 1.25751724795935 -2.20551911484826
-0.432951852098460 -0.200022037015181 -2.125067066499679E-002
-5.83220670582265 -1.24312271019821 2.72151037957375
0.366865380709912 -0.766771377689793 -0.825087386239110
-0.320267095535263 -0.974068589578785 0.764678508637082
-0.731388455713778 2.17936609199763 -0.330580552201837
-1.89840679136791 -0.658194999086081 -1.35389714432714
0.104958513090087 -1.02662136752403 -0.519922810737867
-1.92307381432939 1.57458883000645 1.81907786079630
2.54307411307749 0.210352529697273 1.09706451253691
-0.371538450095515 -0.528838329494181 -1.84946989441346
2.07377932620083 -64.1356392306058 -46.9813459209576
1.82026611779405 -1.05845524658751 2.60131674757701
-0.287580879729440 -1.97444758223187 0.260971230926146
1.10481606825345 -2.30073351729556 -0.434569908613114
-1.398964057449097E-002 0.879180894216143 -0.348242381341067
-0.677140504195916 -1.12841109935366 1.23376501267922
-0.356928132302096 0.906789621297554 -1.33212088925390
1.48977967659050 6.166794843947979E-002 -0.340840548544495
4.68165738035083 -0.231014728213317 2.83368527179563
1.05494759894430 -0.155936220324812 -1.11241662635267
0.629878564897706 2.07946641159713 -1.17967364044191
0.947466270124454 -1.81700640436594 -0.212068344222445
-1.57983928092983 -0.745207369919906 -0.444385165858384
1.75144311562541 -0.320378420528076 -3.531313304847858E-002
-1.04180331949507 -0.217628940129255 0.708043906771399
-1.32244188984345 0.981016421609887 0.333277762956726
-8.40176565536535 3.07606227970632 -3.11614182781229
-0.687913067893398 -0.302489852597650 -2.64999829236633
0.374419183377038 0.545112088784629 -0.913231665164099
0.277611884039010 -0.900908296264807 3.58992213301090
0.501879653750539 -0.447034750581726 0.319759088044046
-1.05571532519334 -3.636446093990855E-002 1.48856980380138
2.58218783584514 0.173849539820883 1.36002442403806
-5.80168418419387 2.71466664582574 2.55445569619612
1.52923982625626 1.07196546971091 0.411794901623889
-0.307998812009388 -1.36721870764018 0.415975841194443
-2.53653383109334 -0.545175976894390 0.378216873905601
1.685783274314907E-002 -7.40141425662941 -7.08991229018991
1.08480422145746 2.86301795611985 1.36079937238971
-0.779642239660500 1.98705651586644 -0.497011792608366
0.616338383489719 -0.116933895206395 1.91805895789452
1.56598310773789 0.440959604897630 -0.117552558755005
0.912681286757530 -0.910833847780136 1.99059635552530
-0.931962275189157 0.300807230504273 0.795379636960195
-1.40138255839896 1.36119367615394 -0.301475869813651
-0.550746745805552 2.27306055982122 1.16846775172639
0.298016582734702 -1.34509740816894 -1.096639789000758E-002
0.198623335440312 -3.031685858703121E-002 0.119361542668792
0.271940627993659 -0.755933632113732 2.20334459035889
-0.488458178350251 0.140174286027850 0.613463186818979
-0.508921069918698 0.272205196971474 1.55836087552046
0.296382713896619 0.202028223894033 -8.883294227965118E-002
-1.75441563989615 -0.323626061171068 2.79589070528678
1.78145022941612 1.88923084974443 0.750041882020568
0.318968853571806 -1.13211616083639 1.28946398284922
1.57147983030730 0.566989015452298 -1.88000518093718
-1.68594720393648 -0.403945787669971 -1.56320084695788
0.405628151518321 -0.236625952241228 0.644644353790102
-1.39690090019266 1.58720779198784 -1.19510451133433
-1.17769841372313 2.58151629701817 -1.93850329794406
-0.997812073185158 -0.380585057971879 4.56478327816174
-2.78672402299724 63.6957561137480 48.2970124488853
1.64983201177857 1.09960666481392 -0.692562127856761
5.578075952317476E-002 0.196353906544256 1.18182679165854
8.15699215490659 8.03951739401041 2.92827221626915
-1.45699251484261 -31.7199368662424 -61.0863254654907
-0.138169030662699 -1.20681484995974 -0.941290441962290
-5.111190019478406E-003 -0.496703389063306 -0.287489041210871
-8.13873817259388 -7.93680207524261 -2.87359123009550
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-301.170668299332 -1179.33223659980 -360.830861771172
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
122.105119289232 -241.277311548226 -51.8175075343142
**************************************************
Configuration num. 425
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
2.08307654842855
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.9354734125154 -3.04035420197506 1.14487687519230
-5.017518719075822E-012 19.2868049875384 4.31696180133469
-7.776862330838512E-014 2.035717848354686E-013 15.6482843288278
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.46748147602299 2.50960962365068 0.885909453215531
3.54757825948900 1.31301309277188 7.39845421370159
1.81445108418846 8.00970894382546 3.36355450994705
9.39306737025005 14.5983724093079 12.5330904743761
1.54020058114585 13.6017507760489 5.35798152504914
3.39544939332484 0.373016066707647 13.8417101903547
2.17192133954595 6.76624499764604 11.2057123323114
3.80640002386290 6.54428371541864 13.9601942596709
1.43072699309399 13.3127815356073 18.4219181155989
4.53641680257022 10.5020146870888 9.04969558491349
1.69978020366536 18.5389731871178 6.29125796390882
4.11419818971792 16.1690850191598 8.63633377095591
1.33272714868768 12.0509171545385 10.5255130512769
4.27994883587586 13.5302789804515 17.0025449983661
1.02045747333021 17.6664222281564 13.5664945217127
3.70984436038774 16.7298329361491 15.3791273898963
5.40258451090990 -0.989924598553331 16.0170012906289
9.04125715214172 1.68595758012909 6.99432127690794
6.89823647515605 6.12969001652186 3.42563198180098
9.91771969994840 5.07275391125320 5.99570016259608
6.36836668101688 2.80032157239814 8.76979708109723
9.66412329721552 0.455318026184428 15.2418573204759
6.61183161994651 6.29921526173849 12.2091790244322
9.03520589366237 5.58858551652317 15.2395284013279
6.10429315186607 11.0674646411687 19.0941959692579
9.94911485913328 8.71654471623027 9.42761226761693
6.24582404879544 15.6227382400982 6.19161398413309
8.16553809270724 13.9375051305471 8.71494563556619
7.12123953652093 10.4081844356691 11.4521345266790
9.80390897006920 10.1559704754837 18.2428852881273
7.15465728113697 16.2620429460508 14.4928481649235
9.68159322785510 14.5115347709388 17.0108595274732
1.28669975263837 1.07376101832794 1.51886066649944
3.83238704088629 2.34067939102720 6.01087722062957
1.85632893894313 4.84490924136079 1.60208891177243
4.56394160588977 9.41687668325969 8.09878689817409
5.91102536526397 5.09939688480974 4.45009685727019
3.10736737969342 7.59867342754556 4.28522570112737
2.28396539488139 1.05563555447473 7.95150650078326
9.80908546913706 0.709930539741184 8.04581120075474
0.347100857816007 18.7226001757944 12.4777767995660
3.90753446744844 4.55140400936185 14.5006463989609
0.756712687850033 6.35562069855918 10.8257523802421
3.49241402173677 8.98625229410883 14.9688044987025
5.17906319363572 6.23148186126578 13.0036542735427
2.30683852501609 6.75659572551941 12.9256007835142
2.74818376674984 1.43988660052176 15.1196024018047
6.192795742970124E-003 2.85624724517882 15.2671159488701
1.68634391615285 12.1894412218806 3.75817202750556
3.74174972505621 14.6619966570183 8.50623327640187
0.916976865622157 15.1116982000976 5.11199057059277
3.97086410272465 17.2178159227560 9.71592230583426
5.11741296050442 16.5249680275311 7.15674147372610
2.12674978223591 17.3268004148871 7.23136603032159
3.00621413285390 11.3407312207629 9.66307690205325
0.161825139638583 11.9712117833044 9.20183271803034
3.52434259170338 6.58309243442006 10.4928261002102
4.01933820788252 14.6171676518510 15.8785959995631
0.810502377112654 13.5427779208011 10.8541487384143
3.62551053998186 -0.600117441731312 12.4998007766023
5.31803341223960 16.6529807670581 14.7595873602911
2.62355233890829 17.3653277292770 13.9363109157659
2.70336067879705 13.9351418548731 17.7463454877976
10.7217771552323 10.6034634642969 4.32827173612738
6.69986141472984 -1.78581798767351 1.54421534840334
9.58546941884676 2.71908273161792 6.00214984627829
7.34078826529512 5.07834314123118 17.4893054955385
9.78489362414183 7.81111037281645 8.19862273390796
0.184499442477830 8.41589624805989 3.77603573300291
8.15270807535345 6.29737052634692 4.37392418766271
7.84416466159241 2.54326189093277 7.61149661332930
5.06168652066312 1.33546692597598 8.23383911274510
7.70079173659635 -0.363346353096103 9.65944586563060
10.2907990612322 2.00416522813653 15.0588066284348
6.32561957984993 5.22878938792736 11.2116000785115
9.56999122296913 8.64414503836504 17.5778750165386
1.44755577441714 10.4406312812222 11.2821952572195
7.92787630612732 6.36918029621590 13.1314663020450
8.15250773580587 -0.170873168146904 15.3858791939721
4.99917466081847 0.168216660197816 14.6344066161825
5.69432150675658 9.54683879386200 3.36398193854042
8.91708011625611 12.5420071421317 8.92490455993454
6.24980205042562 14.1942930182155 5.16464375805843
8.33471294245911 16.6663441289520 10.4967338603376
9.76082533393522 15.3349247353480 5.90109887193976
7.51371386097166 14.8622711376655 7.45170684393026
8.65953057195500 9.56021188314748 10.0579532565832
5.98501580538418 11.0415948024544 9.91162252237294
6.71412382457072 8.93381050535271 11.8172824700059
9.87892050046978 12.7751202591472 17.2186787080306
8.14108559526754 13.0964966983171 11.9935564381987
10.0782194066694 15.8834629073448 17.7761896987579
10.8244949963725 14.0316439148728 15.7015197036495
8.42783036711894 15.6942080076133 16.0305610801050
7.79203345775859 11.0963011367428 18.6284647052295
5.16072760045436 12.1486076985740 17.6668433908921
9.46100161310962 3.01595731890815 3.64023108369721
9.72376751811343 1.60371855568326 7.85037821379823
10.1821026367002 4.69790721981931 4.86363876727468
9.14014197195498 3.03380021344326 16.0990464234854
2.68439906358888 0.274029777844375 2.07922072738093
3.41090625382655 2.18036440356935 11.5084993907493
1.66521249404452 2.74625989660974 12.3340675309122
8.97026292402335 2.56151831777561 16.6559449324374
8.11487644282546 -1.36678540078477 7.59725056423449
3.79767879155463 3.09613805833265 9.42676919803764
==================================================
Total energy (eV)
--------------------------------------------------
185.901211910310
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
3.456873485269381E-002 3.72341543811127 -2.51502285483469
13.5866773365401 4.06947886642921 -7.07714175709883
4.38530771412044 -0.751506274667384 -1.77103936328108
-2.01434234473524 -1.71544131519788 -0.926185552583495
-0.458642917852425 0.951112535284142 0.429751973904300
1.16244452146956 1.17406965364443 1.66768811966191
1.22997601775481 1.60306356245147 3.84421565437383
-0.685180365742316 -1.28307713989579 -0.633254946739792
-3.85276493401268 0.368251682606525 0.247810721015578
-0.771975482368637 5.44537867858290 5.19953001738890
0.697013905411445 0.348448579637275 0.302406772648472
0.712217833463751 -2.02518337778406 -2.90388813317713
1.07613797003090 -1.25245481756658 0.214999823633748
-0.150226661022544 -3.19431225278333 2.19158321337363
9.709478597493731E-002 0.841531880096305 -0.208445487428406
0.620956664296432 0.709863669568508 -5.916146696909103E-002
1.10026992147211 3.210115521022025E-002 0.603892558128562
-12.8164408804838 -2.33601937048653 -12.8583925913863
-1.32250600030353 -3.28780521410231 -2.34662366997736
-5.91245587759815 3.01063227802036 12.3529769049685
-5.899275869601293E-002 -1.08609878905649 -0.879191109955038
1.68797476943013 1.23425571525484 1.32928133041630
-0.564593686062261 2.26937013224267 0.478421427495530
-1.75284859314673 0.478045932123456 -0.978509165837204
2.52795644240040 0.658637549788943 -2.22843281786238
-7.35814039849005 0.336460846833612 -2.73642459955891
-0.281956515903646 -0.256110544186323 0.121281130854015
-0.447506786342238 1.70359348493591 -2.29051253238232
0.764299971377521 0.649961546322646 -3.05576674208192
-1.76742000841977 -0.897107945463563 0.752424554331586
-0.148158092739642 0.504275706684561 1.57827944726663
1.03980666768634 6.430457542020680E-002 -1.58067676497165
-2.60827056487293 -2.00567908313295 0.498471498701350
-0.612088012592489 -1.52450548898231 2.07019883031639
-0.688105971229849 -2.33284039006690 -0.648019305688502
0.123726994724468 -4.16372880895275 -3.57076324752540
0.141124381430177 1.17026205341795 -1.55227460219300
-1.57642747553234 -6.865755401020641E-002 -0.124812569225061
-11.2879148331443 -2.00803640594767 5.38760234941384
0.504958371592426 -5.62897815407742 -5.44962736955932
-0.144595333108966 -0.745276963896899 0.186820987975176
-0.729645785821126 2.05223368355772 -0.230654426426469
-3.51949269042448 -1.25125179912896 -1.77879121695752
9.172904513262248E-002 -1.11262178758017 -0.622064827263011
-2.29323864568022 1.53055097629338 2.17175764861791
2.13506159744504 3.620266092454986E-002 1.04693993276072
-0.240764798040136 -0.781691665830905 -1.89642335083295
-0.235355358184133 -0.826427157705738 0.410538751444510
1.79621016993802 -2.70462652735293 4.18876189483156
8.646870787576823E-002 -0.134966867399639 0.423629746180036
1.39667679205912 -1.99554833327718 -0.752200614703611
-0.331604169054186 2.03981125680430 0.985015151261186
-0.642841895985105 -1.36374487486973 1.37558274285848
-1.44993402691645 -0.180200512052807 -0.636344236058125
1.69989033410884 -6.816910346812859E-003 -0.445576246536057
6.28274211044111 -0.160713047650784 4.17127308368144
2.06913638530377 -0.633188437839200 -1.90760714323831
0.770413960860767 1.68687068030078 -1.04947425289211
1.17749915438042 -0.820143905129000 0.641823370175394
-1.34068365325147 0.140291959185002 0.608346373566472
1.25585144320928 -0.250391211536528 9.065110319779933E-003
-0.421606774393880 -0.338244581090616 0.753403458917996
1.57586476684202 1.99885703354660 -1.01181201788871
-0.765503024148819 1.99475120906206 -4.53717867516416
-0.767696982708139 -0.709439958933305 -2.68401611255460
2.54214336497957 3.19825750361410 -2.24343497964645
-0.397652059699303 1.56132831137321 1.47773875463418
0.351789030574878 -1.68851578021367 -1.38705709879743
1.27192086430172 4.06933253233757 0.797679792521786
3.00306423326386 0.223342345993006 1.66513257350796
-3.31795043630255 0.437276785442766 1.86541698587127
0.311337466568576 1.24666208720170 4.939394080229013E-002
-0.236488707558795 -1.50619012452921 -0.414239432508560
-1.31429481791891 -1.98509453546325 -0.878669149144540
1.04867889269646 -3.42696536691019 -3.88603669763066
0.809534532257588 2.42827395840909 0.650027165918990
-0.842587825851742 2.24944704309219 -0.613743464237395
2.12011032628769 -0.427560395784117 3.07188947525368
1.75008930826366 0.514932025877386 -0.307643202638504
0.316035582472745 -1.12438221251732 1.55970895373996
-0.697234566040720 -0.327062418291191 0.592930854223704
-0.816641202187530 0.496577008059228 -3.274160439233311E-002
-0.281590258158173 2.58912692492690 1.17010019233222
7.243921527145991E-003 -0.122057072907303 1.94587634896233
0.466064804709810 -0.236263936668042 8.428384297732448E-002
0.306280766558357 -0.798027190600620 2.15883507231932
-0.329378921565828 0.406387939246089 0.447398996978013
-1.33370417850699 0.119823301062006 0.963833044228847
-0.185748787115970 -1.00178602340336 0.563899132249282
-1.65061451283345 0.475024627418656 2.21350081578304
1.93830745542990 1.72261174577031 0.821380558516502
-0.152054855573248 -1.68262011098513 0.898103966114338
1.00274981757007 -0.242525162606773 -1.20904548111533
-1.50123443435111 -0.303457143706203 -1.40455013742591
-0.759769554924955 -0.351905145515408 0.688917542525965
-1.23875684680543 1.45931987541912 -1.15184834024417
-5.899184991854978E-002 0.540816359981529 0.309706186043964
11.9724549838056 4.67450989686039 19.5399984525951
0.815051077760778 -6.77803927350728 -12.0112765767777
0.121494060103923 1.42471552640766 -0.742068496285759
3.25346341031692 3.670115976510310E-002 0.339679465188274
-1.64732881412233 0.720640070540835 0.363323853755013
1.68104071814024 -0.521720329816228 -0.713788947063633
-0.624639316215782 -0.818603715233207 1.42569612109048
0.148221180012121 -1.07034873109492 -1.29565146650575
-1.554613795436168E-004 -0.636460351893778 0.366140888526957
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-296.119700826951 -1194.44478431578 -385.119784313201
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
125.053277820809 -268.642004624754 -55.1963089413824
**************************************************
Configuration num. 426
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
2.10196582115123
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.9598373394497 -3.37570946976184 1.24080261713198
-5.232174095400948E-012 20.1175964968961 4.69751017850324
-7.658538515194135E-014 2.035941677784063E-013 15.7719020215892
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.65093740638968 2.74923979271724 16.7135148045877
3.60680176666023 1.28481928894762 7.45507739347347
1.96129995106142 8.25588062553203 3.48877557634006
9.28765010392927 14.8290126012565 13.0529252217854
1.64081132802263 14.2532331629276 5.69517876401379
3.26283865019305 0.435100140971218 13.9223148934920
2.20045030441094 7.02966888998293 11.5446067900989
3.84109217908313 6.74320527203870 14.2293755605581
1.43864406645171 13.7851189896997 18.8289300305495
4.50987961466180 10.9212076413384 9.43138205586584
1.88521610539962 19.3075353911761 6.97851951477758
4.18099003944855 16.8338801050395 8.89881684527563
1.40427434589116 12.5061818688173 10.9169246519611
4.33750910109377 14.0224592015245 17.5459363355380
1.05776965851986 18.4529194329261 14.0770665389103
3.71353845743189 17.4180328480891 15.8822774792687
5.22200845228941 -1.17687057533643 16.1606612182125
9.13356790286479 1.55553126906016 7.10601930990631
6.93270186802370 6.03742816044102 3.59206474635065
9.94603396656305 5.18401903648716 6.17674737926503
6.49331607022120 2.90360203483630 8.81815902793009
9.65293719784651 0.495430797644463 15.6019586955030
6.55152371377277 6.48166031164405 12.5691371860590
9.09385364949294 5.75736309599984 15.4424501113295
6.14714123899676 11.4050943113628 19.4029380366262
9.87134380607442 8.94842902995186 9.76369030166164
6.27480840853368 16.1050036217158 6.60205700483837
8.23850544319212 14.4072421015377 9.11320772344143
7.06619834339904 10.7398758078531 12.0528070753398
9.82871795908444 10.4111352936759 18.6440228188488
7.10360253669892 16.8791804728078 15.0423330229204
9.75334391818933 14.8653240094662 17.4938990769057
1.36988646686753 0.820639144270676 1.45058340045505
3.84322594498384 2.34433524876537 6.13053086128396
1.66189508404858 5.02720637213032 2.13017963467473
4.53201568513184 9.75116327761489 8.44017368233772
5.96211871855542 5.31488836193424 4.43180244864515
3.02780288398131 7.88149275096540 4.47711679469440
2.39252332620148 1.01282721260351 8.21148234914414
9.69886024373961 0.278758128078034 8.11528615546679
0.364916056610220 19.2789598028714 12.8229296329615
3.80805883409366 4.98062747437448 14.7625822643497
0.828588427329041 6.63875966964136 11.0149246908703
3.58177636569294 9.08170148728171 15.1756342376506
5.06702215823033 6.45547501536086 13.3234921206229
2.44203167858239 7.10637620741434 13.1102385629326
2.72894608913727 1.33730491834886 15.2705967448287
6.550994507788067E-002 2.37801427592124 15.1783426368604
1.67895071696496 12.6878713881876 4.11756128710336
3.65119929894579 15.2295006277906 9.05397477451080
0.840495260420517 15.5608860573042 5.35126039016043
3.96667194777884 17.8959788601066 10.1178524244157
5.03992541524912 17.1103743932308 7.61859302420342
1.99919753741160 18.0151239337912 7.22543181278342
3.11187743748309 11.7430814401064 9.85007994691325
0.186831121485148 12.5904718005015 9.52947564612398
3.42377068904104 6.75232284024343 10.7016926084833
4.01437161510685 15.2060960220630 16.5081341937119
0.918869011445909 13.8824587400536 11.0626209900651
3.66305289473589 -0.752406956230716 12.6875791364943
5.42942816829314 17.3600898740866 15.2494233808886
2.58212669136326 18.0230576616076 14.5254845681605
2.79949961883897 14.5309347543163 18.2582155693103
10.6118101304595 10.9731986715697 4.55695077941671
6.65790181627678 17.9752928274576 6.18004798558993
9.38814138874982 2.23737321694678 5.95874059280720
7.42598598942016 5.60941186976856 18.0288073156182
9.74026213777794 8.00594310224984 8.74623483389849
0.262180466954299 8.63185007803423 3.82731037579736
8.19777017059585 6.56124314073092 4.52744436051396
7.85201264502728 2.74480606157904 7.54052390121299
4.97464574660439 1.31444970178568 8.32652153505179
7.67148630639858 -0.469608963653311 9.79125158928942
10.3461191183880 1.84090911528863 15.2241509984419
6.38763023977833 5.31117345364551 11.2332103608885
9.67486926130340 9.15170777901355 18.0971515333656
1.47137012016176 10.9757163618267 11.5642705709357
7.91615853636064 6.47673804400740 13.4325539335215
8.20798644891734 -0.309685073020935 15.6032148651195
4.93485298307187 0.233984448907218 14.6980340254134
5.60867541970907 9.97121025974880 3.60205092381089
8.77824941756147 13.0087113655825 9.31367443519663
6.29983445143744 14.9761981918665 5.60791396145396
8.37319350684366 16.9668613693222 10.8482636212700
9.79397981362269 15.7758911756693 6.34433451642697
7.47823176542084 15.3832098516128 8.04627212072124
8.77254952720775 9.76708641086426 10.2952102187821
5.95073962086561 11.3858149616433 10.2458928746145
6.72033361751559 9.25153635769012 11.9509544639371
9.75847950471990 13.1713191782108 17.9569846205005
8.39426412256738 13.6700877454181 12.4786449641303
10.1557904178948 16.3009846953166 18.3850258823650
10.9268961650017 14.5738099071949 16.2464781209365
8.34039374913300 16.1966216696956 16.3853830796756
7.88817123289744 11.5162782531615 19.1745301163168
5.11399722887310 12.7019809167058 18.0376568168496
3.14289074867184 6.01542702189289 7.00373060644130
0.226080293909046 19.0544108434259 5.62800689103028
7.65272314232502 15.4863398260076 12.5259859636289
7.99339769950036 10.0025095369867 17.9040282284949
10.0556749083983 -1.04377531891992 12.3772178195895
4.31829403150976 13.9383698823468 6.80145122992682
8.55586806799811 16.4257927940028 12.5295532951073
8.84407227912582 10.1583869595728 7.24271448047421
0.752165530504530 19.8830545472673 6.28687496756078
5.61468823597458 3.75158578040818 10.7087139212353
==================================================
Total energy (eV)
--------------------------------------------------
320.148923536010
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.24868394587032 -0.721306547541349 -1.40460558549033
7.25913252758372 2.50025407534520 -6.81739123612814
-2.93837007341686 1.05038521215600 -3.99925851107520
-0.207425948748205 2.05435241142860 0.437317010486955
0.541530249102532 -1.03805549726908 -0.377092563664295
2.19511631003377 -0.618816522664103 1.28757347949326
0.191273051228366 2.19456856952156 2.02881640068636
-4.65326510995362 -1.438182332635191E-002 2.62978032782368
-2.86558597123168 0.926499805489826 -0.230275927067602
-0.646353227603261 0.465323738682402 5.112923434149930E-003
-1.36325171546620 19.8475857257282 -2.58091839371445
-3.06045735793244 -2.47675908616425 4.98383966419034
1.82728635840172 -6.07196975983065 -0.520296089046512
-1.55376733425316 -0.928060997383757 -4.046408944597446E-002
3.40624024584012 2.33048300123810 -3.26714829406361
0.778490928474389 0.291494582125640 0.783708981667126
1.29308920190098 0.180086457998234 0.232011792462244
-4.13283237235323 -10.7802270193416 17.9307545427323
4.54371013097128 6.32301686175275 1.11676931097417
-8.427094818062149E-002 0.269094132075290 -0.983187985382659
-3.724282520490598E-002 -0.705930409607246 -1.80007461354063
0.525989927008558 -2.64036030139223 1.20147665029149
-1.34468877895410 -1.73674051483526 -4.33446664340864
-1.41793627833187 0.350228486228396 -1.46844814842999
0.518749370384236 2.14714817929295 -0.732688053366107
2.04164674138236 3.55853034408206 4.35877985224774
-0.546397022533465 4.89839919454222 1.48098861619899
-1.23373352619050 3.35056521953094 -0.947416708778219
0.104680246342904 0.434387732652748 -1.37665080244858
0.546507234851189 11.8974400399236 6.13170086273639
0.992889426313089 -0.145481199431274 1.14048929623754
0.353767991461473 1.33466036568953 1.40614217079510
1.39042059516851 1.25778536236909 1.94473425414741
-1.09348009359123 -0.689313355039921 1.38527225427859
-0.207291823312119 -1.47787089243722 -0.807998532708656
0.174824145693768 -0.658487989641317 -5.881854577205715E-002
-6.43839154408860 -4.19463759897141 4.20965840030234
3.22393923470875 -1.86720629191845 3.49259666607205
-7.98437830530858 -1.40981518635032 4.42267406612952
-0.570831866433922 1.53061887872846 -2.19146770476643
0.232025432245260 7.821230612502162E-003 0.122264592757737
-0.805994001103737 2.44331512272941 0.222225436322228
-4.51721326689166 -1.51267751611712 -1.96133869700272
0.105004383505161 -1.56829311717118 -0.367560270764317
3.92618617034027 -0.246307809060339 -2.52648525531646
1.51614196422776 0.745972329577071 4.46104790523634
-0.382625081184387 1.166287151965395E-002 -1.97447984473867
-0.347923689692073 1.55237945830102 0.599198785867989
0.476646371079601 -1.83834594916106 3.41561766366951
1.44365224940531 1.84874553406304 -0.633820821630643
1.42983840775872 -0.123056644251585 -0.338032485569239
-0.315159940681543 -0.433101858523037 -1.95427902061740
2.72113561602820 -0.944756806759052 -3.24394371092626
3.36880902092587 -20.5983354048915 3.10777438095566
0.673344067694219 1.05522784020997 0.569551639994625
1.85704112675890 -1.42197263396647 0.245151701326708
4.03988193487128 -1.38608355329137 -3.44147136468292
1.90038330601385 1.23300050505942 -1.25799923840814
-0.103380281767774 5.38487615262645 2.06526101970413
-2.20201289359008 1.03977991667258 0.627443379966518
3.360888609605559E-002 -0.379604384146902 0.348273267443296
0.296401445600065 -0.195192140265595 -0.158900918069617
-1.43324611124336 0.976045190390201 1.43397234457033
1.28259743437513 0.981892730398546 -3.40026126637833
-1.86682130978098 -1.31804626804568 -1.71736200023176
5.18262526291787 10.4374767801944 -16.9012254029899
1.48731617475330 -2.85499467196138 -6.75208470568297
0.281743071968407 -8.99266947314891 -8.49648363889327
-0.887603610578116 0.231250085531432 1.02095360561473
1.31599431665382 0.665909595010456 1.34071972740583
-2.85093063484055 -0.463215407045817 3.62596869080436
3.75182520370601 0.766802915118396 1.23452853869937
-0.364307611335002 -0.981578889695505 0.441021255170997
-0.467847379829970 1.39863883577837 4.554503709927680E-002
0.157459225331218 0.650369601450303 1.41271497667891
-0.968051456074525 -11.3287116749183 -5.12056666495019
-0.449128476048462 1.63950361180394 -1.13102964735309
1.58890801982626 -0.457408978788387 2.88024867825723
1.54895282651844 -1.798593294001087E-002 -0.366279858686108
0.670421332053907 -1.29500462948396 2.10739401671619
-0.154803420220042 -1.68609952931738 -0.151213722425532
0.746308414485424 -3.44967340364047 -0.412895528450708
0.129806874605948 -2.01109974544092 -0.719990358637628
-0.206431204260110 -0.243998280131758 8.360083548188943E-002
1.43979063024672 -0.767626100393844 -4.469417865361071E-002
-0.566516647626278 0.882757797212346 0.356041260344458
-4.47332106525003 5.56822129623032 3.24941200903638
-1.16612757066210 0.328043723731725 0.492291559356704
-0.323449381114027 -1.67494936928116 0.911308868181976
-0.436546714961739 2.03828988701670 -0.267580587262861
-0.398042551407570 -1.69822223728806 -0.439829351134138
-0.828046086648155 -2.17828066025937 -0.767848167929799
-2.99122651331371 -2.48623288677871 2.63018142725040
-1.29518924806351 -0.153034725219606 -1.18022676945792
-0.571047414862171 -0.948307625571023 -1.39802683396276
0.675658190095240 -0.378997553139142 -6.070114576715376E-002
0.136963663914256 -0.322295390747296 -0.263013767605322
-1.33594547865935 0.220140080332328 0.531792388977683
1.53470194926553 0.264292087169457 0.200272124513651
0.294598801320302 0.966672399858444 1.79650672298457
-0.101197547173679 -0.344458242631002 0.237493283236076
-0.809069687708014 0.396511597302779 0.281574188606408
-0.496117585970672 -0.904850883607352 -0.261725558963038
0.202098170964965 -0.100567117343963 0.347824899549039
-2.84962700343600 0.497831570778025 -3.14103196678695
1.76685539825913 1.02125327752596 -0.163211381696693
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-291.628310921150 -1212.19972371270 -384.683802432486
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
125.844202861839 -284.874548580017 -70.5475684202699
**************************************************
Configuration num. 427
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
2.12902182864897
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.9536104117350 -3.55705950372439 1.29326666454110
-5.341011284770396E-012 20.5636283070395 4.90129969721581
-7.868435411948370E-014 2.038018063435249E-013 15.8321799152325
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.73371994611311 3.00580058565823 16.7946295445834
3.74065473638392 1.29162599408419 7.41890454159576
2.04549589819494 8.40232315259686 3.49080984566770
9.18672132140959 14.9686647736423 13.3377813339752
1.70493688603821 14.6057677170854 5.87730480576707
3.25922377250501 0.456938025116332 13.9918098199233
2.22281420239212 7.16432922788146 11.7732838415156
3.83208093940665 6.82770731958512 14.3640084092550
1.36830433207311 14.0726781789752 19.0631299250217
4.48644185446250 11.1873509984077 9.72367006761841
1.98198578548490 19.8909050899358 7.34795374753874
4.15804909768398 17.1330878410238 9.08730247801180
1.46606971019415 12.6852956495510 11.0987104572630
4.31583910026987 14.3100431146936 17.8423995551245
1.08804420053056 18.8964247263123 14.3662887447531
3.71793613472651 17.7886270550733 16.1634201789808
5.14437997025984 -1.22796743835689 16.1850402551791
9.15383650391606 1.38899301648487 7.31622522999113
6.98175114629928 5.99341587248860 3.73800842357444
10.0066544441362 5.31077359580347 6.32493984473514
6.53414717136366 2.96536813061653 8.87282020586533
9.62035360418253 0.494169137014220 15.7981452848498
6.47837200999292 6.54401079606339 12.7119163788339
9.10488304486222 5.86322965925060 15.5231343418234
6.16046972271539 11.6374376787240 19.5174819871341
9.84910948621154 9.06968492681773 9.97387522346698
6.26996796078454 16.4251050114840 6.81377831248376
8.27525594745648 14.6914692731896 9.38087916924232
7.05528308188670 10.9714185307302 12.3750407868115
9.83062863075570 10.6420589472804 18.9313021160867
7.05520209087919 17.2521339318340 15.3994659619633
9.77412803520270 15.0558031646611 17.7673481724014
1.34740506599487 0.705615483957162 1.37285204994003
3.83012011046613 2.33005613197208 6.27589186744869
1.51444017246212 5.11988229542346 2.41601183107155
4.44841230858120 9.96822942602458 8.49618156456199
5.90254312740178 5.40553306254070 4.44387733673956
2.94797095250557 7.94915303258361 4.62610314164332
2.34967927116806 0.904669336026119 8.34666364508104
9.61679234259145 0.100746447127082 8.15251190130580
0.420814231539935 19.5732966107206 12.9822921652837
3.68039671377555 5.24765263041385 14.9702097285381
0.902992103691182 6.79069686774244 11.0847634650982
3.68268738147968 9.13044737679464 15.2423016039224
5.04807246218529 6.59221678317309 13.4115418198233
2.49815235097871 7.31496673479878 13.2283533740156
2.73978602632993 1.13374712313281 15.2198612756653
0.117230634958280 2.14260372990709 15.1492609153273
1.66573425612617 12.8943409450253 4.32154232944930
3.58276726504933 15.6381682952138 9.37042208238432
0.736665029582998 15.8130536034945 5.46319228946197
3.96948996768752 18.2424971591742 10.3140754192637
5.02356763041653 17.4225764370988 7.84351490564443
1.99557759932161 18.1682900712306 7.23107374692379
3.19443437721230 11.9712701385254 9.93632355222945
0.170785520454071 12.8592982104188 9.65188564940623
3.39854601214585 6.86295006342951 10.7359067114945
4.01659914561912 15.5359005515252 16.8375451142718
0.948706072025957 14.1653188885294 11.1893606598964
3.71275171235546 -0.870040128594568 12.8673426686325
5.45522662994707 17.8147462035715 15.5043292973341
2.59138395418638 18.3588831192657 14.9183645556040
2.83438120046044 14.8372371063224 18.5510505559987
10.5787890116469 11.1820394209728 20.3836278720255
6.62331757344654 18.1829047748571 6.30769875733932
9.30265801148429 2.01917074764368 5.76058009457926
7.49796984100623 5.84286020202487 18.3159927493424
9.67668910112472 8.04580653092196 8.94543455516972
0.259203531234800 8.71663790249990 3.84542802435126
8.11090254598650 6.79004266810281 4.55036715133023
7.83219666444821 2.83567998112417 7.55804113327830
4.92030110565933 1.27359772472904 8.33114706703622
7.58111349649985 -0.519847448460221 9.85017416446001
10.3950965269599 1.70995602513531 15.3103229314082
6.43764574941096 5.46023065248883 11.2718743134857
9.60808360650562 9.30969456023082 18.2676038564924
1.48691573831537 11.2566842357199 11.7124770072077
7.91677072788104 6.52393167651758 13.6431050117191
8.28585411629257 -0.383395793835198 15.6909745895608
4.88657388903612 0.267193885882034 14.7265984340914
5.54669670385290 10.1473484851363 3.70104917502122
8.73618375724673 13.2120806504816 9.52101498099425
6.38621130784225 15.3848993099426 5.81948060169387
8.40624976831213 17.0719412053184 10.9194500752459
9.73609742225563 16.0456905787902 6.56384520178529
7.44285254324194 15.6369625459746 8.32637946658107
8.69938044510949 9.91922021339293 10.4466929204210
5.84626959409194 11.5546337087846 10.3540080186735
6.70061661679101 9.41541114781442 12.0332916768913
9.66529805428354 13.3034830934556 18.3133893404517
8.55577994570158 14.0065919444267 12.8289494887389
10.1778165649579 16.4811040744737 18.7641334839513
10.9463882596671 14.8415512778055 16.5636654141335
8.23755928435421 16.4646899918953 16.4448302885559
7.88018421142189 11.7865616783759 19.3637433681314
5.12658817425922 13.0030840791475 18.2815938518175
5.54177146102758 5.39600614019330 9.20279714306107
2.37546503641905 15.7290375510723 10.8495127915162
6.43330044717384 -0.756312797679612 11.9328021337418
9.02375666746603 14.6536250149949 20.8244850821583
8.51133859591096 -0.193684062566538 8.02088489341663
5.93804803654800 6.25999455321006 10.4780714991015
5.05221746896994 14.7690060350132 10.4153632119266
9.51681152928286 4.45572565758090 8.12190800369886
7.25875675805941 15.1781568692188 19.8551229306078
6.64606584624201 3.28027455427322 10.7364630755705
==================================================
Total energy (eV)
--------------------------------------------------
393.737653118489
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.80052297770624 -2.43793029919947 -0.657196521680287
-6.78077458737544 -2.71958571870795 -3.02982944942219
-2.08390885785791 1.18249992051725 -3.73642443165541
15.2251813788114 27.8217561752716 13.7471065446339
-0.149078601871455 -0.721045731115812 -0.163060935060332
3.37769926783722 -5.36367624916751 -4.00968631290787
1.61060815675532 0.412666060434527 -5.14804685762147
-4.91082266285804 0.985859691873113 3.65165754005218
-0.634668876637842 -1.32128361871196 2.16828070526999
-0.891455168704338 -6.51326773594461 -6.35289540252723
-1.23005003707038 -0.135033138325959 -3.42213168067404
-3.31663743582814 0.430033976631938 8.01347736578531
7.337524224965208E-002 1.02491017321841 -0.729811169233704
-1.10335795781502 -1.05351981668010 -0.548027120254540
4.65888399338451 3.14725992926985 -4.87956548838376
0.514118304560660 -6.309423479682122E-003 1.59407826559294
1.28286663969373 0.399521000875533 -7.813169002716193E-002
-2.75092700295704 5.49607627616466 -3.51743009212054
3.43514566501666 8.33282044639356 10.4683561603424
-0.562303542513425 0.190589313326660 -4.851080195604832E-002
-1.06257155327768 1.64827743177138 0.541169305403236
-0.453837779321125 -3.66110218463773 1.06899935083338
3.37534591455956 -0.702843675881207 -2.96017967867491
-1.50859856984392 0.440431708096245 -1.63768259427020
1.48952737610219 0.220490484589259 -0.791619666874600
0.319732857379862 -0.159105044389539 0.360460922557044
-0.431251378325318 8.42914069603508 3.87847031276695
-1.06517781380080 1.62806727164785 -0.622396264556708
-0.559449797098947 -3.08198054614959 -1.81761320859635
-2.76080662509877 1.96930010039552 0.291179429450438
2.43444059531033 2.957416339672363E-002 0.236674041596877
0.246528417181891 0.746375134029907 3.98778790839933
1.88645195212350 -0.804880244819989 2.63250815171969
-1.13545029277016 2.12258099605237 -2.23284306536884
0.127646096550008 -1.32913529062091 -1.01010191500075
-0.340825140561656 1.43800478117975 2.13100095720229
-11.0223279594578 -5.93254831630573 6.26539194681320
2.52072711998030 -1.89173332376821 3.29197856055506
0.429232576030667 0.732254739000798 -0.656710562100814
-0.640910772762573 -1.21398477005499 -0.253632980558923
0.896280517897253 -8.475645045329980E-002 1.13413648707959
-7.426912269365918E-002 1.44009133460956 -0.341290953063755
-4.27520733184721 -1.56158967583228 -1.91438899851768
0.179694582747365 -1.10076099139877 -0.133099337157742
2.45853059929507 -0.747911391460744 -2.01227223990286
2.06195748241836 2.14778404660180 8.62620505046939
-2.97792874243801 4.69477997488918 3.25157984046776
0.231051442542128 2.42069982415821 0.832201817055836
-0.801497584323093 0.674093298345479 -7.449967557151886E-002
6.862592550513250E-002 -1.58026899110904 0.106582924733741
1.50807472237747 0.146897457613635 -0.598632191500109
4.756488547761453E-002 0.353052003992183 -2.13439277120514
3.53166284014955 -0.832013391395883 -4.52235085609471
-2.246014885623611E-002 2.69033012923522 0.815511869290073
-3.64982381802053 4.09202241781923 1.89644652376751
2.05520399419527 -1.01151621801544 0.842489379380111
1.49674838878315 -0.543498536439398 -1.10426539106922
2.22109936929232 1.14620246281550 -1.40017043101659
2.59772681323437 2.19447545859067 1.11712091027942
-2.09609353134607 1.30250804266810 0.179135581118977
-0.782525791326079 0.611108353139849 0.699980647915202
-0.456952134703543 0.136482298983439 -0.998556979533079
-3.16764443666802 0.737121359470579 2.26401309918117
2.47578255028968 1.39214959469465 -1.07275414084548
-1.54149079816222 -0.453351714775562 -0.888965030409638
0.977901500941196 -0.641201110897294 2.34451065802139
6.26260299433188 -4.37279826934428 -19.4379731803744
0.463590371799832 -4.66069864882899 -3.71630047989136
-1.14815207968193 -0.318028866754189 1.33363867922493
1.96028152212073 1.89794042872774 2.91141927053631
-6.033126069261639E-002 -1.55087440812503 2.77367918741201
8.87788806195080 0.156569751737435 6.20731267063862
-0.395366689932749 -0.978194242109009 0.125584121603722
1.24740756156435 3.66423876373152 -0.334602378679628
-0.557726102796278 1.81632544064529 0.271311720471792
0.738905070591536 -1.76935192100060 -0.890795666949594
-0.159066831224163 -1.11969154892797 -0.682831150961138
-0.646949142172853 -0.575191870006450 1.29496664170550
6.445873087175531E-002 -1.27903043236647 -0.311054054323930
2.14554962926778 -1.40002715111432 2.19363096533558
0.609316275445858 0.469614102728019 -0.225777189243308
0.372919909658410 -1.30181733299345 -8.045326474926733E-002
0.322047858656700 -6.05163954451216 -3.68704536419705
-6.771999234279795E-003 -0.662557334739210 -0.552665719515203
-0.316777281116980 -0.792043204592032 -0.607616611235833
-0.487672513535062 0.820583400985633 0.130347945960397
-2.65455412396215 4.49007667590053 1.84030369623535
3.61007967678001 2.04444824210676 3.09207845827186
0.318222768129329 2.22068894362296 1.85290844740400
0.569654826002880 2.86552386615039 -1.37155690792252
-15.1493463659173 -27.6195748255598 -13.6112274149807
-1.49548066405865 -2.32444445144371 -1.53240753885328
-3.88130935378185 -3.52787261205389 2.83953580546954
-1.26597521691096 -0.281772053578216 -0.576169879115658
-1.90777132295438 -0.403479909233739 0.313028187502352
0.751903958646654 -0.789413402744022 9.669474457205229E-003
0.387350028156224 -1.12868071260145 -0.496218916515045
-0.283155046175596 -0.783370786112374 -0.468860305866617
6.532254948558703E-004 -0.248871805873083 -0.496978985411370
-0.931273280388054 0.833424510989338 -0.317508750302517
1.13689149160747 -1.99466397281404 0.940429525400087
0.858808161690534 -1.62805286212626 1.63313224377147
-0.446255469774152 -8.224685325567563E-002 -0.805707850522812
0.555554861532165 0.606134648810316 -1.59869556438184
1.32041518505891 -0.675316823724625 1.31236055910116
0.390176952227868 -0.636221054789120 -2.02400539027979
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-281.329283222670 -1255.20858791250 -390.074626274245
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
135.717830501956 -278.853148061210 -66.6066776930898
**************************************************
Configuration num. 428
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
2.15602688143548
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.9420607054226 -3.67182921724126 1.32790095739906
-5.409947087700248E-012 20.8362994396554 5.02901772558728
-8.066932302822426E-014 2.048717803566580E-013 15.8677405507892
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.79102358667421 3.15419764570833 16.8261543660297
3.81822348367447 1.28940495604306 7.40083703672822
2.07552414162087 8.49815190383411 3.46446163323780
9.20057683321378 15.1546138070202 13.5563568145674
1.74039628275707 14.8051890793847 5.97786774324443
3.29070785971587 0.445370638954418 14.0175586185478
2.24150233500602 7.24690226888886 11.8979529108741
3.79071207237819 6.89228393868261 14.4434256631879
1.32374113151725 14.2711826817239 19.2283963789046
4.44822700947613 11.3628144078039 9.91800311612394
2.00918585125669 -0.581218480057319 2.51434943279866
4.11358929835452 17.3236287776876 9.23766237546500
1.49010379605465 12.8074749737424 11.2099990274535
4.30062415604168 14.4960367777575 18.0091115790792
1.11572171164122 19.1738589978122 14.4996375901833
3.72697847168266 18.0082432110179 16.3484732357401
5.12973602200214 -1.25911141031505 16.1968837001333
9.10157217672546 1.26158431813105 7.43935991803007
7.01522486760004 5.99934660030045 3.87983050809176
10.0437787802148 5.41094551079328 6.46543096636215
6.58623455132514 2.95180009961315 8.90348230295667
9.58469713571689 0.459030169884405 15.9260838263137
6.45512408408029 6.56414968721623 12.7882222919237
9.09339629104400 5.93272596191577 15.5578597991881
6.16083154269275 11.7718417028346 19.5792155337121
9.86530629296937 9.12111551488411 10.1160119565856
6.25677189677578 16.6589720193738 6.97934506922194
8.29879057494097 14.8837457089520 9.54997161909146
7.05088509660889 11.0946769250059 12.5223056279424
9.80189277400260 10.7672930909149 19.1173092643751
7.05604130973152 17.4857069397590 15.6452485767804
9.78321023500729 15.1790405978508 17.9517560975107
1.29537371983335 0.598520779410887 1.31720750661994
3.81308611446568 2.31901935565956 6.36237343639292
1.42088847306928 5.16182963401594 2.57459338177070
4.36029421238794 10.1863717814599 8.46324263781906
5.77796449542133 5.40298360101362 4.50161307743467
2.94569780571713 7.94934160638076 4.76426662802135
2.29828408493111 0.845245206223939 8.41945037821225
9.56212226407657 -4.991664098398620E-002 8.19119936731348
0.461117350118732 19.7281697958765 13.0843597157164
3.56808576682545 5.41518120361754 15.1240028617824
0.918750948732319 6.87348590848505 11.1196567467264
3.76655957535003 9.14602478769630 15.2882697038023
5.03978270572177 6.67055522251747 13.4486328959548
2.54465457017257 7.43529125507240 13.3742952420741
2.73908790185822 1.03152366662076 15.2144950109800
0.125480485262880 2.05870375279945 15.1578214825671
1.62251372093692 13.0102759744568 4.43924693599991
3.56109146097546 15.8833503245794 9.57874250402033
0.690345711471050 15.9708421564794 5.50234961471335
3.94945082877553 18.4452237080866 10.4206132166354
5.04685739826934 17.6125486660755 7.94270700996001
2.00310837505500 18.2553134813010 7.23678284526829
3.26245224480320 12.0847559481821 9.99023628340801
0.161336060995275 13.0088783264207 9.73714647585335
3.41618032933946 6.94122041097374 10.7537694362717
4.03382274930540 15.7695094596929 17.0221488932951
0.968121939197805 14.3724429717993 11.2866755427825
3.70101842627301 -0.972944207135226 12.9277814543816
5.41886810118696 18.0764197835297 15.6333524897000
2.61575083003296 18.5472424607140 15.1429227813296
2.80707724706104 15.0188605528017 18.7507093895759
10.5558324983425 11.3050953481245 20.4150390514523
6.61007787875106 18.2669873698115 6.36403412245126
9.27844418175045 1.90851611757981 5.61931766142024
7.57305368244893 5.95007719476624 18.3596515879141
9.62294990058421 8.02163875745440 9.03063197587617
0.207956742581604 8.79340058293021 3.84873961717160
8.02858911572668 6.98415866597939 4.57436154855517
7.76233240614921 2.84511643433266 7.64395822992071
4.98425468555696 1.23938783717540 8.39497540867923
7.53054988979023 -0.578719400831190 9.89962670209688
10.4544812129610 1.64372855614594 15.3588700920262
6.45823233804539 5.55744887879959 11.3153701885543
9.54687566881682 9.39505908008456 18.3634776784726
1.52157944654486 11.3854922201215 11.7920544482837
7.90123884398335 6.55507301257407 13.8003933422085
8.29338197496454 -0.439695573092378 15.7179570813136
4.88499056153010 0.248083498323484 14.7594799571421
5.51525672762663 10.2559732106461 3.78016078509350
8.71972584956833 13.3396449567699 9.65214410974474
6.43210208252101 15.5815332532278 5.94692940158439
8.43831743530579 17.1491385713674 10.9824246607500
9.69898363577218 16.1941353997885 6.71042331330293
7.43830128321102 15.8038961495461 8.45805233737417
8.57288545777712 10.0569843726238 10.5818417936906
5.79192204693787 11.6759638285655 10.4818738913149
6.66449854800106 9.50881787140146 12.1260254972453
9.60080003913757 13.3612421513334 18.4876695957904
8.52605406149954 14.0471368255813 12.9431406604903
10.1644731902592 16.6013587483646 18.9732275074841
10.9027212626746 14.9946883790510 16.7897429881048
8.15798737584528 16.6527678103854 16.4094158289481
7.84841239188306 11.9609168603160 19.4557899466894
5.12999526953677 13.1680133238131 18.4586641362177
6.53972837434909 5.39442083279013 10.4677088574915
4.03524357946990 13.5977963632385 13.9392771930793
5.64060715758270 0.608424629346306 15.5550678876141
8.99794281231449 -2.20217141558260 2.81789900370697
8.70764232738256 1.21444014124619 6.83849197883908
7.92962896610951 -8.826955219897155E-002 13.3220874688873
3.19776965594609 13.2950586113619 9.21070937000022
10.4925182268986 1.29224050759075 7.74871790698429
5.34488958804225 15.0311634025599 17.8241324396609
6.94842809476301 3.30875571407409 9.35201310303745
==================================================
Total energy (eV)
--------------------------------------------------
486.208100118110
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.84013076425247 -1.97886974033556 -0.416500853518275
-6.42595206949561 -7.19010893026572 1.74731472630461
0.454682164242166 3.848106634191420E-002 -0.858166501765033
2.26900258915177 6.60282756234330 2.91442598294274
-0.871290222919534 -0.215436389083804 -0.580772815658936
2.84105577778656 -6.89691253699392 -7.68643244401308
1.40535761831518 -0.244535969300387 -6.24655661023871
-2.77458758959167 1.49260152066537 3.64681851367181
-0.243097296619755 -2.38665771049764 3.41181240679430
8.70851781105145 -14.4836644340336 -8.33325437016572
-1.71898422715281 0.428845753022395 -3.20067252516148
-1.75914163098274 1.35338664645776 4.40424417782513
-1.84526907929537 3.82783243982672 1.17417359353568
-8.57816639967058 -6.40225464927313 2.01857448741702
2.88496828860923 1.65791261982476 -1.90815134910054
1.24611232560809 -0.487209879081664 1.43033304212610
1.07674124615214 -1.24926870083761 0.530899632241471
47.1662012226396 8.94675779041097 74.2742132771251
3.00052372649601 2.65849009457375 4.43345462084137
1.15202693674946 0.398386732249427 -2.10627565498466
-59.2475459868621 -58.0316612561279 -76.2821451563252
1.21720379190185 -1.23899753586057 0.155484966583468
4.55244791279232 -0.658507802124965 -4.34759192843419
-1.60675704765271 0.427511256233035 -1.70835667192947
-0.238957977363582 -0.556410501979606 -1.13510973153430
-5.41140115472242 -0.752284618416535 -2.50230212121694
-0.266705337064864 4.21343579962160 1.60892572507328
-0.404365314844718 0.814396301239169 -0.430189269620537
-0.696976051184745 -3.54743679468707 -2.31975322873436
-5.04975587067205 -2.09383458922728 -4.02987147836345
-0.769229785290744 2.27016888135343 -1.79362454669988
-0.325838974305268 0.843153466906131 5.77053401999940
2.07077431632131 -0.598771446439267 2.93560775917861
-1.06988891472979 6.10004428430159 -5.19231470870412
0.276550078625352 -1.39681845085460 -1.13205039022334
-0.453231307839512 0.763530710778718 2.12358249372341
-5.03230891158428 -2.64921204787413 1.73100008522312
-0.244697185969473 -0.451730176272959 0.250913731323659
1.95443832862294 1.04744633918084 -1.17421113064602
1.19777259143643 -3.30620730828229 1.24357120428199
0.556902972288343 -0.108950594924389 0.936341777040590
0.307222790565899 0.228837157700069 -0.505773024989051
-2.27921621116088 -1.16961954461831 -0.718423962394985
7.096578468160307E-002 -1.01773744536294 -0.147766743769755
0.426355332546171 -0.515306337554989 -0.574250252753955
0.554999758510069 2.56617965492564 5.60954183246908
-4.78666492924090 6.22859318173736 6.33546204063991
7.748742622868232E-002 2.01071305985556 0.651744673813398
-1.27989003932550 1.59817618268321 -1.29066944136631
0.960803272869093 -1.91141161774595 -1.21894346516740
2.21555996418411 -0.282204331974946 -0.289980929606344
-0.490701814679622 0.128707189906735 -1.87133079406464
1.76172118885517 -0.930946840901288 -1.62092389828615
0.328211847394135 2.01596612525182 0.865526009660803
-14.6171221236544 12.7446058254773 -0.171262618461266
3.22916794141402 -0.364857750849536 1.97261627148865
-6.390792741802646E-002 -0.103187205182086 0.723376031569543
-0.811942209798309 3.77135198659527 -3.18444335355679
1.88869691405921 -0.605394860010724 0.820588588738147
-1.58929331486843 1.79353373671616 0.492634410407791
-0.751346572591080 0.241271072054632 0.873950571230060
-1.51371704941296 0.270817360660607 -1.35300196229354
-2.10017688921735 1.04748420401977 1.37440761805116
3.86825990649265 2.55049142987909 2.03783141530507
-1.27648721009271 0.733401276680168 -0.705444695354781
1.75155795482027 3.54266325010701 -1.97946749398722
1.97900523653131 -2.10165830679644 -8.40982809252493
0.752398952436006 -0.687030932337455 -3.561762278746646E-002
-1.86883432156783 4.435023655559612E-003 2.27781151121925
0.698466071622462 2.21763538655299 2.20801194719382
-0.618697921222130 -0.396907714285268 1.65151159449946
6.61133093367609 5.163078145499909E-002 5.19300706848908
-0.271525595596147 -0.934641758159595 0.329688352420355
0.184400730991655 1.98631121194170 0.527913544420883
-1.00161252475743 5.48093134560929 15.0398500174089
1.33499912025591 0.829438242552178 0.541662405436925
0.313151691581227 -1.85564315611071 -1.16948832702672
-0.985758037949638 -0.340915604737521 0.817180034444066
-0.797255593098102 -1.68076443329520 -0.591541318401774
6.56287240480130 -3.37945988022828 2.52559344026242
1.02819230880574 1.16986270451769 -7.937352218150080E-002
-0.166690343591049 -8.440619104047098E-002 -0.174241784705951
0.270893335797555 -3.09040735560806 -1.31897087470144
-7.122981813525546E-002 -0.840714197045267 -0.713213814707981
-0.138688767527141 0.205339429256747 0.261596055053045
-0.427541868043502 0.278925229188606 0.299638801967420
1.81743888402039 0.891855046075075 -7.551834315687282E-002
5.72848049010979 2.72669667918576 4.22073728790899
0.391657598493918 2.84300059852435 2.38881672761861
0.865157549670115 2.99049655235372 -1.73979680309279
-2.27116567480904 -6.57341329386340 -3.00520695075854
-1.69913834861224 -2.16019386348431 -1.55480791095526
-3.045029057727257E-002 -2.71587410784293 -0.930191847221268
1.08157839086480 -2.41853825703203 1.14307386532675
-1.24676345027911 -0.328557652890649 0.511507866106962
0.182304825519310 -2.32242802545134 1.21785516096569
1.14678794154279 -5.20546737156296 -11.5950726600233
-1.496932825888989E-002 -4.524963482225080E-002 -8.096734223686990E-002
-2.10176181127411 2.73435136394640 -1.14211446967874
9.616202727488416E-003 -0.399255825790939 -0.223448095196052
-53.2460495702495 -10.5122817628891 -75.4418038750376
-1.681516351212824E-002 -9.515807373175027E-002 0.162944865566353
0.560868634877581 -0.626154895586002 2.40522904435240
2.43048539958422 1.50373366419115 1.18235843514760
10.9582883149091 4.85749583671418 -1.09793098692968
59.2197624298403 57.4146192251211 75.1696339514197
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-259.757359194796 -1262.77379763335 -361.043682754897
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
139.659518630963 -278.387388461274 -39.3910416765325
**************************************************
Configuration num. 429
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
2.18428027869877
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.9138184990439 -4.08502591163011 1.45285864868352
-5.677270078891475E-012 21.8978220592772 5.52344677644420
-8.977744341002701E-014 2.150343393934882E-013 15.9919544483972
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.07052488201101 3.65955080130137 16.9591258717173
3.89022893394018 1.24954369397877 7.61576493953554
2.32781709512742 9.01234378866552 3.24605260434405
9.16975957398283 15.7039424445223 14.2442931907216
1.77821739442292 15.7049066058713 6.34992284127231
3.55200211521023 4.002679253544295E-002 14.0289983868026
2.33439122095955 7.35135900790260 12.3227160982306
3.69372783567059 7.25899928051429 14.8299591810122
1.25730952708547 14.9819581408752 19.9681968032612
4.37326289063077 11.6584927198053 10.1496968796964
1.97518334403654 -0.365454177436301 2.56598505482516
3.93219653072586 18.1854187515395 9.81387258201752
1.37573724086049 13.5159934651192 11.4754766644129
4.28351809917471 15.2160543647614 18.5326696849184
1.30549264074169 20.1789153432875 15.0817719591912
3.73460136048091 19.0639268752817 17.1704856818027
5.25404099793665 -1.47229145741686 16.3646563916303
9.10999293501209 0.640272889608803 8.30053219935337
7.27578699202851 6.23538410997673 4.21502522425657
10.1939920395699 5.69878901854563 6.95774513580873
6.18801927143100 2.29159427577510 8.38421644008388
9.26947866524167 0.293122016797987 16.4349532389983
6.70924931916674 6.49166024461434 13.2513182840140
8.83767134376067 6.20558755158265 15.5736425829256
6.18256992486990 12.3233221684007 19.8145499445513
8.60651153275945 9.45684509393245 10.9285217570834
6.24387099003329 17.5750620659221 7.48921072287385
8.42030149717144 15.6930049236126 10.0515783251416
7.03357916140832 11.3909958803764 12.8672922194842
9.60314054233678 11.2881617211138 19.7325440200154
6.86962309255425 18.2866442346351 16.4670720285441
9.78548502694401 15.6466015298231 18.7855980135692
1.23193543191991 7.541411530675511E-002 1.39544233523143
3.75465945488186 2.60864512079269 6.50179327334015
1.33839331267987 5.28175880450151 3.11915936143084
4.25005097494477 11.1758719737366 8.71592165995738
5.42956475825701 5.36028971162004 4.80465928948812
2.59430050671160 8.20444030858851 5.50723551015045
2.46613565753343 0.817883084707480 8.63226052673133
9.43786995048531 -0.789132397159508 8.73328931771650
0.643771571372279 20.4352813657790 13.7296442225438
3.17747212425576 5.87821944420309 15.4412910241774
1.03477505142785 7.38612527968062 11.5053872743286
4.07292437089650 9.12633611479552 15.4721117531413
4.88088705122521 6.96779627713483 13.6410457227394
2.60488118037380 7.86292343684141 13.8523814441970
2.69668459113055 0.915428488491332 14.9914959448269
1.987240273751420E-002 2.01090564262288 15.0742376393495
1.49449309223508 13.6015614929427 4.74716770265840
3.40178687735511 16.7687511575153 10.2620098636738
0.900666553291557 16.4751284171292 5.51405262542161
4.18100748642411 19.1220040044255 10.9661073563290
5.08609496670314 18.1094824682245 8.51344045285003
1.96434318087683 18.8796399352205 7.45240524943086
2.88918532123012 13.0513106150148 10.1068115132442
3.378783111202328E-002 13.6259099231492 10.5547965888786
3.46150943660254 7.27135133237374 11.1742511512211
4.12492441719374 16.9049591580675 17.3729039678161
1.10018209064856 15.1475064286060 11.7789288889093
3.57212105960739 20.5376564003990 18.3898759081409
4.99688538909325 19.1179048289664 16.3280661944398
2.54062055475880 19.5454805508332 15.8861740125799
2.72000430553170 15.8009432964600 19.4565134731387
10.7002220349410 11.7830081827513 20.9608052392155
6.54770475924708 18.6573025744022 6.51466268079178
9.40982850030749 1.78419206021044 5.29889293919573
7.96684374478670 6.11100541049833 18.4143252332422
8.98375252115724 7.76084912764882 9.43187088179746
10.6638294434567 5.30945737084263 5.46731236774362
7.59545041288503 7.48057383475037 5.06945792831570
7.57008165213393 3.35008559537404 7.91423343534456
5.17181731223971 1.16859499018601 8.67923783066289
7.54076642355903 -0.915856652280450 10.1318159457907
10.8262497649407 1.45147056739419 15.4372780525653
6.36976872167303 5.84243965364897 11.7028016722574
9.51673756466724 9.96265665406711 18.9631865650791
1.64388334684583 11.4077163074188 12.0510576776883
7.85255103820275 6.48403720751898 14.7221274062592
8.54356217276072 -0.665766002507127 15.6278027121945
4.75869171787509 -7.621521423864601E-002 15.0561639895410
5.46201155189505 10.9141393618524 4.12439333696743
8.70539696513267 14.1135405258654 10.0965463473436
6.56022030808616 16.3657699044082 6.54098989505380
8.76253980888198 17.3810493145666 11.4661031622607
9.63275597340870 16.9465489787606 7.15158773128360
7.24504577227303 16.6753885132911 8.92096139275412
8.78069442729875 10.3021609320432 10.9799612295562
5.74500207035522 12.0904117527692 11.0824701207724
6.60581795811288 10.2715638527770 12.3537336621271
9.59024162591565 14.0709360387493 19.0575620232941
8.51840558367637 14.5911521410665 13.5047681862185
9.81550550925980 16.9043514754470 19.7517593269475
10.7680822445844 15.7564141793521 17.3754170086544
8.15697304969089 17.2264694144590 16.4024010834921
7.77577607113732 12.4811197747487 19.9911133114488
5.16234181826094 13.8645874495012 19.3364818572283
6.30962926096764 12.1921322627280 19.2555131286507
0.535110715040593 6.37358942550972 2.35308800740660
2.59975014765840 3.16991505058655 16.4396255506898
6.81566275709163 11.0843517968068 19.2563078557704
10.3665725063006 -1.37583439740373 5.51456095077586
3.10381385702918 8.42685900135953 15.9605525710202
3.52873540315305 9.73961781682752 8.46603649517484
6.95154773938041 14.2205591567610 11.5723755301547
5.51260501550659 17.3171360195510 12.6310846333097
10.6868387630385 0.939899229562663 16.0295504359388
==================================================
Total energy (eV)
--------------------------------------------------
730.316550835360
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-29.9231166930653 27.6126305486836 27.4462474468514
-5.12822683441318 -1.16753005601335 -3.98759767311132
-0.675169159606834 -1.32405154184790 2.87796276350593
7.332598714794882E-002 3.71298617367119 1.71834719431658
7.67804456929258 -7.50965460956802 7.36524806334350
-5.02688409729563 -4.67258030936280 -4.32084657806387
3.69710723642357 -0.561100797407678 2.35263590017106
4.05081351138693 1.11507452802045 4.38860301398144
1.582237586605387E-002 -0.541514194078753 1.01775194920698
-1.88312098544956 3.45125689925560 5.51283511911576
5.35632945642317 -4.30802956106142 8.56130379100256
1.41426143587944 -1.54905518362927 -0.688997504229810
3.86720823540437 -0.554067466862021 2.60432936287220
-0.690971719808347 -0.302117651162622 0.558383655672635
0.266550627965149 1.39594186644078 4.93312410975668
-5.96950921023412 0.750246812018017 6.38000810248972
-0.231332728204258 1.12021969846967 -1.13516416736602
0.384788610846686 1.11534930017126 2.630882530491735E-002
-9.447942242276997E-002 -1.46937174994261 -3.24384454145965
0.152195773913293 0.742089487864549 -0.400226505300754
5.70645718033053 6.50181834780751 -0.605039548430435
1.44191507781957 4.42098872602559 4.52988106863189
-5.11234970754165 0.451246071148445 -3.08793095155492
20.1742820634309 -6.09899085872063 17.6709418798935
-39.3334220949067 36.0848594322250 149.416266438031
-53.3170011337545 -279.702575358544 -22.9615008995360
0.140824768207132 -10.6792483870441 6.07215221706731
-0.266578109098929 -4.315566930372828E-003 1.98622764989083
6.62783444466418 24.1857254412592 9.82581206087487
-1.62730894648328 0.591978356614148 -1.77779882674365
1.37183254279566 0.203628365605623 -0.608279003114271
1.42031164055999 3.270184888900901E-002 4.12471377678154
-5.36734534356409 3.01004956881831 -8.41538994293978
0.496964734716021 -0.936970970314593 3.28048711752587
-1.13969827292830 1.90522023685811 -2.38757181927726
-1.45373177316198 -5.98138222918382 -6.98851167209363
2.56290397400559 0.992788789938041 -1.45479136887841
-0.207871073243547 0.716048158954996 -2.64349645170739
1.75462124985135 0.912318949349379 -0.885497653151650
0.755002622967782 -0.865799563024925 -0.919654530426333
-1.21752675291741 1.13987432072578 -5.83615136783875
0.552318309530949 -1.73973916410350 0.564997674374169
-5.37614844292473 -0.664130338029523 -2.39466518082256
-2.70310220871225 -1.27636962156667 1.82948535419258
3.13708734189895 -1.57224135366976 0.934486026318313
-5.53008298092250 5.18932387558611 -3.93564608430207
-1.51767099764354 3.17364440129319 -0.621563557977523
-0.228151709944588 0.672416414791559 0.222338390382295
0.577981543188349 -3.08514347574856 -1.76914976405838
-0.290878126050338 -3.08765000819451 -2.22256094432170
-7.28113334296897 10.6454464130552 -6.01241350972815
7.708780123608205E-002 5.55294601346489 2.60389064099697
-1.97163545367061 1.54342415302300 0.409157462044032
0.160766443611972 0.735020335656978 5.216814482271912E-002
1.85317534624939 -8.082873787478088E-002 1.21904754495879
-1.52561501605620 3.999427080558370E-002 -1.52697997814430
1.66853846120000 -0.470803533187616 -1.16515212740061
-0.160492595412652 -4.593010320382229E-002 1.64616749583162
-0.571773424742133 -1.62946091340121 -0.360182671614556
8.599986120180859E-002 0.327777733550429 0.176919936883296
7.73009898247567 0.207578414202546 -4.50828952128634
0.825265553933690 -1.84936310399918 -0.292769038337963
-0.474090519716115 1.46649668060947 -0.281877150942332
0.647516746548985 2.28505338864092 4.238737769903937E-002
0.963457863102840 10.7488224348374 -6.32579588004457
4.674129625503630E-002 0.151206235578100 6.073939813341041E-002
-2.30896090453599 -0.796550740447760 3.23210343717134
-0.634140575377657 -0.760703173994352 0.795413101159810
0.529674185261590 -0.471174530526040 0.238108079649765
-0.236485874230443 1.03468450419664 1.06588010818494
-1.45530229826654 -5.867690743493716E-003 0.759732618145436
-1.69311277572652 -5.42717037345442 1.86706367687044
-0.972477952513925 -8.301928968777526E-002 0.788820626514099
2.46954232126655 22.3142942673404 -18.9535084585643
2.13465530781358 -1.42226469769349 0.373808080585938
0.273083933560909 -0.992174319245572 0.266684524923205
-0.522918336629017 1.70766887855851 -0.630826531207696
-19.3792631682390 6.06413747630255 -15.8177731025181
-3.66260024373425 -6.51021972241571 -4.31251518971294
7.36986745351620 -2.35491096735103 5.49607012444070
0.164493548206445 -0.865787876228150 1.17533446308421
-0.435153930262913 3.08482821109815 -0.795251638729120
-0.774663053864954 -2.30819798079684 -6.001687099350897E-002
-0.518311499741519 -2.49327963194991 -2.43491037477366
-3.013602551447762E-002 -9.922421029407383E-002 -1.136813561652475E-002
1.04658043429626 -0.348829349152533 0.586704315491283
52.7267564808259 280.365298241378 22.3766731537588
-1.34679251666591 2.21914965784840 -0.966733011533157
-5.42423453450390 -24.9294438474273 -9.44959412712446
0.646059373835700 -0.277900829551544 -1.81958529702095
-0.621103666073883 -3.85670937680373 -1.62934013516261
-1.51505774191182 0.997411663911839 -1.03293930899580
-6.567395251287625E-002 -1.25627062552584 -4.220600647329655E-002
-1.53637483835870 -1.883779681527247E-002 -0.512553917219077
6.83586948029970 -0.222690831900346 3.50033034694263
-0.625385976035481 1.19271212263988 -0.472744344535615
32.8123982322772 -35.4903921780741 -154.313327764450
1.90493493402267 -1.54353461070067 1.99980245326990
29.4406129776131 -27.3699606528090 -28.2556800712520
0.478571805203675 -5.798060956132257E-002 -0.453232350765317
-0.175088211795233 0.200836942800642 0.141739787901726
2.50163805880823 0.207793853459897 -0.861899014530038
1.99943978371230 2.84780677162406 0.910036623296839
-0.302058514718479 -0.435598500474465 -6.335694476468247E-002
0.103656955894020 -1.984355796690391E-002 -0.165027343293129
0.166651742682626 -20.9272570817846 18.7970439871332
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-262.490892982910 -1194.49363933925 -362.075573063485
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
145.866016801075 -292.078670819638 -54.0229843765282
**************************************************
Configuration num. 430
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
2.20438128043516
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
11.0065716829695 -4.11737399165199 1.41127190744501
-5.730055995353687E-012 22.1058297009525 5.59634875942913
-9.122016677362713E-014 2.138960837535318E-013 16.0322731593712
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.06205887842866 3.79699839045768 17.0534345724353
3.90644241945331 1.24356450686986 7.69147933806833
2.41676602908691 9.21983013648501 3.16189536634293
9.25817644642217 15.8883031644659 14.3421686612060
1.82881174742560 15.8624115350406 6.40322054356175
3.61867911079359 -7.094346269816748E-002 14.0074699715184
2.37614553884362 7.33830293661733 12.4213442678446
3.75342338452136 7.32382157619199 14.9108807468664
1.28867624926398 15.1236498179243 20.1130368363925
4.40305416037032 11.7558810422910 10.1330381766588
1.97826666729847 -0.377742730989449 2.56187030405767
3.92441228652146 18.3814773211988 9.87559961064910
1.34972537340311 13.6664835397286 11.4983997954533
4.32856841549034 15.3979299531969 18.5933708256114
1.33834333423401 20.3644342334659 15.2011746998115
3.74710519026314 19.3047403875652 17.3406177370009
5.35025776199939 -1.52275788508551 16.3758010417235
9.08376706620241 0.647898443426259 8.34250508787927
7.41699918164213 6.32266638538940 4.18974070889493
10.3365067437040 5.76770669550345 6.96483373693369
6.19055304792594 2.22838241803489 8.27161081337898
9.25395750950467 0.303145903283183 16.5052519677812
6.75264154169622 6.51137399722119 13.3550515871827
8.95475013955297 6.25706455753992 15.6648232131961
6.09842164465981 12.5517940967287 20.1978706457474
7.93155068102899 8.88303126346218 11.0654262726155
6.32170124048811 17.6858328556448 7.54680962379142
8.53291114357159 15.9252427065878 10.0749572631579
7.09439213727455 11.5050082932864 12.9408194551769
9.67349281256207 11.4253929856607 19.8086596386045
6.87732131862483 18.4389190730782 16.5773235679940
9.90614145960345 15.7556069992143 18.8894839001927
1.21328579931950 5.899976842394236E-002 1.31566794128790
3.81202460033897 2.67975215232504 6.56325823707315
1.38243326450524 5.31932899401748 3.20306504365859
4.32762658277145 11.3446982178000 8.70300550385413
5.48819749851622 5.36904019370594 4.84911388903546
2.55043942403787 8.32203606076668 5.70744221466724
2.54927668029010 0.881556557739065 8.64244979695781
9.63318679645857 -0.874648419429753 8.77168411117907
0.697184997884170 20.6503750543555 13.8379206260364
3.17103628819926 6.00773957854413 15.4249466400669
1.04075415095300 7.47963299989391 11.5999828879895
4.14067983227723 9.11181450184909 15.5174946881506
4.91090545680825 7.03478167897142 13.6479417174661
2.54319042638803 7.98103789739694 13.8456778504524
2.68167047462314 0.909884399553641 14.8750287982909
6.777628853144017E-002 2.04102228729084 15.0845996587113
1.48334829446101 13.6913492888972 4.75649650144206
3.40944989136937 16.9353244023084 10.3237149258294
0.911516558387993 16.6672895570221 5.45231983423722
4.31082239019075 19.2582425985291 11.0313765551683
5.08265879104289 18.2209547941178 8.63558941076543
1.96765466489036 19.0501599320646 7.52523935393294
2.88129109053074 13.2533930261890 10.1163070827971
10.9512917944867 9.64131021936678 12.2176352290642
3.49095304959693 7.37514271289647 11.3167281272432
4.20512236523628 17.1304271510740 17.3920359831062
1.13413176636774 15.3237223857999 11.8474385572867
3.59862774418753 20.6978710142186 18.4411240891771
4.99532734653309 19.3684553209453 16.3778897868186
2.56028420038980 19.7657596101990 16.0051086332405
2.68822366485832 15.9805436177143 19.5712046031212
10.7574564393446 11.9284132545312 21.0211450375223
6.60897159157902 18.8516022759695 6.43650303579539
9.53305245815303 1.83117936727837 5.33680741401560
8.12484632794647 6.10842974482883 18.3936277881850
8.74253029749293 7.63387209483832 9.42565903160202
10.5344794996440 5.41442121109104 5.48216563279090
7.55208348119898 7.53083697859893 5.22561971034045
7.67657614635783 3.48266267379027 7.92674103123052
5.20127297192886 1.16440652336300 8.69706028376260
7.58510392398673 -0.965197923277760 10.2013162254625
7.118795139991992E-002 5.79931877566225 13.9257423236436
6.40354755195567 5.86827524018768 11.6539482385532
9.61480516870074 10.1260781544113 19.0313875412506
1.68696016339677 11.4116428777168 12.1143176500546
7.73414492353853 6.56844568535577 14.7336995826308
8.75368869369804 -0.642589426783866 15.5330739477780
4.75262659855950 -0.177343498451046 15.1572765764819
5.61442142489907 11.1100180846003 4.15299654681861
8.80064444607537 14.4049172821371 10.0850240393823
6.60865976707967 16.5784790578690 6.63408493495479
8.92923049960639 17.4188135933407 11.5144874499471
9.65508448774493 17.1437314882660 7.16398611249001
7.22426704678391 16.8486933455819 8.91988149155639
9.21440659628014 11.5414095750498 11.0704831319538
5.75817728457345 12.1188235635615 11.1071161000851
6.64752149237510 10.3523784114336 12.2929354819903
9.71368739248256 14.2939420796448 19.1012329488376
8.53156518141131 14.6560439324572 13.4962720652563
9.76461890661547 17.0386496510433 19.8813228728856
10.7907209535017 15.9745475084233 17.3838140899465
8.24745698125716 17.3953894736153 16.3666310542018
7.93214175534466 12.6204345655230 20.0622497391898
5.23206968877802 14.0210785187481 19.4719323282289
7.15530697332579 2.08447739145895 9.89192383788396
8.60081793400295 1.38859427192691 2.32163334702795
4.42066381253262 0.886852861391566 1.46632424758833
6.95301305488200 13.0105078493405 17.6825811727637
9.68121006194498 -3.24267610374887 2.38775948422689
3.68555107913332 5.04201036217378 2.93816467951812
3.92373277147477 9.93315033765566 9.33302707216164
6.30014030176138 13.6834403053481 10.7762919952806
6.18093671298482 17.5593424033802 11.9920000432629
0.700579851643061 3.49173101471725 1.21968559790537
==================================================
Total energy (eV)
--------------------------------------------------
663.631227465510
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
3.70395721354573 0.979667659014395 -0.153684872359200
-5.00705137525225 -0.205167120690439 -5.46883374010188
-0.299259782472596 -0.810277423822535 1.96252428768616
-2.20820453001859 -1.54930081711932 -1.26607513510930
2.59863291868426 -2.85428506087891 2.86524380963107
-5.86371070605342 -3.52188233354952 -2.92323420765844
0.639741230553168 -2.27605826683089 1.74561904869104
0.872166316705357 7.59362332885228 1.79393740149125
-1.51846466864713 0.179561986047319 1.06948775609060
-2.96707358814567 3.02202059043957 6.92903918801575
3.23897320105442 -2.42447383142480 4.64293784850531
0.775037244805455 -2.78645021872948 -1.37252265647987
5.65567158422730 0.266104420639815 3.70088339769694
-0.801087824124690 -0.382516656413964 0.563567813958424
-1.25438198924798 1.41434418664760 4.36650986485468
-2.95232449577849 0.594865368245916 4.91822906018098
-0.135766544320154 1.57457892786171 -9.568666963999301E-002
0.942196197564205 -2.82097164869733 1.45424724295428
0.835065113857255 1.17996932837614 -1.70185764195362
-0.427371650090411 1.72796133892555 2.89657874968243
9.48408097775741 7.02927194570330 0.859102789785897
2.41517827891399 6.83894028466662 5.32630258373957
-5.05582771316116 -0.220584228277179 -5.28440366949651
4.35587770079586 -1.47655674131666 4.13205053326055
0.567051410796188 3.33286188783328 -2.31828722824788
0.509425772280831 -0.944044403369190 4.273444470431966E-002
-0.812750041394078 0.625650689377928 6.58922460859636
0.175275011269231 1.97706562421989 2.33890007938060
2.45711237392519 11.3398691825138 5.12337229695564
-2.98106085142858 0.463507613555663 -0.602779083203625
1.72315485696189 -0.778459703896048 -0.409048629562535
0.713657555238713 5.94205234971653 3.51502566539655
-2.87047284692630 1.36800744221528 -4.68473589290454
0.421416295856285 -1.34227200316984 3.23088321891240
0.453518221568162 0.237914913270467 -0.479702915684935
-0.360000921503056 -4.59485029056678 -7.35935891225116
0.910422626295112 0.543754319030696 -0.889781859861849
-9.462169311735462E-002 0.598270415462515 -1.90805644910048
0.642744310886665 0.602580225787499 -6.420911058652787E-002
-0.582714525252822 3.23796923755090 -1.60275189463635
-1.20710168821304 1.40831593033301 -5.64657406126495
-4.637658982597243E-002 -5.07060973208987 1.34747960072790
-4.06172304871178 -0.162630607312072 -2.02024501673942
0.339321135424184 -2.17765107507878 -0.163311677356364
3.25186856581440 -1.25795856376134 0.845276143551873
-1.77670328369267 4.35510238523318 0.719995754948578
0.556488971637555 1.97921701425341 -2.09484361782600
-0.266738406888276 0.290355837099791 0.163490815399844
0.836585042881098 -2.99553794623691 -1.53555544545441
-0.305518571123054 -2.25855170923185 -2.14720624288502
-2.06836340792978 5.37252822794900 -1.71013814946306
0.688730269006209 6.20257902128783 4.07404084612082
-0.159025560575948 0.621953721704532 -2.01720365285900
0.283069409561742 0.798687743974448 0.137687378253299
1.44861504380062 -0.157134331039648 0.775781329742722
-4.40728646970083 0.142963753248602 -2.61414176850871
2.97715685462514 -0.341948631329757 -2.93924848809853
-0.741183872810866 0.947253638444393 1.76007117084223
-0.421561891185029 -1.97373233985742 -0.345052870370167
0.525755906216669 -0.330662284736995 8.090841056892113E-002
5.30756079959209 0.547681523820591 -3.22500068173683
1.27461377946547 -2.39038996929008 0.301232007124136
0.675478802438566 1.66652646087609 -0.669344436244156
1.17120118145654 2.11126714402097 7.657090497323692E-002
-0.875349525720611 4.75457658314836 -2.19397096460110
0.138272152144521 0.471731465732567 7.370731354353345E-004
-1.56981826265388 -1.56835310986337 2.01079702311315
-1.27170710726691 1.04470703927029 1.48100312283051
0.846322294349626 -1.56758195395394 -2.97335301304331
-0.345484037489595 -0.470158361118612 -0.423516939399760
-1.50494528129661 0.588050661093197 -0.380774682503385
-2.88271178555388 -6.89894498729879 3.20962395519022
-0.568806570556558 0.244974858375580 0.425944052999968
-0.483455548246838 0.186980414112045 0.641684010000674
1.79108663365502 -0.838519884362780 1.33417290656461
0.593070821942113 -1.69354667128204 -0.581217088549644
-0.290457436494930 1.40516609595220 -0.593914918959473
-3.26380673754314 2.12622697391225 -0.983317668981252
-2.32158125159468 -6.15933412653037 -4.39547360055722
5.60123478347467 -1.50796025498900 4.47282584667504
8.896119964506967E-002 -2.81086308443971 -0.221922974487961
-0.641985556830391 -0.286503096321777 -1.12640285474604
3.265456868797891E-002 -6.62409047789895 -3.83644252147545
-0.887221271276496 -1.35075541540689 -2.35484942081262
-0.347698954997112 -0.132951397429725 -4.238619337638793E-002
1.46440321969034 -0.450756600903902 1.28287432272133
-0.626572387638713 -0.262155681852643 0.104358864164540
1.28089750839633 4.48542310385227 -1.40137825104766
-0.754061086524941 -12.6395148416921 -5.30111165970200
0.440475310856891 -5.31853018458389 -1.49940115964641
1.86392490651807 1.46564325224529 1.46480982512737
-0.641757056467555 -0.336078794517165 -1.61705484620196
0.408174666004454 -0.807609894062315 0.477157507539001
-1.89776179298353 0.802853281681853 -0.670498429134552
0.585702541650727 0.353552376910818 0.770354712878557
0.569092873963472 0.427821256482444 0.391572062293633
-0.955036022682282 -0.114533013992509 -1.29211849624849
0.574364508858751 -0.878905898173537 -1.46209212320563
-0.102855679360332 -1.09803018480745 -6.808994824794257E-002
-0.230926451169029 -0.217801379911316 0.426388551586425
7.037221603749598E-002 -2.674481949998146E-002 0.319022496310666
-0.611935862139469 -0.778765332295181 -0.397361591455317
1.15897770170663 2.00187556486255 -0.721274644566753
-1.56712983716066 -2.51250441685186 0.938335077287195
-9.423282038064233E-002 0.160468445595812 -0.393261203210789
-3.12153860467972 -0.513281045276450 0.576491894496333
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-292.410007077555 -1276.46197682391 -409.604932228660
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
130.570551611360 -293.615772882794 -48.3209692349783
**************************************************
Configuration num. 431
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
2.21658684557785
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
11.1343388485078 -4.12624647430128 1.32594240186683
-5.780794717278112E-012 22.2998867546512 5.64825634098044
-9.030267741351041E-014 2.126368567183110E-013 16.0875590171805
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.07328669824420 3.89810446557544 17.1186544936503
3.91287129395334 1.25174614840246 7.72674218454520
2.48324591769372 9.41919497877352 3.09193587632123
9.36408596200827 16.0634310235947 14.3717329395818
1.87822224822661 16.0133100599910 6.43454196356573
3.66426777888601 -0.174063976541057 14.0132240630876
2.42270471868123 7.33054968511138 12.5156024215762
3.81820899939983 7.41025321045197 14.9604468427582
1.31705534860838 15.2564454091098 4.16304695531302
4.44405427087686 11.8962400255905 10.1530080175342
1.96610919442319 -0.406688138824377 2.55167744759630
3.91974270236038 18.5719524707976 9.89868760125853
1.34550433164930 13.7938799742783 11.5477854100856
4.37560409864374 15.5747834245275 18.6559059914142
1.36767515627550 20.5148080221024 15.3119413458720
3.76919116773607 19.5258091183106 17.4916366947120
5.48785714461126 -1.55752202851371 16.4138851129199
9.09232127645981 0.681355350716421 8.34881381380119
7.57645448433067 6.40735183878330 4.11774763662672
10.5070372195342 5.85674470240902 6.93216472988344
6.25026530889504 2.21611359699147 8.15374627064293
9.30241580212943 0.358166546634946 16.5981934480098
6.78212444395061 6.54662049441351 13.4025243532133
9.13869140681613 6.30521379965872 15.7380651437153
6.02545555330910 12.7743642518916 20.4991064134027
7.44236011612477 8.43967280371770 11.1200468967707
6.42423191518056 17.8012755275189 7.59241635641102
8.66299657313885 16.1625501979959 10.0643402197617
7.14642433452646 11.6148975222866 12.9758298402607
9.76737816630503 11.5741948897481 19.8437652306183
6.90110885974723 18.5928097598042 16.6374363462139
10.0495213922800 15.9175528655138 18.9537981891105
1.18858959815564 6.625069182825159E-002 1.25819682378324
3.86471648168238 2.72475792933859 6.60965856928841
1.45477914963350 5.37863512045448 3.25389660388446
4.38243792388364 11.4310854140934 8.63059687160037
5.56899483691362 5.37885252252756 4.87138871635209
2.52716468973334 8.45321136484612 5.84806843049755
2.62197966403683 0.940985850025583 8.65746035475362
9.85954813047705 -0.950467489241120 8.76747043444238
0.724511107607912 20.8692972201148 13.8871105971842
3.16579507348198 6.08947021166691 15.4372900067698
1.02562122694530 7.59525888701591 11.6795843778829
4.24230181519413 9.09933250380064 15.5511234900523
4.95412981665661 7.11578449823920 13.6309709701574
2.50081500849812 8.14411299280723 13.8573965914618
2.66789265018119 0.917699471257121 14.7826393268326
0.121355755663285 2.08603403240251 15.1120212735826
1.48673695992368 13.7868324573737 4.74163001341588
3.41629130655608 17.1121281544075 10.3369566302786
0.922747750353100 16.8701106925823 5.40805668651918
4.44301239791531 19.4166981942718 11.0778720949249
5.09613600336536 18.3407413923519 8.69227374181993
2.00301324833125 19.2239137042674 7.58816044732978
2.94944457594282 13.4064672835357 10.1060215894342
10.9883465054906 9.76109280529172 12.3130227822496
3.53724736620936 7.46298306184524 11.4032270290039
4.28453232174012 17.3525349840237 17.4180765464751
1.16011096184727 15.4747749526601 11.9288618249935
3.63313298831078 20.8542846655602 18.5040977335048
5.06403351053817 19.6118183751737 16.3798810333420
2.60767763423802 19.9558350016119 16.1002116334574
2.69143909339388 16.1570419527974 19.6864483634291
10.8569280877519 12.0727600721882 21.0295715528265
6.67754441225259 19.0644868408155 6.32654479073616
9.70147796737105 1.91396537892376 5.36014103274745
8.27853773126946 6.13646815641333 18.3904910889893
8.58022749011364 7.57247736087936 9.41100157236238
10.4535187810354 5.51239347407922 5.44596191200405
7.56324330083180 7.58926592182287 5.31111573184442
7.80477292946710 3.59176572492485 7.89257246353823
5.21376262447066 1.09833153698863 8.72985887160103
7.64328706732710 -0.966617546666405 10.2517192208751
0.206620565943413 6.02129489237787 13.8800111711036
6.47032314686104 5.91750462904410 11.6289809999452
9.73577950628387 10.2917627084836 19.0604991190230
1.72781786737705 11.4556213235789 12.1901014829828
7.65400910619790 6.69031391702180 14.7173377284048
8.88560601277884 -0.648376007438518 15.3728908670692
4.79085952654127 -0.308359708910976 15.2327809690798
5.78494663384358 11.2775599880002 4.11913123968414
8.91150894163138 14.6874133761518 10.0216427771646
6.68189430839819 16.7346240044213 6.64541179303675
9.10466538234405 17.4523001571710 11.4878851400522
9.67003303671791 17.3536412205976 7.10634020037954
7.23620248433381 16.9743620696447 8.86263292555081
9.58230015170596 12.5809906374810 11.0850154613592
5.83403396321175 12.1959231458626 11.1005207808814
6.71889548402219 10.4253098086019 12.1856674113405
9.87597596199599 14.4597554135020 19.0838745000416
8.61400748266012 14.7896025151781 13.4843062296292
9.74400973532515 17.1818820708581 19.9276108756308
10.8520415537381 16.1938710678140 17.3512858544726
8.35531661210903 17.5843820826384 16.3160203332234
8.12800479668476 12.7915845703976 20.1135722318135
5.33379503704068 14.1805231030157 19.5818142762155
3.49666711936538 14.5286265803050 9.51656941317671
6.40871959603404 0.890642264754024 16.8773512641589
6.32823734436757 -1.34540828434611 1.85728491350213
6.96274059848373 14.3283479257665 15.8358504342100
8.90384988455705 17.1044699019118 21.9073019001860
4.29285584832338 2.16741398035552 5.35411390974630
4.49332074217854 10.7600853000188 9.73861725113516
4.92771139410416 12.9820498042449 9.64334405880286
6.48516783552933 17.8243206952444 11.1955357995560
1.95730097495852 2.50243209770784 2.64086807837642
==================================================
Total energy (eV)
--------------------------------------------------
700.749448208811
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.682649840302372 -1.00086134969792 1.71292975721730
-3.31058713379633 -0.676153416850897 -3.91919253826073
-0.106734474109847 -0.555083827822719 1.11413875156182
-2.56599205955774 -2.26537041138091 -1.53372572128608
0.146256300267479 -0.534933096604846 0.338402176383981
-5.52024879369820 -1.61661083848903 -1.41108812562165
-1.47357952257356 -2.72178874736621 0.886653577735957
3.216343969029234E-002 8.12305910594695 1.67021759773239
-1.80078063665874 0.615156918677924 0.766772806180467
-3.04670965369340 6.24554374955155 6.38910720899048
1.30947573583603 -1.73575829009626 2.21420977840789
0.876876015574529 -1.72761774960055 -0.111127833678022
5.13409899586502 1.27777207716489 2.45263498601286
-0.656528527549309 -0.967410537436340 0.807246986388479
-3.94765815114294 1.71783954885233 0.909456750563656
0.439656381933223 -0.278423262564475 2.72108249329591
1.818459863386746E-002 -2.946937910550501E-002 1.03515005716479
1.54383002182173 -4.11047194178770 1.45288134229423
1.17331717664470 2.37076171285302 -0.446484095708717
1.109021223638611E-002 1.90293806024284 3.70814657973781
3.53801084098843 3.94093392479612 -1.41976581321646
-0.821393120354820 -1.26771657891959 -2.00998760710858
-5.96449929850513 -1.01392459296505 -6.98920150822449
-0.587559620059243 -0.195233734568548 0.713536536766126
0.342702114987455 1.31092888647217 -2.94512110738340
0.153139351172108 -0.247709953324321 0.309598314388431
-2.26633008800976 5.62059679553464 4.71043719074451
-0.103202226442338 3.81710195283729 3.82254641962122
-0.480177389878176 4.23437069576790 0.848522075165871
-2.53647020012125 1.43768326593944 -1.353431897748392E-003
1.05117477194601 -0.756104745659861 -0.534215622823985
-0.502201966288152 6.01226320078053 3.42547012056313
-1.34313557626476 0.386831835006708 -2.04813011712208
1.26227931834179 -0.931912182466795 -1.90466457356705
0.403673793004610 -0.276273417308473 -0.851135065426463
-0.310372668901231 1.76573998258251 -5.88010563686310
0.476650049739027 0.156786541389449 -0.417135486267454
-4.343182987439612E-002 0.456479788495881 -1.13796554903417
-0.469456146498277 1.00260289561841 -1.447395168567234E-002
-1.36825095510260 4.13047089761133 -1.56739377283153
3.740312725925870E-002 0.940502260392005 -2.09411774554707
0.523442008445089 -4.41355340763358 0.588945300294220
-1.64996473177989 -7.018787382256060E-003 -1.01385232705362
-7.048901491491766E-002 -2.86381745444815 -0.373798637582985
2.99035424665851 -1.30305492354358 0.918032545882529
-0.329129213108051 3.44525817133563 1.32435784961341
1.98505821693144 0.502231896358107 -2.30438744566617
-0.187588701737964 0.182362390725098 0.283898016498252
0.817680192895811 -2.82930724622873 -1.44621746510092
-0.531734946492656 -2.67989301152400 -2.40086970121846
0.449944153727712 2.49988130158519 0.965332419518445
0.956340445539939 5.00042767645884 3.16744513006931
0.600129763762210 0.512244222910562 -3.10385911105295
0.153534319899861 0.762213726362898 2.911315358910614E-002
0.441967180551983 0.782753703950417 -1.59298808312086
-3.47665413829028 3.466377648795264E-002 -1.86252685352363
2.53330206914942 -4.161810409424740E-002 -2.90166424315877
-1.23279758648208 1.18540245241744 1.95067919818902
-0.668093160261010 -2.29943599385592 -8.714704532550707E-002
0.815070151626432 -0.383016655952375 -7.618690699723617E-002
2.93533892044487 0.700080731958606 -0.839322994868990
1.56679174252551 -2.63851672683254 0.503163842628118
0.978615127539982 1.59897756951492 -0.754876100833949
1.23528131260655 2.13963337153919 0.313329375191269
-0.873002758619802 1.68373061800784 0.905685870908697
0.168686604209867 0.417978506799972 0.126237402235075
-1.28163079907662 -1.66337917493352 1.45883115033041
-1.19360844083310 8.978031870745808E-002 1.41083541685075
0.157259162860584 -1.84515137172819 -3.74627662430104
-0.218656074947762 -1.17663459433413 -1.66269632479643
-0.656614455163122 -0.709367880143409 0.706219302919379
1.42191861222297 -3.14566345314927 2.69982764858706
-0.284544524942116 0.396896582760405 0.206998613198443
-0.178891911730448 -0.116917780744480 0.201609600853892
1.63339910298862 -0.245158608162846 0.994504558232842
2.174765003094119E-002 -2.19751675543643 -0.999971493652741
-0.200745757694023 1.03059136104291 -0.762269211376725
2.75937678114677 1.77111410001433 4.45205231644078
0.696315800588642 1.25456392127628 1.87336313170458
3.76558546497905 0.551296594439493 2.41971300500904
0.326114597582992 -0.738821990248045 0.413942406565056
-0.389697018335138 -3.12329679903454 -2.21983381974578
0.313922104496403 -7.25627196414571 -5.14112340787535
-1.03767109668100 3.044130164219103E-002 -2.41007886964970
-1.89588511257703 0.181470560184466 -2.70961059416098
2.41981112699814 -1.57166808088000 2.66089435742048
-0.131864563935471 6.855134734683435E-002 -0.115915390612164
0.179193091862727 1.09044520968700 0.713098992031019
1.38546585165741 -5.75044408095881 -1.32340677642485
0.664410819736806 -6.38230340850287 -1.78171208271349
2.23250592668392 2.03930174546003 1.65506954990756
0.211163314131038 0.157301126518134 -1.53106394252472
1.09767957267879 -0.545125591228697 0.814918532363644
-1.96608762152505 0.831004542003386 -0.496468389323682
0.917760793418962 -0.723062784896816 0.388389275076792
-8.988979421523431E-002 1.01222063146301 0.792977377611898
-1.65011168742499 -1.39535972194895 3.31072105053704
0.135437963434494 -0.874299409686352 0.178010188228287
4.024577180243129E-002 0.224591139261962 -1.22000952476027
4.909672432780974E-002 0.398776834893409 9.204421201969576E-002
2.05173567299483 -0.231937283848089 2.35028948776253
-1.49764738198524 0.132977227613448 3.95101490901067
0.354377132484844 -13.2767577580283 -0.303087895126524
2.70264168777277 6.81291761888453 -2.20917412451719
-9.067045306769266E-002 0.242768769711087 -0.504058355566171
0.218376237658220 1.55844251042768 -1.63821668565691
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-309.035272897331 -1260.83650608235 -420.906041307782
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
124.373166983031 -291.504192911836 -51.0737226359168
**************************************************
Configuration num. 432
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
2.25240487995840
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
11.2044178033773 -4.12321748165538 1.27265093840299
-5.809245597974707E-012 22.3906104136495 5.66731348883089
-8.611177305658759E-014 2.164037912604902E-013 16.1173809389547
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.07312057409127 3.93068440691132 17.1460236823711
3.91150391092274 1.25320189563072 7.72926341224168
2.51797209123972 9.52007143317227 3.06077164522302
9.41763777828793 16.1456609064753 14.3645304339727
1.90079315744394 16.0931955532764 6.43301694266933
3.68533659397282 -0.220057509122393 14.0228825573615
2.44391096447279 7.32006959073458 12.5559681271946
3.84894840135228 7.46270606566818 14.9786121639247
1.32767024353946 15.3221309305359 4.19606578561636
4.45567622593067 11.9812180176137 10.1596859698273
1.95806766254392 -0.418034103357898 2.54451596817043
3.92298649268661 18.6569234475937 9.90418576570888
1.35318610858325 13.8522662547687 11.5869353903584
4.39545399253801 15.6570537573640 18.6889658945768
1.37251828001475 20.5878145053305 15.3590871824451
3.78130800064833 19.6251281848008 17.5540542413979
5.56630584317351 -1.56240366958938 16.4426417757124
9.11231861592339 0.699542256111516 8.33846064968269
7.65903603049781 6.45321335001915 4.06999371260893
10.6013602869287 5.90940886063229 6.90853557353561
6.28632663325750 2.22598988142146 8.09624824565756
9.33487762509791 0.394959701059163 16.6346098404440
6.79204731999218 6.56227323077388 13.3992073377263
9.23663680242318 6.33563346542432 15.7570704052014
6.00122502093154 12.8824038133646 20.6124498680669
7.25013866265637 8.26223635383288 11.1247609288808
6.46927846693670 17.8692649963194 7.61478029526018
8.73309775427794 16.2916534486789 10.0516755550345
7.17073350562011 11.6840971961235 12.9814538654314
9.81849198204856 11.6466985256365 19.8530879852572
6.91518134688834 18.6757968348565 16.6596997372429
10.1210937408155 16.0182710804040 18.9810281473352
1.16835079959400 7.487200581445143E-002 1.24164541375420
3.89031240574931 2.73868463407262 6.61858673210245
1.49545587218844 5.41051969675739 3.27574904815495
4.40648874476594 11.4575247821975 8.59405487964723
5.60385095702297 5.38158816312171 4.87489246229764
2.52763797851767 8.51365729653544 5.89086369411372
2.65146530878612 0.973516483321428 8.67202427326761
9.96833150706073 -0.969716965769585 8.74611671337531
0.734161163157141 20.9755447267779 13.9071701723664
3.16452367740444 6.11636690623332 15.4580548845269
1.01675195701895 7.66012252909510 11.7142070425815
4.29593179552593 9.08560230579437 15.5578057010489
4.99032645418538 7.15282843309672 13.6140159988658
2.48536606886138 8.23761134454730 13.8727504805116
2.65727999286561 0.913092473959411 14.7394673785128
0.155472393014837 2.10942413248373 15.1237227332076
1.49734872651633 13.8302535085259 4.72943323368340
3.42429475141245 17.1988740893318 10.3287230427244
0.937000986500119 16.9595408371826 5.39252517401424
4.51382028514788 19.5066247468740 11.0868394148023
5.10742668879408 18.4056989088694 8.69853583411420
2.03607293625920 19.3078368565486 7.60511812172759
2.99506384877282 13.4767251818216 10.0876142967296
11.0048600660001 9.82494299878670 12.3329988161614
3.56390744051037 7.50230813016653 11.4377787590824
4.31862782770568 17.4559140667896 17.4348216455880
1.17010536318340 15.5384166034727 11.9586551390560
3.65035638139334 20.9303832496044 18.5354628648784
5.10805565977854 19.7305491435899 16.3719035865577
2.64038296840325 20.0364275332385 16.1316722358751
2.70119123274363 16.2465941936027 19.7413952161659
10.9128995659534 12.1566802178361 21.0235208892135
6.71067160563731 19.1652757327214 6.26699282432547
9.79633482001136 1.96704897193205 5.35502322547058
8.34539332593298 6.15489178287654 18.4028354627900
8.52467413340629 7.55401760151214 9.40092204290980
10.4333842406401 5.56418369215464 5.41127753551170
7.57658298671147 7.62186304070486 5.33243804553431
7.86345972109333 3.62280601493417 7.86352765293517
5.22321130519664 1.06569014024887 8.75128204882666
7.67545337369599 -0.958179822681755 10.2671934308202
0.264764255048326 6.11077844389749 13.8619446010640
6.51302931277701 5.95158771558974 11.6188200969348
9.80434063143422 10.3663622093620 19.0582585914849
1.73950292861601 11.4785116278111 12.2304887328839
7.64938285794805 6.75436270806147 14.7063433924863
8.94412935862230 -0.648084661219824 15.2864895396759
4.82840106684878 -0.373380007095581 15.2550673039684
5.86481474432105 11.3541549107082 4.08832676873270
8.95385786343663 14.8056127688222 9.97189534700598
6.71665674411471 16.7740384802442 6.62060980215971
9.19731041739559 17.4758154920632 11.4595344507016
9.67437530734514 17.4730140125132 7.04632453657157
7.26236085287525 17.0423094388272 8.83668839935407
9.75421837584432 13.0380307943521 11.0830240908764
5.88749112565946 12.2533274506548 11.0842503927969
6.74923785259314 10.4484343622249 12.1143012672598
9.95616465990602 14.5130078419319 19.0560980469370
8.67707472673541 14.8752525529220 13.4740963827679
9.74723051131788 17.2539267162956 19.9297641149369
10.8953614901745 16.2951263271171 17.3210052450355
8.40915876139739 17.6895627056639 16.2748538566988
8.22997701770050 12.8699536512433 20.1293345137377
5.37981959730199 14.2638646756980 19.6325926204036
8.276032463982441E-002 20.4877301809599 18.7570224714824
5.51127691076380 0.669114137581680 16.2871129618335
7.45219188694539 -2.43304693445906 1.86723416724217
6.97336620042997 14.8800348935279 14.9605404747081
8.61879653069058 16.2029367461656 21.1919946293105
4.62528664336569 0.993500144755041 6.67016069184418
4.81010340393886 10.9252952955183 9.79213016358333
4.27300077417047 12.5874491703222 9.19860923802802
6.49235161787621 17.9817889674366 10.7890427437042
2.53333053272288 2.38893126071505 2.96580796478542
==================================================
Total energy (eV)
--------------------------------------------------
723.007088109884
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-7.374811109411672E-002 -0.535272559524706 1.34593601016913
-4.62891471049350 1.34968140749704 1.66219323499401
1.615478019350966E-003 -0.420366964918009 0.903462444086359
-2.48048625303317 -1.68878093015408 -1.37184640046896
-8.277859461028017E-002 -0.151481928745447 0.150144195718292
-7.06221421808104 -0.498460850376449 -2.15056864471161
-2.13451748625694 -1.96297892272813 1.25655221043593
-0.125940080553872 7.00995100901872 1.83321587818271
-1.71365018484176 0.579935893623161 0.431494888899433
-2.86416470117220 3.95592435120330 17.8381583121475
0.897532293998646 -1.33071974540465 1.66806665822293
1.09308239267213 -0.765488951324320 0.801576725475894
2.84618098594182 1.46409768756797 2.03775179995709
-0.655835330802082 -1.05782943905923 0.938527955438793
-3.96817818406439 1.81755498014824 0.441354591677355
1.18017977293320 -0.985422982044345 1.46122265430927
0.321312781099384 -1.124950963955978E-002 1.36654796412046
1.68457039796234 -4.01868137875591 1.30203699124264
1.32820728073143 2.73636453482265 -0.375998849091204
0.175938217909854 1.57850920438273 2.71850959343459
2.04126525314381 2.36352227438498 -0.653937727107019
-0.490186329604521 -2.62387492363545 -3.54679756869815
-5.81925592319764 -1.18406281106412 -6.81283112878075
-1.18212955608244 -5.035549363866364E-002 0.328819730121327
0.177115035970094 -0.421317136546016 -3.28733076773885
0.153492652749272 -0.336431890361817 0.228342462886340
-2.42508414434546 3.26804417072189 1.96522431100342
0.308987190920005 2.98119435813988 4.32960103962672
-1.11719415461412 7.372940339671509E-002 -1.15181217178346
-2.24396492722794 1.49096884126741 -0.284641391631559
0.806987479708952 -0.754474308788137 -0.547561856821668
1.78096318240907 0.630431657675878 2.96646375755632
-0.998191407291800 0.150620698494470 -1.47694871538871
-0.322254920085285 -0.644229530020998 1.27226468723570
0.370412246077685 -0.204166209019595 -0.877337521039399
-0.594059523300768 7.49762576707029 -1.84099373752468
0.258105175579992 3.453861120934529E-002 -0.301025668475831
-4.365743699241614E-002 0.436025928473164 -0.974421195609329
-1.45957265083693 0.309187215064281 0.510993423758788
-1.60429970651324 3.93892487568303 -1.36502590945446
0.413582345502444 0.579220138812680 -1.08678005819746
0.915302133833852 -3.12905220736329 0.190901032926153
-0.690618662781206 5.097802382314527E-002 -0.581192468932550
-0.453889145885256 -3.10147829485685 -0.369918136333626
2.59113588508890 -1.33726674646436 1.13440988039028
8.445819864059395E-002 2.03737208074441 0.446544259554578
2.90186268265478 -0.151582748844467 -2.19077339588644
-0.108162564555500 0.190168547996493 0.265291731547787
0.675812173048021 -2.37679167043517 -1.45556020807453
-0.767987936906962 -1.97989294900763 -2.17221464591326
0.749138305152284 1.81874822029504 1.38003956782101
1.06584597366417 4.24869440825660 2.22496787065560
0.683810860950591 0.509921884775428 -3.40211741424629
0.116495751354137 0.783846038990616 -3.559251153290426E-002
0.998336741054094 -7.939098947995220E-002 1.57337034004141
-1.77738143883185 -0.162272586038987 -1.06223420672638
2.13413121139696 0.164670560157613 -2.64596181911894
-1.31405145837390 1.05822877779384 2.00082971997583
-0.400323056606058 -2.39424885533699 -0.334633195378579
1.08197067564586 4.602928770173122E-002 0.343789752514573
2.20865469797169 0.657062081231658 -1.866442158561234E-002
1.20292369198709 -2.55749549741767 0.256692174706249
0.942836774852932 1.39638371564272 -0.691208288773143
1.30573637689899 2.07585009906269 0.471978006508475
0.497640050250294 2.22924540304917 1.07968934797460
0.140520759891125 0.284506574815621 0.153674826365110
-1.27433230379737 -1.55461476937999 1.70090728051517
-1.27575324832661 -0.608183415689547 1.21734977721971
-8.838260498128081E-002 -1.56791629225812 -2.78475628513539
-6.563025381134199E-002 -1.34849397514595 -2.04758799254758
-0.782358713664284 -0.508549257026663 0.694605361239651
2.40415833197176 -1.78465393759726 2.36458461552304
-0.120408017266827 0.363475460970511 0.160032329960395
-0.300737522677730 -0.193815668225261 0.266146876252846
1.45519454593190 -8.080060470007659E-002 0.630140402318284
-0.157047076185672 -2.01339743070577 -0.740541936671060
-0.213946851682142 0.783923838788527 -0.698555242968473
3.38326059486570 1.87398256356873 5.01817899986277
0.631367435823337 2.70181492904765 3.42003152557283
3.56427347771640 0.968261203445112 1.79107056285915
0.182226127763824 0.988697805853735 0.896639941614410
-0.568925456218636 -2.49715626922503 -2.53599764973338
-0.540615838357625 -4.88607854079118 -3.10140900376627
-1.05173989972164 0.557505400742988 -2.41240788240492
-0.204463924748825 -0.147079505037838 -0.132301841309824
2.87571970065493 -2.04555848166456 4.07923641480769
-4.433805299951526E-002 -0.352552980763229 -0.257426270064044
-1.21160567361637 2.49435954363253 -0.927487789992539
2.16029512666960 -1.86847090692086 1.47462695413814
-0.349679740260081 -2.50945329843492 -2.41845018423432
1.86234794379573 1.17364040576047 1.47877972223765
-1.73817053207431 1.52335901279067 -1.268059951678752E-002
1.24186183264135 -0.327764587596900 -4.692285357493203E-002
-2.02450503307259 0.933053393307523 -0.476807239394540
1.20265949672248 -1.18135184134424 0.287861276269238
-0.423250552938008 1.22883666343197 0.697945473349532
1.19449616796339 1.561625497228694E-002 -0.274869048834156
-0.134979658105404 -1.27426271856736 6.681647681795853E-002
-1.09943553211185 9.149839256281503E-002 -1.23765218085052
0.318645853371520 0.647097480045358 0.114629558414825
0.250341585782564 0.354357475934081 0.295342564719172
2.94600046459771 -1.51131113893431 -5.64498566413943
4.46547234796079 -13.3218240080413 0.434273298988173
-2.03347281818002 1.46263546866468 -17.6094978294922
-9.392005009730334E-002 0.190606617650462 -0.505265777023737
-0.145251282184422 1.10047159322450 -1.41239409217001
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-313.324108565253 -1251.79968040853 -410.211367521149
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
118.095942546398 -291.402100208972 -51.9543238393532
**************************************************
Configuration num. 433
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
2.27215772445329
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
11.5705171520553 -4.06850652947037 0.952138704059502
-5.910629098809039E-012 22.7966040853175 5.72426352349061
-8.529283932932475E-014 1.936527353585273E-013 16.2645525844765
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.07612511212147 4.11148923920175 17.2967053141999
3.97441390756055 1.36968358286330 7.76074688728803
2.69948153657628 9.95180742302946 19.2004332983632
9.70287772810974 16.4175793556616 14.1473568749271
2.03618536281761 16.4601679874856 6.36754800182292
3.77663194984430 -0.484890005917167 14.1212481556802
2.61616907231783 7.31377363140521 12.6620298482049
3.95496664590851 7.73369911814882 15.0528441358195
1.35349013877589 15.6655024540775 4.33184261006178
4.50392403959536 12.5308314757964 10.3125665732325
1.94184597340490 -0.438656516412173 2.48557698336702
4.05119581305727 19.0288901382485 9.89094646978175
1.40089625356908 14.1062479606763 11.7831822483722
4.46808727208485 16.0712078133320 18.8839268333233
1.39915723658976 20.9354757090908 15.4864374738999
3.88592194283851 20.0016014139345 17.6913204127499
5.91404319289194 -1.56663283810603 16.4654109390523
9.17091462789736 0.730725704766899 8.21628556632935
8.09057633547830 6.75802745967398 3.82197523241410
11.1264489986751 6.17501291299343 6.76922933624080
6.47732737317617 2.33012064976402 7.86090626140372
9.48583131849076 0.517159030387624 16.6170533903871
6.66518160361135 6.74881555383446 13.0846797423587
9.72034012684642 6.50951054471184 15.7297780750570
5.92801873057792 13.2898377352230 4.72530672063532
6.61853121150648 7.66738386566249 11.1011263478693
6.74048991232539 18.2657627649603 7.65065356582506
9.08147838632302 16.9495132360122 9.93488375904803
7.31908078703571 12.0006913238792 12.9608501210401
10.0582565766402 12.0164821822903 19.8381682703486
6.96087260892252 19.1062358981016 16.6298811860372
10.5688921407829 16.4813853595624 19.0137515193069
1.01997166151437 8.353817992892600E-002 1.16604970222719
4.09863110274992 2.73475316800701 6.59021321002564
1.59890838269304 5.61009914315331 3.52353844080199
4.64140091298163 11.7663582799231 8.54219789777932
5.76569422817649 5.46023357292184 4.83316599644559
2.50838648499040 8.75514325092990 5.98522957160413
2.70480097210386 1.04485767433668 8.72862158670366
10.4365320367354 -0.851818568989590 8.57469100345200
0.778256848783576 21.4189548240492 13.9878259375171
3.25366485472023 6.21526731453272 15.5908228767720
0.974237385008584 7.94530873352777 11.8098030932888
4.59934995534754 9.03793794704999 15.5422527388347
5.18186662013533 7.29215898255830 13.4433735495255
2.45435417965809 8.58121249179632 13.8765047952724
2.82237474890454 0.806230230409864 14.4917828469326
0.351876493048463 2.18493108891702 15.2417262873194
1.56789092762428 13.9910345314637 4.66189074346654
3.47116436167396 17.6176345033428 10.1835752415648
0.978512966279957 17.4482704824358 5.29167610984918
4.87457480311979 19.8951054205890 11.0694797859912
5.14706997429161 18.7280215625577 8.49893560136230
2.24539646840825 19.6952162981654 7.67780308756713
3.38889671803901 13.6405843860622 9.96871061934303
11.1304387004107 10.1401629334246 12.2778194138940
3.65865289581624 7.71728419256819 11.5548482383779
4.40368921640199 18.0555542491442 17.5161194158182
1.24159753237697 15.7556496996137 12.0904336306214
3.83643610859270 21.3034551049488 18.7520852867044
5.29701609367897 20.2619945696054 16.3407155145401
2.75959080501306 20.3483951957076 16.2777760297330
2.74146844152677 16.7296486767687 20.0004704083718
11.2422497281980 12.6012727041600 20.8671596643577
6.82469877316460 19.5584554610464 22.2451047425746
10.3805794170599 2.22223926282007 5.19277188316782
8.63990934218241 6.29273549341207 18.5500096811390
8.37234962887607 7.56710061833518 9.36819565183393
10.3796966064324 5.80634220737748 5.13226273291494
7.73939394712874 7.74740563340009 5.27415091778307
8.11134284391649 3.66176353244657 7.67002644084545
5.40771474589910 0.978892620040048 8.74671968629406
7.86952760486077 -0.918549972120732 10.2892611731741
0.413250266175582 6.52956878981329 13.8407463038710
6.68796460657455 6.08557537663953 11.5802731691423
10.1329654024374 10.8018829860378 19.0441247176449
1.92051123907462 11.6230959852385 12.3505772785563
7.75039438684895 7.20877519551032 14.6896729065684
9.30168068242162 -0.532969474610975 15.0620080412012
4.69436603672325 -0.687406025341744 15.2166631218049
6.20754082699673 11.8915710236873 20.2464278736750
9.27925459110359 15.1809017920078 9.73341663977148
6.99124385551425 17.0642234295268 6.43767124102439
9.57413759901730 17.5575406216743 11.3488676433127
9.76365657688322 17.9943711057656 6.72784116800908
7.46799824028360 17.4037003456739 8.76587305628034
10.4464414892243 14.9512689803733 10.8694858006270
6.00101531267445 12.7062356933834 10.7790163879125
7.23612121389659 10.4378214845599 12.0543836393867
10.3471843920699 14.7856738265375 18.9181658031767
8.79025981756841 15.5326622760805 13.4538586845475
9.81340563205529 17.6102638190551 19.8369119640713
11.1797167389314 16.7838065800738 17.1375306053191
8.66256254234866 18.2814439913162 16.0780370997029
8.85251396276464 13.2670161040820 20.0645517234910
5.58140845548880 14.6392146306373 19.8654241731639
9.08961664806534 10.2919404894994 7.45388862942837
7.12241444493814 1.04853840625556 14.6854421544554
9.95933608596534 16.6325065329220 6.45803513606178
9.83394378816622 16.4356212935993 9.36902762231905
9.81778193104512 12.4971624921003 18.7461822972071
7.09674743727328 15.3983133254562 15.1528486123043
3.68488629728055 6.75797164523828 4.62926093270519
11.1892605454254 8.28278307025425 20.2086206995459
9.10929437520401 17.0496338424289 9.72343406263840
4.20331585446803 1.15616187053491 3.00362277452836
==================================================
Total energy (eV)
--------------------------------------------------
1010.81642883583
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-4.595321974753010E-002 0.285169028064678 -0.294258136449678
0.988137330627947 -7.457487581407380E-003 -3.34777471081927
-2.680088378300286E-002 -0.330631148609994 0.646831957512794
3.98355342612148 6.99797182352797 4.27490640886210
-1.13672187949950 1.77566793427260 -0.444379530716943
-13.9844744594718 8.03404224715045 -7.64465461733906
-5.68794251081355 0.113570395635761 3.24018985930943
-1.33723727012027 -2.36439427914969 0.590285490433831
-1.13361587922685 -1.91027605479292 -1.79168388339149
-0.731665169963494 -4.39427881687188 -4.92396413517490
0.455250188282243 -0.380343742562562 -1.218045164699631E-002
2.53591068730968 2.66024377958877 0.820438313421896
-1.52134177421993 3.06286542239952 0.903828611738993
-0.489361408782340 -0.807423363231715 1.31540351301417
-3.09349431100666 1.31779805419177 -1.276949633223418E-003
2.59782790582065 -1.24149884626912 1.70009222795218
0.730450619710553 -1.38867601494001 -0.599560506160185
2.25376309698014 -2.87436553573847 1.19055727123567
0.908772769194626 2.41033339052728 0.547218222780114
-1.60463088354412 -0.298429645654657 -3.66398485353091
0.529764308484952 0.459424375050242 -5.703120333719736E-002
-0.350468467500566 -2.38605687463246 -3.96129228791028
1.71254055925227 -1.87842715232813 4.75749148865383
-2.07907670034366 0.206595647014765 -0.660878283889725
0.498974417672231 -0.669079936263583 -2.24609362937064
0.447308754535196 2.96895494098100 -2.16582402802295
-2.71897964204722 0.779568060489884 -3.97163160872912
-140.736243254514 -441.550762861879 950.653817639204
-0.546071546218787 -4.86449428599043 -3.28704254484306
-6.581586678297821E-002 0.383425232129834 12.2399389990231
0.269285382431098 0.168703996707484 -1.09668527640993
-3.37093684894975 -4.00126762933995 -5.842981980226714E-002
0.354317618689244 -0.489368225714133 0.326606554445798
-0.256529055068657 -0.442290869876941 2.99436919229749
0.524898804408143 -0.369042795304669 -0.580061911241326
-1.03836329910085 0.665555759523406 0.703684300402091
-0.391917895910488 -7.935283669119539E-002 -0.226814102336460
0.374424811165137 0.123684805894541 -0.785755572649111
-1.20450400688356 0.310112987153582 0.875920505205166
-2.34451383204238 3.21155665574557 -1.11652068830588
0.751531143211232 1.883253537872033E-002 0.500906284979343
1.68039265438152 0.940894925185590 -1.28902175377472
1.32758570457524 -0.239950908027394 -3.557240647620112E-002
-0.647888374876953 2.86954684964070 1.32806433295551
-1.16166130758018 0.421368252040807 2.02120932781827
1.97830598921760 -1.68403444179650 -0.420603377887719
2.04815396715007 -0.437019677252576 -0.846340758259625
0.177550055790015 0.410882139920896 0.307311736481915
-0.395954811777672 2.57481400939062 -1.33519908841893
-0.503372460484290 -3.07114598839367 -1.45577756505462
2.44263644483739 -1.91953223629007 3.36018202572597
-0.768537966633037 1.92698496841083 0.154379742901229
-1.899683027764395E-002 -6.652311369564569E-002 -1.33356700872836
-6.490253012674541E-002 1.00463281942892 3.356665236432534E-002
-0.554897687989388 2.96635166555768 1.54632910814957
1.66689941588553 -0.972702044504540 0.134756345278465
2.43807530647220 1.51397797320864 -3.83545059642856
-2.02112911558088 1.99060222847194 2.11863035079905
-1.292914438189501E-002 -2.82801039474800 -0.275566024083977
1.12051561966157 -7.31182830544531 -6.23514049924302
1.98079546952405 -0.147671731782886 0.657265244285596
-0.575656302904713 -2.48528255024411 -0.702481552327780
0.873399356570205 0.132316081639915 -0.548984018386569
1.72554514339303 1.72529746321497 1.38600289347144
-1.93534141516969 2.10213972326384 1.02593598218630
1.452000041031994E-002 -0.136298200047141 0.175953315523552
-0.971417768983792 -1.22739848229799 1.86707615655584
-0.689653148939618 -0.843817602440055 -4.355978932165785E-002
1.51018909956567 0.233208453613597 3.09778386572112
0.441209030006553 -0.745961793733601 -2.56883864988942
-0.484012431526994 0.173684003715128 0.932730869519365
1.00095399711694 0.268912513399761 -0.891227958439441
-4.507581386954506E-002 0.451056398939774 8.297155527529890E-003
-0.243694899356774 -0.394891713870317 0.332770319002420
0.800129381297407 -2.41344385877129 -2.62977536535219
1.65342845090349 -6.53925402367989 -3.31425553726911
-0.211791158060033 0.559432422237076 -0.733247740622167
0.691250046055142 0.134344090438083 -0.358428122654274
6.627883456378649E-003 2.89978163241000 3.61542160643507
11.5868427924067 -2.03288486893864 13.1355051248982
-0.857301877034700 0.485239744042583 1.02416647324077
-4.79539510346442 5.01798061171348 -6.42792613387504
-1.42299303716072 1.34712268544187 -7.661379717448794E-002
2.68021422286312 1.53338389523693 3.44319187493968
0.888108154689167 -6.57629650931542 -1.05180451681387
1.92015456340761 -3.67006466212474 3.55933655517575
1.81435887191766 1.29941144710789 4.09571512161418
2.20882118688432 0.948839575258109 2.69840227154212
0.289924038984189 4.28157287734413 3.26467702421996
2.10673357741144 3.06226001258440 -0.597300615930476
-4.42042687209257 -7.65948459772575 -4.49147655073788
1.95376849688205 1.60968331713082 -0.854277544132148
2.17901480412346 -1.424577842241043E-002 1.10576613844939
-2.16147280166106 -2.948886416734576E-002 0.328334586441155
0.914731733649545 -0.132058274804656 0.262382694400041
-1.02292847503885 1.06715519397613 1.642502004376143E-002
-8.417355236272600E-003 -6.436658302086717E-002 7.666524792583249E-002
0.371049647047853 -0.300797952870092 0.559954013077473
-0.876742885377873 6.73195989328892 1.43255632372291
13.2758484391817 -11.3274937504357 -11.3541790869837
-3.06029482892275 3.81447714325947 -10.2379329592499
4.022572727629485E-002 0.129302451152145 0.194613490014711
-0.359245125324338 0.649647922301001 0.126562244492184
0.100924608912066 -2.489833321530199E-002 8.744847603406078E-002
128.770941220999 445.011182462448 -940.457577506473
-0.621106218147433 -0.352427736440998 -0.422534325158697
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-326.243511631692 -1213.04437296534 -328.245897958728
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
119.640703156987 -314.537301766305 -50.0233136834321
**************************************************
Configuration num. 434
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
2.37988276658411
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
11.6451409209330 -4.04911184023291 0.875976770640926
-5.928769811248892E-012 22.8738565487104 5.71156104699144
-8.326018862800541E-014 1.831135000260613E-013 16.3140361395300
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.07537477269024 4.14932990622413 17.3403688708121
4.00502403721785 1.40774975759576 7.76398890226324
2.73980309400662 10.0242045501556 19.2176689504446
9.77327128667256 16.4904229118854 14.0900299982263
2.06309976065070 16.5292978012623 6.33221952613757
3.76975580855933 -0.527256147711478 14.1542285070241
2.66393505973481 7.32395232561151 12.6772684171851
3.96767009790720 7.78884322461297 15.0667268200812
1.36133360439964 15.7440641930214 4.34891410253131
4.50889824549738 12.6635666833273 10.3291487795950
1.94576315014626 -0.439163582305656 2.46350941459146
4.09174438611770 19.1036047851970 9.86759473688007
1.40853861704304 14.1543148206838 11.8155816731880
4.47947541279549 16.1564198239695 18.9217838201613
1.40821639289871 21.0099496618089 15.4988116528166
3.91019266128925 20.0638519981514 17.6973134638785
5.97529937080905 -1.56856727895141 16.4680683981538
9.19646527714190 0.729430373471177 8.17948658223122
8.18696420941854 6.81712005705920 3.76983505300743
11.2326959089335 6.21848830215880 6.73488260342796
6.51913848785923 2.34909637844337 7.81802442286950
9.52355504774524 0.549691003440946 16.5972049487011
6.61106640111934 6.79732562455692 12.9772425648811
9.81485764166855 6.55324804972586 15.7095373971382
5.92340812972622 13.3543716254961 4.72396172894155
6.55223328168585 7.59978111097147 11.0812254735517
6.79163941689184 18.3613979553731 7.61708492109595
8.95531808523894 16.5206849327797 11.1381124168701
7.35093434999667 12.0582893656212 12.9415928413390
10.1208932459081 12.0870762305448 19.8442849480908
6.95871714960093 19.2107081693600 16.6073807347227
10.6633797522018 16.5605008814331 19.0047441414592
0.992819768709442 6.584173419598671E-002 1.14194880239308
4.14962546008412 2.72522627328271 6.59198606350002
1.60270189012812 5.65121228381430 3.58476232094832
4.70164005990328 11.8663509653861 8.54898773477363
5.79187044099041 5.47383027138385 4.80094130825501
2.49993223821245 8.78746075515027 5.98616744091636
2.69797206316394 1.05103685316772 8.75915538708379
10.4828633223320 -0.782028129237388 8.52654541843497
0.780918064926434 21.4935051866462 13.9962346900407
3.28185498257738 6.24034058043055 15.6080144734950
0.976760049176277 7.99088058262222 11.8270888377458
4.67925184061304 9.04771293197641 15.5370845609805
5.21766541529128 7.32746190581716 13.4094511480901
2.45935931248891 8.62476275021108 13.8766133570070
2.85701186855334 0.791028099447906 14.4785748591033
0.385782861179725 2.19483947604580 15.2874730376947
1.57427431097876 14.0302992803153 4.61721351954560
3.48205936792350 17.6880359128263 10.1501250934090
0.973267709472866 17.5292166647775 5.25995861082652
4.95255329982991 19.9661781316681 11.0348535495322
5.16787952031288 18.7869018034185 8.42143380975405
2.29792871351811 19.7827669588749 7.66628629497581
3.48341592175911 13.6772792320957 9.94235512477788
11.1678931354460 10.2045411682524 12.2309551717391
3.67396877906595 7.75887720307335 11.5699372666968
4.39455501402640 18.2031682506365 17.5357540840988
1.25425225952441 15.7733076431043 12.1157000456000
3.89638226246742 21.3612420854793 18.7749331334517
5.34907405508602 20.3428685944993 16.3352744645480
2.76971577450157 20.3910000041872 16.2944652307406
2.74399543437105 16.8341890925682 20.0579628914601
11.3230260889792 12.6953513683271 20.8272894939636
6.84095176064961 19.6361021036817 22.2185453769495
10.5160685148616 2.27805760917158 5.14258899275364
8.70899394246461 6.32867875825782 18.5999957998651
8.35426815675146 7.58523063436953 9.35720169383044
10.3667939966708 5.85635998506487 5.06954393145072
7.77796040918450 7.78518595151018 5.22270644554716
8.17049540872649 3.63850583407402 7.62192857789239
5.43398085839039 0.980429399529519 8.74052585026145
7.93361917489199 -0.918483705510358 10.2875524419783
0.427307337397416 6.60406716510981 13.8569532150765
6.71426208664089 6.09887654170067 11.5741998461599
10.1967460287102 10.9000774007356 19.0285395826669
1.97600083365232 11.6716684288078 12.3604271246726
7.77198675175794 7.33563364573899 14.6877795283557
9.37970232837782 -0.495225028867496 15.0655531994297
4.65880740809157 -0.756632458339553 15.2162187348299
6.23975082678043 12.0101448700104 20.2747227600959
9.33081303544699 15.2446986593093 9.67079117160105
7.05998104488253 17.1429273813399 6.38154394058954
9.64585351025335 17.5803118910787 11.3193607900782
9.79917031985578 18.0546062800477 6.66284851769795
7.50444706217320 17.4857870730467 8.72985783192542
10.5926683014698 15.2471358546571 10.8238000162908
6.01516865430937 12.8317049653368 10.7128590368568
7.35651449641949 10.4480739375566 12.0741528293359
10.4196371377269 14.8353614749058 18.9039279060306
8.77388204362530 15.6628320203375 13.4286923131053
9.84648130382302 17.6894700469520 19.8048594348640
11.2521766671714 16.8789340644704 17.0779087480134
8.71325071439714 18.4068167139621 16.0334616122454
9.00315923651387 13.3633949820331 20.0141083775281
5.62346886067191 14.7087049031579 19.9030244831153
2.97811727795698 14.0519069570055 4.05030103760199
8.04946600862413 1.33444380678667 14.6541852748986
9.85479068437435 16.9541089014934 21.8852268626417
10.3650076085433 16.8533239224601 7.48712485511771
10.3318923111452 12.2484661731361 18.2731544834636
7.48288697419149 13.7766757152827 15.1198197812245
3.09924078343628 5.07114498065789 2.89638876990857
10.6246296931434 8.74516379012745 19.0250114985301
3.21614194741228 13.6754733339089 17.0137796475349
4.45767918590611 0.790091415151131 2.66339822209166
==================================================
Total energy (eV)
--------------------------------------------------
840.787554046216
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.803374084599590 0.832934830972880 0.844044643911931
9.263158248812409E-002 -0.649835046147075 -2.11068874104802
3.536798324903078E-002 0.286663912476661 0.298374416705832
4.92288736964133 6.83082152838031 5.12664917996983
-0.747116643811482 2.39655616292627 0.443919596742612
-16.1991833406785 10.0905583758911 -10.1629656781405
-6.18139152631145 -5.198840920134280E-002 3.81332634135918
-1.86548839867253 -3.84227668871454 0.686119712654925
-1.17074328421812 -1.26451802731059 -2.80099604395199
2.16011501840683 -8.45433479364952 -2.89732197035107
0.548738896000456 -0.273320910028469 -0.234308508137213
2.50491765489570 2.09808361039430 0.573180573769846
-1.53578132397318 2.92449355294885 0.839006661700277
-0.300163971896158 -1.18825729763082 0.849022798071852
-3.10954170537657 1.26771501133717 -0.154190028690995
3.03584399706587 -1.68652361820928 1.55863427527008
0.639607192611156 -1.92089034507788 -3.266043324957200E-002
2.45183493502089 -2.87871892110773 1.23483572951576
0.672821920342738 2.52160371374638 1.66617555718139
-2.03277434177153 -0.534280759517786 -3.95647513988949
0.704775441846520 0.501688171517259 -8.523598525312165E-002
-0.758793208658270 -1.60166354814690 -3.66931275641303
4.37557425202231 -1.83530464612335 7.80761674173338
-2.06645618788447 0.328074371292584 -0.793983746469199
2.967951647008425E-002 -0.281494868995150 -1.64797618709900
0.300608766046371 5.35698971197351 -4.12255453764064
-2.14191052570837 0.215504186043959 -3.56130698178898
-15.8800855687014 -31.1141399886487 -8.09049440440418
-0.349566233954645 -3.76856593964911 -2.36571953884112
-3.75048872543377 8.12295835460711 3.44532354351485
0.267717833777867 0.532146719839398 -0.869874008443861
-3.64008729324240 -3.52803340389806 3.489224563997861E-002
0.526031468578633 -0.608161144458705 0.539415104173246
-0.476908141005906 -9.710857542248627E-002 2.90233486614096
1.32496942858550 0.309129276701096 -0.882474217961226
-1.32699990924814 -4.112921674858188E-003 0.125225623282074
1.542592894652885E-002 -0.124944682727094 -3.587521675059979E-002
-3.177110710959712E-002 0.154109818861460 -0.394361023146824
3.787755948648328E-002 0.642251891575796 -7.020249689183936E-002
-2.49709211986697 3.37772880421162 -1.08865369945762
0.862428231303885 0.102613771950276 0.668715249417871
1.65692382462682 1.25352268505183 -1.49042470457040
1.28957943190609 -0.279394010920657 -0.108252758254086
-0.344773074072561 3.95479764559791 1.48681583372463
-3.48357059321979 1.81968617477065 2.76498852212521
2.19508290718272 -1.72974332591991 -0.353591080324666
1.65155190796728 -0.401128198303723 -0.684844227293568
0.177109749479932 0.289424155343649 0.222501300682425
0.879072842309720 2.97858424344489 -1.76473418116811
-0.203925673055514 -2.53551466314157 -1.47961388537027
2.54213921018753 -2.42188219010537 3.39581518920759
-0.846326250417851 1.77895370745819 6.969163728105120E-002
-0.775606870853277 -0.168086044341615 -0.807202286367064
-0.203948783859494 0.963029752046006 -3.557960172434846E-002
-4.62886765503562 7.37424308017518 -9.706291633151927E-002
1.61639838131292 -1.03653152553014 0.124887989776588
2.74515584743269 1.87913595044674 -4.43971185341371
-2.13593198843491 2.35880053842283 1.91589765499702
0.146825133608144 -2.46598330436399 -0.210054970617152
0.848561806288226 -7.96970889315804 -7.09796514331986
1.88263120061109 -0.229042717517936 0.588929590292488
-0.472932166041148 -2.55196190227829 -0.699392165815482
0.614876906613475 -0.263582113323048 -6.623400322047544E-002
2.32884808047513 1.49339237066064 1.90055240827531
-1.97840431176404 2.25846901481322 0.536982874179512
1.053745593637020E-002 -6.802456400414432E-002 0.208900808682678
-0.663926481916391 -1.52392821933161 1.06604196639693
-0.629203083806883 -1.08117065232121 -6.151685461786192E-002
1.87880812174281 0.292812498364977 3.45038329669657
0.332130249235705 -0.688398218895187 -2.74632751981586
-0.624839391529155 2.185663884010352E-003 1.04916419405606
0.716124983780852 0.244053258058695 -0.975721754738508
-7.638833645076332E-002 0.237122683080810 -9.285687232178030E-002
-0.273447636444088 -0.451592406242741 0.366687613734627
0.747895842373935 -5.99075880009227 -4.48440971970912
1.76617364235390 -9.74480272678977 -5.64161930644555
-0.185305507444688 0.583257982202179 -0.748917684249504
0.925968377253446 4.829233066120049E-002 -0.406038255694788
-0.239796908536518 2.67048213674480 2.58653538355635
14.2396918472754 -3.38595735241087 16.1863893121428
-0.500108240024450 -9.465375456948190E-002 0.794258922108598
-6.64107077397844 -2.28398090007305 -5.39716348136197
-1.60614511913873 2.06266118998386 0.101374219331208
17.1129248098939 32.8808837609516 7.65948344308053
1.86698460372340 -5.29605619718034 0.409143753029065
2.75627236076262 -3.46131931606538 3.56355098215365
5.35230549379323 0.746484516459202 5.67516978789150
3.57152648042308 0.607478454228635 2.96668413735578
0.171677546752124 4.32330062310232 3.04762082018284
2.38915485200045 2.62571975443203 -0.847744305831135
-5.10392938561561 -6.77185492395652 -4.87853306570679
2.17528114018395 1.13218566715889 -1.02404600325803
2.14106679696538 -6.333072923310720E-002 0.992017824219971
-1.94023340309645 -8.332794991864013E-002 0.183497917833389
0.609521289140974 -1.54075263933116 1.12679634286239
-0.918805043512378 1.39257268975931 -0.423161176910970
-1.58443478368047 -0.616695001161003 0.334064774010314
0.855829235415874 -0.485725939362266 1.12099417686023
-0.185085704615759 2.92731192082920 2.94032977669488
-1.58254655222165 2.27020601344640 -3.20092715794821
9.776148808159087E-002 0.569223682649100 -0.127248582017775
-3.784272822099134E-002 -0.822051698265763 -0.796223462658892
-1.93796219455685 -1.20432159967328 -0.898459369577095
-0.301558523849149 0.818951139066114 -0.274323101172131
0.161494478463077 0.154949255480857 0.494907875581442
-0.645601463100305 -0.529313986953105 -0.397790651630090
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-327.479132568290 -1205.39336445978 -405.113266243535
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
122.118175032712 -275.818895602254 -34.3203289516529
**************************************************
Configuration num. 435
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
2.49828241379844
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
11.7225419249544 -4.01653847202888 0.784349403913198
-5.959760721640822E-012 22.9670384220426 5.62578311382773
-8.788800465262746E-014 1.922726341018009E-013 16.4399392001596
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.07124074899108 4.19499136699329 17.4428835039049
4.04325722871790 1.45023390189183 7.78696069573810
2.77525453051520 10.1052513017847 19.2794269296939
9.84789892551570 16.5913221234769 13.9986006342723
2.08430633343722 16.6104850776195 6.25200772747779
3.74284624836309 -0.542349569987153 14.2326008713217
2.70557791799531 7.35017734009637 12.7137219905555
3.98115151000454 7.84594080953716 15.1053481304966
1.37295827209772 15.8355719193885 4.30614931677261
4.51656024298927 12.7941235378634 10.3178165481720
1.94962744631729 -0.437411893869012 2.45414906281554
4.13036747755917 19.2030032850919 9.78780000638332
1.41498587085531 14.2190720820382 11.8427611425478
4.49966999945992 16.2531705165502 18.9651515030777
1.41695687689432 21.0985852867862 15.4882939239096
3.94114165003384 20.1412360098512 17.6877262758859
6.03961346657346 -1.56389242272989 16.5351178087322
9.22953179081714 0.742392799202307 8.15321804516117
8.28372351975799 6.89912777719990 3.67859976311592
11.3317836878317 6.28374414175925 6.66298119671032
6.57323711430977 2.38056473593178 7.78063274873910
9.56686773423660 0.593829161433892 16.6165860413761
6.57437670080468 6.85375706796375 12.9029919115121
9.90372881819512 6.61709516136750 15.7016515577193
5.91969224268586 13.4300342337751 4.66144218351378
6.49602983405923 7.55706544233292 11.0482737042638
6.83198067912930 18.4774697445843 7.51281089671461
8.83682728153058 16.1263830474259 12.1632646621353
7.38178637854726 12.1297934427230 12.9073531179088
10.1761444627175 12.1983218898308 19.8568858833877
6.96118648293319 19.3380680154830 16.5624638584692
10.7562771023268 16.6615437193622 18.9716764573276
0.971445979324316 4.782747580644509E-002 1.12497007770885
4.19885213395307 2.72858221698302 6.61099667809964
1.61260078233386 5.70065116929297 3.61749767049514
4.75704678413019 11.9767876704334 8.52382719779989
5.82149452373685 5.50144359405314 4.75006791885084
2.49206636276962 8.83083612169884 5.96592529321683
2.69024634114552 1.06063081573783 8.81800824932341
10.5382919427769 -0.703002486587328 8.48070331266234
0.779762917775279 21.5925518110144 13.9782736436119
3.31067857284023 6.27799800037393 15.6593698385478
0.988856568066551 8.04519859825600 11.8577983090301
4.76081447363867 9.08141891214649 15.5545764594634
5.24522329460935 7.37887588187109 13.3954914968562
2.47182708129197 8.67679003778676 13.9036889368155
2.89619953089668 0.781011414877291 14.5229097946587
0.414164415627310 2.21532845295762 15.3894964012701
1.58368318012381 14.0897799233900 4.53025211144135
3.49418038399372 17.7658608390371 10.0697137071961
0.972986583975499 17.6129160331492 5.17981422093266
5.03225338492099 20.0622313845388 10.9414039645528
5.18519792395431 18.8706892226491 8.28109607118641
2.34663774407201 19.8854041818108 7.59689271630107
3.54823628349890 13.7445257711186 9.89259664586897
11.2131877420857 10.2790677058591 12.1543094101984
3.69179364293157 7.81735347709327 11.5790683806125
4.38685210964255 18.3606734526983 17.5494784505094
1.26849310135390 15.8042230736660 12.1163283078044
3.96281030959789 21.4180891633852 18.7533099882523
5.40795685341299 20.4477271927249 16.2982652665204
2.78878479870180 20.4540297760958 16.2820930818156
2.74891836087721 16.9419948486899 20.1246503675079
11.4074158756323 12.8128191196159 20.7965762388955
6.85776490275396 19.7435479530959 22.1963804596421
10.6421215164231 2.35477169392770 5.06853251714817
8.77511107260871 6.37673219287610 18.6777415017199
8.34183003105862 7.61091305944436 9.33570719688855
10.3645900603938 5.92901837475322 4.98159494434105
7.82738775480383 7.83635716976934 5.12861707218531
8.23148260636498 3.62886879341317 7.57596547368819
5.45332958748696 0.999610953085093 8.75200025378862
8.00572127272652 -0.909191059868254 10.3082479578963
0.445838918028712 6.68199772980834 13.9111454934352
6.74838957077282 6.10759969313031 11.5637784491436
10.2709373509026 10.9968342368953 19.0078977502422
2.02898941861536 11.7363702593218 12.3650080143287
7.80207995823911 7.46682615553038 14.7020947999561
9.45329567471510 -0.436529654609560 15.1128917406207
4.66657983955171 -0.819169537022421 15.3159449553647
6.28008127897712 12.1386925588614 20.3214610457758
9.37308441270924 15.3309054645136 9.54829708211515
7.12579075590539 17.2392126010620 6.26076321451158
9.75957000406205 17.7139130735939 11.2388663214532
9.84419665996219 18.1350996003496 6.53015026303433
7.54514767488195 17.5848257307814 8.63663903716083
10.7430631996164 15.5546444679644 10.7394198328392
6.03699313448643 12.9697082191802 10.6372447003429
7.47273515877962 10.4902698053438 12.0763542506686
10.5126807563620 14.9181622720130 18.8715339707994
8.75312956990270 15.8013958606933 13.3557776451898
9.89103527121145 17.8015865766713 19.7556809792963
11.3304018762147 16.9920050285349 16.9976561681534
8.75438178641861 18.5513239584065 15.9574244305402
9.15400359646771 13.4741932783410 19.9739519262506
5.65992558206416 14.8012333991651 19.9499301614606
7.86927890099407 13.7758705917717 18.1862852853838
8.95272838201351 1.59382322183235 14.6778553998211
9.75630001034493 17.3941096844488 21.2167016977241
10.7885460850644 17.3513671996836 22.0073617754116
10.8072903528005 12.0757276227014 17.8603190379632
7.85983985387269 12.3268894182811 15.0867758923565
2.50288554680163 3.47117386215979 1.28652298985413
10.0962111386659 9.19737961699810 17.9570431630259
8.01534634961196 4.51891051744889 12.7032156573267
4.65899098249363 0.474489719841355 2.32339787764416
==================================================
Total energy (eV)
--------------------------------------------------
879.386239632138
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-24.6866267037678 40.4705942943701 -15.7654437147055
-0.767654389798053 -1.18027359150127 -1.08730431054375
2.387359302040202E-002 1.167098295616957E-002 0.409701414938226
8.80542479669495 9.15270908828760 8.82596378354900
-0.919917134680836 2.29863440244087 0.212853979975026
-12.0914058499155 7.58155845246216 -8.38904280445725
-5.81697433311837 3.742177724356627E-002 3.49771555572270
-1.95368133275801 -4.21395527279480 0.940027160663685
-1.14023236938304 -2.61033570555909 -3.11021251329156
5.71358697152594 -12.8526358318463 -6.095889633189167E-002
0.301138590029269 -0.364096030295998 -0.627920903026282
2.08222017661618 1.05821833043755 0.447046366286342
-1.37029484533334 2.35168446680241 0.603775209964815
-0.407753838371206 -0.747945165957265 1.53890492311804
-2.89600919602097 1.17603960521685 -0.121862384801815
3.38181354707920 -2.35150433092833 1.52517694218861
0.437456401659238 -1.99568340884487 -1.162528397150062E-002
2.70160646111659 -2.84331862446496 1.29291380585581
8.243916537019794E-002 2.59332035007074 2.75228538607456
-2.22275660497689 -0.472051261026593 -3.96816298686639
0.950119478514242 0.639602147824357 -0.128054003851271
-0.271708957316571 -1.02553741909265 -3.39772643996747
6.44755717363275 -2.96239743972089 9.43023617000800
-1.89624220772202 0.708091531260519 -0.435032281525262
0.275646561921705 1.06677742743963 -1.04573801732629
0.129575106673621 7.14743667234624 -6.39427096467352
-1.65124883014667 -0.280583134420503 -3.22258221337464
1.27080368169882 11.5850037896645 -52.8284511750628
0.564953329111255 -4.23209670657915 -0.676590735932757
-2.69884887617770 4.58449959797084 0.207318393720302
-0.118392131893477 0.801389074573541 -0.728626378077754
-4.13129087282529 -3.13736153763574 0.801171089720036
0.749464030535730 -0.773820162158980 0.813927217796297
-0.681540132858058 0.226497123961708 2.69450866370654
9.754570020211416E-002 -0.298436442698175 -0.487957407771555
-1.51329234896751 -0.403971418072183 -0.292661051182102
4.540747771659726E-002 -0.119380676931808 -5.629395735343753E-003
-6.401779486283161E-002 0.111483344972873 -0.353698023430626
1.06328598687108 0.930442963542567 -0.873022552477943
-2.77189724298469 3.37219789052445 -1.14616941172664
0.658109945931717 9.110430738218959E-002 0.737762461582465
1.74942229092373 1.64265802137696 -1.71361426047924
1.27852636692433 -0.309858064157405 -0.150019684078082
-0.418274965713174 4.02219464873374 1.35584372210100
-5.01179467796851 2.96697562491346 3.48035583303160
2.38917111054960 -1.75842873328768 -0.354820609687450
1.12066226505176 6.270919736953207E-002 -0.362389178213177
0.229504494360235 0.383345899288262 0.253687112983276
-0.600959287238746 3.56029260078503 -0.810518649801600
0.325926597524314 -1.45051224713209 -1.51112864040349
2.87747958927294 -2.61525389037024 3.60174934293863
-0.847386185470398 1.58581908383964 -7.441738899207059E-002
-0.906125636128487 -0.308842886262040 -0.424872850294448
-0.291971172596939 0.959162854523917 -7.993208347710462E-002
-8.74091815493577 11.7110840010793 -2.36439061276552
1.46265187886138 -1.03327749827307 0.119283179336016
2.20047641392983 1.95266586064817 -4.06120761531972
-2.06174385464688 2.56308773065034 1.40633617912578
0.243836017038971 -1.86958697514030 6.944874002448566E-003
0.262607418919147 -5.39065415437459 -5.04023501262743
1.94256435721499 -0.595399204750554 0.571633959295876
-0.455800886895962 -2.45225429406394 -0.728396515891707
0.945743679673926 7.893765885571496E-002 -0.537050734810133
1.96695912006385 1.48167515261508 1.46060009511316
-2.01553429922098 2.41940289475301 0.463680146330188
1.419664023943224E-003 -6.007071884530245E-002 0.223919782976654
-0.263328014522897 -1.83685775554047 0.131196772128145
-0.713856613804416 -1.21653287681709 -1.370579433258051E-002
2.03219212967734 0.275310399378648 3.40913160387868
0.385071348038850 -0.487168888407286 -2.79210842829626
-0.830912263011966 -0.127328057196872 1.07673544426724
0.549459281634218 5.885895603275876E-002 -0.895556441639176
-7.520312245152500E-002 5.318811863207474E-002 -7.402659842862463E-002
-0.222934902274313 -0.470892295778476 0.354692798427601
0.665327501474374 -7.90876570856019 -5.10336987376904
1.76326975775735 -7.49914088479944 -4.71549963126600
-0.158522628587065 0.603827849635646 -0.753136504591457
0.988027501940894 1.236299028965668E-002 -0.272683672462490
-0.301060369267191 2.78401360289724 1.89954358314491
11.0587012982317 -3.15603692589769 12.4983111053890
-0.461581002969273 -1.45718266910648 0.463413311826901
-1.58798775994152 -2.21187586182007 -2.26247920018683
-1.67190167446989 2.23635428207859 0.222263338157664
-0.606938980418963 2.13625905659843 0.147265974915154
1.44596825711012 0.137896848187101 -2.31576615592441
2.39260955405652 -3.04019163053467 3.11450665761736
2.10769838907244 0.595415314683669 2.76510837651960
4.16023244529722 0.734732543055572 2.82734162923981
-0.288458408791056 4.29906805061145 2.41872390638996
2.95964599860010 2.77285701732014 -1.10262848516066
-10.2573775624734 -20.8492104812279 44.0749249562407
2.02093699740663 0.962167332093352 -1.58029724355795
1.95009834272744 0.171054035428481 0.570465949532149
-1.61100604340505 -0.320048555171838 -0.236702600424720
-0.550159057618703 0.385896897957604 1.10857368860750
-1.05014679504940 1.46969493736930 -0.568900951120684
0.212661203825983 -0.407144343899227 0.333524038595289
0.489044603745662 -0.877923709436454 1.41533151292816
1.71837483811396 -0.164219119628505 2.11341523509497
-2.74748339642489 -0.142597741769856 0.705007516917147
-0.648008541425057 0.411874615606536 1.35529240248463
-0.415252114771254 -0.109017600603097 -1.87464695510962
24.5190573292698 -40.4013876744182 15.4571347440287
6.820887612634730E-002 -0.115222458035105 4.158575802410971E-002
-0.130245632071085 0.333260009769958 0.323285660860135
-0.453796883758866 -0.589157429643354 -0.399614495994323
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-330.113375593186 -1188.87417328154 -381.408576940318
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
105.693089805100 -278.897889258878 -31.4783027730587
**************************************************
Configuration num. 436
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
2.63317934133716
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
11.7998814308597 -3.97567249072379 0.681893642110075
-5.982855811374863E-012 23.0697981034714 5.48448115534221
-8.786160021005416E-014 1.940861524894293E-013 16.6247135334667
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.03342962211265 4.29709250333870 17.5664080699311
4.07905154557002 1.50241775139103 7.82015394271470
2.80899563180049 10.1930703914272 19.3704365425823
9.93096175684135 16.7245988122365 13.8896269204062
2.10603988330993 16.6942717629312 6.14358376740493
3.69680247178452 -0.535562347150317 14.3377587054273
2.73755803859456 7.38245967441659 12.7697940865530
3.98799789914884 7.90532593653288 15.1614425232352
1.38186302697457 15.9316996969928 4.21503715876362
4.53910905270184 12.9033136918844 10.2890442297033
1.94674985406838 -0.429613660878174 2.45220441632063
4.16576605031422 19.3209326455423 9.66953773814441
1.42198182040397 14.2949927024907 11.8546645046752
4.52305764889007 16.3589213506223 19.0071945243875
1.42251398515727 21.2009699362090 15.4621145401938
3.97648075252732 20.2283579918011 17.6705068829137
6.10582440992053 -1.55689296822706 16.6566075790097
9.27031170097998 0.761348740449205 8.13189203602376
8.37087791477501 6.98835738544010 3.55884279370063
11.4309247649363 6.36668960244164 6.56111666873374
6.62985306090185 2.42553922259481 7.74587490708827
9.61305993402604 0.647995607117937 16.6680136162205
6.54932869371840 6.91075789887601 12.8552596869632
9.99153159373884 6.69743534789470 15.7068689899801
5.91942845330775 13.5106121669692 4.54925941431643
6.45234080459731 7.53585955650378 11.0122238947696
6.86702355113468 18.5970897410362 7.35787687266272
8.75047083953929 15.8180654737558 12.9887780481825
7.41122428743622 12.2075251386432 12.8560633360329
10.2322161889728 12.3368082974988 19.8765904087721
6.97027390713567 19.4764075189487 16.4988662061656
10.8397559687271 16.7777647050012 18.9276053176443
0.953103418542278 2.798693629951587E-002 1.11210338588819
4.24925240815561 2.74908553236739 6.63480416802567
1.62637040080037 5.75117772758898 3.63222879106874
4.80553113009583 12.0890601306645 8.47380007868941
5.85183176172031 5.53337366492681 4.69066250784074
2.48949710421986 8.87696095817444 5.92806867166747
2.67893932819151 1.07417177876840 8.89630325669377
10.5917791381225 -0.606113633938779 8.43436656067378
0.777284483620115 21.6987834596447 13.9362424509510
3.34371151210762 6.33093332582761 15.7378758799550
1.00675976267949 8.10506748176116 11.9068110779488
4.83743189047773 9.12932294715203 15.5917697304517
5.25786936995775 7.44089890877179 13.4002984967062
2.49037154422691 8.73000971011965 13.9572912742662
2.93720733244267 0.775340575355883 14.6131409953304
0.440608009184845 2.24194661009528 15.5381655384441
1.59772106220946 14.1611223712047 4.41445139830035
3.51161233782197 17.8532167467376 9.95338882250249
0.974613275900234 17.6969565305596 5.05476150739211
5.11131673345999 20.1875286332979 10.8124661182058
5.20749395393523 18.9734414969006 8.10476697731180
2.38954678062763 19.9949158642544 7.48612853577221
3.59006262210767 13.8510243995836 9.82021521802633
11.2671882960720 10.3599788651376 12.0600578574678
3.71797074656531 7.88516531618367 11.5840749262274
4.37294413160000 18.5353128094296 17.5550560573245
1.28837543889954 15.8366905964915 12.1073901473577
4.02528635267490 21.4850224370610 18.7126009740231
5.45952534784473 20.5665084881398 16.2479567996598
2.80928019207290 20.5274518061700 16.2556563460970
2.76103235405741 17.0521458974162 20.1913679933774
11.4968939336436 12.9434410612871 20.7674728771256
6.86589924012064 19.8704770135035 22.1688735086695
10.7646913073763 2.44020896288623 4.97656031841054
8.84673573028636 6.43204743393775 18.7823663855178
8.33403833565937 7.64928978293839 9.29196634000667
10.3758976386838 6.01318177173541 4.87626843240859
7.86571235757955 7.89778385565754 5.00245931716426
8.28918947936316 3.63091109810795 7.53253892228963
5.48068313391303 1.02568900361877 8.78243271909201
8.07214268139403 -0.884067043249230 10.3356087393073
0.453141878983846 6.76511000213549 13.9954777838708
6.79026565735944 6.10850662366378 11.5428324569670
10.3391986094357 11.0813604913549 18.9843054563448
2.07725646323870 11.8090162460899 12.3693848222729
7.84155240906151 7.60831335210678 14.7224391383379
9.51903327427272 -0.368234004077817 15.1885779020195
4.69821391132211 -0.877288306359269 15.4937124859232
6.32103443454969 12.2634503293980 20.3928478071789
9.40884802948033 15.4228384443137 9.38352908145403
7.18739813828776 17.3488503058441 6.09254756356367
9.86617973087393 17.8675984705533 11.1083468089363
9.89751564717122 18.2329604775453 6.32099165598339
7.59432435829347 17.6920837033635 8.50520082666620
10.8907383402006 15.8648882664377 10.6165663374249
6.07223450394799 13.1118630856980 10.5560320033712
7.58158944206308 10.5588484697920 12.0643848896252
10.6025268441838 15.0273689990413 18.8218152606782
8.70736389911817 15.9008670101518 13.3576833597768
9.93856689702492 17.9361910420016 19.6979324052894
11.4224272808921 17.1235518943463 16.8975607774647
8.79278835892488 18.7082813037732 15.8535284346697
9.29965161594734 13.6034239354842 19.9403740890200
5.68792309641931 14.9094169519472 19.9987364676952
0.494259057325329 17.5186269880808 15.5028101496432
9.81911542135228 1.79249404338967 14.7624803012839
9.77078134137298 17.8186052310300 20.6565416302698
11.0244752083003 17.8330012651503 20.4138499978470
11.2145090455649 11.9471374783029 17.5107945000931
8.17717014305477 11.0289938960536 14.9905060991735
2.87685823160749 0.559517801164147 17.0346569168922
9.61598521245536 9.62753985899545 17.0163944756467
0.194619978618600 20.7665979406765 16.9319322170872
4.84955304654234 0.169282938374678 2.00857803197815
==================================================
Total energy (eV)
--------------------------------------------------
1381.81074240324
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.263266280951793 8.590537974880987E-002 -0.459169865129475
-1.05566818829981 -1.61033539857772 -0.214066792808204
4.320972848857819E-002 8.906832943580097E-002 0.398509016285107
17.9762009592188 16.8855593114651 11.8452668223950
-0.921044896501128 2.32664541551066 0.281195084048414
-4.61847421614978 2.31716331750075 -4.37497477966685
-4.74924707639180 0.466507030002738 2.23582781442779
-1.74612706294770 -3.74734831591901 1.30009792864495
-1.41810254094608 -2.53852421470738 -3.62301622877148
5.65671088728485 -13.3627567662689 1.03085577134134
0.460995462961141 -0.159045159259157 -1.09221342604503
1.86995455130420 0.202872715562545 0.728542570269565
-1.07344520527303 0.975869122963864 0.386589320363612
-0.435380250983387 -0.823119093088540 1.79563752164932
-0.692324442146171 1.38495804916480 -2.59727414399506
3.39085288146937 -3.08120724880374 1.19679765504417
0.144805677284806 -1.92733335894087 9.612276024889449E-002
2.87086447643538 -2.76765872087404 1.28347002965064
-0.401247665875510 2.85519915377864 3.65329415523233
-2.32947329397797 -0.425744108843512 -3.87658019719833
1.33254336781753 0.836652165461201 -0.211003840976447
0.475293874794978 -0.858278128918353 -3.06020905062823
7.16218456274866 -3.21408376998177 9.26673056077429
-1.95710565355822 1.20440234405053 -0.340727515630193
-7.046513105971242E-002 2.43174903575103 -0.286172763391531
-6.764407073247532E-002 6.93487156631949 -7.37286402722657
-1.42324679186513 -0.739972108813166 -2.47063960681440
251.287771266830 -478.455818270274 -2160.71791548287
1.11626895194817 -6.19484492531529 -1.30602950141723
-0.699761996416298 -1.30559416149224 -3.39051651198012
-0.490762553979816 1.15680134954195 -0.838427419086045
-2.76188086338211 -6.25806196094073 3.69099725628866
-0.173307334936136 -0.869135943995303 0.823382386714227
-0.905789023872151 0.568136515235725 2.41550711204531
0.155743224530942 -0.482118264171209 -0.630867879519862
-1.50929854426138 -0.457789070454814 -0.358922125001148
5.442274298424798E-002 -0.137040542731260 1.152879806291116E-002
-0.112443575342701 3.387059706353458E-002 -0.315949038181076
1.70560714467922 1.05254993411566 -1.40347540715258
-3.01692045714204 3.14977498966352 -1.15013006988955
0.562708881002374 0.358881437523375 0.989950740386371
1.43618093675884 1.52198423719438 -1.58518602986012
1.29041693196106 -0.346007097365361 -8.157633799046955E-002
-0.673222941812035 3.41827154926532 0.990225950654380
-5.65604583869655 3.56340283095461 3.79036368865594
2.54658315807877 -1.77678449233575 -0.384285423781980
7.668057412506020E-002 1.69868952318616 0.293534154992644
0.257509304758852 0.518674627292861 0.372967938787921
-0.500555992324859 3.62481881528034 -0.540884818361836
0.729529142211915 -0.389429666143597 -1.59512169079319
3.21946208453724 -2.89027227531156 3.68820593298194
-0.993923582204270 1.13411839485860 -0.419881332364247
-0.718743725546551 -0.348869572126696 -0.264483659832709
-0.377647059528445 0.903919781155893 -0.137404790756814
-8.80890363817045 11.9309339024644 -3.12694871171792
1.25336401156803 -0.972324208817417 0.101296216840258
0.923420859858678 1.64540385316164 -2.74556435792167
-1.93661039150324 2.49768388349820 0.975110501280018
0.225973886165084 -0.568431775869451 0.282064694692375
-0.602384856094434 -2.32220196466819 -2.65854965889372
2.06894436306061 -0.866359787154466 0.649254485666327
2.165696170164464E-002 -2.14619727251741 -0.195479704462380
1.00393138518979 1.601910919551061E-002 -0.520616814440767
2.11760013419832 1.65833142395120 1.92199962170123
-1.91545841693687 2.51192317820068 0.240563172129776
8.633561822704570E-002 -9.291630947757289E-002 0.209905435919806
0.123309640888578 -2.27155309718542 -0.768633792995923
-0.768325896645622 -1.17523386073557 -7.130691273246646E-002
2.22777516055512 0.279860291813389 3.29382749746839
0.439815427302544 -0.343122807974152 -2.78087706592429
-1.06187814338977 -0.260518293233397 1.15292774591186
0.145512948873030 -9.500334079585218E-002 -0.872327715548339
-7.880192218988273E-002 -0.132243376023610 4.009042888106035E-002
-0.253904740536268 -0.370916169073258 0.342207052010812
0.648524647390151 -7.57838863123546 -3.91845549161225
3.681348934478798E-002 -2.75288585126109 -0.668601553723724
-0.184071389594957 0.595221575591967 -0.762826772260141
1.00593075941030 5.485631170979278E-002 -0.435285284751811
-0.104383759638095 2.05476736013920 1.85378391484969
5.59602711810727 -1.59273633094677 6.10903450505169
-4.118416492505516E-002 -2.55106628371047 -0.408125416266642
2.309569184417753E-003 -2.13716695507445 -0.640316853683122
-1.52974198149545 2.09280310572931 0.415683389725396
-1.22684203419247 2.47127501941025 -0.246107810314198
0.246832839806626 -0.143430258042263 -0.173594803460182
1.91339428491193 -2.35436622859633 2.30544948368239
1.26405642119192 0.300134035759187 0.819627395089361
4.36492786633428 1.05362662347835 2.63127853459441
-0.906362556539063 5.15249430311204 1.88862212838791
2.22956973947724 4.34346748083221 -1.38385305454691
-269.054047479591 461.764199591484 2149.48334922933
-1.62350460756593 2.61568832140586 -7.47649084706173
-3.22311222556987 4.13327036011266 -4.04399145845592
-1.42027559866709 -0.220747837391200 -0.575110226345754
-1.15215666244646 1.30638467277931 1.43995965068684
-1.21875248786005 1.41868923667923 -0.575443145681397
-0.732036096782711 -1.05375931066356 0.903270757297775
-6.639486247996119E-003 -1.05116188788795 1.32145612384113
-2.83136546898810 1.26412922386142 6.73304809902027
4.27105092605840 4.731120206788390E-002 0.257242305461222
0.308383933442854 1.01141910098960 -0.414655890411835
-0.307421595734594 0.747711427244791 -0.760823934125211
0.812605449400903 -3.822343600359204E-002 0.829608177059364
0.225260679746928 -0.456900061398444 -0.116938417551285
4.28943103292866 -4.79481741137283 3.60707292946107
-0.459137919622581 -0.498263613114476 -0.913281061819316
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-340.146297822974 -1205.53226297110 -142.659877728567
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
103.713752479210 -199.212819942584 -65.4525075289600
**************************************************
Configuration num. 437
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
3.01489468104580
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
11.8752430952267 -3.93037724482112 0.568889218655272
-6.012719290852492E-012 23.1766616495894 5.30885567983306
-8.875695867542305E-014 1.916497375435458E-013 16.8594274780362
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.99855106607875 4.39724973356413 17.7315272258739
4.10958239825246 1.55716766442960 7.86481763504546
2.84326359592369 10.2838192807872 19.4918898600720
10.0346952254907 16.8945202149368 13.7778869133840
2.12705625098366 16.7814205478112 6.01079789866959
3.65154747650830 -0.524267836681720 14.4755376769292
2.76021937904553 7.42482967552354 12.8430774419156
3.98836493688796 7.96785728399540 15.2422515250772
1.38399714405297 16.0290103664630 4.08874602887979
4.56843533031559 12.9901396133755 10.2532014004150
1.94025606376831 -0.421685216595755 2.45547990488723
4.20366376045476 19.4379543774789 9.53433051171582
1.43333596013507 14.3742047931359 11.8714488854330
4.54426972700332 16.4628637756700 19.0630160150384
1.42708693999458 21.3070895494236 15.4299980699071
4.01644044959257 20.3208005843824 17.6568717744864
6.17006649209980 -1.54411866097158 16.8169963263912
9.31587067464733 0.775533320830360 8.11053008719727
8.45406987328960 7.08458414857110 3.42368720514986
11.5209366163277 6.46176619960196 6.44019341887622
6.68815185385448 2.47383606460152 7.71929832088313
9.66748060824273 0.702018483536302 16.7465347360391
6.53601341978798 6.96408135620071 12.8328202106194
10.0716167652493 6.78455506628123 15.7250200208674
5.92379100673401 13.6030840369077 4.40538482158418
6.41942591317454 7.53787449344300 10.9764447986147
6.89593887818650 18.7181629900831 7.16866835562173
8.99977150989650 14.9273965128966 10.8852826758058
7.44384009532737 12.2784602712091 12.8004746646726
10.2827099391795 12.4720274205273 19.9047445467764
6.98404905371585 19.6111108041892 16.4294401450084
10.9197384150357 16.8917273471843 18.8901093512605
0.928724041946609 5.393093418042894E-003 1.10305425040296
4.29367328527718 2.76941286460256 6.66644420531628
1.64275536102820 5.80171979846678 3.62505379743338
4.84679821373776 12.2041484265322 8.40926368561885
5.88238228127137 5.57438119673997 4.62195052056529
2.48897117080453 8.93020030365965 5.88314545728776
2.67376516007238 1.08604672199620 8.99296546502726
10.6410062715908 -0.506680931571314 8.38769845153200
0.774259695293209 21.8042471490296 13.8879923868855
3.38167888848482 6.39503231822106 15.8430736086989
1.03128750241259 8.15916846834588 11.9666169687593
4.91475862088938 9.19070897307792 15.6542228479842
5.26222556564366 7.51950277667296 13.4385359967655
2.51322934743885 8.78390013244731 14.0313390712847
2.97010832956111 0.784771156350295 14.7381903214589
0.465854536500788 2.26664722919348 15.7265196553410
1.60662365846313 14.2471495602598 4.28032649742299
3.52357579068065 17.9440192928356 9.81974023981976
0.978644138300759 17.7754316855299 4.91656999194098
5.19368173101957 20.3152816741579 10.6540262169939
5.22730249154461 19.0846443060950 7.89685923389579
2.42734634922454 20.1109210868240 7.34084326421280
3.60835820815673 13.9781962208067 9.73293138451145
11.3278978915133 10.4473578175538 11.9564111309941
3.75452462901359 7.95635710863867 11.5895638168667
4.36460506741475 18.7102413780165 17.5614341691469
1.31114134139314 15.8793565083178 12.0978779436701
4.08085633736558 21.5517992553675 18.6667287620368
5.50695723749109 20.6912838033443 16.1921064932500
2.82828430982480 20.6085367182324 16.2264250081837
2.77303036330534 17.1581402989333 20.2725315841625
11.5860601840889 13.0806772811567 20.7526814677085
6.87397462412538 20.0138772168237 22.1567277295734
10.8870625951080 2.52944504588153 4.86397819865931
8.92019062523302 6.49122735139568 18.9003893052933
8.32878420295437 7.69013557639684 9.24417918106619
10.3916033675174 6.10327643839442 4.76064216414020
7.90800376102626 7.96210380345768 4.85365301785110
8.34054581369919 3.64237530203824 7.49083328041973
5.50387684832125 1.05476546043338 8.82551292997523
8.12615733273422 -0.846144962467422 10.3854887001382
0.459663199717860 6.84580533316116 14.1125165403105
6.83143604957522 6.09587564374025 11.5214429796868
10.4090728086869 11.1777582703442 18.9740928311974
2.12415466816645 11.8823354412816 12.3806124935101
7.88150255114285 7.74972264216828 14.7525069951357
9.57952073316910 -0.292062107494509 15.2999621323994
4.74186129282727 -0.927292567199537 15.7186607898018
6.36158495024532 12.3781244528109 3.62565337313125
9.44034182355441 15.5164258731533 9.18947333690020
7.25242092215766 17.4707742007176 5.89843792954684
9.97153886849570 18.0307543328055 10.9542835914945
9.96396383775035 18.3415838918884 6.07468460540917
7.65256251370425 17.8019967011277 8.34042008694411
11.0362573693159 16.1570606491479 10.4703282609127
6.11397688072960 13.2518243645598 10.4807637431362
7.68981251259973 10.6448381003409 12.0518564136867
10.6914040907666 15.1551158857624 18.7815708849153
8.07956188118137 17.0870592101072 18.2848958043845
9.97909542662103 18.0847674944221 19.6178135421802
11.5002960195665 17.2743918408517 16.7812209528768
8.83338238615545 18.8608886377489 15.7406428805086
9.43660342876974 13.7373556352244 19.9219775031445
5.70834153800062 15.0236177876416 20.0556764820762
4.40572815845812 17.2171624287964 13.8092199077973
10.5749207532673 1.94075386419929 14.9078873172101
9.67821661764906 18.2208566768272 20.4161874017432
11.3655996628665 18.2841154632668 18.9709266239238
11.5475118170676 11.8718537593519 17.1688478220117
8.45517053721028 9.88744023339718 14.8605854715995
3.24522228626391 21.0897396761483 21.8641512692758
9.21607666293898 10.0151994396639 16.1396255461992
3.51985059289665 8.24056051610894 3.27048273105157
5.02632384274708 -0.107416240437531 1.69335392914487
==================================================
Total energy (eV)
--------------------------------------------------
910.504636016212
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.315987815798270 0.201933846231046 -0.435857102030871
-0.998950644617072 -1.95353629538432 0.529186399342931
0.844144639973134 -2.11763227322483 0.872148690657617
0.253615094734522 0.394335875327284 0.336622190262544
-0.915078922985290 2.28700894737417 0.310538144414789
-0.710456638494843 -2.31617331469316 -2.79225926528689
-3.54448659898792 0.941644476354529 0.892507868236206
-1.17594650573142 -2.95571458210665 1.71265828095004
-1.46900805424906 -2.36035552710927 -3.68680467502966
2.87750392803663 -10.4635337688044 0.203863382066844
-0.295614235522985 -0.389199243060868 -1.24860125400412
1.74576253860594 -0.445466029885064 0.816338821518782
-0.662464605133380 -0.854235839350724 -1.900496705309651E-002
-0.343724531595844 -0.845899167363349 1.96640155434115
-1.92867317517946 0.866669941845994 -5.131925943597167E-002
3.11117924997523 -3.17601906822289 0.753461643205931
0.181498008316380 -1.72464478376765 1.07219231865939
3.05641417215951 -2.62987423161267 1.27323507940852
-0.699987744318507 2.69923103644206 3.94454661516168
-2.53443226769136 -0.408437215560287 -3.75052338847529
1.68086779082911 1.00703552398326 -0.308582769657797
0.676415633000058 -1.09087598205149 -3.21141237848737
6.43429134212268 -3.62911461312520 7.74622490387442
-1.72885917907238 0.393992556151327 -0.630073614365992
-0.183474591065366 3.00818389177731 0.109183996384106
5.640715137267280E-002 5.36255019451239 -7.14781348043654
-0.778002985701533 -1.35807611914451 -1.69360759450613
1.16341991852186 1.53507446510717 -1.90246579408860
0.713262352542179 -6.12705207655738 -3.33795364895664
1.25296217777830 -5.05075950325495 -4.91391071532703
-0.421831661140815 0.775134603350213 -0.645259635228725
-3.72364643232502 -4.67799471843473 1.47353161520374
1.11907704779843 -0.861919545886095 1.30803467849744
-1.08859916715402 0.932604743187569 2.03008425091517
0.138415408630404 -0.487538282942090 -0.587750719485650
-1.49476069126881 -0.437128029171698 -0.309226945150149
4.922603720004964E-002 -0.165701720416881 1.527366653672097E-002
-0.170624614446548 7.321950647707046E-002 -0.126444659921272
1.94875030478699 1.02080214937952 -1.69121986774144
-3.28004001755447 2.75053775051436 -1.17602003459883
-0.306335785576119 0.112354159596526 0.646110407912976
1.29829744409810 1.55839420559827 -1.65204729072618
1.33226580038563 -0.437796665679719 2.292759365773512E-002
-1.14445563319306 2.51336414879942 0.535701958315842
-4.56293776350582 3.36427197595820 3.61090029343285
2.64255170975117 -1.75293968934254 -0.519504598968962
-0.435065431594453 3.37345853371215 0.714634255117656
0.261875532398588 0.528104438022603 0.396366105885094
-0.457482001869278 3.57864284427213 -0.447199622314583
1.00089439138253 0.430673933273630 -1.62066652880738
3.43002639969985 -2.97703711503969 3.63876082693449
-1.14452302788237 0.746758671920253 -0.607075916797924
-0.689970126834669 -0.437392374581104 5.562037332042420E-002
-0.499115136346946 0.858724032229216 -0.137710332071631
-5.60784726616660 8.77861789787599 -2.10854022785982
1.14529435415520 -0.854210192210612 0.103308305940089
-0.398569573570508 1.23927642924569 -1.20892566091769
-1.84328941663687 1.64312289141909 0.473014101013523
6.435117229714447E-002 1.03678400391955 0.669029825526449
-1.31058734223800 0.708123547025474 -0.428669747031994
1.91429032596523 -0.798597285592957 0.775664065740420
-0.239936783954109 -1.90481478789683 -0.368711896213171
0.892348604384920 -6.129859065651833E-002 -0.471174979719638
1.94410212698701 1.45528444158800 1.92348413124955
-1.77650583319394 2.55307805514908 0.107828963152961
0.130667705860119 -5.290132498389020E-002 0.184544771971755
0.326771771668249 -2.32096896188413 -1.04093687258540
-0.584426438236288 -0.935807569999404 -0.109070624178703
2.45373865227693 0.310604186436526 3.24768137610763
0.500670311516007 -0.132942589189826 -2.75420250890371
-1.31687648704818 -0.482806824714326 1.20727481589938
-0.206778059016362 -0.234236381194637 -0.877366335378190
-4.753317676056189E-002 -0.201148925420204 6.230485444425332E-002
-0.717684290645973 -0.173064153799906 0.404144137100845
-5.640113547392322E-002 -5.41881891442851 -2.43093846177955
-0.716932192654302 -0.634070702066361 1.37659214931335
-0.247175205332082 0.631195030777218 -0.725376877151629
1.22062836248028 0.199463853260352 -0.558714982130960
5.753536167752515E-002 2.01719551112086 2.33700246123244
2.53581379044804 0.439186910481754 2.45766906544172
7.390183587338814E-002 -2.87934105653588 -0.792059246122930
-1.94655536208072 -0.428048437197154 1.43406567272816
-1.64562217194533 2.07647801258248 0.523435574301956
-2.03237858019182 0.964349383570000 0.242659233640094
0.147140809059963 -9.972439540714549E-002 1.199852661156137E-003
1.26492246533623 -1.62362186676676 1.59769627910001
2.74744797166132 -2.05653997845533 1.01969920367890
4.23278622819950 1.43307441914041 2.44607026946123
-1.05755263782380 5.86733575440027 2.97766635152591
2.63846682756022 4.18987663629469 -1.21346771087958
-0.495483545497438 -0.440721143270331 -0.390774758512846
4.19975053128617 -6.82541379441475 -13.8963210262451
1.38501102401671 0.590995016541992 -0.477024433960367
-1.27726411529872 -0.158484855902917 -0.531867080622129
-2.36530713095673 3.02022228627661 1.58713849841241
-1.18856005097263 1.30448512688675 -0.729293308647641
-7.923237018628172E-003 -4.186902927697524E-002 -1.046250695892130E-003
0.178855289577697 -0.828302093745432 0.772668521602015
-5.51461375585509 7.89905576517090 15.0378721407806
3.65464475196538 1.01211336575326 -1.53614761943609
-0.186448823649915 3.003149979688405E-002 0.156751325884297
1.56849756048621 9.909890582531935E-003 3.03815580902983
-0.114407211186572 -0.248446585629596 -0.505270336707258
-1.73877882067726 -0.189832897877216 -2.91222225196970
-0.752049715172472 2.09838251928687 -0.710281718192231
0.421686629877184 -1.00663249256801 -0.989479139600102
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-343.472876767081 -1160.09687457801 -413.033935990485
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
95.5511688725949 -240.534851748254 -34.3718004512477
**************************************************
Configuration num. 438
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
3.33935992221000
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
11.9479087564024 -3.88419762267302 0.443429236620058
-6.034198696514788E-012 23.2833009735902 5.12036264820751
-9.099440298574092E-014 1.957062487340379E-013 17.1502125218967
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.96537305012472 4.49528902602223 17.9473381968846
4.13700975843250 1.60641776419354 7.92412451915445
2.87663535941761 10.3647111480042 19.6601713700199
10.1325321639488 17.0602937418195 13.6727810601849
2.14704853970279 16.8710904385107 5.87007417229753
3.61909400308521 -0.515291723845194 14.6554656335269
2.78018667490361 7.46854718748544 12.9457221802913
3.99300353340750 8.02820486449117 15.3556355307119
1.38378398643106 16.1251906463425 3.94782508504982
4.59965800677663 13.0649290891758 10.2309294473282
1.93508404180445 -0.418496590769120 2.46044062512551
4.23941714548254 19.5558635137624 9.38984551491768
1.44253709915029 14.4515550154030 11.9003954412925
4.56561932033375 16.5667233540825 19.1507798197146
1.42993206353316 21.4072409170356 15.4152120615685
4.05704789114834 20.4146139807987 17.6625174394528
6.23169552223573 -1.52651707818256 17.0266029882193
9.37028122887595 0.792293601842827 8.10994108888357
8.53331090174544 7.18493352051829 3.28108639585949
11.6076367188958 6.55898467489813 6.30385407895809
6.75359856296956 2.51877178548096 7.70691370624074
9.72476806411329 0.755995171945885 16.8666269979349
6.53588164950222 7.01175484296815 12.8513997277785
10.1510536410695 6.87204757625120 15.7581508129121
5.92512308971032 13.7026397729930 4.24471044418671
6.38944368601963 7.55393548937306 10.9541569411100
6.92351253578525 18.8398775795608 6.96743434177232
9.21310256667338 14.1138308908986 8.97984068643574
7.47272165949742 12.3393673323271 12.7520859069916
10.3326283832785 12.6000558763000 19.9586730294693
6.99425844393957 19.7396869221181 16.3807058326822
10.9892973745445 17.0075488668446 18.8688623741877
0.912710559086753 -2.355103505813272E-002 1.10458317764915
4.33165289877788 2.79064836909103 6.71544425632947
1.65804567960239 5.85202771322828 3.60649018814314
4.87968642204495 12.3147806900937 8.34267312290997
5.90793065582626 5.61607159012618 4.54629484695342
2.48764135935972 8.97496949473723 5.84515016693536
2.67462562442741 1.10239165469904 9.11325819371812
10.6852225630514 -0.409228814579592 8.35325478527883
0.766809313719231 21.9122317343654 13.8641421881050
3.41363339666459 6.46089089595381 15.9764198052304
1.04836772514957 8.21238690975408 12.0604304401246
4.98296650543548 9.25713345162268 15.7539804168974
5.25989269860250 7.60168984039395 13.5031538412477
2.55246498910081 8.83500720444411 14.1388849698963
2.99471729204306 0.800256157339389 14.9192501247826
0.489439351187280 2.28123001386997 15.9709622784157
1.61917980200348 14.3473525031916 4.13922802720583
3.53902697222566 18.0316297334062 9.68620797807348
0.990985072041426 17.8462148430149 4.77766233832110
5.27282219516439 20.4402162562463 10.4881658075834
5.24242187369061 19.1963063357186 7.69230813070271
2.46401822023862 20.2295907844127 7.18814759121953
3.61566542749353 14.1150752239444 9.65934000398113
11.3954801762829 10.5336086785913 11.8592064648910
3.78239260255882 8.03355354083337 11.6203100394441
4.35545612754732 18.8762494662063 17.5886598351954
1.32671086208228 15.9350027048146 12.1132614481047
4.12843627589888 21.6266985498754 18.6506293496112
5.56389803119032 20.8112586233495 16.1609262611761
2.84919079135562 20.6852170976713 16.2168667625869
2.79711018046741 17.2659468161321 20.3932435663623
11.6770130888399 13.2242966787791 20.7678655075164
6.87614605020711 20.1603313051656 22.1828592542310
10.9998394125988 2.61137855235268 4.74462262074351
8.99392297170804 6.53923608333008 19.0552340184130
8.32952691434669 7.73468755779506 9.20068458473798
10.4173859821402 6.19678421464955 4.64352820754436
7.94621130103096 8.02076421988559 4.69627293247670
8.38491905532680 3.65282869963433 7.46141060063907
5.52919275247158 1.08144168656150 8.88602723542025
8.17169826844616 -0.808724562772901 10.4470254961233
0.466310194179951 6.92105557430401 14.2650031372092
6.87877315104757 6.06994693085093 11.5163798996773
10.4796352123045 11.2713906423702 19.0016025113154
2.16824741367453 11.9507150312920 12.4122441353313
7.92126353449897 7.88794875664873 14.7998788110944
9.62460112004551 -0.205738116088582 15.4550198240960
4.79563615350689 -0.968055855524991 15.9964247073469
6.40078527640097 12.4811644086985 3.46594174308568
9.47219869497554 15.6112232486355 8.99511070304474
7.31205164595012 17.6015453932683 5.69346051080310
10.0642624753408 18.1934406723459 10.7890041365976
10.0355526100433 18.4530205884625 5.80789763764937
7.70294345226669 17.9039569791564 8.16838745058144
11.1664877747611 16.4181230488276 10.3178830251076
6.16452338409484 13.3872010059442 10.4181816136076
7.79640939670790 10.7477752504643 12.0541832732682
10.7855465555474 15.2864546579590 18.7651788307896
7.57368730227748 18.2264732349808 5.60705929122036
10.0285491317751 18.2174745001899 19.5367863652999
11.5794778435845 17.4241911830209 16.6849692585003
8.86984948629444 19.0150174818066 15.6368570622684
9.55429578590972 13.8793813970024 19.9371402953901
5.72657315293392 15.1391932446691 20.1492452438640
7.93829120094439 16.9612029464974 12.2358425210689
11.2626814777511 2.09643090452444 15.1185276708476
9.41407182820049 18.8818483007944 20.7778059991964
11.7898605304382 18.7125886555630 17.6109874438440
11.8290481794012 11.8057912155211 16.8931684214711
8.80115294645068 8.85521034739707 14.8694933132923
3.56791581356630 18.8049742715356 21.3130563783090
8.77370475404956 10.3631559457550 15.2920099814430
6.13889988544811 17.5835181577974 14.9763109007726
5.20034050379664 -0.381263201036632 1.38786002964141
==================================================
Total energy (eV)
--------------------------------------------------
1024.67320965929
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.320955624782411 0.130849388690184 -0.346401632079268
-0.725680622254648 -2.12774518896417 1.09506622171741
7.609822210736464E-002 0.123403188498401 0.310036871130750
-1.80719578627067 0.409879674866317 -0.677012467875256
-0.520257854046492 2.32856351844998 0.752168026168889
3.17859341562295 -4.92854119446996 -2.01478976421981
-2.70070432224041 1.19715839973394 9.443388733889038E-002
-0.760355854366202 -2.26026756549543 1.94787100544521
-2.27139049603562 -1.98073370791305 -2.69460639431978
0.181679366624927 -7.49342330652674 -1.23125504801039
-0.584751300525054 -0.317761432750452 -1.22647010212834
1.52987313234784 -1.36330762782609 1.90046436506692
-0.406539372163072 -2.29250869685154 -0.296088369174816
0.442221014705425 -1.30884831718505 1.96540395467574
-1.45705301145115 0.778025316696436 -0.772751160375979
2.80444361070244 -1.83223822852833 0.179548106940953
1.566778343442060E-002 -2.20628678641490 1.57249970116992
3.01728795956425 -2.31647743121498 1.21899150284681
-0.640313193594952 2.11588365879075 3.39079754350162
-2.47547515114242 -0.406133118775901 -3.58870449059328
2.15100096673530 1.25663888339232 -0.393940764403043
0.290644636118492 -1.53854458918066 -3.15884072122573
5.07409472913548 -3.76524516961687 5.32422695791245
-1.35642018075348 0.350228586616576 -0.487410164442176
0.130676975268981 2.12434589684691 -0.689797827153076
0.312374557981904 3.13960498840080 -5.89824423703880
-7.00341484155514 12.7672184613080 15.8741224375978
0.810379853337282 -0.145426155441934 -0.764005300834688
1.03007944808172 -6.24591482238271 -3.13956935728344
1.82897915635784 -7.10062162110485 -5.95815732800084
-1.40708703542257 7.070787068667160E-002 -1.91434241956731
-3.63779945775226 -2.25909365976799 1.23700178415625
1.24640222184279 -0.801454003077214 1.42856355894132
-1.19235768622291 1.27727963479684 1.51274151345035
0.110519414154609 -0.465524530158587 -0.563492756530531
-1.48931627391295 -0.343015624950014 -0.166841692311210
4.996508423931621E-002 -0.205493603441254 1.185891314004413E-002
-0.202127110081013 -1.866508996773019E-002 -0.199396386928505
2.01010116305979 0.895796686133376 -1.83419567960971
-3.30387599093990 2.22281436573699 -1.12547278003688
0.367170138936251 0.268074448371669 1.24677474220134
1.24670096282842 1.56763740301265 -1.65886964221582
1.35103891366621 -0.531328838070849 0.176653985217359
-1.56359276377928 1.70031926178212 0.171907643995212
-2.88194677021278 2.78934670672878 3.13738166980555
2.64863115553364 -1.76164655044698 -0.708165165766312
-1.20701940794476 4.35385447130058 1.05085416529921
0.233338994758010 0.498206118952542 0.365735305880953
-6.581396365934632E-002 3.45483108676200 -0.818752292856486
0.913501572382989 1.12214799533279 -1.63436108433099
2.88390287837248 -2.84492822224977 3.34943842825451
-1.47668574983137 0.548690046152163 -1.26816727067968
-5.219014109193847E-002 0.507132161724976 -0.118845426255447
-0.425414807381842 0.938764803115996 -0.278434599651666
-2.18446310285621 5.42695439782253 -0.577243073292367
1.03334608540027 -0.730282397866218 0.108620658066186
-1.23830648629340 0.944648826584039 -0.144516085738396
-1.32208764419356 -0.477649798639977 3.539342738930817E-002
-8.053897125356456E-002 2.25133397603644 0.931951275445390
-1.99527789888651 2.69570671458076 0.860657648324532
1.97901366782768 -1.06416209191223 1.20652794703903
-0.160802018333770 -1.55401215348522 -0.363212714259719
1.69702128232622 0.294871063995069 -0.459589536647251
1.74118956503078 1.13360007668561 1.66491608665483
-2.48832230259992 4.07414296059437 -1.03929707772668
9.263974310031037E-002 -2.453411180999417E-002 0.166298545351012
0.220608288709918 -2.03756694881480 -0.504397471323143
-0.312996379774564 -0.726142519073607 -0.199053670195295
2.46299569275082 0.313385996676849 3.05246035662165
0.518022901576177 0.130474320238796 -2.67282264909433
-1.62668165225439 -0.703514441706526 1.20493636621512
-0.598201680263661 -0.345181518326191 -0.838025077005210
7.095039320295742E-003 -0.331745613028168 0.174470889664487
-2.27293486742153 -0.397161406248709 1.20023193918597
-0.955946388986959 -2.54832785759554 -0.961458588014419
-0.760857413396502 0.573267156867380 2.36659200017085
-0.317091703152295 0.595834655601336 -0.677981678289482
3.18611099194478 0.122389928514969 -0.433001803188717
0.192731518660986 1.88941451323445 2.87141856881171
-0.149045503039952 1.33812103334732 0.121141824853538
-2.653813249908844E-002 -2.17981794664359 -8.244654013701437E-002
-0.904575287756993 -8.936844137183270E-002 0.612561887998233
-203.998620255857 -515.678476464511 55.3461933989824
-1.99966233579418 1.29035555881180 0.171132153381943
4.955506596571651E-004 -0.589627651892275 -0.241299809596567
0.786090496071215 -1.30676407680316 -1.48154947007186
2.25798613963707 -0.735621335892516 0.332851844054303
3.41090572352339 1.84068799009791 2.20277904230760
-1.33023512248046 5.90921441402698 2.71702670096538
2.07521846829604 4.41143807053131 -0.922520002445534
209.279345401423 500.907223226316 -68.4063505835990
0.439092762758891 0.141534962819154 2.15081817098987
1.48048951179768 2.81895785668195 1.99630383064742
-1.29907410570784 5.697822563204514E-003 -5.778529093119421E-002
-2.95248228884396 3.99789129301156 2.02487529895045
-1.57665868190324 2.04567283459816 -0.871096179571871
1.47874427230574 -0.110807339682527 1.03460348591571
1.93795267572434 -6.284541869010081E-002 -0.781735090626095
2.08667406615538 -0.125722480703100 -3.25448630131343
-0.626961028089659 -3.08942525700099 -1.71612025445901
-7.419451793508071E-002 -5.541439145786424E-003 7.153755406464730E-002
-2.50312823198992 1.06019663628600 0.506039861119189
-0.721670774014315 -0.925464022171185 -0.478876423943590
3.830998961040415E-002 -1.59640627736013 -0.328112081128805
0.618827476409918 0.796489322772243 0.724678453778598
0.939372975370767 -1.16923751004836 -1.28179598025718
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-339.360584339792 -1059.78228607106 -428.626995748394
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
137.056313506472 -244.439025715874 -36.9056171775273
**************************************************
Configuration num. 439
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
3.33935992221000
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
12.0158843761733 -3.83769743863042 0.312061794888168
-6.062336700755782E-012 23.3883730648125 4.92971635469678
-9.310914289144902E-014 1.980044915186156E-013 17.4805032314910
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.93342671932712 4.58317301878374 18.1956696568442
4.15998716491583 1.65175232703326 7.99961242249942
2.90350360949525 10.4444586194837 19.8702575499683
10.2199856942689 17.2185408457518 13.5792462636197
2.16235329964867 16.9628906057070 5.72868895867208
3.59005545156285 -0.514178717432540 14.8631652902084
2.79932180470062 7.51427527079471 13.0777827971449
3.99760520598542 8.08382473874096 15.4991292530104
1.38368296286600 16.2145382059012 3.79313735019417
4.62985150067484 13.1276931018374 10.2173060661489
1.93448251563883 -0.407869315749390 2.46977263050423
4.27247202397811 19.6706852659071 9.25695201409563
1.45289983504387 14.5241157905790 11.9464685817843
4.58485388858338 16.6591491906197 19.2666505446793
1.42359639088288 21.5071311008748 15.4204453365188
4.10168870204718 20.5118891480987 17.7000081182551
6.28891745824813 -1.51134168650899 17.2755321401435
9.42725967748735 0.806230046943335 8.12141716907207
8.61222610892253 7.28655474600420 3.13245182739299
11.6895524244852 6.65969453578457 6.16528333161250
6.82918761759166 2.56100420419487 7.70856989986684
9.78323170156129 0.800845612820140 17.0134017379481
6.54064308249695 7.05849741114741 12.8976292945326
10.2169100333485 6.96011066210683 15.8172340582164
5.92843496807583 13.8007202480517 4.08387405935297
6.36815318246974 7.58449748418427 10.9454436255002
6.94390184363585 18.9785795796116 6.77734200718652
9.39205454232151 13.3668078520329 7.24750064993852
7.49957314662190 12.3942742547253 12.7208229320362
10.3807327666238 12.7162693661885 20.0330172687459
7.00428861761453 19.8645868318409 16.3468610700899
11.0471874561117 17.1268285685491 18.8654241935941
0.900462609912490 -4.453522932773847E-002 1.11858643888976
4.36895270116272 2.81213522659293 6.77577693736388
1.68089880998519 5.90216190255271 3.58594835999963
4.90800082757392 12.4105391596405 8.28836671565213
5.93876408127545 5.65435058454850 4.47651106398843
2.47885501602838 9.01966874997935 5.80017844312288
2.67105030361700 1.11920381711238 9.25437757912376
10.7202131543144 -0.313645500921806 8.33605858340254
0.763539634701224 22.0248844412228 13.8678489148074
3.44189121869098 6.53292823708903 16.1351355006120
1.05952652368298 8.25741203658408 12.1771637854082
5.04209271851331 9.33146178110308 15.8836667244038
5.25840989119173 7.69540403495770 13.5977379662148
2.58552779231547 8.87920935354088 14.2712741079552
3.02062112650816 0.821521619874116 15.1398765394640
0.511700956664735 2.29338483412776 16.2482161611912
1.63782464603421 14.4511224355238 4.00078149743350
3.55268586613894 18.1192496154574 9.56520790571490
1.02134701882150 17.9058806977787 4.64822728115147
5.34426191821460 20.5599844051966 10.3350856222018
5.25675551147327 19.3134356595011 7.48892319872543
2.49626951697045 20.3472933866605 7.03110270778891
3.61946401240862 14.2636992569699 9.59262599119842
11.4593534434907 10.6252477975199 11.7830072358940
3.80896307471978 8.11472920153930 11.6711045375953
4.34748766932788 19.0414075245162 17.6395489912734
1.34218543120088 15.9959745375082 12.1421863416608
4.16558920496197 21.7082434276424 18.6628670372393
5.62117273161676 20.9288483466773 16.1460191632243
2.87200158306801 20.7601620482349 16.2262366828009
2.83002188261524 17.3774227934517 20.5471406801268
11.7667364110690 13.3664906695613 20.8173276602568
6.86970130143747 20.3153448296876 22.2350971370086
11.1045343152231 2.68828794123629 4.62104577331589
9.06976133248472 6.59113852429776 19.2402451347086
8.33777977852433 7.77922052531356 9.17132118480867
10.4529359947355 6.29031979746794 4.52644364729587
7.98223529656504 8.08437910190532 4.53891746836580
8.41520258209062 3.67493774459117 7.45237115919643
5.55064614096807 1.10810522896203 8.96411938905337
8.21230887541462 -0.776298618277033 10.5343145606566
0.467089577075080 6.99865685790063 14.4495899210631
6.92693336592110 6.04424123212405 11.5338259330677
10.5455983247367 11.3635783236119 19.0576246518223
2.20441216715242 12.0233130284616 12.4578289103065
7.95683622522216 8.01719129270321 14.8680551995030
9.66854367369770 -0.121311205015422 15.6394041306212
4.84735679777391 -0.996288502878086 16.3040794516737
6.43255783489240 12.5826341581228 3.29493214126408
9.50519379795205 15.7046686919809 8.81221322494846
6.90369623648850 16.5502947703667 5.61380714801196
10.1458281719489 18.3561225122880 10.6196359493181
10.1024035752453 18.5579217530014 5.53255770840387
7.75043111909720 18.0022694233648 8.00353960690018
11.2926645591137 16.6667823902217 10.1764244005647
6.21898435507095 13.5164270679500 10.3627274792437
7.89221613524859 10.8639194101668 12.0647360416542
10.8794804046399 15.4175081136887 18.7785001080600
7.66360306657974 20.4684809104272 9.19410672232547
10.0702073777304 18.3488334218933 19.4882308068621
11.6578007771027 17.5767097089347 16.6031441255590
8.89100501300955 19.1613056025079 15.5595221410158
9.65762170047698 14.0369207332361 19.9893071176920
5.73721570814421 15.2610494048170 20.2715653214798
11.1491014432835 16.7529718855026 10.8068806898906
11.9400841493386 2.27555501279779 15.2872025624911
9.26772191890830 19.5032195829687 21.0167420439052
0.118107718189669 22.8698538167101 15.9920324519795
2.965990446319374E-002 15.5870310040863 16.3352907276300
9.01475245308473 7.96927215978314 14.9175552518370
3.85987677322833 16.6881792329429 20.8823196711172
8.39016863382683 10.6243050132653 14.5366682424708
8.17266910595685 2.45454151394526 7.54075002918780
5.36915851992101 -0.691686661214737 1.06061163211555
==================================================
Total energy (eV)
--------------------------------------------------
978.868855377183
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.324239303127042 3.139735056604397E-002 -0.286961194705977
-0.222098754792086 -2.09382742750494 1.53183757683272
6.626593657471934E-002 0.131608570605547 0.268100092915387
0.503150815395934 0.649835258784459 0.403784052087150
-0.728901020494773 1.71855850104235 1.10609392471718
3.97407284787281 -5.75912468860026 -1.72613948324159
-2.26491901591923 1.33997640968227 -0.386636816255719
-0.340953212291338 -1.51658100017195 2.11811545444848
-2.48052715951411 -1.92462896892669 -2.50037351726645
-1.37433987863334 -4.65362786883849 -2.34949270235544
-0.733050371412329 -0.334538221141694 -1.18110812929223
1.41167582372121 -1.19111932691289 1.03970363575027
-0.217936826828699 -3.25710059214211 -0.484334120442498
1.52666551634516 -1.76070744203824 0.402361338745467
-0.729035426987146 0.812022400385925 0.202651343295115
1.08205773666829 0.634134290055074 -0.202790836579667
-1.77557107219506 -2.68954865021615 2.28647851572188
3.01156101327216 -2.59462546692418 1.33877622965541
-0.631181073554552 1.49854807318761 2.81265114614732
-2.51159392498231 -0.419681297373060 -3.52360455839019
-4.44101637079907 1.78932387908443 0.354818979526481
-3.122645155819056E-002 -1.15735649064839 -2.63552036526385
3.39068864156262 -3.25678235256554 3.25870686637739
0.219992804038947 -0.548931308434975 0.272767992803358
0.803554397406085 1.87040941815407 -0.981978708688555
0.423967033445669 1.62397661637146 -4.13827356510700
-0.830818502026524 -1.28313768253722 1.13881231369928
-4.460918660476360E-002 1.58633677780635 1.14461195726448
1.67238871978812 -6.03041614630846 -2.31357129007315
2.05415971069326 -6.47106823215677 -5.99802130380352
-0.390102462512779 0.902787978692336 -0.747679792321562
-4.20087093411004 -2.42106647730864 1.31172538269143
1.31049284481170 -0.608994635044354 1.39341050934760
-1.32162994229319 1.54649127631832 1.03195917636746
0.112727355234809 -0.379583303121981 -0.494725338710402
-1.48572590420622 -0.238137390325599 0.103370337583342
4.779182805137580E-002 -0.212236340524013 1.243628128438285E-002
-0.249873290261685 -4.694870929151111E-003 -0.162749618355073
1.63570133022577 0.686064687913989 -1.74729943018773
-2.94783873560258 1.52609733551700 -0.987546523493790
-0.617781830496743 0.420537555234784 0.146164121426433
1.21032813997384 1.43663970580811 -1.65204701668954
1.39220966413849 -0.516811083829679 0.357024496107373
-2.02236548956552 0.932091001566284 -0.143663870054542
-1.26653063127237 2.02150388269472 2.59888815989308
2.69185722134678 -1.69348916099705 -0.916308132334782
-1.05033018480184 4.33865826233210 1.06347666708026
0.211170920087266 0.514354583880820 0.365918059705718
-2.539655322536200E-002 3.13732307902784 -0.780934913417923
1.41533766304890 1.49007618470941 -1.56485445746571
3.03914859772842 -2.36927241777136 2.53227445958710
-1.85196034558097 0.156016832364299 -0.601798391030664
-0.907302375695249 -0.248426837457061 0.552451830548657
-0.555803907375749 0.935348066538707 -0.311057186321678
0.314489571172892 2.78445976312597 0.667807265523729
0.987096535235892 -0.614970638988105 9.954260032918208E-002
-1.59185253885594 0.710395624068846 0.514964591027795
-0.331758102557921 -4.21800933841562 -0.646801297981717
-0.168195362607730 3.05456970465367 1.15717177571076
-2.14407496527806 4.44089289755670 1.84405631754847
1.49963316751343 -0.815652653373102 0.913868819855454
-0.115924238268957 -1.09245325187386 -8.802310613222197E-002
1.70194975477265 1.59404202219389 1.56984934613835
1.35887573170602 0.554011317961725 1.50804559926418
-0.479373402425010 2.88775057349032 -1.10445488664023
6.622096845714162E-002 -1.760420137067832E-002 0.188726004747880
9.572884392592486E-002 -1.63008762383139 1.843733815414611E-002
-4.404703224946058E-002 -0.474498234880065 -4.468324267187462E-002
2.50814088430925 0.391973345521058 2.94166626198222
0.582007707342463 0.356188840765145 -2.64575334570356
-4.38368532253266 -4.46074636882399 3.64673278535904
-0.746407755267903 -0.302356286632935 -0.862055670799944
2.626224913958305E-002 -0.409591162657726 0.206078215801650
-2.12433095333504 0.379809532257268 2.38611435250366
-1.50339689499214 -0.794480330221826 0.123025533814644
-0.873841084877810 1.19243541305183 2.78589968827661
-0.382918992953243 0.590042494768817 -0.632306848826271
-4.93189759327759 1.80969500908304 -0.911983654400327
0.200061883673963 1.15063058077985 2.63664645219876
-0.654043005184705 2.03777614232338 -1.03747674411066
-0.554188475600089 -1.72246387710590 0.264448622349235
-0.317764557301577 -1.30494823557918 -1.19143911258050
-0.129148067675183 0.345566967736927 0.223799167095702
-0.632142876219022 1.712314928726690E-002 0.203079277080313
-0.166499295013967 -7.839627802983253E-002 -0.100478961006966
0.650228679012502 -0.601038763284775 0.472288189083449
18.6127796242170 -15.0095906171974 -81.9194535238197
2.61815166145670 1.81857342539512 1.81761288713054
-1.81096966934343 5.44675688578710 1.99565807054032
2.02318975407575 4.30298668199735 -0.974802402845208
0.203826381959582 7.298150286274176E-002 -1.26293473486676
1.80106461271120 0.195011481567919 0.395652234355900
2.00254101885068 2.40183889271048 -0.865728863038530
-0.964070236302205 -0.212872530224813 -0.426019815611224
-2.66336135632706 3.10021133268165 1.98713178096397
-2.01074929153662 1.71233314133359 -0.645267085049184
-17.7510943559732 14.8319402020157 82.1386503792196
2.20589655530023 -0.186473053200816 -2.43054795505181
0.964655043166313 -0.530330343229343 -1.44728737560235
-1.17034640788912 -2.69063925713972 1.27057487039211
-4.278170633544980E-002 -6.873663912650105E-002 3.141992105117233E-002
4.25186914691771 -0.848398346359896 -0.389803771319526
-1.24199921452105 -1.39344041777397 -0.913626256235725
-0.222352491408862 -0.497428590483036 0.148352209227177
8.98200915942552 3.79471100206992 -3.87025760801018
1.47975325404765 -0.820931342988830 -1.12067759893056
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-346.084016664881 -1121.87077741721 -416.629501814535
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
86.6279201060177 -210.701747650813 -27.8930896949972
**************************************************
Configuration num. 440
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
4.09599059722555
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
12.0788673620738 -3.79131479921378 0.180035431980764
-6.082946593882234E-012 23.4914557345524 4.74230267587586
-9.464271725938925E-014 2.006711848898102E-013 17.8382267067522
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.90053445835684 4.66817138717401 18.4687090765097
4.17986946517209 1.69258403906454 8.08728960975215
2.93040202586650 10.5230743074914 20.1083692694695
10.2970813825051 17.3735303906781 13.5030146440182
2.17536434988294 17.0501521259232 5.60035173688914
3.57291912454101 -0.510507333704782 15.0944785655258
2.81785858848164 7.56398387434547 13.2290012980097
4.00392922458227 8.13696600654342 15.6608192952764
1.37904216208484 16.2966701020839 3.63081390950746
4.66408641968963 13.1844359343468 10.2085912399294
1.93681589447302 -0.398956606554418 2.48591693993270
4.30485928326841 19.7846513243765 9.13370545451945
1.46311332596632 14.5899049236386 12.0055892684058
4.60256989532951 16.7519047240407 19.4084103308897
1.41094314783934 21.6093290071223 15.4449191796569
4.14215204337770 20.6086970420070 17.7494254267938
6.33376696401998 -1.49485070101681 17.5549801862455
9.48528190351450 0.813028017188934 8.14259577740331
8.68161029501483 7.38822373921490 2.98802721698567
11.7579124618674 6.75785990932112 6.02632897082106
6.89133560134900 2.59973764862097 7.72398464624570
9.83559233528907 0.846312296671796 17.1785373582078
6.54325704737142 7.10278937044098 12.9713402368295
10.2835208784087 7.04334167036603 15.8967699421170
5.93200213641897 13.8970481687818 3.92755650685883
6.35117307084148 7.62651550645970 10.9488792054303
6.96392657659669 19.1136467235990 6.59172352404107
9.53928578954365 12.6865432572408 5.68143585374890
7.52705625381476 12.4430450477714 12.6986178497296
10.4275748127940 12.8228923200436 20.1244747041896
7.01734222990860 19.9898097792296 16.3356340336104
11.0989200757652 17.2367626074183 18.8859485096807
0.899476843478885 -5.804365922945844E-002 1.13529113201278
4.39794705967227 2.83549910972724 6.83290817687326
1.69917791184965 5.95236375394395 3.57113980009554
4.92278529035679 12.4987065433996 8.23849333617049
5.96606457010019 5.69083394135814 4.41253419184135
2.47223787650965 9.06268619486026 5.76839745231683
2.67295644895175 1.12864053632564 9.41154225291886
10.7447455216686 -0.213661427938825 8.32634300946323
0.759339551713968 22.1277555931168 13.8909663308668
3.46665706580784 6.59769089180043 16.3084192843091
1.06801186756319 8.29719315327368 12.3166668554786
5.09573966271368 9.40510356970416 16.0331283494864
5.25400243005807 7.78159547728655 13.7115207301481
2.62125368198626 8.92002685259280 14.4200334679545
3.03820758362097 0.855743570601304 15.3848699819505
0.536202109522924 2.30056476049645 16.5424649915655
1.66606407265489 14.5495452137584 3.85513620805771
3.57129763375118 18.2057189496636 9.45804496347207
1.06030282272727 17.9649828497889 4.52441140048280
5.40047237223853 20.6853145638533 10.1918371256710
5.27721936578588 19.4275250581375 7.29302129441743
2.51654707700665 20.4714065722242 6.88832295799342
3.61927387197718 14.4112155889114 9.54174413868897
11.5171309988288 10.7215414067789 11.7149013955370
3.82950183059582 8.19721374178652 11.7380376256337
4.33868902727236 19.1839862089344 17.7085295812509
1.35334879862280 16.0653008184216 12.1844671994031
4.19505852676660 21.8106450826297 18.6983300737550
5.67164641375112 21.0427359359450 16.1570154786543
2.88776364970702 20.8377858719719 16.2500862285512
2.86729947244094 17.4885257811175 20.7302088991908
11.8502479278824 13.5053838600216 20.8949256270284
6.86713992011288 20.4775175788743 22.3077410746504
11.2014031196766 2.76727193023139 4.50302507479917
9.13601556214585 6.64138534985564 19.4469920513925
8.34039854470836 7.81126321728453 9.15415636296349
10.4986939587059 6.38752741014019 4.41798258715938
8.02199064101768 8.14246845395119 4.38225037755315
8.42613308917795 3.69287602045126 7.45491181528571
5.56931521026119 1.13508733428356 9.05191417688603
8.24990106313096 -0.749262377983929 10.6340572918861
0.471692534478417 7.06561640961166 14.6592594920907
6.96821896499547 6.02336493551558 11.5703809611250
10.6024787653445 11.4624556126573 19.1445713057278
2.23296047257815 12.0967309829764 12.5234141272864
7.98040884946760 8.14083038920507 14.9472672548303
9.71361379708294 -3.791666454195620E-002 15.8569608745074
4.89465103798086 -1.02523808373980 16.6367595010879
6.47121564172208 12.6774462285449 3.12254005370915
9.53377492762182 15.7926304159499 8.64102286731394
6.54259073019483 15.6124942197351 5.55060155086746
10.2168925333363 18.5106033817815 10.4530336111343
10.1644163642988 18.6668274331785 5.25696169360883
7.80109531614993 18.0997576081761 7.85230754631964
11.4438598379354 16.8629754786375 9.85977172485147
6.27549031460638 13.6442396144511 10.3263425753073
7.97545273315414 10.9886055624355 12.0897796574416
10.9727046550785 15.5580853583009 18.8082361267839
7.78629789418712 -0.935662146656894 7.65989792023901
10.1071172751734 18.4778969317580 19.4688040559022
11.7281583732258 17.7268786716481 16.5395119366813
8.90759650818239 19.3020866532076 15.5052133286182
9.74945504888544 14.1986347098354 20.0611961804156
5.75134971490974 15.3856276918009 20.4167101819915
1.33296520119909 20.9173544140075 12.3074437101668
0.565349612803786 6.23291678437471 15.2094457739561
9.15514993703888 20.0375755346907 21.1787537899370
0.294588932864811 23.0433305669772 15.0000205204124
0.142288471706389 15.4709883217101 16.2633246103746
9.37114321886287 7.14197910716462 14.9864600607395
4.10515724292443 14.7079956736994 20.5256766389216
8.02757580341211 10.8255590461352 13.8754409164855
10.0127603107192 9.78131638499422 7.53655764398878
5.59007260031202 -0.982728454402345 0.726479423127309
==================================================
Total energy (eV)
--------------------------------------------------
1009.87787502603
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.283662149849307 -5.087407413920656E-002 -0.215861390900306
3.138271348781502E-002 -1.56690480252362 1.18179944111943
2.031675036219370E-002 0.154919338041573 0.190918359403334
0.454655447424852 0.206732694925908 0.477081782008746
-0.512557004031081 1.19999483288341 0.231507281555795
3.34842856856411 -4.73454574846478 -1.64475348035121
-2.16844738549436 1.36854478231299 -0.482102395275614
4.411135217019919E-002 -0.942432187120012 2.29437975601911
-1.02030484711209 -1.31964432357723 -2.44168288318912
-1.54059492240754 -2.78829960751720 -2.94932104759412
-0.679446919234467 -0.334760925777106 -1.10580214370442
1.54818100885967 -1.51221571959920 1.70442863409431
-0.129354142347792 -3.22109730373226 -0.511117532414018
-0.447722984242262 -1.35584628103704 2.04354176916816
-1.00910356649854 0.136212644784271 2.27307792586349
-0.175099838516274 4.74212402893122 0.193253952480281
0.862433447152152 -4.64868346750645 -1.08325907550351
-0.325298632787277 -0.337489449322947 0.911990543075580
-0.511881099292006 0.636703840212444 1.86375337373417
-2.67250647336059 -0.229153283520409 -3.29443361356044
3.21629665525081 1.53633122142407 -0.673722696079491
-3.104769762913235E-002 0.190607074903138 -1.25623957728438
2.62273856615939 -2.97865784912324 2.38027869060563
4.63473276037248 -0.293718449683211 5.38319589817314
1.20257794310531 1.72702987845932 -1.42853861772032
0.870663943577864 0.242822843434113 -3.03327369387374
-0.616972010109656 -0.835329268183317 1.30833155220139
4.006758854461813E-004 -0.693409348030221 -7.978541859357735E-002
1.73936055460916 -4.34964282912359 -1.40053747192172
1.72301215379042 -5.19862329918542 -4.54286741315564
-0.144492317704949 0.701210467703239 -0.736484433078214
-4.27961441113761 -2.30232567851407 1.00626393484578
1.29059329694066 -0.469002900448788 1.29393211725894
-1.16096684465694 1.55839565520296 0.569512568449292
0.116856663958296 -0.316603578445706 -0.434978348563791
-1.50817815365248 -7.783227485157371E-002 0.346267346525390
6.524818842072383E-002 -0.226479035876848 2.498371017256485E-005
-0.251233043126463 1.311991284726118E-002 -8.873787255199851E-002
1.47163680907417 0.132023341983375 -1.52225440270992
-1.08378736907799 -0.523689796061918 -1.00475815820191
-1.08364552133489 0.342884780218809 -3.514480504113155E-002
1.12932689785651 1.32224392898940 -1.65423049916652
1.46743589473773 -0.441382845971039 0.438249744041587
-2.40692625092465 0.363238262611602 -0.394176914611039
-0.288199902059409 1.36179421576113 1.62048634070705
2.59170442571576 -1.57470004444150 -1.11806068759381
-0.350463537360458 3.06201715931737 0.792315714914916
0.165946714400240 0.496023224826042 0.371470386700864
-0.355539159251629 2.71348327403363 -0.552403527690579
1.30887065823492 1.74936433381631 -1.66720397283274
2.65575764180331 -1.83030928117204 2.27767490610581
-1.89628698315467 -5.623027270299966E-003 -1.21953397310004
-0.437816606415995 -0.141687125319532 0.516130728039485
-0.512989455908953 0.971954274858163 -0.305036700866323
1.59062313615467 1.19319516699818 1.35257025939135
0.961182830788873 -0.524134486418058 0.116152483419688
-1.61049175530931 0.561613082367595 0.840048474239018
0.581558048122526 -8.47152241534976 -1.24903950556708
-0.219958732045653 2.88701674752308 1.20094411210963
-2.09992295332483 4.89614367950369 2.20576226468815
1.21813387590485 -0.551232042814488 0.934249761367104
-0.312768014185431 -0.843004440521568 -0.335453433494951
0.595608442519040 -0.627270395980350 -0.104993821449940
1.19303711302153 8.507584024630337E-002 1.17427185770838
0.442319182956770 1.52498671649639 -1.76494748574315
6.852936824660147E-002 -1.933469798117575E-002 0.178088007391121
-0.105437175464652 -1.11876000613902 0.765418928842629
-0.314631781856188 -0.850210016316985 -0.373153397737844
2.54531524936821 0.327677547976964 2.76485973941927
0.613121350231999 0.683693444279161 -2.49253920170213
-2.02512290323853 -0.692504054749660 1.40081298281932
-1.04814778146074 -0.631333927238206 -0.463985882284851
7.814943320880528E-002 -0.455915000751755 0.289486434364737
-0.407169750402786 4.14582497906614 2.63935707075531
-2.08730800511272 1.19194306033988 0.376868297171581
-0.864720623007307 1.71263487753015 2.72132859454176
-0.402360765088106 0.614200090543368 -0.581830923521749
-0.456450079906896 0.458349387289378 -0.150281635780555
0.106718713883109 -0.525749119095730 1.17294427188920
-1.25735187250480 2.13027394999473 -1.86700801225958
-0.565359749969613 -1.02436641308354 1.19765049732067
0.237142881669557 -0.117014036961259 7.723950680381099E-002
-0.710046625573685 -0.439667611008622 -0.748888494848393
-1.34648460914639 0.291586166032087 0.229995542711060
-0.152342503389371 -4.393162651805536E-002 -9.317303103252346E-002
4.776465155740389E-002 -0.355787468063591 -0.813582767907004
0.873439517007548 -0.141992210216318 -8.832717688253377E-003
1.55338908034023 1.54176556732788 1.57817177537670
-1.89408016423806 3.71714790882476 1.34072979383770
2.08276081216115 3.68090573441545 -1.03941035192649
0.836741971601217 0.822479876819281 -5.026529784653627E-002
2.21941808206793 0.361511543821996 -0.128647463882214
1.11104479423542 0.264542288569738 -6.082749642394263E-002
-0.922727902797641 -0.165831856112154 -0.361960578321508
-2.07914759321016 1.81054349727726 1.49038085942458
-1.25147744344916 2.35459811524081 -0.155880837905417
-0.769642327296208 0.292123135257254 1.04607510572082
0.653909015031424 -3.67982223232414 -2.69533131526172
0.507659929989529 -0.323543593688032 -0.769148291935444
1.43927050964512 -0.490789680503067 -1.65281553815056
-3.283079162177328E-002 -0.100176781399688 -2.430523597349046E-002
-4.56979476833035 -0.255487755406810 -5.98616474168871
0.211267107302146 -0.565646362574496 -0.366872780882247
-0.186989380136428 0.245606715743158 -0.129944999839664
-9.042612758289408E-002 0.552595529258564 -0.437944635405603
-1.49475254095926 2.25018658382292 3.61991036821817
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-350.430063236193 -1086.54080813063 -440.701778171806
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
84.4257099322689 -194.786530160516 -17.1589580881508
**************************************************
Configuration num. 441
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
4.49110066306242
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
12.1359669968833 -3.74498458042962 4.846711927971376E-002
-6.111966401108941E-012 23.5914003535945 4.56077997485101
-9.568119058406727E-014 1.981948189430527E-013 18.2137874175147
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.87926632449161 4.74771673438551 18.7629688069082
4.20030586860388 1.72716684717352 8.18257957411446
2.95849871327661 10.5988605833385 20.3649202853634
10.3607569858376 17.5229919472738 13.4363789107609
2.18552389774657 17.1431774723464 5.47934717191977
3.56407278096301 -0.518896538167484 15.3398044507165
2.82850526299320 7.61660173702772 13.3884230057640
4.00739621090993 8.19008515117503 15.8364136540608
1.37319023201668 16.3725717977934 3.47374140598889
4.69672038710952 13.2405007982619 10.2090420040428
1.93915769653196 -0.386028729644914 2.49922879407573
4.32783007065444 19.8938814655094 9.01938524029576
1.47031347824305 14.6495339797179 12.0766659857717
4.61588006699119 16.8441989456915 19.5729494182357
1.40180160676070 21.7107680317858 15.4943313742962
4.17886550058648 20.7144883845032 17.8163942373594
6.37396745363349 -1.48258398315182 17.8516251604859
9.54269181907835 0.818815105595729 8.17053879683366
8.74102662989592 7.47875437910746 2.84985842295012
11.8185013080488 6.85665884941384 5.89204308568219
6.95262838863608 2.64158280135971 7.74340678451219
9.88489268172300 0.892824190857619 17.3618356839206
6.54529609018906 7.14552580475742 13.0708735173650
10.3551994978366 7.12453183637712 15.9992501149700
5.93590465884143 13.9915018851511 3.76998696525982
6.33412115962337 7.66544125353904 10.9597652877590
6.98397601311100 19.2490338599111 6.41147165097960
9.65534618435951 12.0608294672491 4.26255805934400
7.55030679411843 12.4811969418382 12.6886381179453
10.4673732023848 12.9221104305300 20.2345331080764
7.02711519231157 20.1117525941847 16.3375904104086
11.1397414658272 17.3436854684894 18.9317291870138
0.895197935152264 -6.522517130154439E-002 1.16250693216355
4.42143880025702 2.86006240653423 6.89755497914654
1.71741601395884 5.99486505342924 3.55434930788253
4.93495511255149 12.5873281984019 8.19890389262702
5.98486943805823 5.72565971540389 4.35544952597014
2.46586355536523 9.10655303194133 5.74451968789375
2.68046239853224 1.14872083756309 9.57376521325030
10.7645253647827 -0.125372374101202 8.33075857138770
0.753545331854758 22.2300056162307 13.9225013541080
3.49077983318950 6.65351312943964 16.4822709012367
1.07173878771642 8.33927905609808 12.4660189228849
5.14821691092529 9.48604959704978 16.2004360912280
5.24805485938243 7.87579651175287 13.8468529647606
2.66011819153326 8.96712065538402 14.5808001033765
3.05869686424198 0.892899088969887 15.6450666419032
0.559733162602433 2.31054783541870 16.8508046352983
1.69091572198941 14.6540685328399 3.71688916410128
3.59100097803589 18.2940205952471 9.35943365679504
1.09238382034244 18.0196366002595 4.40145409631167
5.44911160200277 20.8035112767358 10.0609114102710
5.29106791475320 19.5296906802745 7.10098709626122
2.54080092908104 20.5925955548843 6.74566325689159
3.62434222312055 14.5634020289145 9.49779766773404
11.5782391603199 10.8185655869518 11.6573083456344
3.84785196114018 8.27726983037612 11.8213544625215
4.33844845074572 19.3001334978563 17.7969005086035
1.36321560383721 16.1394019645892 12.2393930237728
4.22328004308312 21.9269368875704 18.7588378556263
5.71751742538942 21.1484158658758 16.1756812933903
2.90175481639919 20.9206629935201 16.2951400349145
2.90582914547494 17.5927636284163 20.9315412009123
11.9363539324384 13.6482207326236 21.0012721375423
6.86696388173888 20.6318311749735 22.4059265631477
11.2927120972144 2.84608059850350 4.39058280750914
9.19757237616458 6.68945206061507 19.6739793671801
8.34480153991466 7.85113661617438 9.15675468034322
10.5509831201922 6.47942216988640 4.31408747540683
8.05725661161132 8.20559749844849 4.23778561298837
8.43406127593018 3.71267767503572 7.46332923468194
5.58744504812601 1.15492591848081 9.14327578801092
8.28409415718605 -0.719628545922355 10.7424567394475
0.476296154171528 7.13159701440667 14.8854728613137
6.99731997786703 6.01106918857984 11.6253966801869
10.6526098305438 11.5672340484490 19.2606541740935
2.25918112502455 12.1706860810114 12.6029924232305
8.00676228593487 8.26085077565529 15.0388238522694
9.75461638405877 3.921031708285406E-002 16.0930421514561
4.93223870900057 -1.04888339174114 16.9754502461476
6.50023005272244 12.7665620190275 2.94915171544065
9.55033490311437 15.8842795545794 8.48052561662767
6.21722950798694 14.7732986612943 5.49801410252094
10.2769060847910 18.6643541700656 10.3030449468198
10.2211076650837 18.7776030901556 4.98787634742507
7.84374722713290 18.1986298336106 7.70444823586752
11.5715861209097 17.0497851646740 9.56540798736527
6.32523687624310 13.7736985935941 10.2995834039035
8.04957358207171 11.1188309272532 12.1302311475990
11.0617180513472 15.7070050569581 18.8617120603086
7.93490058196164 0.896986216855789 10.7203378131171
10.1460032817504 18.6104658678316 19.4708186785720
11.7910957235967 17.8718516999854 16.4933880081193
8.92648353371293 19.4436359398956 15.4564342115193
9.83337812543800 14.3569177085519 20.1595826293785
5.75851956689865 15.5114295307627 20.5822882451209
3.31848235588470 21.2574664658286 13.9410584315101
1.18582190821252 6.20496049472364 15.3508779247576
9.06254966618558 20.4995283141446 21.3460631503468
0.500901137585949 23.1558052884223 14.0669395308675
0.234938520840790 15.3526683530989 16.2149317566641
9.53082267286250 6.36720330081723 14.8505132524688
4.31399916495611 12.8724492549488 20.2501498303269
7.66593678362482 11.0299495411064 13.3119231365121
11.3972903057408 16.2445683864732 9.84878909002784
5.74820691217767 -1.14990903058513 0.519929686156653
==================================================
Total energy (eV)
--------------------------------------------------
1040.48681554468
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.276541115827893 -0.127888355391412 -0.248321121713098
0.295468591168110 -1.12290592675776 0.928303883649807
0.879132578472985 1.70179315572252 7.102617911939825E-002
0.562813588752298 0.504524280352650 0.470155856589039
-0.396919743322638 0.773419547634344 -2.865905480202810E-003
2.23837317970776 -2.37432577860048 -1.30501229097682
-1.98659933605407 1.31612600199409 -0.394726277419927
0.489891440019535 -0.536157033233785 2.33813266705018
-0.321457573145798 -0.962248667939437 -1.66703479611106
-1.08367918273642 -1.67278963242081 -3.18038653877343
-0.563374272268766 -0.387968995429191 -0.825250223212853
1.61507840455216 -1.59036560488639 1.91587124731887
-0.165776541456523 -2.38693649977232 -0.407855212613799
-6.042890616426961E-003 -1.09076529283384 2.67798965038767
1.818172039482627E-002 -0.988121469723929 0.995762342122052
-0.513681999329259 6.25966198591670 0.736841464029013
6.72591055313193 -6.65965602644442 -9.63792831553424
-1.42067367504442 2.48677544357705 0.950824413655340
-0.320793510621789 1.917100056816445E-003 1.28215689231784
-2.72676232613718 -0.418760779483997 -3.38711144601022
3.04857865175184 1.40055365313717 -0.425558840467501
0.124207280065024 2.13869409475010 0.810184628173927
1.84492041899164 -2.43844515397058 2.00067934204359
-1.35737753456531 0.137860469924185 -0.741631201850286
2.21761483513702 0.476812030897922 -0.313851359110221
0.684277602284379 -0.593523019269355 -1.83117181313944
-0.675335271625395 -0.917330176303048 1.33311335914843
-0.115556664339651 6.825136463012005E-002 -0.530910281193794
0.316629487743407 3.40216112660153 -1.56263002132646
0.505314303020338 -4.52581561790198 -2.21738713647728
0.123369698415734 0.468729320465759 -0.615927260390032
-5.12956799384964 -1.91300035474909 1.42523439950608
1.16173895779141 -0.329797872088116 1.00718291359372
-1.11236504413721 1.46160803374282 0.325977546041337
0.101007569397763 -0.287090593142763 -0.353722447752197
-1.54010904682155 9.011089389340098E-002 0.565439453757182
8.926977687803751E-002 -0.187219557929251 -3.710721039390839E-002
-0.257771882795454 6.034418338732875E-002 -3.183691937046375E-002
1.17701277973500 -5.232436955846369E-002 -1.29153821250204
0.997457186961306 -2.85704994015945 -0.637777048072152
-3.51109334603877 -2.85470101034701 -2.60875299572451
1.03498236483968 1.29623921799123 -1.70900584696436
1.60747786945298 -0.337531229153899 0.420063872749305
-2.74669061763815 -0.192136808844930 -0.603409145591218
0.467356081066932 0.968613324834352 0.797833283720493
2.23984193302484 -1.51050912942351 -1.35308530026078
0.481125206787208 1.01348795906183 0.339451473269426
0.146642937102183 0.427603991880359 0.373004688814363
-0.452222719945004 2.28376723601441 -0.684847034938766
1.30376761194402 1.80112924653214 -1.77175484136896
2.29141512455442 -1.15139889694207 1.88209024511796
-2.08530889326320 -0.153218609817914 -1.38208782495638
-9.525798500431956E-002 -0.134659228356422 0.381843401479268
-0.451909140579280 1.02018627818783 -0.259065775278389
2.05926690646503 0.474232278265545 1.63534978609188
1.01402966263067 -0.467368619393472 0.165284401376430
-1.49738031942103 0.551755733583421 0.876180900624637
1.04054272060660 -10.0422650277287 -1.50138935094858
-0.212117968077962 2.06565210367642 1.11667806408731
-1.99905918051682 4.57907075515572 1.93145218019196
0.662350988269168 8.268495121190888E-003 0.958280459056241
-0.411856147481277 -0.227862464994487 0.663648301501225
4.067508301690739E-002 -0.436093797774689 -0.318453143661951
1.06615493059810 -0.373544879872632 0.625011595134285
1.43751695005337 -0.328273418289339 -2.30166356549612
0.118689014000595 -5.121153336177636E-002 0.176519094160522
-0.301121420336478 -0.710922469372346 1.35515205228051
-0.437211324503490 -0.826915795490907 -0.369642584073041
2.66393157774574 0.389046783541737 2.70829887137303
0.686633484516073 0.904484557566323 -2.48029676375896
-1.89411940194902 -0.189701082930107 1.25782700307231
-1.18844827680696 -0.662791058451149 -0.373346991983716
-3.23424038548160 15.5480139861879 0.163207418918489
3.06624992599662 -1.50559765628164 2.64728715374199
-1.87649034158334 2.07352517614479 0.510208393172974
-0.565469180707176 2.30934740300908 1.70390343053525
-0.404632172846965 0.612098688040196 -0.526519268085035
0.406956455732825 -0.322104217042706 -0.283482393146989
-6.711257906105521E-002 -2.71186686690626 -0.909739164573424
-1.45327126228916 2.08792347585585 -2.23334584285906
-0.427552291507532 -0.686100787363678 1.14022975066171
-0.272122767643629 0.121564587085855 -0.188507198000989
-1.10307139979998 1.05578583121055 -2.87463817690981
0.125621702731625 0.234348881560453 0.490507815144228
-0.139582784812108 2.481759486153593E-002 -6.463460083823055E-002
-0.136457613968175 5.199992542334538E-003 -0.870850816254980
0.596067344174518 16.3306449735462 -0.613406435549678
0.758838900989233 1.48457534263867 1.70203578835368
-1.08096506397234 -1.98779105067889 0.440776427625594
2.65756778527404 2.78714089598877 -1.33112849961352
3.57837018830356 -16.1894160596114 -0.154508589280312
2.77526470693338 0.576201128951799 -0.623242543408706
2.10711058344712 0.592367922357319 -0.865488318988350
-0.749052037713024 -0.192469947062416 -0.486878917029377
-1.16172463578910 0.697196277289748 0.408620237005553
-1.63119347791796 0.783899691648297 0.174768709573916
-0.943993198748048 -0.157029379642931 0.539397250359295
-2.82843342976354 1.70137955863265 -2.35982667008668
0.129721142257442 -0.227496803967918 -0.278572190196685
1.98617735751948 3.03416395677782 2.11166412429559
-1.983975897045361E-002 -4.596239259943826E-002 -5.332529271698937E-002
0.455356789070903 -2.668748231333984E-002 0.258998987266520
-0.962789929152752 -1.41320514442509 0.263062773112784
0.347633369807687 -1.61857343538704 0.657400025812488
-0.655637157477559 -16.8950062541965 0.657272406234067
-7.90886154065536 5.90000794802348 13.2404992871373
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-350.561203608780 -1065.13011465676 -448.892913340102
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
79.1834710482564 -178.828669163031 -15.6685821971908
**************************************************
Configuration num. 442
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
4.85316286129815
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
12.1875122468020 -3.69928384163515 -8.133629341910532E-002
-6.136221546429829E-012 23.6866682693318 4.38551109239533
-9.810592383411392E-014 2.022416587057380E-013 18.6008139233189
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.85497828676817 4.82200676827021 19.0677793101260
4.22361023018696 1.75304116241374 8.28280114139199
2.98748038085210 10.6766309554363 20.6345019427109
10.4192797205706 17.6650534781921 13.3787950671727
2.20066527379373 17.2263580921640 5.36636933524820
3.55671269706316 -0.534478517549455 15.5915222814942
2.83612115326337 7.66697298499746 13.5521445312459
4.01117533245770 8.24097388972464 16.0253544840855
1.36752038638669 16.4404273669860 3.32127654845306
4.72748048745055 13.2917180648173 10.2129749777741
1.93851175914742 -0.373742231310425 2.51351667905614
4.34747941440332 19.9937507931758 8.91811703445700
1.47754343271062 14.7018262810700 12.1550820822462
4.62913831800806 16.9353070879192 19.7578755178158
1.39487560899378 21.8028734121910 15.5563121103041
4.20715464700545 20.8222183555134 17.9001914030164
6.42296307551647 -1.47434643781741 18.1485587972378
9.60364879315971 0.831062497724014 8.20592941756003
8.78790630224049 7.56294603849347 2.71362734056020
11.8685660236333 6.94393145487017 5.75617199958343
7.01163853638681 2.68682822705969 7.76863679124741
9.92517266875974 0.944153047355455 17.5660958083544
6.55242705222983 7.18670274526230 13.1809706330387
10.4173574379488 7.20216883269739 16.1093535465183
5.94451247616999 14.0830881562303 3.61373167529516
6.31903155260729 7.70450101149754 10.9859184003390
7.00343478341936 19.3784230905441 6.24183931914011
9.76060380245040 11.4901374574288 2.96981608299652
7.57444888932301 12.5259557710099 12.6894947265818
10.5056206043389 13.0120630367450 20.3627500158453
7.03261053105287 20.2281490974526 16.3561270723242
11.1697347924106 17.4489867508821 18.9988113737180
0.893375952868628 -7.389742740585525E-002 1.20010681958267
4.43670009760651 2.88508219741335 6.96958861408326
1.74082969962515 6.03900909065185 3.53406862772671
4.94015276162355 12.6758423732180 8.16058995772754
5.99653044585812 5.76124616923027 4.30118732267504
2.45652001057350 9.14342949904858 5.71710117719240
2.68738005896523 1.16789796670557 9.75333744958871
10.7856835397046 -4.623828463911674E-002 8.33682595308426
0.744109680683811 22.3234837919524 13.9503959046563
3.51791207072596 6.71346222280365 16.6639585669027
1.08052261081878 8.37693046843947 12.6253287668814
5.19317100487919 9.55906947025017 16.3708672171788
5.24753018517840 7.97595873435283 13.9875346562158
2.69550179061830 9.01514048959648 14.7521710867956
3.07783426429970 0.933314973282336 15.9296239090536
0.588822455051069 2.32706762780548 17.1683560745722
1.70679731438291 14.7500467440707 3.57173668028718
3.60478676916044 18.3967958352498 9.26515425268528
1.12932660371216 18.0669516495808 4.28890781558706
5.48529659156246 20.9140233881332 9.94360459650839
5.30869084156630 19.6254111101446 6.91685651321057
2.56492389018047 20.7148898935616 6.61324266665373
3.63105693658659 14.6868511467648 9.46829085086230
11.6311899457163 10.9108082255001 11.6074652303656
3.85996393156842 8.35351062819805 11.9207646902467
4.33759006976031 19.3918037717155 17.9022640057675
1.37566237962296 16.2201981176699 12.3136914303247
4.24683757996862 22.0498463408904 18.8389717090306
5.75782499415365 21.2602274118442 16.2086933312149
2.91082509427153 20.9981330227049 16.3562944507177
2.93867173280567 17.6962356490557 21.1470414611102
12.0216449904515 13.7810463290234 21.1279573883958
6.87423806367723 20.7860636342444 22.5104765366580
11.3755144178215 2.91935574546863 4.28778795732014
9.25423683817889 6.74457422256479 19.9141630989638
8.34121437402039 7.89248439174152 9.16964788664065
10.6084172854404 6.56333668096960 4.21335491729523
8.08944904154206 8.26332627288143 4.09643626184202
8.44403206174916 3.73604786754122 7.48088763659840
5.60487640751184 1.17379815520106 9.24083796132368
8.30692460995263 -0.661062642264964 10.8552593674441
0.483282422074875 7.18494249844458 15.1264231646571
7.01527576093849 6.00892683699053 11.6940516714347
10.6965067748443 11.6749994234901 19.3918628828840
2.28040350837923 12.2460155292043 12.6902726257108
8.03735773300094 8.37547248658056 15.1403929151989
9.79243819544609 0.104988898838498 16.3407306128360
4.96573913371630 -1.06503209064722 17.3168272226206
6.52488192539354 12.8572982227038 2.79395774522590
9.56286762670769 15.9723858913985 8.32488928345749
5.92126647256319 14.0329903620894 5.45139642539486
10.3335193757121 18.8070613276039 10.1667188621689
10.2755875314451 18.8816300865228 4.71533047183713
7.87833379544457 18.2949057589385 7.55988585456151
11.6846326629921 17.2580005539207 9.29159396955152
6.38106163464121 13.9009572896739 10.2834797307329
8.12318883677969 11.2385238883582 12.1768689109625
11.1528976107804 15.8576038579008 18.9347567218800
8.10734541915971 2.55379794550965 13.4929789068734
10.1902022327559 18.7413230555230 19.4881707202791
11.8591094444175 18.0147324241015 16.4605769616809
8.94792415430836 19.5857657162696 15.4228226024248
9.90635759677874 14.5104756362649 20.2742903042826
5.75785799812357 15.6306169284616 20.7605608778692
5.06256308667206 21.6218618909715 15.4188391628573
1.65418723785901 6.26968711648283 15.4416456396217
8.97662154835188 20.9291134657646 21.5211699443839
0.765996371368142 23.3591409234948 13.2615230718155
0.323594867701667 15.2391203612595 16.1880713835948
9.69075620045396 5.63626067484197 14.7954342141818
4.47345409405064 11.1790524627403 20.0458752871048
7.34298954281274 11.1885025955431 12.8429434769522
0.236558187427770 1.37659640393457 10.0398170585828
5.61222522372237 -1.06340813738947 0.835182321278315
==================================================
Total energy (eV)
--------------------------------------------------
1090.50249636975
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.290562054034662 -0.168490568293956 -0.215668253438654
0.451623892714622 -0.752584024558330 1.00187002935543
0.889817629373411 0.402981239404761 -0.272971724216737
0.206571842898470 0.385204984353169 0.837615648872089
-0.174319181423861 0.375988503978151 -2.152030278859113E-002
0.647047345271142 0.424529161885635 -0.256015536030101
-1.83222488135557 1.22254638112816 -5.073881656415914E-002
0.839051485632367 -0.171978836027588 2.09292542794949
-0.249465956867163 -0.698950189556819 -1.11202545767150
-0.328360484426910 -0.851581562980346 -2.93047752926052
-0.197096615070550 -0.426701359025732 -0.473255890357880
1.87855021940160 -1.55942243337266 2.30747194081867
-0.307102729798649 -0.784376203571043 -0.148524487566321
0.212685985419226 -1.35836224319219 3.04805777579173
-1.19169698206362 -0.831374731682728 1.70078440097859
-1.61537988358163 5.35392933289630 2.79991695214831
-2.06905085009379 1.82299257118908 3.31866272772256
-5.00122195883089 5.53994906359653 0.361785096749314
-0.166711671118381 -0.426052285597480 0.560153259978181
-2.89117239132849 -0.455534046563876 -3.45643559413013
2.94824415813618 1.51218045975990 -0.669995373990302
0.321580747237484 4.08075329691719 2.97964412078754
1.01863872168334 -1.69640703390214 1.62390591669617
-1.89809550822903 -1.48143467437911 -1.85880731890470
1.92889103783521 0.833554062417925 -0.969103004040031
0.563036165820124 -0.921328726848487 -0.947801213687377
-0.370584393082717 -0.986545574739494 1.44857877376720
-1.19546581671293 -3.57789292547421 1.52045902010442
0.297635113984628 12.4542904404503 0.119665954070735
1.88287688580966 3.62906329382576 -4.53607494077409
2.94999373052438 -2.81097599020147 -0.556594236498017
-5.67695718460668 -1.51960672039440 1.79733755503372
0.869101336417088 -0.165584516657751 0.634474947454566
-0.994625520566891 1.19020367052122 0.438142722912057
7.810221588728616E-002 -0.228881793964084 -0.289351487949132
-1.47465814771239 0.131104464884983 0.857636275515311
0.139094122753450 4.427099541857260E-002 -7.819894697902145E-002
-0.189417786245421 7.911895098040310E-002 1.193784194291949E-002
0.701681917801921 -0.545395211806868 -1.27764452473565
4.79106364565431 -5.88328649705370 -0.354651845805547
-0.634662360513401 1.37470525748565 -4.71066045166226
0.844535460667212 1.12542839647169 -1.79017056301919
1.72027017741172 -0.245750770929297 0.487402853398019
-2.99873794817727 -0.498872430314569 -0.635560683436417
1.16529456116523 0.577149759614270 0.225834703840692
1.93100420305288 -1.44279791017447 -1.58999936453883
1.34779471411121 -1.13141143979215 -0.353113516475918
0.170164199224343 0.422583608038122 0.438766748658396
-0.358662696863116 1.88666637675307 -0.835833730839680
1.17847987932971 1.79091803237634 -1.90388056791441
1.81314239338443 -0.529728280836745 1.52647596559187
-2.35480216216314 -0.219167533372212 -1.58049074048342
-0.149752215877802 0.187960128603872 0.470452728803152
-0.457074265860573 0.961888981103175 -0.203672957271618
2.18976844446134 8.293984341475544E-002 1.52410987910423
1.07284507849671 -0.394500146068402 0.212923770429432
-1.39173984750447 0.473254883542776 0.905569662675209
1.22360546407875 -8.72279983991101 -2.03612206095332
-0.108667518814909 0.341537083622656 0.852392395263094
-1.48652864098968 3.56781443006855 0.914392385454590
-1.02500028393765 0.618060588441132 -0.516744868827043
0.354455061500473 -0.377277863143993 1.377279993605937E-002
-3.631414839746923E-003 -0.452705137230817 -0.354177929910146
0.534056719559226 -0.837713941103995 0.373182346855331
1.83007531610210 -3.69531248014694 -2.27858374210360
0.150417399598152 -0.121525815749675 0.185167321189389
-0.426928904711987 -0.330139723151613 1.80893835753297
-0.414149395236299 -0.846093104952489 -0.324730349125499
2.86035796536600 0.398551501360404 2.86779106998788
0.541212564157052 1.04759216905700 -2.19348250302913
-1.97648699701367 -0.164461313291538 1.20030568111791
-1.07103816833857 -0.760768611338493 -0.410929838842836
6.846025727725865E-003 -0.617517572016423 0.352732157799907
2.41196809288939 -0.692631875645970 1.09567635131808
-1.71364225413320 2.29482944371021 0.639359840780479
-1.13373918773385 0.329704571907554 2.46492293680629
-0.406390959271991 0.597802128392232 -0.456125441077131
0.402089799051209 -0.624528155918685 -0.402484911802545
-0.297168481413445 -4.78139047772348 -3.00189867082130
-1.26897903460109 1.93303182579422 -1.92809045704091
-0.798279242242198 -1.33248169371865 1.50041581725384
-2.423508113176198E-003 0.289815016117670 -0.143636539095300
-0.402835383783607 0.314478593325116 -2.72459091817915
8.202371319027535E-003 -1.717892603308106E-002 -1.970976111007253E-002
-0.134790142719401 -8.084407782259957E-002 -3.409772113041892E-002
-0.276021019096971 0.277810898644901 -1.01663258993527
-9.241499622452054E-002 0.254866400695779 0.268736310999334
-6.531987248252785E-002 1.13425668688229 1.55031688485523
3.39847009302840 -6.58433633333614 -4.36477895850678
2.97209055863532 1.86771593182069 -1.62832566467131
-0.111528265359310 0.130630222057293 -2.230151070771886E-002
3.05462122496499 0.778412776381768 -0.842860119360363
1.67878868333226 0.804301816236385 -0.684794866711323
-1.34074544357335 0.167323821381289 -0.252529939035198
-0.111407219625032 -1.40933569336687 0.320103429693081
-2.12720694330738 1.60898730680052 -0.109887534803044
0.250252619968050 2.03723470171677 0.187004275668342
-2.03184397645666 0.704934057636374 -0.812526937588107
4.263570435585667E-002 1.306716686843208E-002 -0.142744816895772
-0.559724068452119 -0.428337836829662 4.63853232330765
-3.032107353426443E-002 -8.919226524050521E-002 -5.597601695137436E-002
0.892978444497191 1.66431185938273 1.45328742665915
-0.940528515402741 -0.310194227733135 0.388124645520361
-4.16668400736630 -5.81205143886114 3.65675799729048
0.457695800449870 -0.511738947605881 -0.322107673617102
0.618661779650644 0.720212505163476 0.237746524675882
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-348.290534072116 -1043.36473798888 -463.422862534007
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
73.2227608550566 -168.404923034056 -10.2426923943915
**************************************************
Configuration num. 443
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
5.24227560381578
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
12.2764874303935 -3.61028070087801 -0.333948168588008
-6.180346457569430E-012 23.8646232820604 4.05673271676330
-1.019627170172608E-013 2.073836244423825E-013 19.3901315648622
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.80215920210445 4.96134399529420 19.7390847481026
4.26526050059652 1.81120714051322 8.49979975534262
3.06701078074756 10.8176048786040 21.1726404036745
10.5181925110120 17.9333674414747 13.2698116465463
2.23150224891216 17.3842268972359 5.17196890830821
3.54633899282930 -0.561218935030800 16.1193822526703
2.84126842722148 7.77608258789183 13.9212047131468
4.02942213638167 8.35194340917839 16.4397283990058
1.34674761088576 16.5552631392139 3.03266452734991
4.75965389410069 13.3770993303385 10.2514875547102
1.93703143424718 -0.370891925193756 2.55528198785332
4.38300082665324 20.1903444090339 8.73839487703724
1.49945211725116 14.8051741617568 12.3307749836436
4.64720517240574 17.1047123767478 20.1583733373916
1.38591134505135 21.9842689256839 15.7106348990433
4.24376229927208 21.0340427084168 18.1042612784865
6.51814039854828 -1.48063150297092 18.7097761438291
9.69460281149792 0.897492207622728 8.29485878149389
8.86513673677819 7.76492879280328 2.43390747517768
11.9395856715847 7.11315843718233 5.50821917054123
7.13023008488817 2.75867002352175 7.84190217859608
10.0197944817421 1.04977065836343 18.0272400793665
6.57528919573636 7.28525750250150 13.3997661540946
10.5317007763727 7.37306089821897 16.3573349954419
5.97516390661815 14.2470004779553 3.29359961097600
6.30764969432866 7.75419025073537 11.0869973216123
7.03358189262744 19.6129550382319 5.93591616337365
9.96009730508484 10.5115330032393 20.0278050405850
7.60941133985060 12.6814801675956 12.7517623581023
10.6156676113201 13.0661595904692 20.5576799543568
7.04984739408387 20.4598886197773 16.4191292974689
11.1895101267621 17.6718216850013 19.1685210713523
0.891743713323927 -0.125309344459775 1.26709075417741
4.46035819770683 2.92240270408967 7.15161944154305
1.78978022819876 6.08601507542896 3.45874513616912
4.95773054242862 12.8318489553805 8.04056310403694
6.01846601572256 5.83144287507820 4.23565570481601
2.41576507616971 9.18582876454371 5.68270253908953
2.66798793093503 1.15826507064233 10.0832594931321
10.8063636058685 7.896216859359921E-002 8.35320856873099
0.771763637611424 22.5456818862188 13.9840260625841
3.55806609257625 6.78991661006569 17.0432392996245
1.13586697862286 8.42789100469252 12.9847121101327
5.23137943570560 9.69123562158251 16.7445769090855
5.23788873405011 8.15866401282165 14.2451196373200
2.77369789978333 9.12081462717772 15.0736819275305
3.10174288511379 0.981575506147175 16.5215436394052
0.637579166213399 2.36057380234817 17.8199896357759
1.70122264875768 14.9228723296554 3.29472236444949
3.63917420212736 18.5758870269772 9.10709525066005
1.18491940236279 18.1997699223900 4.10933243051626
5.52964884280107 21.1172645448973 9.73447228046895
5.32436167855813 19.8293253906717 6.56522325807181
2.61924624785264 20.9901136568191 6.37620396592041
3.64009445965376 14.9074430910602 9.43307655323344
11.7265708599201 11.0694691815625 11.5297825527344
3.88490117670597 8.48602018224516 12.1667820402352
4.32907909993081 19.5372852616713 18.1302164174318
1.38693144845868 16.3868292007833 12.4772661655367
4.25924907938957 22.2862700132491 19.0362432896527
5.87215602761398 21.5185278164993 16.3080478097759
2.94849260467757 21.1354852358211 16.5279681269041
2.96994732163294 17.8944637782708 21.6049004666838
12.1989209697605 14.0826282293602 21.4357158769212
6.88882301555540 21.1008110524031 22.6947387920959
11.5288013733702 3.09600194598629 4.09887154604058
9.34019467331542 6.84023124888598 20.4155527214580
8.31184275438059 7.94243266743101 9.23553182720250
10.7445369163472 6.71921695363431 4.05302727592463
8.14582567696129 8.39855663280125 3.81426769648874
8.46729914890406 3.75541479497113 7.53359893059989
5.60265756677759 1.20659448573027 9.43551247556414
8.37928938757051 -0.533514477997789 11.0932110416243
0.416168348948579 7.27919768605804 15.6038033088579
6.99554326223312 6.03542317245961 11.8338112413510
10.6436877601387 11.9095307766764 19.9413525984242
2.34413730014821 12.3778575538145 12.8593080298558
8.07664141030043 8.59109505349175 15.3807175909208
9.85090455929516 0.216420269668477 16.8143636786702
4.99325928597191 -1.10480503895215 17.9241613589841
6.53135884244113 13.0338037853799 2.48182118382340
9.60149786843960 16.0976269138439 7.99967023549299
5.43388896293301 12.7490364883936 5.43377351177826
10.4288096023215 19.1430996138672 10.0035481166137
10.3487507490881 19.0676867596629 4.19347605086158
7.92757212091441 18.4504932066684 7.27312792690191
11.9199155423766 17.5938107025626 8.78374441265279
6.48160577160669 14.1824388676147 10.2403341561291
8.21762543439468 11.3686766192719 12.2848661129917
11.3021949718157 16.1008272400820 19.1154639698648
8.40895015862881 5.47542162028714 18.2744087264161
10.2644878786275 18.9666643235309 19.5702900868144
11.9729855741002 18.2869510904532 16.4705187702087
8.97591517274168 19.8468274203986 15.4205881634901
10.0133628050742 14.8451583998962 20.5351746213952
5.80164478740469 15.8545228356197 21.1280309493639
7.14468367586534 20.6572874694000 17.5736692827781
2.88888758724852 6.34345569338010 15.5003349558642
9.15939188805259 -2.54242475979049 17.7536626966180
1.28252903923979 23.3464620031842 12.8469558748817
0.413594454318594 14.8407322182823 16.4727863427875
10.8467970345954 3.86329238237140 14.6262787736801
5.00988434171908 8.90441969257131 20.0198262967620
7.46495665805244 11.6232859630679 12.3046768084711
1.71696009394231 9.51091435712937 6.61283617756171
4.82844213711491 -0.328797077656530 3.84936521804760
==================================================
Total energy (eV)
--------------------------------------------------
1192.17857296352
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.229697308279398 -0.221787928119080 8.400354568913032E-003
0.257628409589458 -0.171473658291055 0.245666131722726
1.18587027077405 -0.855717282125533 -0.400753749185642
0.627647071836775 0.411134774207455 0.646963620452271
4.972993457359268E-002 -0.196375562027503 -9.447761786365445E-002
-0.115667296441304 4.14246619359334 1.02674053393080
-1.33219638281574 0.816956780221192 1.82312187932803
1.23078381736680 3.690791844721986E-003 0.927257555521580
0.419658790069377 -0.106081730884384 6.670162547014563E-002
0.713951918101826 0.649636729133269 -2.53425515445834
0.506217657032624 -0.490752389721507 0.448969783853963
1.18224144861618 -1.55929015120186 2.08043271823140
-0.521580764205709 1.98921019649746 0.130807754252890
0.597079260637035 -1.24998827973949 2.82630405129183
-0.679669663768890 -0.144986478685810 0.848199170521638
-1.12460665591374 0.977017854967365 1.56497162167272
-4.27488834119838 22.1176291066543 2.72707589347513
-13.2683369379312 12.4715666337506 0.388749997356183
-0.251149922860154 -1.78908616869420 0.159415023325568
-2.46430525617223 -0.324495439237007 -2.48241746029302
2.15803422025210 0.485954401499644 -0.635025403272948
0.491035284853422 4.81172559743048 3.75145087348931
-5.595140872764426E-002 -0.778940107772387 1.37971035476377
-1.02559725423902 3.095053899380937E-002 -0.378770404720971
0.795780873268341 1.05240808916658 -1.46794032822345
0.540512809424668 -1.23831575666395 -0.147622358062232
-0.496378329560303 -1.39523039650430 1.56306616168829
0.184307188921848 -5.44068666970350 -1.98901928657053
2.55259641031877 18.9573273604345 6.48625700349376
0.143189951432354 35.4693262876107 12.0389327172254
1.71806205938626 -3.23623907358340 -12.7623516466485
-5.68633873866352 -1.84218274757540 1.75889148073744
0.351408625161891 0.145806101923718 -4.141282966948794E-002
-1.02948492274844 1.13310375722295 0.425190257304598
-2.411681660418309E-002 -0.162026282156487 -0.245927038630414
-1.26131269440447 0.243898732352200 1.72471717960421
0.169115312993016 0.145985103169460 -0.303304125473570
-2.25732864509824 -1.56404240106525 1.68768003517933
0.162277316903048 -0.494548743834406 -0.835399339675061
13.1348525690051 -12.7362996216300 -0.427661524008799
0.204546931898260 -0.869491314759284 -1.15289133431180
0.283854672026285 1.53108472822015 -2.27474025192108
2.02355472082222 -0.155136964707852 0.800717140230959
-3.38571535896896 -0.683415561413430 -0.496388479307075
1.90221776093617 -5.841416669749783E-002 -0.345571633759234
1.46483721852765 -1.26540009141339 -1.97692349296697
1.46666566250666 -3.23994500683482 -1.23218554458626
0.243709891683698 0.367214987191361 0.525657375511149
-0.766127093214360 1.28835233554385 -1.73511584536635
1.26495229172786 1.97559201451192 -1.99069472500920
1.15235396113776 0.400416964669856 1.63439192590954
-1.97967531501148 0.191736170676125 -1.49162077256914
0.492248224142941 -9.601006968535958E-002 0.286285063199518
-0.545209313823806 0.576052568003044 -8.009924789635636E-002
2.06684337131605 -0.764569015497398 1.14961715138150
1.25717215201430 -0.206333945956122 0.391273918030814
-1.31046579806823 0.211255194194377 0.804869365582351
1.03774435457801 -3.65077230545624 -1.84874143569276
-3.400711562379979E-002 -2.49707987149778 0.507197535796449
-1.05738954617542 2.29232704062854 0.268279056322778
-1.96260108992715 2.11561372598467 -0.707659162783653
-0.268836575178012 -0.638962801376477 0.102186272375934
-0.142572833207446 -0.648922281096303 -0.213995748273480
-0.267790372320481 -2.58437033806695 -0.406373477095745
4.24560582918278 -22.3217601111575 -2.77112084364818
1.688157887955626E-002 -3.081563236380347E-002 0.148250549624504
-0.621579608547285 0.510374041725704 2.17932449094562
-0.204014930448084 -0.759870262573944 -0.134975110353138
2.82037563931392 1.859162717047218E-002 2.47940502330091
0.710543379160495 1.31535249612591 -1.91853902406671
-1.23142215001044 0.622147955195140 0.799100414734020
-0.591482787528232 -1.29473634868936 0.336872079505775
-8.521490572640235E-002 -0.627998708204402 0.364307897024909
-7.588894252101906E-002 -0.582962837330357 0.137173068230881
-1.61593083567901 2.32945228028485 0.454800725536658
0.586700449984624 -25.1997050052275 -10.2309197183007
-0.309799425485997 0.574304020890123 -0.436059393477183
0.526789212887162 -0.461323409870454 -0.436910689050442
-0.422989893972929 -5.52129308775134 -3.63308207173872
-0.469406996184130 -0.153670590662624 -0.764105778273041
-1.11221565082477 -0.388630660945437 0.694017395953326
-0.126004113738100 0.130194095971447 -0.406089407247201
4.635447989389599E-002 -0.178508354826329 -0.942013641550480
0.463228690326799 -0.200833496216039 -0.146134211356689
-0.167836677725607 -0.125344403884700 -1.777834260511755E-002
-0.465011659548383 0.690623350214462 -1.17935251305253
-0.632195992783507 -0.107509506101650 0.418927467539305
-1.29711869606817 -0.129108978858539 1.31538411373391
26.1601796912212 -19.2133241645811 -2.18538452969692
2.86719736703765 1.32827633726429 -1.81169344723438
9.976484578815510E-002 7.354293614519214E-002 0.160294117069151
3.11807541820292 1.16477108789864 -0.850626960927983
1.30745912080023 0.647358358283195 -0.732324615253845
-2.12606661858727 -0.165727280431827 0.606545022947458
-0.468799026889545 -4.18776444810720 0.656657816784219
-1.60417885576720 0.888217334772477 -0.939645591440942
2.53472911265907 1.18258017354939 12.8511386151048
0.591421011017061 -4.073949566938687E-002 -0.191143277522722
-9.698969964178891E-002 7.596491869036248E-002 -3.299337747425008E-002
-0.575663192394733 0.702174915802957 1.87668929280393
-0.177507616504837 -0.254211515071664 1.116768501072823E-003
0.195590545325384 0.899411837165801 0.414560928169599
-1.05269669773409 1.00645047753823 0.610435832831873
-29.2188471944009 0.330532454416420 -4.86819357832930
1.81632434160996 1.54110068532406 -2.02980342444478
-0.130914137066652 -0.503507590875242 0.206242123307626
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-338.781851291037 -990.195669816911 -479.681916448026
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
61.7092645795526 -132.086851544972 0.631683487695401
**************************************************
Configuration num. 444
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
5.50644830098300
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
12.5007140206098 -3.31896543992863 -1.24639645751084
-6.512668302147425E-012 24.4667556117908 3.01293717593287
-1.084170490608676E-013 2.489101394433011E-013 22.4451592353860
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.72711633690245 5.73785596149299 22.6880512881018
4.10627402181462 1.35200772060788 9.40485798485394
3.53199512304179 11.5815933131844 23.3184779360547
10.9078222780480 18.5366414571354 13.1407776996081
2.18346045131242 17.8877333487133 4.27934333979486
3.60894877312371 -0.679155178696911 18.2218007589074
2.80425873861329 7.86047352220139 15.6970380647110
4.08571855022465 8.72958695431530 18.1658262299971
1.39959717507029 17.2830318675441 2.33320232977112
4.91899118631089 13.1965372967554 10.7813920505122
1.88141672818597 -0.432459766709700 2.57002373442039
4.35659518240504 20.7334727102370 8.52569233599875
1.79337409255114 15.3108680722110 13.2570131668963
4.63987019020317 17.7779956652361 21.8688128207186
1.18392765364351 22.6699909768818 16.9038208035279
4.19665130798161 21.7998612149080 19.0584195995947
6.55842839793671 -1.21816184499918 20.6394903940863
9.75817152846017 1.23500869061771 8.77210665451426
9.55269387888029 9.15882501398184 2.61213532986444
12.4127402910074 7.89402690581740 5.07838284737333
7.41355002345467 3.02293266548651 8.49180610030889
10.4238941173900 1.35771515624918 19.7948826067076
6.84404126877635 8.24004164765053 13.9417796921177
10.7309392608501 7.88119454757953 17.5411781254233
5.95765767259245 14.9692997920708 1.96772295645509
6.39725288481141 8.14798831884304 12.4761223039842
6.94426884271414 20.2884906271705 5.03174447507897
10.2841862927242 8.29954088379468 16.8716712803546
7.95655256703577 13.8004972439716 13.6659349118099
11.2347635204878 13.4805288512871 21.5440240293175
6.95066106594357 21.0764421699781 17.0049538822937
10.7881748778792 18.4704622027455 20.1358681652229
0.671097693331868 23.7942178537600 4.24430102217821
4.28739142629463 3.42450284438421 7.76379318636138
1.23727880172415 5.75085119766171 3.16900470904382
4.98312765043351 13.6047306128315 8.01129011071610
6.42632766209935 5.52745565963215 4.42395573619263
1.79010844815415 9.26129263451456 5.88276232926673
2.53902322321311 0.484857869623617 10.8637825303689
11.0164975997379 0.330465065004643 8.71210877003581
1.04682191859139 23.9451644951784 14.3267704777581
3.39429848688803 7.09915765559502 18.2314084608629
1.49321746053408 9.01551760692823 14.3765683246318
5.17682098261286 9.97688194521223 18.5168558968452
4.96830957329057 8.31383966336974 14.5139914850322
3.08229251413690 9.72307773257407 16.7167679643549
2.62437136873044 1.09385964545984 19.0696393921415
0.264892173988383 2.34058946685795 19.9339970015741
1.56223641781475 15.6299458822083 2.56554577860152
3.73088083379618 19.0827302851853 8.57170501068382
1.37227082304296 18.9525576261582 3.46688929171629
5.96015145962093 21.8078204494119 8.91820935379553
5.35877054852084 20.3643038004816 5.49030719372921
2.57992929174435 22.0537037965618 5.37273018493431
4.05076321986304 15.3596444141645 9.34219502843923
11.6650536129724 11.4007207941187 11.5507040257590
3.88904891426040 8.66763497543436 13.4464665978891
4.61076375790295 20.4376096672889 19.1028577421731
1.40187151392088 16.9704053382812 13.1783998119341
4.29947443543390 22.8453646917555 19.8487591510075
5.94907088665308 22.2877561298936 17.2530677473607
3.50071420884262 21.5068334486994 17.9261710113115
2.84279259594420 18.1843811244225 23.6021909345720
0.445898379658882 18.1053768128866 24.1274092196675
6.74621947679123 21.3287579716680 23.6026399820658
0.323485141900810 7.56706478562223 4.54665593239675
11.3901564130053 8.03131809678369 0.380127983415727
8.01097735161542 7.75559453778251 9.95140009914595
11.0446734343242 6.45640457182163 3.64127973851552
8.11326979994401 10.5018728519295 4.33293234215362
8.44758832612560 3.84492241970197 7.77494721246372
5.41277322890537 1.12073167207600 10.4934443338495
8.46028705216732 -0.237631061546715 11.9959934401234
0.495522609956590 7.94533948556812 16.9636736279208
6.96472597310502 6.27437006757784 12.0554465041275
10.0531593359114 11.1221177829716 22.2322493908593
1.89857283559063 12.5519556066378 13.7568371490279
7.99272186325854 8.97309799514010 16.0865169958073
10.2907320810709 8.803095466725797E-002 18.8465271343974
5.13116527948003 -1.24670677547888 20.3363779037590
6.24304435353374 13.4838548518892 1.27906974518971
10.0454157295056 16.6472121422168 6.68022054748552
4.17730933943768 10.0684552498607 6.00544940337935
10.8039581133665 20.7988301447514 9.54761730279073
11.2768241277217 19.8835883396139 2.45812704104651
7.74889868825488 18.8922478282352 6.30207858023496
0.182412181514946 21.7115221067320 8.48494115115517
6.39408992975943 15.3636009982465 9.77187443077262
8.53373472165026 11.9162567162630 12.3943129627351
11.5050636253523 16.6406072324209 20.3117741892259
6.88515577290970 10.3640291134329 2.86466679492530
9.90234572507477 19.6007031583299 19.6807049192405
1.017129504542392E-002 22.6095632895415 18.2563351589880
9.20446145422585 20.7865707947655 16.3174136178663
10.7246992862870 16.5480844534368 21.8906327269929
6.05128220866247 16.2369049027363 23.0524668803569
10.8560735748216 18.8707296048174 19.7557067546013
8.38263887411307 13.2755220005503 12.6719411939178
9.23351121575229 0.489913399983990 16.9949220587250
5.26922221828397 20.9250560394756 14.3064928334861
0.870509045382179 15.1215748234238 17.6950749633895
4.39730420856676 21.0660719058556 23.6280669001129
9.02127402749711 2.23452297960550 15.1931043421405
9.68729084415717 20.9961168091401 7.11209444393654
11.7923820788504 3.856315696990258E-002 21.1876180610729
8.76331957686318 18.6658687383371 5.97406197243159
==================================================
Total energy (eV)
--------------------------------------------------
1741.07336217986
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.723051231961620 -0.576721072826801 1.08265856118541
1.160123835770191E-002 0.304205073240534 -0.211267073314568
0.721338274227913 0.254768171851055 0.184581145008595
0.722350311530420 0.362486512625876 0.332557598252423
2.72699927621186 -3.08677982335478 4.11350087363666
-0.178507547796111 1.25815918714788 -0.384196176387470
-1.45642560410947 3.60964501757677 1.04463200342100
-0.418770121516489 -2.57475992457122 -0.656664399601166
10.5627274909333 -15.7312706772157 5.15877147483125
9.138245013520369E-002 1.66522409726236 -2.26608653644112
-0.658753473161559 -2.87010541277896 -2.22050676411999
2.38894937613143 -4.81047519768511 0.136138299256938
-2.50068168214416 5.06990701754596 -0.449377322184518
0.122570611516091 -0.766458054255331 2.35710843019359
-1.30761266230103 -0.335789889369715 1.12273544781758
11.2851760300129 -10.0600409305325 6.37763759442524
15.2841014626157 -3.94035759399750 3.83350586419037
-1.13243693249093 2.74476977284951 0.967472021002536
-0.479856279948786 0.121601233018683 0.968826576514313
-0.921943660426700 -2.07001664352950 -1.93032886228373
-4.99419287938793 -5.59601306050469 3.48956963284172
-0.294968075431629 -1.09418605970919 -1.22323680514339
12.8302988880034 1.65148859581698 36.0911273818854
113.982670558663 -107.390904224099 170.551629607176
0.669647131917362 -2.68452622572556 -2.28937439960582
-8.58959068223698 -6.05310336275079 -37.5887633195388
2.43807278062791 -1.07570849828763 -0.770327143752759
-113.248571887116 106.747389482043 -170.345772208186
-4.59703698012858 4.59717783861598 9.83721514446714
0.414784621005917 0.636743705310376 0.739029584561164
-2.99706399904351 0.389712289610671 -0.138915515304416
-18.6491262026136 -136.987257463959 125.257667141476
4.10229429146037 1.77723171323367 2.21825780087647
-0.240421906721999 -0.803673367459159 1.06209904606303
1.236349496907610E-002 -0.557506390672563 -1.51428421813553
0.416151710844252 -1.51113959057565 0.941973730473330
0.156278070312566 0.462358098151294 2.806869886069553E-002
-1.90569303657237 0.796889535746091 -0.373891688803020
1.19542861691414 3.07664363689068 -0.919317390616637
0.956981186490900 -3.51363341975918 -1.33988050627386
-0.967389732792705 -3.05143168990026 0.645155604719265
2.43233947895469 2.90310597768280 -0.582976484650116
0.902489069115472 -1.04797135883196 1.21116601659423
-2.74614251805894 -6.600901295874266E-002 7.775676190869887E-002
3.81195368219647 -4.78071668053511 5.34195630827982
0.272311048724432 -2.43394437831765 -4.093963706387299E-002
1.43098104019546 -1.78706757260880 -1.29329365261966
0.233952494113588 2.406436455804191E-002 -0.360793450209665
0.417186964475060 1.90912488696276 -1.01886302248213
1.05992575630395 4.65803396522212 -0.602777068992614
0.303797377091489 4.26784801918722 -0.163048213396424
-3.18483156096340 0.585572820310074 -5.519504873275961E-002
-2.43677136480135 0.644496294211049 1.14340473644431
-0.984679768416864 2.39651786321265 0.982180057316603
-0.929923408224775 0.110298239436153 1.44312682417215
0.568037182787630 0.256964699339158 -0.235168905369962
-5.81897206549447 5.10360553577513 -5.11303751963739
4.00477444136185 -13.1074934744109 2.05821502036633
2.01131865780875 -5.94660358167677 1.06921120994517
-1.22545601103118 28.2156977644133 18.9662178600072
2.41543278179736 0.240295342275457 0.390356401553400
-16.2537307497048 -5.38077227369375 -25.4033259873936
0.994446444495327 4.570101282476317E-002 -0.422153855862632
-14.5697720531362 12.7751772400191 -9.99791747470697
0.387443307043226 3.59110161227522 -1.238396474618709E-002
7.114733987389549E-002 0.765177924245190 0.233836424902306
-0.433363468160509 0.237785620084446 0.329897476005018
-5.493854164550036E-002 -0.488919073521339 0.180217187449624
1.45805788293669 1.75473259095086 0.741094420251597
2.94194124145122 1.11284562627450 1.42603638539090
5.18059715398625 6.49902768768079 -3.15935536372074
-0.729863264039473 -0.182137331793860 -0.202306695798606
1.883648070174063E-002 -0.204913370088337 -0.472700112736697
0.392776081718171 -5.506886151344235E-002 0.143928650026317
-1.03619840769993 2.55819977941159 1.32537387057336
0.701177808816185 0.845137791737070 -0.316493968686442
0.279368795776046 1.11291787584903 -0.516954703803546
-1.24934131557949 0.946648135627383 -1.20224526332777
0.192671670382937 0.353613675013516 1.64494804870343
-15.8452047932553 0.201764254858720 -3.31654298241292
-1.20837012343932 2.68359811432388 1.37763703537949
-0.256576869788106 7.492604392813991E-002 6.990672947311290E-002
0.916063422098508 0.686768183278975 0.523290643261799
-7.929502121133963E-002 5.640108132300371E-002 0.142167007909365
-2.40755798243419 -0.850978188861779 -1.13382397474320
-0.219726469840519 3.24814608972794 1.26315436813580
-8.279286937476082E-002 5.225462403406640E-003 -0.371943944901796
0.531760850333736 -0.137123991419666 0.607728054855182
-1.06839554293046 7.27337860476832 2.06254790180656
0.409578289321805 1.13529677406102 -4.32933088513431
-1.46631218774431 -1.60303358397696 -3.29724557841234
-1.88295445436937 8.94011270672380 1.75979783115523
1.44592782514740 0.505778194516783 -1.67553280598760
0.641603211611088 -0.939496687953955 -0.122427202211817
-2.19858534203137 -0.655212758264365 3.93868745557775
-1.35348401626628 1.05290167373472 -0.557046789270723
22.5209609877692 126.627014015571 -126.908427526444
5.35109762391932 -11.9981314167882 -11.9628051519212
8.523582791427584E-002 1.01420499266716 -0.698134731669695
0.201345864356590 -6.174529483673213E-002 0.156035866773415
-7.003905231315340E-003 1.369877346328932E-002 -2.123771985452822E-002
0.191125348914198 5.809480070270714E-002 -0.443450301223009
0.106245753227743 -0.967838611241717 0.981082513387166
-0.248861254635500 -0.550031661097797 -3.625937785842032E-003
8.865324709012548E-002 1.19127730185533 -0.594294910354607
0.371777513101120 -2.92892767844308 -1.40706489416730
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-292.266982007417 -865.207663023738 -493.452333937386
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
35.4856304468950 -100.690407296099 51.5081704957196
**************************************************
Configuration num. 445
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
5.83170419018801
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
12.5374138112237 -3.25747178187122 -1.45020855784524
-6.548294725569383E-012 24.5943222221286 2.79918494774517
-1.127023052261534E-013 2.575623429765109E-013 23.1502094907814
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.73218494880638 5.95753612235496 23.3336865746542
4.00530503060282 1.24775146324737 9.58633460069950
3.62577209221529 11.7451292614249 23.8216243934609
10.9659283692322 18.5700415106415 13.2117262861185
2.18582095906561 17.9542037542158 4.08180687046573
3.67359383729757 -0.759631556364396 18.7158335892327
2.82733838229743 7.84741205187506 16.1810161582874
4.08433335936487 8.79055103942521 18.5561522571178
1.54968132424148 17.3726958204162 2.29791207065331
5.01498066470849 13.1835070848828 10.8932980765632
1.84653340916736 24.0778329729827 5.31367039359124
4.29233128818274 20.8457038157909 8.57427271202421
1.83492379340424 15.4795468866746 13.5033527621340
4.69768178154770 17.9453916889771 22.2809640736610
1.18927674142489 22.8206267544931 17.2468467472460
4.23406804095001 21.8767878947816 19.2673719432443
6.55311141536033 -1.22215410477583 21.1103080494668
9.75733909225307 1.30281258840955 8.89979716840827
9.79864519947582 9.30103334640467 2.40229592731707
2.853612278600568E-002 11.3403399114531 6.47227693787360
7.38888581140081 3.09957845851015 8.66156921995517
10.4517945263674 1.43714636900918 20.2417051809663
6.96936400331858 8.54283127986199 14.2073438132259
11.0205274619832 7.76405543015175 18.2320895076986
5.93821358616817 15.1033854766629 1.70062292608997
6.38743713744583 8.23113250405685 12.6927681348433
6.89110828105096 20.3425526615513 4.69508784916922
9.96821757450787 8.28477518003217 16.0828353257773
7.99948639990343 13.9636785782257 13.8512183342987
11.3185155699763 13.5007891234650 21.8239890017977
6.88968919617946 21.2781654595355 17.2338566692552
10.5401500770166 18.3753372910020 20.7191595724202
0.535281642960344 23.7875490482194 4.11077420350341
4.33871279235404 3.46283830236267 7.95010191647488
0.984772824549548 5.54719839093752 3.19712357937635
4.98352597281146 13.8528965051984 8.17289228504072
6.54688259678971 5.41499894475569 4.46629718996592
1.51987673514561 9.27140612315609 6.01223711525066
2.51981427857036 0.340641483626847 11.0809563592922
11.1370226207697 0.289729562309467 8.81651417422959
1.09700661142907 -0.251579379048224 11.5576602330157
3.32895445586869 7.28788587137327 18.4773190528548
1.37338939480505 9.22129953083477 14.7318331940768
5.09805537718323 9.94120423280794 18.9863529992743
4.88470496272249 8.27572524743947 14.8404395578002
3.11075610311785 9.87988376530634 17.2510306606833
2.33536212564745 1.25102648511235 19.6928571870588
0.162398575604220 2.43876299420065 20.3787417901166
1.52390396492654 15.8850568530947 2.44532045347146
3.73455338729229 19.2457734795190 8.37962737234733
1.31077290820761 19.0985211813242 3.24138770944634
6.04543701528168 21.9588498112127 8.64638314256680
5.34226555957452 20.4336874875603 5.33883489998955
2.55243340045020 22.3398044466546 5.21713863550652
4.28599896391017 15.2500280719197 9.40842849059256
11.6408061798359 11.4957907330904 11.5907312905938
3.81301285265715 8.67947679831194 13.6072406862010
4.74756221488765 20.5949413803774 19.3439314411887
1.38921576703150 17.0317052952082 13.3389553651765
4.28678545041977 23.2666439038963 20.2864384429339
5.99600068627358 22.3218841307521 17.4760552533124
3.40766999557585 21.5747377605007 18.0871824884277
2.69884911199564 18.2511726370087 24.1024593723233
0.519240061433278 18.1557775351532 24.6750592290007
6.62155786715141 21.5391548564498 23.8730080059797
0.671731113094561 7.74772767452333 4.49444170015338
11.6093143515056 8.37194086365197 0.329856992553991
7.91595639357872 7.56577012065892 10.1785606987125
10.9392387701543 6.39411355070667 3.26426682598128
7.90639858849514 11.1772398509413 4.73353301640863
8.38492761833681 3.82099541885940 7.87999058734225
5.31168523803195 1.12917066863204 10.7956757017773
8.45280720723724 -0.243849707630016 12.1871670192165
0.730544243923032 8.11490472817111 17.1887422253416
7.07730423876927 6.30895810200684 11.8677705990435
10.1521563785454 11.0060291451165 22.6642454863630
1.66063442262823 12.5680626901786 14.0589533360260
8.05747066812419 8.86845407109946 16.2578466429980
10.3510740604522 -1.547737616107172E-002 19.3101519370982
5.21065180354046 23.1698722410886 23.8015491420501
6.12952255466885 13.6137600350095 24.1376794992986
10.1813191393424 16.8520293010893 6.37081751642186
3.93531133786259 9.83452824226053 6.37616548793735
10.9866826294494 21.2369129117905 9.22737239605107
11.6549833812818 20.0839026720434 2.15333236214687
7.62100853517360 18.9534443747477 6.14120922620692
0.256578604231703 21.8408921985040 8.43087135323367
6.24358884405912 15.5731188583291 9.68548969889498
8.62569385471417 12.1803793258133 12.5264335047768
11.5084103753422 16.6518526202067 20.6632801448691
6.77795213315866 10.9340980513157 3.10447351958690
9.72448832979438 19.9243014332859 19.6307265331396
9.576232580606651E-002 22.7411982102689 18.6188817338421
9.31768721004133 20.9785397250614 16.6100747479180
10.9898187586480 16.8233376070721 22.1548145747841
6.10391690770692 16.3116337744563 23.4889660778282
4.23832203181175 5.99594686139995 10.2394047194360
11.2849206900163 15.9695704083163 9.02100652365889
10.0872182157503 2.70808354513323 17.1264327740138
7.85394812644047 18.3529225995532 13.7125140209481
0.379888016905822 14.6651548640877 18.1938475355331
4.94957790741526 18.1650888710351 24.4629800676728
9.36748415578456 0.852499462038958 16.5083505930249
11.8935505173073 -2.97725149834341 7.10043564399797
11.4210528297460 0.889565822236371 13.9714941715393
11.7368284804151 -0.584719979901058 7.21416879276819
==================================================
Total energy (eV)
--------------------------------------------------
1722.52411001394
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.462075408436051 -0.193543368066073 0.864080594944699
1.37044472709204 0.209428433737773 0.753643884894763
0.668814302638847 0.286033441822047 0.125715274652929
-0.755018028225863 8.091482401635773E-002 0.300736624493064
2.07649752141213 1.62267660163853 6.27979913154469
-3.77556152170592 6.83039167043683 6.94379483792396
-1.38954624223307 2.34976308088552 1.71325375747689
-2.66273238047584 -3.09322547143784 -2.09551511074793
2.67269046027710 -1.89004918407357 -2.27003546191118
-3.100673098370470E-003 2.02182624423344 -2.97776846682953
2.59482961703881 -5.45252116968758 -0.512261725826817
7.422998923982638E-002 -5.96809711329724 -1.17210835644447
-2.42707805532637 2.73459019011655 -1.11076716673642
0.137912510544054 -0.452250067858344 3.00378482429560
-0.826125676421974 -0.355478797370967 0.829037695614914
2.24812579404334 22.2337996865330 11.6363881621074
28.2849051194252 1.12931686419759 3.17318565068212
2.78137649342958 -0.838324397021392 0.397089751322363
1.13635244700810 -0.879441990598983 -4.385587170989844E-002
9.604440665528709E-002 -1.66634402720717 -1.46400701692725
-8.30205838550786 -7.32883315283062 6.75765154548515
-0.555678182922868 -5.50244160602445 -4.42382324457623
9.48354450335469 4.08370772578060 22.9528195097476
-0.326073942739805 0.434966527370167 -0.809194662888484
0.239331591411833 -3.48878895111726 -1.10212904493377
-7.44649545664661 -6.38444188754297 -23.0397048078893
0.435375976547018 -1.35392482940337 -0.143339793479481
-1.91131161629867 -0.483298054254290 0.500712141775735
0.874045791083178 -2.32108464363570 -1.70502956179373
0.533620950496382 0.342492906749254 0.903102131843305
8.05952885073216 -14.8810089656746 -3.29322601862915
0.329887957709415 -0.883704283206316 0.596569637616722
6.47043063021776 7.42925552792142 3.48248798856511
-0.185127476363175 -0.527499506721625 0.661870592059560
0.758732917864108 -0.899072190192841 -2.40828947519112
0.411721818364728 1.11244461702558 2.58259756403013
-0.164624691843215 -7.171222051407725E-002 -0.462988832881887
-2.48726664511163 1.16861095791918 -0.384957545657483
2.70933750085873 6.23546012847083 -1.84414405957669
-2.32369284753502 0.629531883220072 -1.16686818175452
-2.77258446275382 -6.15287763713936 1.13980312540912
2.62453193978263 -0.914714699498020 0.306830411189966
0.493281573805102 -0.287040292020131 0.980381603981604
-1.01701266193948 2.33594319838625 0.802058364840802
3.11778992750328 -3.34217423365628 2.94165530362257
0.204680891035487 -0.485990097270326 -1.18273449888180
0.477101674154045 -0.536291014438916 1.137156389658322E-002
0.642111595871459 -0.423734418033944 0.460401870569250
1.88978560767518 -6.65107497848641 0.604186426233386
2.03314738593095 4.79225204026288 1.16548183291411
2.52917665223137 0.271723692781510 0.900231919247911
-1.84187893041154 1.33029287020329 6.128170882754611E-002
-0.954258161464458 0.779119329875949 7.370646542102711E-002
-1.91061125791618 4.68059183224929 1.39278035897216
-4.06120028082309 -3.26740621192668 -0.904799250062820
0.147418265772184 6.089146218353391E-002 -0.374733239062294
-3.59760097558825 3.90394268570023 -3.30035447152834
8.37012101302347 -20.1719270626799 2.90503787021836
1.99108079652131 -3.45111321482035 1.65500023200304
1.65308697076090 -6.11361361300190 -8.86406440142858
-8.79323803589708 15.1495313662679 4.08795806283774
-10.0544141263452 -2.32318612319302 -12.6863157223271
1.31485106053038 0.586458021120185 0.180692902771305
-10.8820248205998 7.01722754205477 -7.28666009237561
-0.563222105469183 3.41720717426378 -0.971781859576260
8.287771008436226E-002 1.15175269090609 1.47899653374852
-1.09112150864245 0.293676708236648 7.915635298388217E-002
0.155270202469003 1.12666585073670 -1.11915528107406
0.559463462867771 1.80828400067668 0.405500745094206
0.678869886534422 2.30299379910917 1.70595149741461
8.38478876989936 7.96598910343033 -6.10613812804714
-1.60810266057313 -9.122491316659395E-002 -0.845677803045352
0.185345471955159 2.838249359459367E-002 -0.348019136223274
1.14707265385714 0.210996282587789 -0.643622871556603
-0.698510175989719 -6.581418829294640E-002 1.24245898681000
0.938791429102103 1.07523385467804 -0.224047259735932
0.267105226322005 0.309369143541595 0.259871790964046
1.50441588761192 0.887718538792084 -1.12309919812618
0.277854478634604 5.70836585812166 4.48616110703988
-27.6803960089456 -4.79636864867399 -2.37986890992332
-0.810799288569511 2.73035851293206 1.52004703255046
8.034066860077423E-002 0.406646010613706 -0.255380082992395
0.757147162576904 2.768750014786537E-002 0.312148541046656
2.65898591786900 -0.574445067249974 -9.774268194360024E-002
-7.16672476176823 -6.85093690039998 -3.91377604098023
0.142521525048073 0.359718736947250 -3.049107842039185E-002
-0.148265786329969 7.706417709619545E-002 -4.085089614727313E-002
3.77331048452726 0.516139323222810 0.853890305078637
-1.14045249894166 2.37550091095461 1.78674504807403
-1.68560036724990 -3.74596046832995 -0.141617452085139
-0.214775036346660 -2.08584477272837 -2.18365463160597
1.37238696017681 -0.971256198477601 1.27458183198867
1.21089946539613 0.343950186900108 -0.976951566720069
0.648704858951912 -0.363726307418844 -0.958527061108235
0.101393899856326 4.64214232121344 -1.44777083407608
-1.10391351983585 1.53951890175551 -0.654135160650001
6.256480750074701E-002 -8.173736983633684E-002 1.286001271169886E-002
-4.269917724676059E-003 5.060897570140870E-002 4.616934664610067E-003
-0.893694497745861 -1.84763910589164 -0.679734581770199
1.23439792552161 4.178694314099957E-002 -0.100476179918088
-0.173332650807978 -0.241147247677703 7.417850559246983E-002
0.628582849220516 -0.379406560791479 -1.96649826034101
0.972440373947556 2.01933199102788 0.533646790239719
-2.17365441434813 1.92739616853573 0.214817427433229
-7.717411191896460E-002 2.269002217595735E-002 6.018312205661967E-002
-0.859380137957549 -1.19923125459991 0.675118026293466
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-294.917049443734 -862.374886898001 -553.562199631466
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
50.4966267033853 -63.3179241196078 37.4267262935307
**************************************************
Configuration num. 446
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
6.12062022650196
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
12.6317006300251 -2.95417870444970 -2.36308437532551
-6.703117500242774E-012 25.1438735179702 1.90522557112616
-1.384404363751980E-013 2.906665801360884E-013 26.3085161604962
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.68163206025451 7.07085030792002 0.371986360727263
3.82536433434339 1.23716439728440 11.0847521468216
3.67635277245296 11.6634937421138 26.3872453110941
10.9496329258270 18.5789054127310 13.7485193434044
2.40585835520203 18.6084591379511 3.88957828986581
3.50124839945723 23.9988003268452 23.3088553166992
3.36201464299742 8.63591678925399 17.8666406897492
3.78527341601950 8.90209864964938 20.4222377764591
1.98645834049388 17.4340243746517 2.04226040697530
5.43911897045338 13.6181212904279 11.1515685485225
1.90629291666434 24.3977297477332 4.42225223995678
3.94631471666944 21.2477084317083 8.31357956759043
2.44549680270444 15.5854061790074 14.5574810929812
5.36839733860361 18.6991586124883 24.2321976792832
1.46006940249173 23.1875581280274 19.1394449123111
3.78439082899748 21.5961748025284 20.3851351350937
6.84939096686809 -1.22723632968686 23.0909757906710
9.19815739568854 2.04371236287225 9.67480238048534
10.1761112070684 10.1001187398704 2.12496758796618
0.471806464288522 12.0302373225527 6.82062776183703
7.61767306081698 2.69960229811773 9.71431311677856
10.6041267027807 1.78790837124147 21.9496235214418
7.01867995343649 9.21977957954543 15.0196810860848
12.2702428340962 7.50796374360313 20.5742050223782
5.94993202279514 16.1097582285792 0.607066029116271
6.20923094143436 8.85607782613062 13.8836150435506
6.95272327580380 20.3850877725457 3.59282958234396
9.50549230835608 8.44209413194065 14.6425468865423
7.61393717128814 14.4156365201208 14.3139377282370
11.8743146042990 14.0995026345152 23.1619897844355
6.89907847897911 22.0946606859994 18.4409299806133
9.81195341836622 19.4827387599267 22.5076739646121
0.132197957305719 24.5212355328168 3.96667133590917
4.74583166589317 3.56240569768381 8.65922687056029
0.327984306832126 4.18430088591172 2.43705104612391
3.93325885057718 13.8694188250505 8.69986127023454
6.52482486762415 5.21172212034631 3.96235137145614
0.740255832102973 9.42531970138791 6.61389449457362
1.79597519048599 0.145251101338658 11.1400700934082
11.3662285730738 6.963862547358625E-002 9.76746387960032
1.75483078200409 0.367871702504815 12.7272517604867
2.37787086872863 8.31744878838897 19.7000050512594
1.54391546641438 8.35077168773194 16.1592678810258
5.12097856442351 9.60981151383584 20.6505095721658
5.19203382044343 7.77896987983175 15.3483940184561
2.61328329534789 10.1937559583757 19.4849704037379
2.10247817874024 0.832662166969404 22.2588426342722
0.127775336555205 2.48480546842246 22.8085632757915
2.22074157556236 16.3237774323016 2.33786750022841
3.86063662748441 19.5590316320699 7.72992223912506
0.703606465441795 19.3249809396969 2.63763610082990
6.39414031456974 22.1758629670401 7.03794618557711
5.03039614602554 21.2341739599237 5.50461758856279
3.27171682369773 23.5820102424367 4.19910101826851
4.60754000164535 16.0079924113822 9.85022373498978
0.268823478571720 15.2993424946225 14.2494083660114
4.21049919835894 9.10163638613712 15.2980547054508
5.27001271377690 20.8361408099041 20.6504328695198
0.237211889118983 17.4359592530266 13.8494752929921
5.65545691200891 3.02113984226785 20.1171564497678
5.94742320549052 23.3175512749008 17.6196081610061
2.58877186368878 21.8147157377585 18.0046668227327
2.03643115720390 18.2331299542787 26.2216672963719
0.784066581600807 18.8801183315597 27.3453701392442
6.40122575813215 22.2811098727802 24.7110049555428
1.09533400487437 7.14538685957166 3.15991192470049
0.180989517353765 13.2609129722198 1.01313643291174
7.23971654051018 7.91016711442104 11.4041489611895
11.3445769125100 6.49828986178777 2.47004810573512
7.56096104314655 13.0813789764156 5.14867919883613
8.02654652280112 3.80497470081069 8.45175016567907
5.44922481524011 1.47293953231167 11.7817963768223
8.35519323927914 -0.403727498686029 13.0692694000087
1.32084607450968 9.28302050286062 19.3336764958505
6.91952239973074 6.35881081708589 12.6354286796650
10.2029142130546 9.42932797645320 24.4712167399947
0.720447231675983 13.7069936277033 14.9839315235398
8.44883239251933 8.82020409995993 15.8792688312186
10.0327740963228 -0.307985293322901 22.3692045192037
4.16788658063078 23.9276696260414 26.4851325784354
5.91111087950939 13.7731762536653 26.1492353342509
9.94097882587203 18.7417608678367 5.26043152888870
2.76875916079996 9.71163887798892 8.02775161064825
11.4327586073097 -2.39180521115693 5.65598432205035
12.0109693008559 20.6467194308248 0.209022909885515
7.74570221368466 19.6428264848563 5.71259450552550
0.944445245087345 21.4668646397148 7.96783917316216
6.23561871972400 16.4087999904871 11.3211013414657
8.71240724537644 12.8650983970712 13.7743843491744
12.3838781249176 16.4706863057995 19.5181168732831
6.39130192449765 13.2949191641507 2.89216642619942
9.81895212593302 20.5939039434566 20.3639350184483
12.4428793689262 19.9679256252239 17.8041568300770
9.33133293485891 22.0142033680253 17.4395760539920
10.4661360067457 18.7713042114936 25.4755622387158
6.49454030123870 16.9098053807140 25.0793261972666
6.16408887692019 -4.651579946019666E-002 12.4764420597872
0.423768254234631 22.5384383613713 2.69147115648908
5.521849858154653E-002 13.9865690273140 26.1362261686349
3.82567629971093 10.6563936240287 17.4838101534026
11.8638570017780 13.4433377275325 23.4867474804282
9.72377979683564 10.5623314684116 3.15015670007414
10.6814023962330 0.218564927593477 17.8077984572044
2.52383466202694 -0.361254226304425 13.8757816433222
2.24667717842451 23.3933505611997 12.9362110255131
3.10371090283452 3.33957653455815 17.1899363609262
==================================================
Total energy (eV)
--------------------------------------------------
2240.61307479222
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.683160283518573 -4.992818238184565E-002 2.39885778238800
1.27362399125504 0.573205971236730 -0.908819907099595
0.655911502580808 0.556831013605376 -1.495264457837701E-003
0.114904302592205 -2.794878786897928E-002 0.135963195117223
-0.595243879316942 1.67292860360979 0.716398638087606
-1.46483424322315 1.90281379568120 1.29670962857450
0.410812266348662 2.35026676150954 -3.46465963008838
-2.86821591265175 -2.79992623363632 1.20396204242821
-14.6884063509781 83.7120108724888 -20.3632636940415
-0.820995752380848 2.25873731540241 -1.67038521823090
-6.906305129700808E-003 4.59070809724148 2.86742692675958
-0.623310658877744 -7.27665995763207 -3.22678950107287
-3.14289049373718 -0.338354719472579 -0.251733294147340
1.53147106640573 -1.55129998150283 1.31292165625261
-1.21208444305362 -0.824734233154590 -7.462764132825545E-002
0.862170025182605 0.969714682777710 0.806818701976093
-3.21378432476337 -5.74873399910363 -1.00949972010673
18.7927014095111 -8.22022553048943 -0.678116362340773
4.97072747788040 -5.18544206407601 -9.33776765200348
-0.435305574315803 -1.43985174411688 -0.855358324129146
-17.9864843151098 7.49762439183720 5.053082970422379E-002
-0.920029589270883 -4.67330746725214 0.725989911264135
26.9509067320322 15.8409371938624 38.6726874587299
0.256868212404981 -0.115621959012936 0.173807938666333
0.393770852311850 -0.773977870390365 -1.97317573434180
-30.0734178185031 -13.7027147957292 -42.6809835563552
0.597297161688881 -0.703184820710867 3.68000747900065
-0.372761282736062 -1.58485505637017 -2.56262139614585
3.87136575345215 -4.95868178928663 -1.91760220134604
2.26164387945490 85.9454200745609 -43.0925549535497
-2.72001417919994 2.00102335006348 -1.63179373382435
-8.293059349568274E-002 1.57125357811374 -2.36604548770090
-2.36786382746486 0.462035543284007 -2.43954665131107
2.719718411045762E-002 -0.492741148863012 -4.039346996401839E-002
0.640983165467106 0.487295236996399 0.428177058006621
0.957611905282196 -0.779761873857738 0.194025974631878
-3.433100914494959E-002 -0.479012887468409 -0.242435358875793
-0.262689774539520 1.16516471999969 -0.131276874154498
-0.416252856097787 -5.13754016046548 8.35904251604772
-0.901524305432905 -8.540291293538409E-002 -0.478655741917969
1.18381932908276 2.90144502079347 -6.63961770734474
-10.0711035241282 -10.2361282705853 -5.02144655057917
0.946800434192852 -0.254452625460416 1.19327793497415
6.31277126741515 7.21532555642657 1.11974230943466
-8.27076563725842 1.63869620038173 -2.89301450331485
8.11279117394947 4.47521556198829 4.48205543949516
1.29304887170036 -1.69813809676821 -0.796784874701842
0.143069442077501 0.237924342406154 -0.487629996727925
13.5781214024998 -84.1356718891650 17.5583035734100
0.690776894859158 7.16035183171487 2.45630827619721
0.423179267111720 1.55996531781609 -4.96889744483199
0.109328537865510 -0.332511184982465 -0.516195561094354
0.540014661304331 -0.331124733659496 -0.486807500809744
1.00955478625732 -4.15208921471917 -1.39253248556282
-0.609931523160358 -0.388216923273866 0.431621938693912
5.51964579632010 -6.67389525718960 5.67896407182150
7.83676310965109 -2.41094118680512 4.17255254407258
-1.35511240208999 -1.25569727532780 -0.739497113944413
0.556830186958207 -9.414101179057531E-002 0.402722694065919
1.958980066619736E-002 0.404905587627214 -0.140174776074778
2.74252547477339 -1.67226047667585 2.00427688944644
-1.96740113089096 0.879696982302931 1.83119397754197
0.950275921144487 -2.37408758840223 -1.05563629564081
-0.167994897091535 -0.918454648727297 8.12793351109963
2.80505481218704 5.39763258893109 0.914194420524730
-0.238706117804229 -0.203020747976151 -2.26135454080301
-0.156419461026311 1.81303756816487 -5.15951763559983
-0.439153580882341 -1.42009693467960 1.58144571977193
-0.386236926253460 -0.210800123214200 -0.653927188394807
0.358484551076074 0.266052413070005 0.705081287344574
-0.144191812693281 0.798618202341277 0.566643401054724
0.852536753142888 -1.23819024247024 1.63203766275839
-0.176810998325165 -0.259370710206720 0.410230627882143
-2.89696468605000 -0.101167939612734 -0.884432653193639
9.035519679068131E-002 1.80736483339754 -0.891524572351112
-1.506926675607964E-002 -9.660183576482392E-002 0.430302368752229
-2.61977974659213 8.13625362151223 -6.19191113354327
3.98333671327506 -0.228430266729962 5.83109405246806
0.948418047469484 4.24981025998523 -0.861149186207682
9.871782327172347E-002 0.130562926073742 -0.641837616643735
-0.926881309846646 0.685963856305107 0.365317230933443
0.300070804858438 9.923559366232181E-002 0.224546554209849
0.604060188462814 0.537668059447634 0.666540449344680
6.536635424616517E-002 0.279044500056422 0.565354549310570
5.91789117111754 -2.57471755702039 1.75027407983879
-2.28805924665996 1.71883746309992 -2.07927398123085
0.291583784725779 -0.299008087434201 -0.475385347102084
0.575042494811306 -0.860204625811381 1.33439842162404
-4.08349641417782 5.03374428395790 1.73963484920065
-0.119236628156623 -0.104603276170745 -0.221639070178430
-0.561160291186011 -0.494042690983963 -0.729156377057557
0.180514660785050 -1.40975607040026 2.68360149404264
3.35761054345814 -0.303192215910351 -1.73459994372460
-1.333514327072068E-002 -0.251903985982745 -0.665412915736175
0.206100666450271 -0.408252690714177 -2.653460575261698E-002
-2.22395290606688 0.831387468847578 0.367656750851701
-0.818420553710917 1.81171809912332 -1.06383992999258
-4.52827026569872 1.27379272445341 -0.644181480314436
0.645833918268220 -1.89999228263357 5.02985024021975
-0.241622578044374 -1.35988786604141 -0.332988128275923
-1.54200119357249 -85.8652407829399 43.4049392483192
-4.31994840337352 4.69975747112846 9.81836706771137
3.398800717040824E-003 -4.720037517513703E-003 5.936789568838124E-002
-1.54780126751089 -0.289254852325683 -1.23073237904500
-0.117364047267720 1.87936791259046 -0.110388235778562
-4.244876585430771E-002 -7.611836275074113E-002 -3.114175439388624E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-277.685463593735 -736.404820521490 -601.295096655930
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
31.6673564223292 -30.3178522966674 50.1816725830768
**************************************************
Configuration num. 447
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
6.12062022650196
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
12.7058836975558 -2.71705098549685 -3.10367012446168
-7.335209216472988E-012 25.5733425709193 1.24113794709287
-4.729940048952253E-013 2.961401292774365E-013 28.8764609248257
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.40050387678900 7.76265094219086 0.242170240106604
3.82167810525204 0.844868658834536 12.5687526457138
3.74631428056781 11.5736698850390 -0.229505368339665
10.9696967916623 18.7704577916530 14.4443493003852
1.95226945307265 18.1855668581448 3.08149265852940
3.66392957138916 24.0079858917393 24.6855131209806
3.48546640977307 9.30456464977555 20.3733500483435
4.32226108048998 9.00672245527848 21.0931922393049
2.49270392847629 18.0149682750299 1.92380041560306
5.82442881348700 14.3067010266878 11.7622679210646
1.36629957096801 24.4449145625070 3.50773785653573
4.22113793687975 21.8590296743301 6.99342116493196
2.84703109065210 14.7355582366358 15.0540656184457
6.18327563686934 19.1061342992387 25.9793266933776
2.01924282406130 22.3660984134458 20.6742989243782
3.12840723971774 22.0702730673639 21.1060645610261
6.49783995791170 -1.24569049608485 24.8122353607829
8.82423176775056 2.46246480987602 10.3290148718384
10.1810331877700 10.6191430846618 1.58547966108876
0.377736307207618 11.8052796096704 6.72464131993792
7.44015959781794 2.07471314203810 11.1392689129905
11.1283018041606 2.96012983516322 23.2705545837845
7.27890471256063 9.08545148265401 15.4775272093210
0.224599206051741 9.86571118063448 24.6146872734983
5.66855529735609 16.7377774176855 0.150286176780070
6.27608395288231 9.05712969210122 14.0396048531617
7.05012037388311 20.5102243423969 2.86438986498598
9.46129676329241 8.74941688870916 14.5820663669905
7.54266208179628 14.3472885980425 14.9527470321370
12.0572377641673 15.3172788410400 24.6169689048803
6.58008121873311 22.7771013986352 19.5543732201024
10.2576634941170 20.6328996390244 23.9858683338941
4.373587368186951E-002 24.9909601862775 3.40404484737585
5.68103195015698 3.76882261162124 9.52409077899162
0.886060482288039 4.52672786032154 1.46632995419104
3.38203091811179 14.5451765689450 10.1068171801310
6.00493869978656 5.27213027561153 3.17091120802437
0.397607279046187 9.45359478476709 7.41661086847624
2.14699006113703 0.238120228778602 12.4206214786614
10.7435422796782 1.18108904053709 11.0624454791584
1.32942727987254 0.835963478736112 13.6972743955622
1.88192937506778 8.86979033076940 21.5074198007930
2.57603799615671 7.55043163894674 15.8216702438334
6.74336742729872 9.40490852044857 22.4654524752396
4.59047908691475 8.60512330534801 16.1644025915967
1.59136287263496 10.4685823927885 21.2370110545142
2.24073320541289 0.208901364479746 24.6065270873322
0.619280098093351 2.16792241328557 25.1613328052042
3.31278434668738 16.6059534139306 3.25747040466825
2.92582902245727 19.6280333792771 8.32148693242592
0.157419358342060 19.5315824859883 2.29821578591201
6.59346179533481 22.7858056787979 6.67265522555401
5.19554022684134 23.1566752986387 4.84547129204443
4.09099144162056 24.1022910336851 2.59199095411513
4.85418287964966 16.2306243502748 10.2414206161074
0.303712436674444 16.5626726384648 14.9789133918481
3.07490591801064 9.20269193552964 17.0856780177335
5.02827460526501 21.5354275849296 20.9707611429938
11.6663781036712 14.9402580346180 11.3838085660115
6.66933456986793 6.37488026921392 22.1707060490150
5.66076508439738 23.6676523787644 18.1457622060842
1.87309811333849 23.0213778602226 18.5031248743897
2.50111224290097 19.6116591711403 28.1049417224894
0.703903171411616 20.1612422403916 29.6595030147353
6.76988845717542 22.8950626910725 25.8915522032667
0.488342065894238 5.91443461280513 2.60538336025778
0.929967106074514 14.6193056801192 28.7332839135463
7.23060971377578 7.92719090913890 11.8368382018458
12.0422205284589 7.10709744695996 2.02200055134997
7.05352881039058 13.8820888065927 3.30252661975167
8.56856748213382 3.73517689814609 8.64801951326282
5.73531828017313 1.67644206668713 12.0080766423890
8.22677888621597 -0.615180700749524 14.1294325587535
11.8723450537472 8.26011585897325 19.2150439605639
7.40777265152069 6.51684800771088 13.1643816458660
9.37504631586925 8.38326625188383 25.6391981682696
1.56015329843822 15.0200833571590 15.8846176364760
8.56040856047723 9.18216415580292 16.6325606917223
9.80091446850393 22.8169113717549 25.7603932607855
3.38774823302730 -0.679174672933430 27.4311116372202
6.64792557756315 13.7889953858467 -0.390575500738012
9.91634113071290 19.4187231738490 4.04590350533321
1.53590403976279 10.8747694105850 9.27796681542168
11.0884377555381 -1.60925403029718 4.92267386297641
11.5589955685123 21.1267549973518 -0.590892063700584
7.85791298539856 20.5575334831855 5.19235633924298
1.52420908084071 21.1896341481667 8.13359495810710
5.92756828199301 17.2947061835105 11.9523778943588
8.95685610599116 12.8659375675602 14.5802846218317
0.275658505426712 19.7058909911338 22.2192806261361
6.88041461005670 14.7206567384760 1.34793965524399
10.2483901885951 21.0649825128952 21.4097921456665
11.9360072985134 19.7180690912092 17.8232240656747
9.19601984415420 22.6841161655588 18.1655353838054
10.0816635561838 20.9978476021094 26.6656870798324
6.30136476029626 17.1455091575239 26.5831091962584
10.1297631325307 10.1770655571191 9.61253172376803
11.1042252569774 17.5216560330829 0.484614936428422
1.32120963208772 12.5049219010008 6.26598003939348
2.31019670838657 6.35952856739696 15.0051304611719
9.31844583633308 20.1322788587571 12.5017026562658
9.76470399454477 10.2597757158262 -1.41964596465030
1.03543477532503 4.70174940112565 27.3975795887613
10.4762892153275 7.37066775928436 2.00519450699246
11.6669310104116 5.37776187378183 14.1469375137246
0.420396534024042 16.7385862193685 15.3040657284508
==================================================
Total energy (eV)
--------------------------------------------------
2771.73811527661
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.735691319545614 -0.924099448245284 0.629637769863372
4.24449121249688 1.80156811076496 0.464556986616715
-0.100022804797197 -5.698220116408596E-002 2.453762617848172E-002
-0.550904609528436 0.704614977181610 -0.788452660842696
-33.7886193865245 10.8634283556773 76.6847547924423
-1.64524258955495 1.96762485078587 1.19742008512446
-93.8606102483953 33.4863920309048 -81.6728119631812
97.3691834782945 -34.1165318849131 80.1644958704004
36.6204835484525 -12.1021660564948 -75.5180850558956
-0.925287209005532 2.71427482153843 -0.818079268667189
18.6925107470262 -9.73603960881540 1.46958461811092
0.980373354264213 0.359202372658380 -0.713161861394989
4.54521291179139 -2.53300698822223 -4.86714759767098
0.407498203838526 -5.33476071425181 2.01773714506549
-93.4112416057389 25.4793464286578 -38.3103627346475
94.6385044722526 -23.8259074665948 37.4435034269496
-1.92426984914254 11.5556552320378 1.28816266091670
21.6646321998653 6.74733825291319 -13.6487771370514
0.328649049455335 -1.23015625677196 -0.708063812238382
-7.59578343233551 -7.43449301677125 3.64858782126403
-23.2769895318597 -5.65791676868434 11.1594221877416
1.56922058957559 -7.453381834647069E-002 0.542659666176421
8.31571475484389 7.308379681085734E-003 10.7391217972833
-1.00849298513480 0.801651627740512 -2.24250304678265
1.28467486560700 -1.16443334355230 -0.916702095072648
-9.00244682407903 -0.976810842874903 -13.8433159518465
1.47232317651693 0.363984537687661 3.06262518245461
-1.10207799328711 9.080641056084711E-002 1.15155111677931
4.00624714344020 -3.70421542908295 -1.13878942030061
1.15343383008056 0.125715080404392 0.702091915216787
-3.24482066289238 0.661588572365134 -1.76934312819927
-0.178055601838055 1.74134355555639 0.177850354521320
-18.5875996312198 12.1996153264938 -0.199029160018498
0.711575971288568 0.368101187958953 0.378290764200896
-4.89261545901932 14.1777668447215 12.9482360142883
0.892845455799103 1.247326700210185E-003 0.553627477340354
0.135852366096598 0.477691548317991 -8.589243683221916E-002
1.19141682585322 2.40462772493613 0.362326180694374
-12.6200060024826 -2.53550296762390 6.62087748237728
-1.55346604904193 0.377698704375270 -0.127496337293872
8.94816449445374 0.959265637275655 -6.93258036854853
-10.7413309992509 22.2433361896058 -5.27544740756136
-2.82755098537284 -5.21568146422236 -3.50130680091301
-1.24647888518131 -0.904163415980189 -0.943000755870590
-1.18767250232738 -0.498619712308102 -1.03876670131171
8.25123998895285 -21.6346816578975 6.81693774274661
1.29837567024796 -1.83088468791414 -0.937921269316516
0.496716236413288 5.128020645421576E-002 -2.257362284113925E-002
-2.26899884083233 0.762320436765565 -1.61883254356083
-0.835132213224515 1.06676106421959 -0.217344751510943
2.92460120858268 3.78641264971006 -9.17086158486669
0.664634305580597 -0.992025321865348 -1.883567494539648E-002
-1.90473971092573 -1.62027656965595 0.245574840638545
0.417637135568861 0.214141056185186 3.381646339166591E-002
1.82565385173004 -1.05700563398293 1.16646491264311
-151.823824264623 -231.410040966535 -423.096666878899
1.62537516873279 0.317852998658074 0.446269997273013
0.630112726154649 -0.485850296360434 -1.10113515477940
1.71918498142495 4.50518417827379 -0.527062202784949
0.267084038930630 1.19942062526747 0.880763802110633
2.06385014106483 -1.28630194471681 2.69336330505759
-1.02049583928783 -0.121895815971790 1.00617912461717
5.181294329776277E-002 -0.580564730335260 -2.786273994660272E-002
-4.73453088781961 -3.01622867624700 8.96517152301078
1.42659166421938 -12.5640544119410 -1.41580032474600
5.49174757677394 -13.2474404103734 -13.9546261866114
8.208038999888653E-002 0.595662202661681 -3.253421055770906E-002
0.226443061393250 -4.09493943142957 5.67309961618781
-1.32738799774037 -0.403480458179698 -0.534477515828641
0.654251374721083 -0.275101073095170 1.78773474641500
0.383076841670433 -1.17635638542396 2.48419610700308
1.68418995418415 0.120037782361990 0.127493401284164
-0.229888816539517 -0.564441242250609 -3.637664364834355E-002
0.967100856174973 -0.947011406780886 2.04842814839058
-0.524670349639761 5.07547997881935 -5.04788594277570
0.294660546401563 -0.125012764984208 0.696438217461786
-4.52700429564222 2.01663815342074 4.76803094263702
2.22414254045467 0.214764799992267 1.40415405331331
0.715002381973203 -5.19719894605648 1.78261321948854
-6.009038076321200E-002 -0.253676712676856 -5.274274998543417E-002
-0.615924509302797 2.68809150499177 3.75215517951933
-0.535211789688316 -0.324724296928661 -0.306180620368656
-0.809451962146119 0.425435413074438 -0.615283110554266
-1.341061752260553E-002 -0.114206316595368 -0.153150953931817
0.177892512294279 -2.78666323362984 -9.541274484655039E-002
-2.43101648397444 0.337972630209453 -2.12198689162789
2.04390768363169 -0.327385707265477 -0.494754433393976
-1.64346286765718 -1.01521568603739 -0.321721950911703
-4.38053651020320 3.60541778788291 0.875237558592596
-0.412854297986497 1.34669373363791 -0.378975942544135
-1.29074911463779 -0.278902894759892 -5.72058099989546
-6.603719372433120E-004 -0.695399609374739 1.94434952617707
0.661803502607167 -0.364075777044628 0.450605992172313
-0.274824338442355 -0.537884351136599 6.058908462565930E-002
-1.10139460266958 3.45587930384196 -5.38554077512544
-0.479975151039380 5.64280494043464 -0.463360310112085
-1.718282510971798E-002 -3.077460495291397E-002 2.540326238998795E-002
0.798243332733134 -0.106741777881513 -0.204675969452387
6.70756049935936 4.96539073067688 -3.52378383769999
2.39538278299115 5.48947428442381 4.55550522641862
0.962609478951077 -0.771796618280442 1.16654907668231
-0.218840440292670 -0.421684194711317 0.403031843955691
-1.12553120553516 0.627659974735017 -0.238326523679575
1.48883134001928 2.09997782640379 0.229378281194926
-6.740129471436447E-002 6.506834567428436E-002 1.416781946029523E-002
149.985966594257 227.426633463068 423.761919332089
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-221.850376522239 -690.205601258152 -573.316352959597
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
20.4612321276254 1.069744208507509E-002 64.5867822811866
**************************************************
Configuration num. 448
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
6.12062022650196
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
12.9931292048078 -2.24556073381327 -3.30985037866655
-7.461030005342009E-012 26.0122180540131 1.04330855805677
-5.125198330504409E-013 2.955331891598428E-013 31.2154246056933
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.30877742752325 8.07117446486067 0.779876108367063
3.57028146667256 1.04527849428173 13.9154905711122
4.37968927454017 12.3053311631901 -0.293074087288801
10.6647271567696 19.1232106831896 15.3888091930977
1.55932302888799 18.6085783358815 2.95753020302272
3.11161245265268 24.3478658913187 26.8439123995179
3.58517001002369 9.61165737855838 21.9122777392874
5.55078333615297 9.21126724520885 22.2951543647412
2.26112415757632 18.2875115788744 1.80823382580268
5.88691271600085 15.1173223746645 13.0785120191199
1.08416266888012 24.6220370269115 2.17871110988818
4.01545453589058 22.4399734045877 6.55654513601216
3.68101547703190 14.6596794181605 15.3112302160159
6.79762728360724 20.1306432000823 28.5781991563799
1.94167132385441 22.4212393193977 21.8877045681078
3.31823629313091 23.0159221999179 22.0354315948351
6.86294916399890 24.6752944835499 28.1560287489946
8.53926196605019 2.36798765489219 11.0494080591905
10.3268500099592 11.4667357113962 1.63420183720387
0.677612585305295 12.3945552770713 7.31964971793884
7.74566656401248 2.75452140087832 12.6982680257549
11.2393145220669 3.58619058182521 25.1533839493081
6.81222179438658 9.33793316630737 16.0267740210244
8.050815123870526E-002 9.91139975061920 27.2251456858665
5.88869149979110 16.8137067743491 -0.425980187440770
6.52578389139592 9.02264705097166 14.6829128347765
7.56787517649408 21.0815038311730 2.66446300373931
9.78835656362541 9.59098750494083 15.8950549036281
7.96525535101774 14.6363405701226 15.9494617307782
12.4045687254458 16.7329162347459 26.3750138810746
6.81185154814153 23.0263490772220 20.9560669284480
10.8757617385495 22.0663220246218 26.3877277814465
12.7277808704354 22.8326788177722 0.122230718759429
6.61108538352421 3.44637801552512 10.4545764813445
0.866901347447721 4.99535210259023 0.373218319170107
3.92615427467347 14.9095897306133 11.0704596350787
6.70876830291605 5.24625734788452 3.65231464918910
12.8642569718915 7.18529439138582 4.71317807552028
1.81666955011098 -8.719766452389927E-002 13.7725949007612
10.5486550005459 2.90293415876899 12.5885783820930
1.39768126277011 1.57504546390738 14.7395282763444
1.93226984861262 9.35918378342063 23.1408826451643
3.57643049162181 7.71854180107219 17.0341051141097
7.05376588631275 9.91870775522882 24.1506579381463
4.33647163544303 9.48461376784526 17.2217018571619
0.362333543680652 10.7449168102118 23.5179508427658
2.55744103095419 0.519564609980460 27.0100413629439
1.53952159218180 2.96132020161385 26.8344952988646
3.88513154622301 17.4278684577965 3.25772897912320
3.18653982393552 20.8027799598000 8.55014491935927
0.181461423163437 19.5412075859445 1.91411373892152
6.49055493292301 22.7621092895198 6.86622084844704
5.38321548394980 24.0811284359504 5.18612138059481
3.51990622387392 25.0109899888391 2.51615933837529
5.51248237097538 16.7342996052704 11.0708562068925
9.31360512755467 12.2611897902890 7.63678643821141
2.70892316863496 8.92584577755140 18.0455485925380
5.29922038273143 22.0693688882650 22.0423291579892
0.377811806066286 15.9108032353393 14.7240542073881
6.96711926003022 7.66077315640971 23.7650711868276
5.60949425582813 24.3962359824158 19.3601948299212
2.13259550478204 24.1496329701243 20.2648582060347
2.17079612570088 20.4086870297625 30.6388746745393
1.27367423517674 20.6628874713998 1.41050654598941
6.94069569794348 23.6098273095578 27.3662176753737
12.4710974174288 3.73383447083837 -1.54573432105407
1.43965058865307 14.7886381585331 29.8193343721253
7.49593294256345 8.45451158544745 12.6888506142265
0.264074131312363 9.67398557297448 6.13444836528398
6.75152407246616 13.9104295006248 2.07979127492443
9.56345422964281 4.03483558328866 9.51359377755182
5.69526066236969 1.46568887177968 13.2336441384244
8.17910376899214 -0.668741072673864 15.8365946127811
11.9093471392048 8.88614899049975 21.5255937383893
7.90612418439043 6.80913611594172 14.3915480302923
8.90916170236465 7.52487848191452 27.8354533427793
1.38265613996658 16.2416591319730 16.7287182002005
8.46288176976620 9.59664709057133 16.8397333866958
9.21899488649100 22.9143802357340 26.6533245484816
3.53242856754223 25.2328001866798 30.6495127182908
6.49973404185637 14.2027335115390 0.627847105674002
10.2748144811957 20.3453731685804 3.64640188192938
1.01158386308156 10.6930804126654 9.46635748277332
11.7985415993599 -5.513724038420217E-002 5.04676749021012
11.5866703802754 21.5638650127039 -0.405209939406674
8.46141535253527 21.5651769437948 5.26775994486903
1.50525451762154 22.3232065528908 7.61490596115925
5.82685603478676 17.9272323288547 12.9239829897052
8.98928192299734 13.1272123361923 15.3999045807938
4.783533849260916E-002 21.0029815108899 23.6914975799150
7.74766301604273 15.4760006806057 1.21369079036848
10.4800311082491 21.2212089881937 23.6197220351018
11.5523193035142 19.8482809452032 19.3012951978845
9.17188799397444 23.5442218714151 20.1381705367243
11.2987875160079 21.7053982080229 28.6968334657437
5.79215647610641 17.4558317667453 28.6354230718721
8.10022354107000 23.0305522396694 12.5662560880731
11.9094638481067 12.5272848398226 27.3189166391320
8.38154304936162 11.9992153569905 -0.323988065832894
12.6014806779806 2.41635660610503 12.8589671807987
8.81973301506814 12.8606211092310 19.1913666603304
4.18736840547991 20.0499717903791 19.9634242456480
2.53692988226690 3.98123462007628 27.2697772776374
12.0313044106069 12.0134597089981 17.0321037130322
7.10138613213576 15.8709914293848 1.22956981507468
9.83989313062302 15.5408919615527 14.6839702800603
==================================================
Total energy (eV)
--------------------------------------------------
3045.38048184897
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.87001993307623 -2.25501596845493 3.222160283601626E-002
-2.20397080569153 7.546879253288719E-002 -0.181330396474029
0.300487491338338 0.384116076840816 0.115732369612355
1.241702175106075E-002 -0.372352250592286 0.108453666321373
-33.2663167927466 13.9039248608871 53.5671819151881
-0.386149676866572 1.68117935038074 0.837657350241795
-7.48514366498894 0.859133641782410 -0.703627863441638
7.67530602739768 -1.66684496223201 2.33897956308187
34.8187036551687 -16.1694831474019 -53.1457738505892
-1.60902694606596 1.29583710344757 -0.452330407531454
-1.61721590896463 0.205234713009691 0.338123944322829
-2.518308519405458E-002 0.272303769814278 0.761457381212336
0.217011173629047 0.625364137191248 -0.748567326015743
-0.746233188627266 -0.897501432284412 3.313394997078174E-003
-40.0249431833703 -16.4003000019645 -4.97466648386187
40.7877850850117 17.4325177842050 3.69634101324618
-2.75014588471528 35.1231833583223 24.5675530875282
6.00321763729117 -0.681769446513528 -11.7878243814565
-1.03124519116963 0.283435520247110 -1.06885746548866
-0.366715813126568 -2.62678968004654 1.35611193471121
-7.33622755991358 2.87294318902049 9.65667136516068
0.527631516202392 0.386264003090972 4.566815112786777E-002
7.78039965312793 12.2621691766114 52.7275731060451
-0.951030594287911 4.153499147552697E-002 -1.15795142234667
-0.443003948114281 1.40083589681041 -2.71331475188877
-10.9092783493106 -14.1987441124978 -58.2764679316074
1.89044087245649 0.471577853181877 2.26003518783251
3.28421478180383 -0.133949978751570 -4.79456618639677
5.02823912561258 -3.64438514149015 -2.14357936526368
0.947115794563679 -0.215633681195467 0.558034759584296
-3.22305314581639 0.469146427728766 -0.572838227941856
-3.68726045227934 -0.318200080775801 6.957882343343158E-002
-1.27055465787275 3.79591743722200 0.545884937723479
2.26762144478914 -0.576073924194667 1.51523365553975
-1.59191055213859 1.37225206440025 0.587100370709860
1.45027557791070 -0.494014614875810 0.511975279384011
-0.128728324311540 -0.937114900068875 -5.244668054041309E-002
3.20360939749094 2.51878211447634 -7.61183843252430
-2.21206557347618 11.4942629709447 8.43358818295224
-0.724645577377004 0.353229054178864 -0.515283269529802
5.02190265389547 -11.9876177714034 -8.30848696089932
0.942844283612399 6.386771533471585E-003 -0.786949804126488
-4.49620723688341 12.4584778173008 7.32887800626319
-1.14295968674608 -3.81862093084426 -1.00494805695678
-3.11108076754932 -2.15036178929164 -3.85028609056538
-1.17970056654995 -0.515040990605613 0.558583770892604
0.598335845683588 -3.01200044880520 0.242599872352503
4.01023300945216 1.85646223338508 2.723567056600143E-002
-1.05386368189389 -0.311107998972912 -0.707966375431938
0.102006798159234 0.827478636794995 -1.13662608028400
5.80086111617488 -1.86298002994774 1.24285331103525
-0.279434909700476 -0.162286041023870 -0.604218833066643
-0.755603036017429 -0.973324239615246 0.814998476464696
-0.450138324500560 -0.217775076139202 -1.05427874249025
-1.08304606570420 0.408826725489958 2.38314078101616
0.289419428208891 1.17251064231136 -0.100490055936426
8.68071654601132 -8.42478021681361 -2.54362365078937
0.529409444837084 0.461130504406597 -1.01652780174701
1.63479587548164 8.476392467426273E-002 1.13524258895258
-1.81504864049167 2.47480716877492 -0.378815927135923
1.66723215939635 -0.906955795274272 1.26717100435529
0.242618800306327 -1.00915758591289 1.55460161638263
-4.573798282821366E-002 -0.751784013881385 1.06205835093477
-7.14201001387438 5.05624404866636 -2.44497581557567
1.98669788089523 -36.3071817972496 -24.2084511617490
3.17054283228668 0.686001025160383 -1.01558620473311
-4.722520954964419E-002 -0.150581637518608 -4.305019790033354E-002
-1.50008482715159 1.43182963613144 0.197799400223523
-1.29064247344059 -0.739105302285521 7.42159422397552
-9.04223841453041 2.57205200484894 -12.8424803921602
-1.36168872721062 -1.78720932453288 1.61281993226416
1.51658097076212 0.537858179960351 -0.215684543676123
-0.276477654099610 -0.471067892718604 -8.053934661371323E-002
3.49274506267844 0.185729856625459 1.08963947589949
0.138741829358767 0.205155325676934 1.50824979748487
-8.526252327368382E-002 -0.721563558110339 0.173295523366262
-0.926485818124932 0.504392721257482 -1.43767577541909
1.10753420968439 2.24334846580833 7.96265335023603
4.05897925623550 -0.217031782677679 -0.177558234400634
-0.165136724829169 0.348038925311353 0.713861753743368
10.4290688921425 -6.45145119208564 10.5322996326214
-1.30800817160042 -0.166718822666608 6.639605660353064E-002
-1.59631497886871 1.07297553267186 -1.35339365445589
2.069121712969618E-002 0.614411938294182 0.196742795495878
3.81394474843093 -4.23286934614093 -2.05194136188932
-1.17684760772945 -0.508001604550919 -2.08800396119713
1.39539607058607 -0.395049232666420 -0.205995233073273
0.292581781299090 -1.77574301564994 -1.30198839422939
-4.24949011607313 3.56373674419168 1.81227366982775
-1.82699774824067 -1.27220218450124 -0.280930361548186
47.8966180148995 -35.0274073539319 -2.50198241565782
-4.421420311288397E-003 -0.415282298686324 1.25455587376742
1.91129157198571 0.509402740563712 -0.230689404205424
-0.625629651792643 -0.467028596910738 -8.113754284166567E-002
-0.525409933227926 -0.242869534908692 -0.601778853120458
1.30714437683956 9.802567312481628E-002 2.71355618488353
1.385552643647716E-002 -1.894677927220001E-002 2.196322815152913E-002
0.375963084894575 0.481206147076669 5.371986780806839E-002
0.991805495556066 -0.282975965023572 1.17999216659306
-0.792911105972847 -0.689741333023323 -2.435554144659554E-002
5.708830165879161E-002 -1.349079785335907E-002 -0.165954281608191
3.820477788895983E-002 0.256887807096846 0.300368701212922
-3.95831917964128 -0.883144691186162 -0.211473895222168
-0.233625753842242 -0.163145554319744 3.681488621431606E-003
-49.7830041929013 38.8417323034907 4.31457272203664
-0.865020497362782 0.172864265935777 0.724632066909198
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-244.049872139683 -624.781186991438 -573.386870435352
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
19.9020735052025 3.92620948123042 35.7789001104463
**************************************************
Configuration num. 449
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
6.12062022650196
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
13.3197345467930 -1.62454428014987 -3.23387195638257
-7.572634099645613E-012 26.4419657644303 1.12947617527817
-5.361234490033152E-013 3.085835808623108E-013 33.2484476639432
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.01874237789538 8.53357195195620 1.01402396581477
3.99123256925683 1.68031590499971 14.7292544877937
4.05051824204938 12.4755131444711 -0.311685364358380
10.5834904591278 19.4080786531746 16.9754121481721
1.63113395046132 18.7665410414160 3.09669862180643
3.04568544741685 25.0339336837240 29.5975683275579
4.38747562464242 9.91162520521723 24.1146574648150
5.62849237968436 9.57358229756999 23.4727415820087
2.34182220632425 18.0489749006345 1.86120263735195
5.61407584475704 15.7348832539958 14.4025786104830
0.776055317590517 25.0723602999271 2.46134571279880
3.60625872143924 23.4958800273319 6.63953308471749
4.49605624528560 15.1437167762080 16.3375207815814
7.04030152514993 22.1986622816201 30.7820462883878
1.49640194626886 23.0236081081978 23.2118662871502
3.30109992267057 22.9773000775644 23.7496288160933
6.55486973962165 25.2007488210164 30.2939681396304
8.37868058790871 3.00083224713904 12.0241754896632
10.4525091214166 11.9311114730367 2.36189038322228
1.09534324471225 12.5403520334034 8.34457264180546
7.45838738350384 2.87917433688427 13.7681806120004
11.1538294209599 4.37677829322874 26.9546070183511
5.89478485143935 9.82018071139506 17.1111702790844
13.2175802964785 8.36301853701540 26.2940672766432
6.11940908220131 17.2677883281777 -0.668667910438841
7.17224403181003 9.45454926811214 15.8214531791032
8.15358899111486 21.6228050148790 2.96167997815411
9.77098399622685 10.4830649118816 17.1100409310643
7.81743704362194 15.1286970068766 16.6545936681207
13.1407319585210 17.6926328090605 28.2274804532723
6.86302615245898 23.4151039617341 22.6931779271405
11.9153888342863 22.8878663362608 28.1615721712560
13.1825218041104 23.4856788695899 0.481579828243444
6.32701058195024 4.02726106840198 11.5331380859427
1.11341558551326 5.63813932500136 0.185242272074092
4.65853880140065 15.3624122098869 11.8144413589561
7.14329358044015 5.31316214116642 3.95161874186374
13.0669031588655 8.37516100337765 4.62395515502264
1.56998136454311 0.304141883043205 15.0216135466380
11.8393221149688 3.98818570466730 13.6536324053252
1.75204648017499 2.35098836194647 15.3057269278820
2.00075559458029 10.0537333852033 24.9066035679601
4.23811974978386 8.31427042252889 18.4999461411874
7.10312036438646 10.5208318353781 25.6266038665635
4.29979673832696 10.1081710232781 18.9059333422501
13.1910854006667 9.14482653763441 22.1382618489883
2.98214243298089 0.841218508645369 29.2328689147829
2.47400181130388 3.10571978716739 28.5145888973733
3.94990648832747 17.7590544543884 3.03859086178370
3.23411543441249 22.2311306415897 9.04284237847199
0.615592460045271 20.1443632692843 2.19430149120025
5.89686376787655 22.9045698794689 6.53076721359154
5.18125999144904 24.3037764017980 4.60877543877770
3.37229684099125 25.3952766466657 2.92392565267361
6.35958379165149 17.0590251084395 12.2701594784848
8.19818024218048 11.8239914135692 6.48443049943747
2.47381208615271 9.24291821778839 18.8461287616574
5.52794821057908 22.5702059564861 23.9003108335072
1.57714162694863 15.2977520098787 15.4612460563797
7.22331984425672 8.55707328052935 24.6922983653906
6.03294600502858 25.2513575726526 21.2498920480780
2.44001577893659 24.6452398011810 22.0405015209134
2.40975563485281 20.0237149310464 32.5702056333242
1.35276538621060 20.8729256107581 1.07660529214021
6.95447164979390 24.2515046210225 29.0097140716796
12.5035520763104 4.38226821204839 -2.29889554715362
2.09927292878092 15.4134175303056 31.3922376579381
7.94444831496084 8.28327809002104 13.0429308062400
0.700720173801417 10.4909166269113 6.17719656405898
7.03432789659111 15.0273972179203 2.36149566115805
9.69402951854010 4.34886293778233 11.1778019568928
5.99441891234111 1.87675253865526 14.6833716127229
8.05254030008390 -0.375119251672621 16.9137834635511
12.2651065869944 9.02822596154119 23.8151485033818
8.56637430123800 7.32280505268428 15.1146993699990
8.64076853868449 7.92122896625370 30.6634352449769
2.40262222363613 16.4299742566847 17.3493646067892
8.39241298925136 10.2864083557488 17.5566374704766
9.69481869713336 22.4927176250887 28.8145305775523
3.76415148292811 25.8076394903702 32.9930816508366
7.47624880991127 14.3318142303974 0.639402757549131
10.7466832120456 21.9094249880701 4.30621272501266
1.00393657674596 10.2713386218096 9.82833531782677
12.9707882155407 1.55663864216607 5.62330020232155
11.8573551434866 22.5680690314731 -0.445949722959941
8.49741133722590 21.9072375475807 5.59566567297415
1.11459676226683 22.6753233364000 7.62521864421851
6.29183081134747 18.4299813188448 14.0332239255973
8.90164659034612 13.7535811136228 16.3681408218642
12.9835290320837 20.3336802463726 22.3938964755866
7.63000322705143 16.1189702935012 1.18698783201502
10.0872348117950 22.4046482868358 25.9363855901630
12.3551747031495 20.9530377833365 20.0919356696568
8.88387607896409 25.2768459581201 21.6052025774016
11.7524945486800 23.2912115719763 30.7475950420012
5.04315513122517 17.6705431100741 30.9897220854094
11.3194398104757 -0.311229255664649 10.9718847700404
6.51574649299944 13.1584151023303 25.9479253341308
10.7746234927027 11.5583976839538 1.46215534777277
12.9965529215456 0.728754532280208 13.9284568593357
3.52058016576416 14.3096969393750 23.5782731091696
13.0934893629232 -0.583736508764718 12.9175838458787
13.0466864517223 1.20712877081742 26.2343090347749
2.11890116586713 17.7838346170593 24.9875167580647
0.252451599781254 8.28939909588750 19.8362224592212
5.14883934278727 9.46636090679923 27.7917748218842
==================================================
Total energy (eV)
--------------------------------------------------
3358.38136228350
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.773233390908206 -1.66385841747759 -0.201020547270875
-2.15305877505663 -2.492730631983180E-002 9.811282349490061E-002
-0.473557836682103 0.418651117758709 -0.323009353222712
0.270076648530504 0.149000686262438 0.389111855435799
-15.8568467715212 14.4557490771580 25.1814069420742
0.398124299841670 3.40935680724582 1.82518223603646
-46.8210423780491 12.2796803826727 22.9740864645557
47.0884642964374 -12.5777926068651 -22.4063138759002
16.9630208617505 -14.1789455920110 -26.5163590158280
0.547897502926338 1.20780307808475 -2.58314777953705
4.57826595485309 -0.468534579740414 -10.7383786592755
-0.198940609822733 -0.778033072926324 1.26510930274771
-0.566444795519554 3.535738926546603E-002 0.439779528681517
0.234433645388014 0.702818331431241 -0.456893075491510
-9.74706994502699 2.24877518753719 -4.70063978495408
10.7158720583860 1.05078166924187 2.56020883400200
9.230177865910506E-002 1.40872406853576 1.42913868617710
5.53023269464984 1.47741752243692 -8.33326166554442
-9.85898965071074 11.7865192502844 28.2827197159388
-0.910936844104096 -2.47193133411860 -0.140155861602556
-5.83166976709243 0.529761985151406 5.64424714016356
0.686512496538104 -8.750682694146356E-002 0.187946770567990
-10.4761107879775 1.53933212395245 8.70894987930532
-0.833822043720378 -0.173731746143204 -1.10047786670459
-3.49405600230082 1.06389902672271 -3.85896486424580
8.08843924264212 -3.93992555721519 -8.88320067827146
1.76064794423481 0.543388099185808 2.68257013363811
20.8974451542588 3.83610650741361 -8.92791533374311
3.39806344667040 -1.03287171773929 -9.394439250085064E-002
1.41434654629117 -4.137916146541854E-006 0.310169936250062
-2.69894845165566 1.51534437818256 -0.280988180722799
-2.07687534350125 0.198105765477219 1.32891203371226
-2.66519585440735 4.65946533125235 14.0682465645436
2.65823059762237 -6.421075849039745E-002 2.13815872871979
2.28084538131809 0.328886044190808 -1.16339881230152
1.06379993631396 -0.409330815136905 1.10768618093222
0.323999123430518 1.14039497665084 8.002733549650431E-003
4.56879849580960 2.22508030640733 -4.81974826766347
1.65043252526552 13.6182990969389 1.86264801098143
-9.986367018820874E-002 -1.06597394048338 -9.873083185881318E-002
-2.042683411752948E-002 -12.8899068874359 -1.77418792238712
1.85590867700872 -0.255024931099266 -0.260415735346515
5.24472811440979 20.0858117870249 3.30214114962829
-0.700784086531784 -6.38078279310928 -2.88385304509604
1.93192196415365 -20.3460861897595 -5.46682457211829
-5.76504763461882 -1.31332917070695 7.52047833520206
1.13130658793504 -4.48669073229098 -0.121775027320155
-1.08484181420861 -0.421475625781126 -0.348572555712887
-1.58665750867008 -0.815918915351137 -0.556137544187103
0.191286391523169 1.12096819094171 -1.31513436715408
12.8586660727191 1.53091822647338 -0.188548885236340
-0.710671829662126 0.185920794354655 -0.357540612696273
-1.18511460943807 0.105350175270858 6.123592011668965E-002
1.49205519493020 0.340894494988803 -1.99179572552039
-1.29551690043636 3.41017974979850 5.04441033293014
-0.154777134390949 -0.836552752726604 -9.911835314978155E-002
-5.86562887477790 1.002360001104609E-002 1.50225089806079
2.26050608544460 0.431772184332773 -1.58576825134406
0.941086549054635 0.511854595521315 1.41261164561416
-2.05564227387049 7.56294122561220 2.52564017214195
0.942613563802728 -1.96329041438928 1.45528196589991
-0.691219181257157 -2.77918818218683 2.49047581691965
-2.31877151624477 -0.668448410472223 2.62453884546491
-11.4239532354177 -0.849412966539603 -1.03479493401418
-0.448827114119380 -2.33311688625974 -1.12367726867814
-1.65298975835077 1.45754537243608 0.834898732148441
0.595752375306044 0.174764693832820 0.415673195248058
-7.016390464373708E-002 0.182922603568367 5.036413515138660E-002
-3.53237329828435 -0.989137691488869 5.21748116189658
14.5452487814222 3.43490727651695 -22.5351691382508
-4.25619847966155 -1.69247461139698 1.41811800339909
2.32902672102624 -0.237703147450284 -0.834503777676780
-0.115392234680517 0.212342405581020 -0.114978122797082
6.06634045568362 0.564667399762541 -5.68151534768833
-0.874952952410835 0.613564898847037 0.519099969701435
6.852344455395881E-002 -0.128007707032918 4.525206738196872E-002
0.118093465441029 -0.354093207939157 -1.36884179791800
-19.5209748675427 -2.56889201802309 9.77443568734575
1.27110630328051 -9.798149766219413E-003 -0.774823051125855
-0.862143945962070 0.262946551671898 1.07320653501247
-0.691169076876904 21.7569670513680 19.1948046861898
-1.33812452318593 -0.223677435482976 -0.111753901146420
0.141474420314901 1.61801540955392 5.659637773560677E-002
0.122860759677667 -8.875859413976843E-002 0.154322613639721
-2.19228316737191 -4.98224625258577 -6.21052898516186
-0.550694047105690 -1.02226776540385 -2.53383745263933
0.752558512973710 0.379603520588267 -0.277186129632835
0.140647896132399 -4.17048352769611 -3.60805216982350
-3.93897652927915 1.78170214758234 -0.113862870591349
6.284196226870170E-002 -0.150742825043697 -0.663861346210364
-13.8684084107221 -24.7987833169235 3.71404723329249
0.251055511920091 0.133409917710986 0.991993718654368
-0.388768221852183 -0.786384205851330 -0.261315731995255
-0.922078425145087 -0.311967157598076 6.723370126809541E-002
1.488488835634776E-002 -0.637101493866932 1.35213130422056
3.49940349234971 -0.601571315049553 3.81282056480758
0.278621356415272 -6.646701070921295E-003 0.338833790187572
0.436027106803666 -0.908475320502927 -0.214179013101151
9.87504797049696 -11.8583356999831 -28.0596439798354
0.105345909244762 -1.80609345821970 -1.54006419585285
-8.174627928804966E-002 0.155386036170510 0.100818829456782
-1.685952390803867E-002 2.09744858592036 1.22885055673624
-6.529700964724183E-002 0.517179428793463 0.167914178944711
9.353462522627434E-002 -0.174587378500027 -7.847806527264502E-002
0.690872730900656 4.617239749123724E-002 -0.131545206179859
0.468235054912769 0.313198783510065 -0.483472874024598
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-225.065309767439 -589.598797258181 -551.259174969839
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
8.08276174688058 -2.53373495494676 20.8414335552506
**************************************************
Configuration num. 450
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
6.18106534245802
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
13.4522160651792 -1.10642402142247 -3.15693308747688
-7.940945336004673E-012 26.7928283984320 1.22555573709931
-8.201963101253234E-013 3.467304226773342E-013 34.8856057999336
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.18014995835244 8.23134616462835 0.972522958516858
4.13774528972613 2.18377296758086 16.0791147512316
3.34470228057108 12.4383777530255 34.3274670096116
10.8327081562163 19.9822390236927 18.5085935648349
1.28119850578479 18.8448327796812 2.98908020603752
3.04163141287617 25.7992906692359 31.5261215940500
4.27966239491026 9.97154720184079 25.8920408304661
5.57331468021347 9.71262077115641 24.8677255695227
2.47563084693077 18.6139371164537 2.03041582820076
5.41198207909382 16.4383027098916 15.4312095739298
0.501533110369303 25.0267834386142 1.89855969453983
3.30461915171219 24.4221190672606 6.43500148920999
4.54879697079890 15.2007113104093 17.1851456387286
7.11631436082532 23.1619982861132 32.7471940482030
2.06959200779639 23.6241585832748 24.2186812577228
3.08386727209088 22.8814902041612 25.0985540070669
5.72346942273935 25.8620973548564 31.9724832185250
8.21995914770921 3.05814124603334 12.4953070664320
10.3878000274134 12.3588996421510 3.43142630623892
1.40108773822750 12.4649828611945 9.21857447201152
7.25718174267435 3.06933401492888 14.2154059825074
11.3248325051467 5.00902120337751 29.0433029245397
6.03925689566335 10.2383350283596 18.1150064263213
13.3151930460731 8.88768507366556 28.1910522376429
5.54864329671000 17.2510133206099 33.8377846534151
6.59289913255958 9.30329809469727 17.0027969154676
8.23445765549317 22.3633097579927 3.28716152101554
9.29738026852805 11.3213015113566 18.7609153325846
7.41089407773566 15.4775866835190 16.9024902946474
0.541185128661079 19.6665556730708 34.0871996693343
6.88533395556135 23.5396294347701 24.7222757989983
13.1129931995670 23.8262140456169 29.7886416839117
0.200649536476466 25.6244622785417 4.44468665513627
6.19419689496761 4.27448786240522 12.3291939517855
2.505518029723188E-002 6.91882121145535 35.0436008488686
5.40256454965971 15.5951576459292 12.6478700242015
7.28693807156672 5.42240836145572 4.18514237370186
0.211116238676142 9.96364572408186 9.04619829828691
2.06678904816910 1.49056620676691 16.5859499261876
12.3226024444790 4.47187675224144 14.0768233600676
1.24348714063458 2.17451078671052 14.5879894810797
2.43217951286536 10.7962659910570 26.3504725240252
5.32542599884007 8.55623201729553 18.6774655726347
6.81454737785051 11.7398773212665 26.4433665076917
4.21992470691571 10.9856376485151 20.5333496240994
0.280349079155353 10.5761381110892 27.3667936361982
2.90843523415525 0.741277924752964 31.6254476251332
2.97649948323903 3.09579716439519 29.7381483553368
4.10906921872862 18.2669227397016 1.92504997578071
3.30078809261900 23.1290482176888 8.32449949476448
0.797331990975716 20.6709796790889 2.27602673448669
5.50049730663147 23.0967206765842 6.63446432248155
5.35302667539678 23.8607403233443 4.73693495734460
3.63695780965498 25.2977485288390 3.12970038356900
6.03393775036242 17.1545274983022 13.3848579910899
8.19066202296955 11.4113501674485 6.62125191368791
2.73178105696865 10.0029868170317 18.8929931639357
5.35624552292435 22.9263522676527 25.6681860422258
3.31971029042431 15.3747532890833 16.2456734057739
7.00959123231695 9.42785191158276 25.7782421685932
6.63438821422930 -0.172342003477111 21.3084460467338
3.07954752085139 24.3354841641424 23.1917737195444
2.73714272115253 20.2224787421606 33.3967001297433
0.682999352323712 22.0427013437879 1.14738801952738
6.88920280954670 24.8738130363279 30.9692128419578
13.2065966692479 4.30278584671503 31.6374147244112
2.50334712775914 16.2107879694320 32.1299421969264
8.17538809917238 8.77744632041826 14.4231899631711
0.487546395060178 11.8761111382850 4.48961214429210
7.83985042334505 16.3587318908172 1.17792022778028
9.35200603812612 4.85891783387980 13.3512799541045
5.55191059070325 2.52016888809290 15.5908321589295
8.34775618576491 -0.558915801379358 17.4191299145621
12.3953560439797 9.34676170967766 25.0036101733135
8.83017006813126 7.92791945332061 15.3191231256941
8.84882507122794 8.71119153887443 -1.59917970617128
3.58348326282936 16.9720003762477 17.9109421682667
8.28212808009427 10.9212374678505 17.8893812876993
10.8127926275748 22.2725488142161 30.1350341309482
3.58439992921787 26.2697077433160 35.0422704904342
7.61160281137195 16.7785920482679 2.08011546824402
11.1722079342971 22.4732231516730 5.15985482306440
0.674882097264227 10.0714274547011 10.3009687107425
13.4376973345538 2.37573284710931 5.84222682689315
12.1158331479125 22.1924116260717 -1.13992433192972
8.59424971814685 22.6490106444804 5.40392873609670
0.290603824515089 23.5570927127533 7.57823725066466
6.63138202792844 18.6714109036084 14.9971478615812
8.77021082497874 15.6654736821377 17.3111932985367
13.1256337086558 21.3727818964573 24.0290907160459
7.86368723290406 15.5453043584224 1.53204590441293
10.1500755562453 23.6033799881526 28.6758500372782
12.4443392467474 21.9995253396643 21.0190542075299
7.43760588085596 26.0752015812824 23.0448750795551
11.2688274719497 23.7402629306188 32.1479244905896
4.85559241532345 18.5991238655648 -0.267788867775176
2.89743190096890 25.9912101733872 16.6268869861610
8.90403570307808 12.8460643424135 27.9349098365953
10.3082118504421 15.1913716345139 0.655400074427879
7.99352241054382 25.5202161223414 17.9665806083854
3.80307045089238 13.3476696006273 24.5485788786683
5.80904766294695 -0.157114752907098 21.4925012264602
3.44577547784446 24.0857241208956 34.5506734294429
2.25058352087275 16.2273683111851 5.55452151499797
3.37591308539334 2.56914484475468 32.4093810530980
4.59979184938194 3.97937525364360 8.24408386881504
==================================================
Total energy (eV)
--------------------------------------------------
3733.58192340046
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.57432127832343 -0.146406979709571 -5.847089258961555E-002
-13.6749264559267 -3.95712666663737 6.28667493969065
-0.321821441105215 3.455274732927525E-002 -0.190675862832258
0.648528228593319 0.628698129945419 0.814273849316359
-30.3860798937378 6.25955702197742 22.1962258380036
0.404247145563634 3.79788541340799 3.77013588439999
-22.5802605266826 3.88200935780314 14.7722740742133
16.8460641269821 -2.13725366246828 -19.2644540413863
23.9924717428032 -3.07939402819153 -22.4569012540683
3.30870409328399 2.92969035784089 -3.27478295584385
-1.73380292246841 -0.690650730742202 1.50176646236226
0.456113984954974 -1.80838685479082 2.48905999567229
6.45965400761765 -0.958349083742360 13.8639543774793
-0.604564352323042 1.51927825642252 -0.965255638215515
-30.4754940175070 15.2355192468754 -15.3325005261756
25.5764189351806 -19.2177682100394 21.3746602217230
1.82135007918220 -0.252459402028887 0.558228323154470
4.42447167644250 1.83809795485588 -5.48489007893598
-0.153085062117876 1.160732360641420E-002 0.195948223824531
-0.767215253255531 -0.195577303178440 -0.399706481064615
-4.43352451316303 0.437505303567483 4.67964173733449
0.868191944688052 0.436323383843496 0.318176511203531
-17.7329942570478 17.3057541804395 26.7111176292110
-0.533682213071621 -0.506048768655846 -0.701773435864062
-2.66214399237784 0.510708540339303 0.233714441544889
11.1513302875378 -21.7706845602031 -24.7904737164982
1.46833857447846 0.797457383028999 6.04208589379768
22.4546619114808 11.5013134663677 23.5518240702376
-25.9231760641655 -4.47963810443648 -9.46847596770532
3.61769515731427 1.00768792926602 0.808259215953486
-2.37282852703564 -0.436441964242794 0.334544777742579
-0.929152546815629 0.108762114110111 0.831237957214589
0.415942101508841 -0.941722997700516 -1.73311964934301
2.88165451111707 -0.837596869243815 1.95441408515287
-9.10898851159161 -9.70985419263926 -1.71097803406689
10.1556624448331 8.33058862347652 5.44117176907856
0.214632476376492 -0.151090495802544 0.145381640235218
9.56933779064340 -2.80582811229155 -25.5737992226956
-1.62672971144877 -0.504955994161429 -1.33717077006769
1.386658442179301E-002 -0.577035787390690 7.090965009058582E-002
1.03168738042684 -0.604843953054053 1.82799913999154
2.64994860500751 0.890920040237696 -0.244152244728881
2.04174454851197 2.88806341389812 -0.780459205205030
0.518351088015445 -1.16035853348723 -0.218126140580815
-0.132071145819004 -0.348217541603176 -0.760893691200319
0.861961598965833 0.448920282595302 -12.0693996587350
0.186998836931382 -2.55574212288532 -4.08963832592936
0.366169893926717 -0.469246370780654 1.20610908802832
5.93922772280876 -2.87613638296041 -1.43950093365268
0.323152796154014 2.63862188716785 -3.29453296095871
-2.84552879239197 12.5971412824148 -9.64018864372200
-1.24562054812745 4.10653745005873 -10.6611940443069
-0.296244335271080 -4.70716381028057 10.5657168822951
-0.533726592489206 0.825975464773165 -1.90752244647448
-10.4025288117078 -7.78064608524720 -2.84770639499009
0.239251574886240 0.397696204764638 -0.550195568453728
1.63960879461778 0.454035729251803 0.664196678550099
3.42391787433879 0.587262592110354 -0.216042252943365
-10.5138475197003 4.19016244096165 -9.26246674990234
2.93638516806181 0.533419233652347 4.67016042862256
-23.2162892218837 73.6020830977707 -82.0509234735225
3.65445725805901 3.23748155695189 -6.81486071706821
-3.65924707290993 -0.805222996966653 0.341606753005170
3.09793041088598 -13.2462255382484 9.60912268050117
-2.22886104541650 -1.41397920480789 0.502664612670810
10.0529444939396 10.4608458577099 1.40796033709878
0.515261184341385 1.13220229312870 0.587157088902431
11.4492496097074 13.3694998575673 -10.1189096317234
0.198783803692201 -0.282212080285047 0.461242973657988
36.9888575288382 244.572875107017 -333.464670179946
-2.92787023158712 -1.32872946490686 -1.62307960112018
14.8921094534410 4.78865222571523 -6.54406731255840
-2.59847714990837 9.81539776312523 7.71198886269836
-0.142512265310019 -1.51347008642312 13.9991381663286
-11.0512001002620 -12.3733748710051 10.1178484385281
0.151742014152433 0.876970991205024 0.157135626495004
2.44380679696764 -4.12317628546793 -3.13917362323625
-19.3433874344519 -9.82021484265975 -24.4061640695277
-3.04640385371165 4.27444812989654 -5.58580386188818
0.726659818193218 -2.23561379908381 2.87471391186372
-46.5088282011683 129.527508621056 207.806397825133
-4.246084350953656E-002 1.29767048731491 -0.587042798040831
-9.08491908581481 2.18367251549146 25.3715565760776
7.214160138056749E-002 -0.112007593762725 -0.339779627931204
1.24098701247782 1.64260420287501 -6.519493518991863E-002
-1.50077515484274 -0.276396024185931 -5.88197391887913
0.430298631738753 -0.178558924520900 0.199074794276837
-1.61384096147689 -2.92853325492639 -0.683499042440240
26.0566535119445 4.78391211188185 9.50217437005432
-0.784586850493617 2.018105799788586E-002 -1.46218528302421
9.55425760923335 -371.919168102517 125.898081744445
3.44779262068396 -3.42693917445439 5.77382412070913
0.423386863836574 -1.26320436945095 0.721933589562239
68.8958327985448 -74.9964732062273 64.8568249117989
1.59586579367059 -0.655434353219086 -9.079934404470992E-002
2.88566643425376 -0.257286983221441 -0.122364598511516
-0.413192257227945 0.882451736172604 0.459872622837986
-0.783758093718959 -0.229624651375013 -0.213275834135675
-0.222676744245422 -9.608794825412485E-002 0.435705295380187
2.48835607017866 -9.38112149451593 -7.91395863735776
9.038254297815135E-002 -0.510943917456960 0.173429318838191
-46.1029662378693 0.363676081757058 17.1716784919113
-6.511110892714671E-002 0.947355160784143 7.957978161130685E-002
-7.052312262222071E-002 0.101962524458621 -0.143408189343080
-0.680218769321457 -0.825243326322849 -1.49468065081749
3.132583189859454E-002 -2.212723878440888E-002 1.849698444899962E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-197.405064171762 -537.648976427815 -524.323477311534
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.64818467154646 -12.1353652203876 29.1412923709701
**************************************************
Configuration num. 451
==================================================
System name
--------------------------------------------------
(Si16O32H5)2 VASP MD nPT 20000fs, step
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
106
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 10
==================================================
CTIFOR
--------------------------------------------------
6.18106534245802
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
13.4566406371712 -1.06256258767547 -3.14903709562532
-8.027947347530718E-012 26.8208090373479 1.23234996670893
-9.045193867743019E-013 3.362000871533582E-013 35.0300041322843
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.19757713423519 8.20907086297248 0.964965799029166
4.13911775630011 2.29724585555964 16.2660095156167
3.27203242196299 12.4232191727445 34.4261371870961
10.8825145190504 20.0374892706715 18.6671448186100
1.28089285300247 18.8486333732317 3.03355694645812
3.06783813437977 25.8996749428322 31.7295972387586
4.31954792394526 9.95827662768839 26.0297295799519
5.58582755360611 9.75172544195976 25.0261578202790
2.49327320040821 18.7307059903090 2.00484165013154
5.36021436000371 16.5401296272102 15.4290832720021
0.419816569187100 24.9802681317535 1.81228133511376
3.28041391475692 24.5064893109116 6.42856785987694
4.59848409808114 15.1907843671745 17.2565381390378
7.10630153850878 23.2617255687621 32.9171610587615
2.14739914016222 23.7452601507053 24.2142643281374
3.16670941981212 22.8604047012052 25.2242865433706
5.65448610462716 25.9023328354774 32.1530164964710
8.18703800424051 3.07976191129018 12.5776795704941
10.3395026840666 12.3880088389157 3.48654128617120
1.45428520746276 12.5166149868471 9.28202795518319
7.27073217964729 3.07763571773921 14.2373616899764
11.3114269891389 5.06159328900495 29.1657896424025
6.09143864796209 10.5262699446310 18.2347770918135
13.3104509697929 8.94478241402897 28.3105287219254
5.52884820176940 17.2572021376182 34.0042044458668
6.63664031798553 9.23418858611919 17.1238855205114
8.23367219676479 22.4236317784279 3.28633099051695
9.19067039179085 11.3367287724894 18.8979114187824
7.33358931771460 15.5379372854194 16.9459303340555
0.552788275175184 19.7150378060601 34.2890365035440
6.77713891157181 23.4720206052572 24.9415355894198
13.2382124789122 23.9104135254867 29.9148979712439
0.239544430056578 25.6186107692160 4.45090103481520
6.17020980189684 4.27489298843759 12.3657081315541
13.3507115643504 5.96988705944920 32.0707471280842
5.39729662008799 15.5000874408714 12.7777613825292
7.29690422979579 5.43001768025515 4.20668198002689
0.224667791782630 9.84851642672573 9.03132601691750
2.16480558210214 1.51944730296538 16.8287654688797
12.2827377683466 4.49101883308280 14.0993887236518
1.09701687623759 2.18143137310460 14.4367262832728
2.43998128656632 10.8506092357231 26.4359600442698
5.28682396827236 8.34715930028372 18.7288018951572
6.78059827568606 11.8773839121020 26.4525416906141
4.17925571594032 11.0229642976008 20.6604517596904
0.343605500882834 10.5673706618128 27.5191745832546
2.83909331453695 0.728287061933549 31.8256678843574
3.01392353300313 3.14963250750299 29.8311921837210
4.07015816514244 18.2822196649512 1.88014556003635
3.33559833765133 23.1508954222437 8.21512895263547
0.846710491073430 20.7086901759493 2.27901863995358
5.41268768663711 23.1522670220156 6.64332622021778
5.42834084693571 23.8023696833726 4.77287097704670
3.69585196044284 25.2599334783076 3.14794170304116
5.96904815392119 17.1728262388425 13.4431326376966
8.14931632034794 11.4242365448523 6.68504278130487
2.86801737985061 10.0579522948045 18.9093065609498
5.32069108815075 22.9437465179086 25.8487379136444
3.45563404303295 15.4267766607708 16.2653162996174
6.98982317355266 9.46823376979321 25.9151477767837
6.55070989047483 0.110215665385394 21.1932665889762
3.10159183415835 24.2206254333324 23.3952726477655
2.66577032432364 20.3219604481087 33.4300859331111
0.605625558775069 22.1529524660610 1.16232158375549
6.86993192562890 24.9147821393224 31.0823183060143
13.3777241674462 4.24533854033584 31.7751062747175
2.53866865562995 16.2840589861947 32.1592653903608
8.28106893805795 8.83376896876702 14.4933560401718
0.462798221054704 11.9668965043454 4.37325527768646
8.01889373340367 16.9340020502797 0.379106497107637
9.33835992792340 4.82409268372513 13.5261203138050
5.46728988106906 2.58913211456533 15.6552361494549
8.38618512828673 -0.534496211422798 17.4756696738249
12.3767899554107 9.35711839447875 25.2361243607362
8.78249473953007 8.00650173644926 15.3424619295840
8.85316042659897 8.79350732856628 -1.52604680408658
3.69734312412139 17.0427116500222 17.9347182972976
8.20330741990569 10.9216823177495 17.8945193666414
10.9182652522124 22.2044138955799 30.3543004999789
3.49892828848192 26.2773702897615 35.1987679852987
7.47779584819450 17.1528038797757 2.62988044695511
11.1443852397100 22.4801408357328 5.19870648314932
0.665541490133267 10.0443409335330 10.4838557374275
13.4407119915839 2.42652736563256 5.84916489275330
12.2634678473336 22.1023522327876 -1.10895438721819
8.59627544542726 22.7477649668806 5.46341423085958
0.296577867865284 23.6748179172156 7.58289601284290
6.63485350208093 18.6933471261913 15.2181439648319
8.82643568624396 15.8393396208608 17.4073523987614
13.1673491786933 21.4688634639250 24.1603007263725
7.88963239093576 14.8943073866551 1.81885763551403
10.1983204752791 23.7219231656555 28.7989746180828
12.3740728992387 22.0137126190800 21.0941707071460
7.55239680679456 26.0363909323681 23.2649314914113
11.1941039780173 23.8552271047888 32.3462431820205
4.88318003655121 18.5867323594745 -8.924639220003404E-002
2.85419180461884 0.201923031617539 15.8823869473523
9.02716489875187 12.1063538038744 28.7006379848029
10.1885362307353 15.3348182424763 1.70600978422557
10.0391506505925 23.2843493739250 17.9052674620427
3.16592776576092 12.9401888302545 24.9068264315174
5.10350561677254 26.3635897780703 23.1337844854127
3.75390884945735 23.9014170542242 34.2467540470376
4.35340819621236 16.8470815609681 5.31125444405320
3.51537836194232 1.55178043237506 33.4170678293887
5.10313382194107 4.19252673883911 4.39487015944875
==================================================
Total energy (eV)
--------------------------------------------------
3636.96957407029
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.54781228590311 -7.847370890170108E-002 0.107699982030958
-17.5109980948544 -4.42640176911466 10.3107515206009
-0.313601371712768 3.126950758927709E-002 -0.185509621733418
0.549301693869345 1.61245991532147 0.714422380357301
-25.7983810786148 3.62331415069011 19.2658326730046
-0.134884517940453 3.87596956225230 4.12817937539666
-24.9824571388728 3.35023348208951 16.8138206595336
17.9617086181175 -1.47983440777683 -22.3912117707737
17.7663719625007 1.60910380937666 -19.5794446276797
3.50442313989551 2.77910212857492 -3.26336845956537
-1.79066632923984 -0.953873470071856 1.27700131365598
0.451152604172504 -2.28517705754437 2.83244157406614
7.98724118089396 -1.71040355820446 15.5559615623170
-0.746326170844533 1.48718994666822 -0.952136647639805
-46.2148557154109 -5.16713355442641 18.1682563971949
12.6851303278522 -12.1617014258233 12.1723971975987
2.51865048177979 -0.852795883853088 7.092877169146119E-003
5.51002700110346 1.52079366152214 -8.04752629374065
-0.423433625513886 0.714654663619264 -0.198018697026451
-0.960518784034387 -0.690238891977743 -9.495034916509729E-002
-5.68551158153767 0.152383427683876 7.46004666247178
0.976907711070882 0.403675840577537 0.411108626570234
-9.03127796282977 8.65284566622278 10.5870570617756
-0.754062229671573 -0.460246296727222 -0.926525832491951
-2.79742847173423 1.92293812082349 1.37271748803274
2.55612990203607 -12.6125239260329 -7.88848048527577
1.30522804455391 0.839524536707094 5.50474452264577
13.0377125113839 8.11107916587696 17.6282601639398
-9.13200350164210 -2.96963523472350 -4.13291881714496
3.57486052404011 1.19522432852460 0.613665249487605
-0.545729437895559 0.900163633203979 -1.72365558780365
-0.945591357523389 -2.563388839566539E-002 0.800765892244117
0.217267632692593 -0.305259081808732 -1.54975466308625
3.10725837271432 -0.842334864744664 1.83671518159702
0.653631422805041 -20.5676371176581 -3.21198435135582
8.70465801285002 10.5455334299840 5.31710747925528
-0.923870650516309 0.113812427914500 6.511230082113563E-002
15.0299667293425 -0.564633319173537 4.16252823296735
1.62629599507257 -4.15194142929210 -1.85173086052064
4.774715458930810E-002 -0.116771301761745 0.156431874326984
0.124738783510461 -0.103561173381816 6.029393277021244E-002
2.18748979420612 2.21370029058304 -1.01155035100866
1.72284771815569 1.96678993175898 -1.44834592753879
4.038073169645331E-002 -0.467022254612192 -0.211420233706093
-0.889073135272643 -0.735702912693652 -1.49501603983454
7.056833066944480E-002 0.415923548612433 -7.46253565544138
0.866144932180505 -1.58109918152430 -4.91627875293451
-0.583649341538575 -2.01950308478984 0.964718836419120
8.16251380267204 -3.69399789613657 -3.01761039975043
-0.113911920165888 3.07463015988622 -3.63851347679914
-3.59623677207177 9.87802134354184 -7.27307511734728
-0.423000114830710 5.33135276783830 -15.2141655327857
-0.706137797570750 -5.09119484110402 15.1405797237504
-0.809561923464538 1.32551313645065 -1.96240251399617
-10.1215815092252 -11.0016002113513 -2.85913264798267
0.132524636368299 1.593190609835770E-002 -0.362273754258205
1.93891523298398 0.534565592365998 1.24043315072471
1.69512826205385 -0.361181673064623 1.88550799509570
-11.2961212448683 4.93075348855056 -11.5891131450030
5.01075726518174 -1.25852469129590 5.48497647012929
8.79535970976177 6.98001071427029 -3.88879190638228
32.3137549302518 17.4967691479848 -31.1449363618417
-3.41209366663175 -1.32147533170353 0.706207598131217
3.79623824055604 -12.1801908356969 6.65016740644388
-2.85255220434099 -0.877248340261702 1.20782988478752
0.343309341218261 21.2209916938481 2.63450382657679
0.439152764668753 0.886355850224618 0.307383337508265
3.32826000686997 28.9049487307437 -26.2715376081570
-4.707165440406843E-003 -0.947666419695528 -0.115708226728480
0.107517315242839 0.900131618308363 2.24378414882749
-3.02545525741918 -1.73610504681193 -1.56887864443315
17.7765898097095 5.02641634541039 -10.4502555984042
-0.269368722142986 -0.574836661952440 -0.252642792299658
1.09919152607197 -0.925884224560972 9.91572129447284
-2.89236280288660 -28.4557328324820 25.9101666021952
0.119682572874224 0.911184818080646 0.185348935324893
2.46873937052546 -4.54465679377896 -3.24721894277804
-9.34586526277293 -6.39608511557309 -18.4128863925392
-0.590980728443468 1.68982563851228 -3.25441319787674
1.30857221357474 -0.906751115623624 3.00043553062479
-0.131042270023463 -1.05782397129850 -3.21408352774389
-0.172234733650860 0.740729444105468 -0.522835935153074
-14.1230262032181 0.345591218817184 -3.79303127578206
5.437162991244685E-002 -5.868994208907749E-002 -0.466915815032328
1.45935494607118 2.38103870936149 1.05189086531061
-1.29588503841402 -0.394414916938148 -5.31082869204547
0.479761940089992 -0.272041814019023 0.458015491523361
-1.15879136489405 -1.92529740195711 -0.302155171232294
9.03508544859570 2.38756683184725 4.18545983964507
-0.642604746607816 0.104397503003031 -1.20174984001522
-0.144875992067414 0.381735597849175 0.924762377183493
1.34042411734505 -1.27634475969345 2.75474154653834
0.262822904953984 -1.38157019702139 0.172204624525125
-8.91998753206609 -6.55517341500731 3.36749311369449
1.45067229024718 0.640356181316418 -3.064649777283263E-002
2.07598726904044 -1.92800788908899 -4.054632343381200E-003
-1.98444631983240 3.85006046233787 2.78099765784351
-0.358250346831110 7.886436033123497E-003 -0.205331788940718
0.279003654160059 -0.857334826120984 0.371824119943626
6.229710414687616E-002 -0.615209082478876 0.267335284192545
-0.385373634668476 -1.05873252539159 0.725220193475122
-0.131874074408603 -0.287991485760707 1.03872270793000
0.313688154830370 0.312157645214420 -0.510352967266379
7.480635748037387E-003 4.595532400295022E-002 -8.386597454493673E-002
-0.543236954045526 -1.38116116391035 -0.716951524789921
1.07085313743893 -3.181791593299457E-002 0.127609750696713
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-204.333060074745 -556.481723841692 -529.468546216298
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.94546282453909 -12.0055434263049 23.0774910643195