vasp
6.4.1
05Apr23 (build Apr 16 2023 22:14:57) gamma-only parallel
Lin64
2024 11 24
13:52:16
Relax positiion only, LKD ssNMR * Si70C67O116H224 (follow job 1427)
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
2
0.00001000
-0.02000000
800
2
1
400.00000000
1.11000000 0.73000000 0.77000000 0.32000000
F
1
0.20000000
1
F
F
F
1
17.50000000 0.00000000 0.00000000
0.00000000 17.50000000 0.00000000
0.00000000 0.00000000 17.50000000
5359.37500000
0.05714286 0.00000000 0.00000000
0.00000000 0.05714286 0.00000000
0.00000000 0.00000000 0.05714286
0.09565933 0.05717699 0.07723546
0.30962484 0.04795684 0.35398899
0.11943621 0.21567276 0.15191083
0.27807205 0.19357731 0.26265963
0.05274386 0.08736909 0.50958766
0.19684147 0.01122488 0.93525058
0.04334998 0.26635853 0.52316158
0.23872467 0.26779261 0.76212715
0.10571444 0.29006553 0.99601552
0.31914226 0.30656566 0.39273048
0.11943800 0.61798561 0.16682048
0.28908875 0.60174397 0.22500630
0.17567226 0.37193523 0.45911374
0.27757376 0.31013854 0.92492622
0.10982918 0.58355857 0.72524400
0.28516586 0.60131018 0.68467043
0.08457401 0.77085677 0.05572139
0.31438746 0.74773632 0.32950655
0.11270011 0.90893254 0.16898593
0.27624744 0.90764555 0.24996032
0.01468195 0.71193006 0.48916288
0.12318539 0.78105332 0.87522946
0.08337406 0.94472705 0.62078718
0.14986487 0.93455288 0.78519929
0.36076397 0.07664339 0.98588179
0.59299468 0.16227190 0.32284248
0.40498810 0.15185606 0.13623013
0.70422306 0.30026784 0.31712991
0.37127918 0.06032752 0.52039380
0.50251025 0.06994276 0.86598488
0.28471605 0.12851533 0.66951092
0.54377520 0.24240766 0.86748250
0.39921974 0.43260864 0.95739077
0.57550518 0.43473154 0.34005292
0.29496770 0.53011677 0.06669455
0.63957984 0.58783844 0.28487615
0.45235145 0.39924624 0.46677619
0.45880032 0.39385078 0.79767473
0.40962018 0.53876489 0.58207930
0.54335182 0.51848181 0.70830379
0.46443710 0.78376371 0.87056379
0.60287097 0.74092387 0.36329003
0.39685656 0.97221734 0.12312766
0.55039614 0.05609149 0.18019426
0.45205623 0.80653338 0.43204187
0.58439236 0.66898766 0.80973690
0.46947882 0.91735401 0.56545048
0.52942266 0.00164683 0.70422198
0.84426421 0.98676161 0.95093482
0.95414585 0.08825642 0.36273511
0.81745314 0.26883909 0.18615795
0.97953737 0.23430949 0.25970824
0.70084518 0.20816463 0.62648827
0.82465328 0.33418079 0.64779326
0.89900194 0.30072467 0.79970722
0.84720999 0.32502338 0.02609544
0.96940335 0.40469936 0.30411447
0.80703183 0.55164761 0.28234753
0.96422071 0.55382544 0.20769155
0.80656701 0.50595391 0.66571033
0.97960191 0.39581515 0.93009939
0.75576053 0.65851140 0.58998310
0.00525861 0.56579559 0.86501671
0.62302976 0.60859786 0.97793526
0.90983667 0.82706780 0.40668815
0.64572265 0.73977324 0.09482664
0.01171573 0.92469541 0.31479956
0.75864636 0.76396673 0.45619953
0.95187614 0.70181987 0.96953127
0.69819762 0.04394084 0.66969100
0.12792569 0.99494023 0.13826184
0.26081687 0.12151378 0.32035346
0.13717352 0.13751720 0.10346535
0.32872425 0.25869100 0.31067825
0.33008915 0.15749000 0.19086237
0.97673824 0.08264969 0.45354495
0.04783266 0.02462684 0.57909717
0.05642737 0.17537174 0.54389416
0.29497920 0.27073633 0.84558361
0.28856912 0.22207306 0.69701542
0.12495699 0.03369947 0.99178214
0.00403375 0.06933490 0.07896301
0.12021308 0.28556359 0.08756669
0.31714016 0.52610256 0.27314560
0.11346998 0.54909607 0.10304636
0.32644761 0.67914891 0.26419014
0.32327358 0.58811429 0.13640772
0.19541347 0.60483371 0.22381508
0.23574664 0.34936337 0.38979864
0.99268795 0.43523307 0.38838756
0.11447608 0.30211029 0.46910390
0.13578112 0.45138367 0.42454084
0.32397191 0.54058396 0.62067204
0.20278260 0.56712790 0.71537423
0.19602637 0.30476348 0.96057195
0.05977764 0.36592635 0.96976154
0.31542238 0.82881723 0.27973297
0.08810650 0.85525944 0.09709779
0.26872413 0.96927218 0.32052986
0.33388834 0.94932411 0.18664544
0.19481419 0.88562639 0.21046848
0.97016900 0.75671882 0.41727199
0.94631311 0.67738839 0.54615439
0.11032100 0.86656037 0.83754939
0.07183994 0.76659539 0.53490245
0.16590159 0.00685874 0.84605065
0.09646425 0.96499177 0.71497980
0.11872868 0.78278946 0.96960733
0.99737873 0.73687640 0.04392501
0.35748333 0.00433120 0.04610012
0.66533949 0.21653610 0.30004517
0.38424716 0.14815409 0.04485286
0.63676301 0.36523588 0.32561747
0.75565098 0.31490184 0.23992913
0.31123047 0.04779940 0.44801694
0.39623688 0.97455247 0.54961397
0.50680068 0.15913716 0.83632529
0.33045928 0.11001571 0.58872469
0.49481815 0.31523465 0.83295446
0.42688375 0.06099927 0.92186309
0.48312634 0.41760293 0.99520003
0.62562737 0.51425133 0.34182187
0.36108622 0.50468643 0.00204872
0.58970863 0.65946247 0.31929305
0.73064448 0.61376932 0.27768054
0.23372402 0.57827274 0.01202603
0.53029887 0.42689228 0.42287668
0.38723445 0.37171471 0.40347590
0.52258444 0.45950458 0.77942039
0.41829568 0.46562154 0.52395111
0.57016432 0.59851357 0.74948445
0.46885824 0.53535368 0.65418656
0.40185666 0.43421484 0.86436037
0.34108078 0.35520625 0.97113157
0.42706815 0.75692459 0.95239423
0.60491244 0.80781590 0.29689873
0.52972908 0.85003017 0.88654787
0.55984107 0.12467656 0.24100515
0.69980923 0.73939632 0.17181377
0.44867585 0.05851796 0.15266856
0.53243124 0.75919808 0.42170168
0.38260216 0.75287230 0.39574549
0.42599876 0.61288043 0.52748501
0.44414575 0.83278450 0.52497962
0.50060643 0.00524729 0.79664727
0.62249147 0.99335103 0.70273381
0.48517420 0.92688181 0.66114142
0.50141788 0.70843099 0.82941522
0.39465213 0.81892191 0.81877333
0.55453310 0.72307543 0.11931328
0.98941080 0.16891454 0.32592982
0.00818336 0.31983460 0.28611015
0.03384408 0.20986360 0.18771473
0.88970663 0.23585284 0.23611581
0.72939040 0.17615290 0.54650665
0.68907251 0.13657322 0.69073040
0.76109594 0.27019047 0.67149087
0.96332534 0.34585768 0.85242036
0.81940900 0.30707707 0.84930388
0.88742699 0.34514151 0.71791086
0.88160957 0.98040755 0.04000351
0.85197948 0.32696289 0.12058354
0.98938876 0.46718035 0.23764211
0.04051184 0.61047649 0.21723043
0.89215892 0.58828851 0.25921151
0.87644220 0.39487613 0.30409031
0.78766492 0.41942553 0.63369247
0.99535012 0.48384793 0.90831921
0.77818807 0.56721557 0.60079011
0.00169375 0.63167287 0.93093171
0.08596121 0.56731493 0.81733321
0.93204463 0.58201328 0.80853650
0.91048130 0.38660938 0.99191883
0.75979042 0.35022275 0.00184509
0.53349463 0.59941889 0.00979924
0.93290526 0.87508818 0.32818387
0.66638147 0.67259486 0.03202049
0.99379576 0.01686601 0.31612208
0.04240672 0.90481093 0.22823395
0.82361154 0.78931222 0.39411688
0.68197394 0.73726015 0.41008195
0.78811754 0.68786666 0.50484696
0.94004313 0.77315886 0.90986946
0.02794023 0.87266058 0.61361164
0.70338437 0.03661613 0.57701000
0.62133139 0.63517091 0.88890073
0.19111312 0.24263335 0.22671488
0.14416490 0.70977805 0.11881178
0.26602314 0.09522254 0.94405826
0.32055553 0.24200640 0.47541181
0.08370269 0.68135666 0.69520574
0.21817224 0.73733316 0.85538592
0.17815519 0.92275243 0.57432705
0.60290223 0.56230742 0.18822748
0.60300107 0.07332982 0.09033943
0.45120697 0.89287387 0.37210974
0.76238067 0.05732776 0.95078637
0.80981963 0.52803813 0.38593377
0.76406655 0.52036033 0.76244950
0.80908029 0.71443778 0.66350687
0.06294804 0.20377737 0.95423145
0.06125786 0.51033829 0.66569634
0.51880429 0.22956148 0.35876019
0.25342407 0.44308936 0.10988998
0.46104156 0.89268272 0.10029090
0.57630241 0.96359050 0.22308194
0.22361802 0.39712582 0.54996043
0.04671648 0.31715060 0.61594555
0.41003310 0.36842120 0.70767357
0.34908553 0.60710996 0.76935353
0.18433535 0.10805428 0.64983715
0.64557172 0.25067063 0.84031829
0.50074107 0.43188788 0.26510479
0.92887933 0.01612574 0.89314132
0.67526557 0.51658756 0.98265975
0.41724747 0.30564720 0.13693898
0.76102018 0.29743873 0.40609884
0.61364601 0.47104672 0.64579714
0.64937043 0.66441282 0.58601222
0.80274746 0.89513621 0.91459783
0.76754644 0.18422764 0.14540824
0.23984989 0.91980259 0.96686678
0.22047084 0.37154401 0.74905435
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0.13802428 0.08010277 0.44798967
0.22400392 0.73178139 0.38065248
0.06438832 0.62588883 0.44793590
0.24282030 0.89848655 0.74916184
0.56397662 0.93995031 0.52484997
0.64808086 0.74365195 0.77137034
0.50785614 0.09571968 0.66243410
0.93347493 0.54819135 0.10663176
0.90675107 0.89644879 0.48670093
0.95196106 0.27780415 0.47166393
0.14781696 0.21988577 0.78637346
0.73486136 0.84225723 0.52355595
0.78194443 0.00257607 0.72004898
0.33221700 0.07578220 0.74838864
0.53519492 0.24415359 0.97288079
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0.60987094 0.26492991 0.61915719
0.46679893 0.23520152 0.15483429
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0.92670989 0.55289455 0.76123828
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0.86890511 0.71787966 0.64416643
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0.06927515 0.45301437 0.68976357
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0.03442508 0.37810349 0.60843399
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0.36071241 0.02356538 0.72877832
0.37490844 0.11270536 0.77574028
0.56232355 0.19253923 0.99601727
0.56423808 0.29450814 0.99649367
0.47544815 0.24504624 0.99157951
0.81271693 0.19842435 0.97899331
0.90199509 0.22487463 0.94201940
0.89571181 0.19230831 0.03794007
0.76578240 0.52291968 0.15304592
0.82417887 0.44625790 0.18594566
0.72895647 0.45191797 0.21631540
0.96502574 0.03121926 0.06266960
0.85384481 0.99172664 0.15379972
0.77803177 0.95781892 0.09511342
0.88234523 0.17410633 0.74553153
0.98031467 0.19893439 0.74343350
0.93812387 0.16582876 0.82959298
0.68113847 0.06040572 0.35862375
0.64862909 0.10955795 0.44047023
0.58927198 0.03894121 0.39626902
0.47064123 0.15999654 0.52997615
0.50826801 0.07645131 0.48741545
0.45012895 0.13860096 0.43384045
0.84809009 0.83210603 0.07898384
0.92306508 0.86722300 0.13784211
0.83082899 0.85259995 0.17715059
0.93116513 0.82052219 0.80235559
0.93982125 0.71874464 0.80281164
0.85164590 0.76204747 0.83043814
0.65105403 0.88099420 0.09014507
0.71644336 0.83714929 0.02669079
0.61792289 0.84157946 0.00153649
0.09472242 0.83284232 0.37679450
0.07362748 0.90572524 0.44205713
0.14222012 0.92231616 0.36841630
0.82912048 0.02682384 0.37027427
0.82082098 0.12561879 0.39182322
0.83083852 0.09530023 0.29470854
0.56373297 0.23098776 0.59357894
0.58915951 0.28810574 0.67384445
0.62070467 0.31364968 0.58088857
0.48513848 0.23614339 0.21452120
0.50538236 0.46480093 0.01545553
0.51843956 0.23432697 0.11936632
0.23628140 0.73382907 0.66603107
0.32778813 0.72273899 0.62477922
0.24504728 0.68665218 0.57745459
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
1 1 1
0.00000000 0.00000000 0.00000000
1.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
1.00000000
Relax positiion only, LKD ssNMR * Si70C6
F
normal
400.00000000
644.87300000
0.00001000
38
11
976
-1
-1
1468.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
F
0.00000000 0.00000000 0.00000000 0.00000000
-100
2
F
0
2
1
1
F
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
-1.00000000
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
60
-5
2
400.00000000
T
F
0.00100000
0.00000000
0.30000000
4
0.40000000
0.40000000
1.00000000
0.10000000
1.60000000
1.00000000
4
F
-45
100.00000000
1
1
5
F
F
0
1.00000000
-100.00000000 -100.00000000 -100.00000000
0.00000000
90
90
90
180
180
180
F
800
2
0
2
0.00000000
-0.02000000
1
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
800
256
10.00000000
2
0.00001000
0
1.11000000 0.73000000 0.77000000 0.32000000
301
10.00000000
-10.00000000
0.00000000
1
F
F
F
F
F
F
F
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
4
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 16.00000000 12.01100000 1.00000000
0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 1.00000000 1.00000000 1.00000000
T
T
F
0
F
0
--
1
F
F
F
F
F
F
F
-1.00000000
0
0
0.00000000
0.00000000
0.00000000
1.00000000
1.00000000
1.00000000
1.00000000
1
1
1
F
F
F
0
0
F
0.00000000
0.00000000
0
F
1
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
6.74135220
1.00000000
F
F
F
F
0.10000000
-1.00000000
0.00200000
-0.10000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
F
0.00000000 0.00000000 0.00000000
T
F
F
F
T
0
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
F
-1
-1
F
F
F
F
T
0
-1 0 0 0
F
F
F
F
F
F
2
F
F
F
F
F
F
-1.60000002
-1.60000002
-1.00000000
F
-1
0.00000000
0
0
-1
-1
-1
1
1
3
4
0
-30.00000000
-30.00000000
-200.00000000
0
-0.10000000
F
F
F
F
F
F
F
1
1
1
2800
0
-1
-1
0.80000001
1.00000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000
0.00000000
0.00000000
1
F
F
477
4
ion
element
atomtype
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
type
atomspertype
element
mass
valence
pseudopotential
70Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
116O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
67C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
224H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
17.50000000 0.00000000 0.00000000
0.00000000 17.50000000 0.00000000
0.00000000 0.00000000 17.50000000
5359.37500000
0.05714286 0.00000000 0.00000000
0.00000000 0.05714286 0.00000000
0.00000000 0.00000000 0.05714286
0.09565933 0.05717699 0.07723546
0.30962484 0.04795684 0.35398899
0.11943621 0.21567276 0.15191083
0.27807205 0.19357731 0.26265963
0.05274386 0.08736909 0.50958766
0.19684147 0.01122488 0.93525058
0.04334998 0.26635853 0.52316158
0.23872467 0.26779261 0.76212715
0.10571444 0.29006553 0.99601552
0.31914226 0.30656566 0.39273048
0.11943800 0.61798561 0.16682048
0.28908875 0.60174397 0.22500630
0.17567226 0.37193523 0.45911374
0.27757376 0.31013854 0.92492622
0.10982918 0.58355857 0.72524400
0.28516586 0.60131018 0.68467043
0.08457401 0.77085677 0.05572139
0.31438746 0.74773632 0.32950655
0.11270011 0.90893254 0.16898593
0.27624744 0.90764555 0.24996032
0.01468195 0.71193006 0.48916288
0.12318539 0.78105332 0.87522946
0.08337406 0.94472705 0.62078718
0.14986487 0.93455288 0.78519929
0.36076397 0.07664339 0.98588179
0.59299468 0.16227190 0.32284248
0.40498810 0.15185606 0.13623013
0.70422306 0.30026784 0.31712991
0.37127918 0.06032752 0.52039380
0.50251025 0.06994276 0.86598488
0.28471605 0.12851533 0.66951092
0.54377520 0.24240766 0.86748250
0.39921974 0.43260864 0.95739077
0.57550518 0.43473154 0.34005292
0.29496770 0.53011677 0.06669455
0.63957984 0.58783844 0.28487615
0.45235145 0.39924624 0.46677619
0.45880032 0.39385078 0.79767473
0.40962018 0.53876489 0.58207930
0.54335182 0.51848181 0.70830379
0.46443710 0.78376371 0.87056379
0.60287097 0.74092387 0.36329003
0.39685656 0.97221734 0.12312766
0.55039614 0.05609149 0.18019426
0.45205623 0.80653338 0.43204187
0.58439236 0.66898766 0.80973690
0.46947882 0.91735401 0.56545048
0.52942266 0.00164683 0.70422198
0.84426421 0.98676161 0.95093482
0.95414585 0.08825642 0.36273511
0.81745314 0.26883909 0.18615795
0.97953737 0.23430949 0.25970824
0.70084518 0.20816463 0.62648827
0.82465328 0.33418079 0.64779326
0.89900194 0.30072467 0.79970722
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