1.0 Version
**************************************************
The number of configurations
--------------------------------------------------
354
**************************************************
The maximum number of atom type
--------------------------------------------------
3
**************************************************
The atom types in the data file
--------------------------------------------------
Si O H
**************************************************
The maximum number of atoms per system
--------------------------------------------------
16
**************************************************
The maximum number of atoms per atom type
--------------------------------------------------
16
**************************************************
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
--------------------------------------------------
618 968 252
**************************************************
Basis set for Si
--------------------------------------------------
251 4
26 3
12 16
12 15
16 14
28 2
16 13
331 4
14 13
296 4
27 12
216 4
25 12
25 9
346 4
162 3
311 3
261 3
21 12
16 12
311 1
241 4
14 4
90 4
14 2
22 14
142 4
24 16
21 9
16 10
127 4
24 14
16 9
12 9
98 4
12 11
12 12
24 5
20 15
291 4
20 13
23 16
241 3
266 4
20 11
23 13
20 10
27 6
20 9
22 7
306 4
20 5
127 3
20 3
20 2
15 2
216 3
211 3
23 12
15 7
95 4
183 3
80 3
23 9
19 12
17 9
341 4
17 12
310 3
97 4
17 16
246 4
18 7
18 9
251 3
18 11
23 10
183 1
19 11
336 3
70 3
75 2
80 2
286 4
266 3
65 3
75 1
147 3
80 1
276 4
121 3
296 3
276 3
126 4
132 3
188 3
152 3
217 4
113 4
168 4
266 2
281 3
306 3
276 2
326 3
89 3
112 3
316 4
341 3
316 3
280 3
74 3
216 2
216 1
59 4
146 4
88 4
266 1
63 3
203 3
354 4
241 2
97 1
296 2
226 3
96 4
94 2
96 3
120 3
142 3
98 2
87 4
246 3
182 3
256 3
53 3
211 2
167 3
54 2
198 3
231 4
157 3
286 3
198 2
152 1
98 1
331 3
211 1
87 2
173 3
161 4
167 2
168 3
306 2
326 2
178 3
96 1
86 3
146 3
241 1
341 2
206 3
217 3
66 3
335 4
67 1
168 2
71 2
301 3
296 1
187 3
77 2
167 1
76 2
76 3
92 3
77 1
151 3
113 3
316 2
81 4
335 3
161 3
91 2
92 1
91 4
101 4
236 4
101 3
109 4
102 2
116 3
251 1
109 3
117 3
103 3
105 4
112 2
271 3
215 4
261 2
108 3
256 2
108 2
109 1
286 2
110 1
110 2
110 3
110 4
111 1
111 2
111 3
111 4
197 3
286 1
113 2
114 1
119 4
279 4
315 4
256 1
206 1
182 1
117 1
177 3
118 1
142 2
300 3
221 4
181 4
142 1
173 2
340 4
177 2
122 1
285 4
351 4
125 3
124 3
315 3
271 2
181 3
156 3
330 4
126 1
305 3
126 3
236 3
218 3
128 1
240 4
128 3
240 3
129 1
315 2
129 3
129 4
130 1
130 2
130 3
130 4
285 3
285 2
131 3
205 3
231 3
136 4
136 3
340 3
136 2
137 1
340 2
137 3
231 2
192 3
138 3
138 4
305 1
314 3
139 3
215 3
225 4
309 4
140 3
215 2
141 1
326 1
141 3
351 3
143 1
240 2
143 3
275 3
144 1
144 2
144 3
144 4
265 4
321 3
145 3
145 4
295 4
245 3
205 2
346 3
346 1
149 1
330 3
149 3
270 4
351 2
255 3
150 3
210 3
295 3
236 2
153 1
153 2
153 3
291 3
245 2
221 3
154 3
309 3
265 3
354 3
155 3
250 4
250 3
210 2
250 2
210 1
329 4
221 2
215 1
192 2
159 3
225 3
354 2
339 4
160 3
240 1
231 1
351 1
163 3
354 1
164 1
214 3
164 3
164 4
350 3
214 2
165 3
255 1
350 2
275 2
168 1
169 1
250 1
169 3
169 4
230 4
314 2
170 3
244 4
230 3
249 4
171 3
325 3
270 3
230 2
172 3
269 4
353 4
249 3
174 3
261 1
230 1
192 1
175 3
249 2
275 1
353 3
176 3
176 4
295 2
284 3
254 4
179 3
196 3
265 1
249 1
180 3
209 4
309 2
269 3
334 4
295 1
349 3
201 4
264 4
254 3
185 3
260 3
279 3
264 3
186 3
196 2
329 3
309 1
189 3
191 3
209 3
304 4
304 3
204 3
235 3
264 2
194 1
201 3
194 3
299 4
329 2
334 3
195 3
290 3
274 3
304 2
314 1
199 3
254 2
213 3
200 2
200 3
290 2
204 1
213 2
324 3
329 1
207 3
239 3
208 1
320 3
208 3
268 3
320 1
308 4
324 1
328 4
212 3
264 1
225 2
221 1
308 3
222 1
222 2
222 3
222 4
223 1
223 2
223 3
223 4
224 1
224 2
224 3
224 4
225 1
284 1
299 3
227 3
229 3
308 2
228 2
228 3
228 4
229 1
345 3
232 1
352 3
232 3
232 4
234 4
233 3
234 3
234 2
237 1
237 2
237 3
237 4
299 2
238 3
274 2
244 3
242 1
259 3
242 3
319 4
243 1
328 3
243 3
243 4
244 1
299 1
247 1
247 2
247 3
259 2
344 3
254 1
248 3
334 2
252 1
283 4
252 3
279 2
304 1
294 3
253 3
348 4
319 3
257 3
289 3
258 1
274 1
258 3
313 4
283 3
262 3
262 4
263 1
263 2
263 3
263 4
289 2
308 1
267 3
268 2
268 1
272 1
272 2
272 3
272 4
273 1
273 2
273 3
278 3
334 1
277 3
298 3
319 2
282 1
282 2
282 3
282 4
283 1
283 2
294 2
289 1
287 3
318 4
288 4
307 4
288 3
292 1
323 3
292 3
294 1
339 3
293 2
293 3
297 1
303 4
297 3
298 2
298 1
302 1
302 2
302 3
352 1
303 1
343 4
303 3
307 1
318 3
307 3
312 1
312 2
312 3
313 3
313 1
318 1
333 3
317 3
343 3
348 3
322 2
322 3
338 3
327 1
327 2
327 3
327 4
328 1
332 1
333 2
332 3
333 1
337 1
337 2
337 3
337 4
338 1
342 4
342 2
342 3
348 1
347 3
**************************************************
Basis set for O
--------------------------------------------------
206 12
80 12
321 12
266 12
354 9
109 12
256 12
296 11
316 12
351 12
216 12
178 11
108 12
216 11
178 9
147 12
80 8
321 10
152 11
354 8
85 10
152 10
311 12
286 12
142 12
98 12
311 9
246 12
64 12
80 5
246 9
168 12
241 12
341 12
211 12
316 10
231 12
126 12
188 12
54 5
168 11
236 12
152 9
97 11
125 12
326 12
79 8
203 9
198 9
346 11
256 11
113 12
306 11
167 9
167 8
168 10
216 10
316 9
198 7
231 11
276 12
59 9
53 10
127 12
69 11
236 11
236 10
126 11
69 10
98 10
246 8
231 10
74 7
109 11
291 12
147 9
276 11
113 11
102 11
167 6
331 12
98 9
152 8
147 8
168 9
93 12
162 10
216 9
221 11
97 9
206 11
198 6
63 6
251 11
306 10
68 6
109 10
97 8
251 10
93 7
97 7
93 6
256 10
168 8
221 10
173 12
336 12
256 9
109 9
261 12
120 10
188 9
147 7
326 11
126 10
92 11
92 10
77 12
96 12
96 10
98 8
103 12
84 5
241 11
57 9
83 12
73 5
306 9
152 6
220 10
336 9
286 10
120 9
236 9
216 8
261 11
157 9
132 9
147 6
117 12
311 7
173 9
341 9
96 7
66 9
346 10
133 9
66 12
266 9
136 10
168 7
113 10
162 9
276 9
152 5
71 9
206 9
216 7
351 11
72 5
126 9
91 11
76 6
76 7
341 8
91 10
346 9
117 11
81 5
241 10
113 9
81 8
261 10
271 10
241 9
87 8
91 9
286 9
286 7
91 5
91 6
136 9
98 5
98 6
251 9
108 11
251 8
146 11
112 12
193 9
276 7
226 11
108 9
146 10
137 12
216 6
103 9
105 10
216 5
197 9
103 7
112 9
261 9
183 9
215 12
341 6
226 10
215 11
108 5
316 7
109 6
109 7
109 8
110 5
110 6
110 7
110 8
110 9
110 10
110 11
110 12
111 5
111 6
111 7
281 9
111 9
111 10
111 11
111 12
113 5
113 6
113 7
113 8
119 12
114 6
286 6
261 8
291 9
226 9
321 9
301 9
211 11
256 7
211 10
245 12
215 10
173 7
271 9
341 5
117 5
117 6
326 10
321 6
117 9
117 10
285 12
142 9
285 9
340 12
211 9
142 8
336 7
266 8
119 5
142 7
251 6
156 12
340 11
211 8
291 8
187 9
326 9
336 6
275 12
121 9
125 9
236 7
132 6
305 11
122 9
211 7
177 9
331 10
215 9
241 8
335 12
331 9
197 7
251 5
211 6
215 8
266 7
126 8
127 5
127 6
127 7
241 7
127 9
128 5
275 11
256 6
128 8
128 9
266 6
296 9
128 12
129 5
129 6
266 5
129 8
129 9
129 10
129 11
129 12
130 5
130 6
296 8
130 8
130 9
130 10
130 11
130 12
255 12
131 6
225 12
221 8
131 9
265 12
131 11
340 10
182 12
215 7
271 7
136 8
340 9
300 9
275 9
146 9
285 6
285 5
137 6
321 5
217 10
137 9
330 12
340 8
330 9
275 8
138 8
138 9
300 6
320 12
138 12
211 5
210 12
340 7
221 6
139 9
197 6
255 11
320 11
354 7
210 11
265 11
140 8
140 9
241 6
275 7
255 10
284 12
305 9
141 7
326 8
141 9
141 10
141 11
305 7
143 5
143 6
265 10
143 8
143 9
143 10
143 11
143 12
144 5
144 6
144 7
144 8
144 9
144 10
144 11
144 12
255 9
145 6
145 7
145 8
145 9
329 11
145 11
145 12
241 5
146 6
146 7
250 12
329 10
245 9
225 11
284 11
148 9
280 9
231 9
310 9
149 5
261 7
255 8
275 6
149 9
236 6
284 10
261 6
299 12
296 7
205 12
225 10
150 9
296 6
150 11
150 12
205 9
316 5
320 10
265 9
151 9
240 12
153 5
153 6
153 7
153 8
153 9
296 5
245 8
153 12
275 5
236 5
231 8
225 9
154 9
351 9
340 6
335 10
270 12
260 12
260 11
155 8
155 9
329 9
155 11
351 8
255 7
215 6
231 7
196 12
156 9
245 7
182 11
177 6
346 6
231 6
158 9
192 12
182 9
218 10
315 12
299 11
274 12
240 11
159 9
284 9
210 9
204 12
254 12
320 9
351 7
335 9
160 9
274 9
309 11
320 8
161 5
351 6
250 9
161 8
161 9
305 6
210 8
270 10
335 8
163 9
345 9
335 6
290 12
164 5
230 12
164 7
164 8
164 9
164 10
295 12
164 12
245 6
230 11
329 8
202 9
165 9
290 10
284 7
254 10
215 5
196 9
213 9
295 11
166 9
204 10
168 5
168 6
230 9
169 6
329 7
169 8
169 9
169 10
169 11
169 12
244 12
284 6
214 12
235 10
170 9
244 11
192 9
309 10
192 8
270 9
235 9
250 8
171 9
240 10
260 9
290 9
182 7
172 6
172 7
326 7
172 9
315 10
340 5
274 8
225 8
210 7
174 7
196 7
174 9
210 6
265 7
174 12
329 6
186 9
214 7
299 9
175 9
210 5
299 8
175 12
284 5
274 5
240 9
290 7
176 9
299 7
176 11
176 12
177 5
209 12
192 5
295 10
214 11
179 9
339 12
354 5
240 8
204 9
196 6
295 9
283 12
180 9
244 10
320 6
273 12
279 9
181 6
269 12
201 9
181 9
181 10
181 11
181 12
304 12
315 9
304 10
273 10
351 5
184 9
221 5
344 9
273 9
244 9
230 6
264 12
264 11
185 9
234 12
225 7
298 12
204 8
295 8
283 11
213 12
309 9
309 8
250 5
189 9
304 9
259 9
319 11
350 12
254 9
254 8
254 7
190 9
304 8
298 11
244 8
339 9
209 10
344 8
329 5
194 9
298 9
315 8
194 12
328 12
195 6
240 7
326 5
195 9
195 10
343 12
200 10
350 9
353 9
209 9
199 9
199 10
240 6
273 8
225 6
350 6
295 7
264 10
200 9
269 10
350 5
249 11
209 7
269 9
289 12
249 10
207 9
319 10
207 11
334 11
208 5
353 7
208 7
208 8
208 9
208 10
234 9
208 12
264 9
209 6
304 7
352 12
212 7
289 9
212 9
212 10
214 9
212 12
283 10
309 7
219 10
219 6
219 9
219 11
222 5
222 6
222 7
222 8
222 9
222 10
222 11
222 12
223 5
223 6
223 7
223 8
223 9
223 10
223 11
223 12
224 5
224 6
224 7
224 8
224 9
224 10
224 11
224 12
225 5
227 6
227 9
314 12
227 12
334 10
325 12
228 9
304 6
295 6
328 10
349 12
229 10
229 9
232 5
254 5
232 7
232 8
232 9
334 9
232 11
232 12
233 9
319 9
319 6
334 8
234 7
343 11
237 6
237 7
237 8
237 9
237 10
237 11
325 9
352 10
278 9
240 5
238 9
349 9
239 11
238 12
239 10
239 7
239 9
298 8
249 9
242 9
334 7
242 12
243 5
243 6
244 7
243 9
328 9
243 11
243 12
244 5
298 6
249 8
278 7
247 7
334 6
247 9
295 5
304 5
314 9
343 10
352 9
248 9
249 5
248 12
253 12
252 6
252 7
324 12
252 9
318 12
294 11
252 12
349 8
258 9
253 7
253 8
253 9
283 9
289 8
264 8
318 11
257 9
289 7
264 7
257 12
339 7
258 6
262 5
303 12
264 5
263 12
262 9
263 11
263 10
262 12
314 8
263 6
314 7
263 8
263 9
268 12
324 11
267 7
303 11
267 9
268 9
348 12
273 7
268 5
289 6
272 5
272 6
272 7
272 8
272 9
272 10
272 11
272 12
273 5
273 6
278 6
309 5
318 10
348 11
277 9
308 12
283 8
339 6
282 7
324 10
282 9
348 10
282 11
324 9
314 6
283 6
283 7
294 9
288 12
287 9
287 10
288 11
288 10
288 9
288 8
292 5
294 8
294 5
328 6
292 9
293 10
293 9
292 12
293 8
293 6
303 9
318 9
338 12
308 11
297 9
297 10
297 12
303 8
303 7
303 6
313 12
302 9
302 10
302 11
302 12
303 5
307 5
308 10
313 11
308 9
307 9
308 8
307 11
308 7
308 5
308 6
313 10
313 9
313 8
312 8
312 9
313 7
313 6
312 12
317 5
317 6
317 7
317 8
317 9
318 8
318 6
317 12
328 5
322 6
323 9
322 9
327 5
338 9
327 12
327 8
327 9
327 10
338 8
333 9
332 9
348 9
348 8
332 12
337 5
337 6
338 7
343 9
337 9
337 10
337 11
338 5
343 6
342 6
342 7
342 12
342 9
347 10
347 9
348 6
347 11
**************************************************
Basis set for H
--------------------------------------------------
98 13
99 13
236 13
101 13
341 13
103 13
104 13
211 13
106 13
188 13
108 13
109 13
110 13
111 13
112 13
113 13
114 13
115 13
116 13
117 13
118 13
119 13
120 13
121 13
122 13
123 13
124 13
125 13
126 13
127 13
128 13
129 13
130 13
131 13
132 13
133 13
331 13
135 13
136 13
137 13
138 13
139 13
140 13
141 13
142 13
143 13
144 13
145 13
146 13
147 13
148 13
149 13
150 13
151 13
152 13
153 13
154 13
155 13
156 13
157 13
158 13
159 13
160 13
161 13
162 13
163 13
164 13
165 13
166 13
167 13
168 13
169 13
170 13
171 13
172 13
173 13
174 13
175 13
176 13
177 13
178 13
179 13
180 13
181 13
182 13
183 13
184 13
185 13
186 13
187 13
189 13
190 13
191 13
192 13
193 13
194 13
195 13
196 13
197 13
198 13
199 13
200 13
201 13
202 13
203 13
204 13
205 13
206 13
207 13
208 13
209 13
210 13
212 13
213 13
214 13
215 13
216 13
217 13
218 13
219 13
220 13
221 13
222 13
223 13
224 13
225 13
226 13
227 13
228 13
229 13
230 13
231 13
232 13
233 13
234 13
235 13
237 13
238 13
239 13
240 13
241 13
242 13
243 13
244 13
245 13
246 13
247 13
248 13
249 13
250 13
251 13
252 13
253 13
254 13
255 13
256 13
257 13
258 13
259 13
260 13
261 13
262 13
263 13
264 13
265 13
266 13
267 13
268 13
269 13
270 13
271 13
272 13
273 13
274 13
275 13
276 13
277 13
278 13
279 13
280 13
281 13
282 13
283 13
284 13
285 13
286 13
287 13
288 13
289 13
290 13
291 13
292 13
293 13
294 13
295 13
296 13
297 13
298 13
299 13
300 13
301 13
302 13
303 13
304 13
305 13
306 13
307 13
308 13
309 13
310 13
311 13
312 13
313 13
314 13
315 13
316 13
317 13
318 13
319 13
320 13
321 13
322 13
323 13
324 13
325 13
326 13
327 13
328 13
329 13
330 13
332 13
333 13
334 13
335 13
336 13
337 13
338 13
339 13
340 13
342 13
343 13
344 13
345 13
346 13
347 13
348 13
349 13
350 13
351 13
352 13
353 13
354 13
**************************************************
Configuration num. 1
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8372600000000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 5.41863000000000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 5.41863000000000
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.03198625000000 2.03198625000000 2.03198625000000
3.38664375000000 3.38664375000000 3.38664375000000
2.03198625000000 4.74130125000000 4.74130125000000
3.38664375000000 0.677328750000000 0.677328750000000
4.74130125000000 2.03198625000000 4.74130125000000
0.677328750000000 3.38664375000000 0.677328750000000
4.74130125000000 4.74130125000000 2.03198625000000
0.677328750000000 0.677328750000000 3.38664375000000
7.45061625000000 2.03198625000000 2.03198625000000
8.80527375000000 3.38664375000000 3.38664375000000
7.45061625000000 4.74130125000000 4.74130125000000
8.80527375000000 0.677328750000000 0.677328750000000
10.1599312500000 2.03198625000000 4.74130125000000
6.09595875000000 3.38664375000000 0.677328750000000
10.1599312500000 4.74130125000000 2.03198625000000
6.09595875000000 0.677328750000000 3.38664375000000
==================================================
Total energy (eV)
--------------------------------------------------
-86.4494455855618
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
3.769314012894251E-004 3.846668703400778E-006 -2.199555000766567E-005
-4.035437796015089E-004 5.994359063818252E-006 4.959920365543922E-008
3.722104908618183E-004 1.643455209191424E-006 -2.308264750268182E-007
-4.008288222396124E-004 1.613869979801721E-005 1.523014208593437E-006
4.115570096191893E-004 -6.958694454628306E-006 1.261159712732569E-005
-4.326018127389017E-004 -7.963202889968655E-006 -1.234812740397682E-007
4.217860132081437E-004 6.285630023519043E-006 4.106937180139872E-006
-4.348985885127015E-004 -3.943793248479699E-006 5.077377794581680E-006
4.145668776498295E-004 -4.801789148557285E-006 -2.891209015031065E-006
-3.723141220907979E-004 5.932991962374346E-008 5.796803701536062E-006
3.992352444413378E-004 2.406522935956975E-006 -1.488918714697946E-005
-3.820816836893042E-004 9.842661137421842E-006 5.589645089211531E-006
4.215665387080229E-004 1.313354559943937E-005 2.382107918881894E-006
-4.110560078202362E-004 -3.772456144954123E-006 6.958211657249429E-007
4.208576762638238E-004 -7.957568356098208E-006 7.214705131450947E-007
-4.029614582678594E-004 -1.606079270606161E-005 2.882171690770895E-006
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
23.4559718554887 25.5095478062013 25.5095261974354
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.631602320705516E-004 -7.754808706161318E-004 -1.037334377165155E-004
**************************************************
Configuration num. 2
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8357700197684 2.769449691748352E-003 2.267209883350786E-003
0.000000000000000E+000 5.41774751929492 2.313535340614754E-003
0.000000000000000E+000 0.000000000000000E+000 5.41640622992997
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.01956879136120 2.02705485265144 2.03651661082933
3.38808047988974 3.39017553812293 3.38217568525998
2.03215385329312 4.74494731934749 4.73654705270069
3.37395502227464 0.667546008049971 0.681336658261637
4.74202392451902 2.03730653178404 4.73829516903867
0.660290364670119 3.38630155705699 0.679540167379760
4.73877036697640 4.73816985428763 2.02757663061473
0.675956745700490 0.667334774721073 3.38010666326854
7.44098039172432 2.04137747649359 2.03292940189804
8.80815986042982 3.37943230837460 3.39301079246330
7.44767532085465 4.75638084171347 4.75666689419074
8.81009143106246 0.687794928718670 0.670342699791914
10.1591122033209 2.02266313213230 4.74900678659717
6.09081641308623 3.37338167046705 0.679632363716084
10.1571347982282 4.74445994315915 2.04391204835231
6.09613058065813 0.682879775764525 3.37922014495986
==================================================
Total energy (eV)
--------------------------------------------------
-86.4286372225904
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
8.122338194147791E-002 0.103735546631484 -6.955337924296018E-002
-7.254182870125088E-002 -6.263478727938550E-002 2.988521833305879E-002
-8.428061511293032E-002 -0.180190066640762 5.462581707343692E-002
0.119681411979278 0.194669396070841 -6.677625845806198E-002
-0.143485917981358 -0.165124565706135 6.326168329163090E-003
0.197711541041912 3.019728859630596E-002 -2.776643410740247E-002
4.762574555844271E-002 1.174280190010245E-002 2.856865003101588E-002
-7.779231665099321E-003 0.100372316777219 0.129605253082940
0.205521659022507 -9.921208995376241E-002 -1.279765746583473E-002
-0.139956347969083 0.136936521158549 8.784570710172469E-002
7.025991788428254E-003 -0.222741504099871 -0.174300469264172
-0.125458042970512 -7.167715046446245E-002 0.304878494265175
7.923362237853779E-002 9.239273528695714E-002 -0.188490280045036
2.298380257356172E-002 0.249203725258548 -4.806416619801188E-002
-0.130164637986922 -3.535373755411070E-002 -0.117931098831214
-5.724227710231695E-002 -8.212748761601812E-002 6.398530515991403E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
24.1695999912674 26.2193090829402 26.5053254516741
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.68139662060739 -0.604155594065524 1.79160980748775
**************************************************
Configuration num. 3
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8347372142065 5.304019922294484E-003 4.583533405004964E-003
-4.958565333940259E-020 5.41680336329290 4.762887066640725E-003
1.490761887622156E-019 3.810149202699320E-023 5.41410836455168
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.01177000650252 2.02577988309958 2.04492491581826
3.39289676115229 3.39551700208085 3.38198003108630
2.02586771027768 4.74460617647486 4.73658834283784
3.36391651135845 0.658648591248401 0.686458688144593
4.74060231119680 2.03832069204036 4.73707928360516
0.645530804659373 3.38578885150759 0.680604361264535
4.73882386648205 4.74000669243907 2.02490898515803
0.679617993219274 0.660300429575149 3.37516051131998
7.43236788926479 2.05620478193463 2.03500422571335
8.81044675706050 3.37429606950224 3.39992867143847
7.44090087235180 4.76888294239994 4.77196553684562
8.81022458287507 0.697143508273649 0.668614715783002
10.1601469712434 2.01551663517835 4.75784913959162
6.08729226916529 3.36193556019983 0.681899415671786
10.1438803054272 4.74534071317470 2.06022429850806
6.09858754255554 0.686824418569431 3.37279489301460
==================================================
Total energy (eV)
--------------------------------------------------
-86.3829257867853
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.162587441956744 0.189148463605384 -0.185951525656949
-0.157368611285573 -9.377465282150085E-002 6.090557305159269E-002
-5.279189604882176E-002 -0.287730149458138 7.441635529503593E-002
0.151708345006496 0.357276842979469 -0.115282553602742
-0.214645473350557 -0.288588498716528 -2.689178545647950E-003
0.291885603237150 6.549931680863251E-002 6.981215632396050E-002
8.969849025398792E-002 -3.801720353776487E-002 4.280647695126674E-002
-0.115855530802001 0.153556020896869 0.224237274475320
0.382538885400376 -0.250227177710459 -3.882620578759119E-003
-0.281904212569441 0.219841095225021 0.239015487720705
5.937509037408286E-002 -0.400380724947511 -0.328622387491086
-0.224724945239578 -0.109527317239499 0.532606172750723
0.132531631710630 0.121007031112738 -0.369976566869333
-3.505909778573130E-002 0.470306961273117 -8.382771765650106E-002
-7.153351694765436E-002 -1.545140134768720E-002 -0.277978208929709
-0.115727291472502 -9.262468733338290E-002 0.124008783695843
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
24.0929926350734 27.5330298684762 28.0872927421484
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.71025558148001 -2.59542063925765 3.38166442502325
**************************************************
Configuration num. 4
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8341792521826 7.817946303175076E-003 6.392971162979261E-003
-1.970592254474720E-019 5.41593734531220 7.110643839214449E-003
1.341049514323250E-018 -2.441024938422395E-015 5.41199969323060
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.00525783134382 2.02954502683409 2.05203744122364
3.39483994859837 3.40643747037772 3.38382663880465
2.02547481363056 4.74869971786221 4.73595397781975
3.35673463593951 0.653160968987754 0.689579075126918
4.73598186161552 2.04427989352041 4.73430822460939
0.636939093444232 3.38245996648928 0.683250452936144
4.73278870073549 4.74545070762124 2.01805878169581
0.679595790145318 0.653257682085077 3.37109184806481
7.42493928974562 2.07118584514663 2.03601397122146
8.81250668123900 3.37092517662513 3.40633140283348
7.43026596091790 4.77470435907584 4.78607413811356
8.81270404478145 0.707966921992081 0.666408173719581
10.1588761263131 2.00982353264397 4.76833772367795
6.08254574985333 3.35562833365127 0.690616602079634
10.1305188225110 4.74749228064123 2.07595907930053
6.09918403445186 0.691653791037894 3.36600891140036
==================================================
Total energy (eV)
--------------------------------------------------
-86.3249800028004
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.237858322077448 0.185153455453405 -0.229933521755732
-0.209070059248971 -0.148885742075836 3.533223059207654E-002
-0.125647212159869 -0.393808103175901 0.124979217628566
0.134952402604777 0.561162004793067 -0.164086248082949
-0.206721492817409 -0.394419814180896 1.274388347737429E-002
0.325743238983624 0.183070390661187 0.116429653689491
0.183040101557140 -8.362127742875236E-002 0.140377996255177
-0.166157767575732 0.244309794841983 0.303174297903043
0.557434843352812 -0.407135801863813 4.289321451290613E-002
-0.419386991304462 0.265016988896747 0.374985085476777
0.149134462086856 -0.454907573285750 -0.443096777097374
-0.409731749587523 -0.219255741986547 0.727867473708488
0.242674818864050 0.180173997108953 -0.577648818870142
-0.129197227211781 0.614546841903388 -0.189773814709020
1.274939377804335E-002 -2.150300026961669E-002 -0.455602659327682
-0.177167712689732 -0.109878131727705 0.180973057152956
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
25.1238023970442 28.3460697743095 29.1641324675646
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.81233729764929 -5.10094685126867 4.87554366537580
**************************************************
Configuration num. 5
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8336979456210 1.022297868284548E-002 8.354222631763813E-003
1.294954647879146E-018 5.41513450597977 9.093270116754643E-003
1.737643815417861E-018 -4.069911491866480E-016 5.40973002854305
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.99408762895405 2.03033586081116 2.05765620251241
3.39390029380642 3.41202777561602 3.38412941703116
2.02850850138842 4.74910280306596 4.73851035090193
3.35107521652257 0.649228546839032 0.694516663982195
4.73630400688103 2.05150664101922 4.73480057256172
0.627461271123053 3.38575614190394 0.683708466874924
4.73054019839011 4.74884045447470 2.01692403578234
0.683994376703918 0.649290428155682 3.36300727303435
7.41796078044418 2.08596397458766 2.03681811208775
8.81759900887782 3.36511078892977 3.41260617121251
7.42269438152104 4.78002171805664 4.79540079876321
8.81306250703135 0.721048096057288 0.662322184167328
10.1593019969619 2.00778320773681 4.77996287548478
6.07615995877121 3.35255761347187 0.701982984375832
10.1213270702838 4.74919518693737 2.08604824752025
6.09972543293541 0.694088312066999 3.35867163090929
==================================================
Total energy (eV)
--------------------------------------------------
-86.2519015000842
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.362107536973856 0.262237556425781 -0.330769595457651
-0.219761544547042 -0.202636138309208 3.683213648570887E-002
-0.204030098383080 -0.417628923578059 9.535376043979570E-002
0.152901450267429 0.720056593751030 -0.197163151420725
-0.250147788403995 -0.517525033600126 -1.351356876989238E-002
0.394209242787415 0.214327084152411 0.175855825440436
0.173986359799798 -0.101789612064446 0.197405075185812
-0.274055424041951 0.236950802762838 0.484964239909301
0.716603593528380 -0.561321142441869 0.101515911876059
-0.542710610178099 0.339282093387577 0.457341842953725
0.213250406167659 -0.514849300755248 -0.513502104458262
-0.564986045055796 -0.356586995857451 0.925471415867956
0.375335069231678 0.194157083770317 -0.811237131087479
-0.154382132271439 0.761618224751641 -0.322482222910968
2.581146449222931E-002 2.737064450348253E-002 -0.554805444956960
-0.203553576703684 -8.376525607069955E-002 0.268120073633744
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
26.2873222985969 29.3068607465930 30.3196088684009
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.34321874106561 -6.73470837347365 5.65563820830995
**************************************************
Configuration num. 6
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8338043746575 1.303873276585381E-002 9.285264609385170E-003
3.577472548750347E-018 5.41407160725774 1.125069003898317E-002
1.490317697896888E-019 -1.219619390612000E-015 5.40770536847449
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.98382364076039 2.03387036291555 2.06618081263708
3.39675332889949 3.41613849331502 3.38756400401853
2.03393990493381 4.74713433490940 4.74179263525110
3.34912422410259 0.648705397487556 0.699542867800238
4.73418968000872 2.06166305203018 4.73486342745354
0.624035270078756 3.38844073970171 0.688763595977476
4.72559602856519 4.75250795493813 2.01698490939929
0.688355386660658 0.648150064034333 3.36014443614146
7.41052983945527 2.09487478790907 2.03494672244398
8.82408892174369 3.36322205911106 3.42147794144307
7.42159122765789 4.78118682989568 4.80442883246308
8.81164847527109 0.730214765781156 0.660754329344639
10.1633734495205 2.00464112775297 4.78546778106587
6.06866594401644 3.35501526087235 0.714540842075919
10.1178937605853 4.75062587396952 2.08926906279171
6.10520153602435 0.693583318663712 3.35340090497414
==================================================
Total energy (eV)
--------------------------------------------------
-86.1973044070717
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.517237486497948 0.292523242721242 -0.409734895520168
-0.284359332415446 -0.225085946670318 -1.267322799137665E-002
-0.270202204311835 -0.394981682934700 9.398528869167228E-002
0.102016112631976 0.861323740419868 -0.232671784775048
-0.177728408533478 -0.676026291067915 -9.341553991438932E-003
0.410687622272711 0.202538415344239 0.136645258103114
0.214587184531040 -9.098507444665056E-002 0.283582646908739
-0.351172746548393 0.154354451371162 0.577622978515222
0.886193129974184 -0.612693018632470 0.206672059909643
-0.641599576677097 0.345096556366346 0.416859973183953
0.216132959829114 -0.540681451054845 -0.558399193461472
-0.624665442249358 -0.416130212242452 1.02438522334269
0.444048443083562 0.233569629284267 -0.878240223592125
-0.165883047619555 0.827387798539152 -0.466334587953942
1.240361046641434E-002 8.807245633661129E-002 -0.535525989294519
-0.287536489677614 -4.839122116885497E-002 0.362395972701871
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
27.0925523778359 30.2446012934593 31.3200080208222
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.00169116697841 -8.60750594930916 5.85065434148401
**************************************************
Configuration num. 7
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8339722824618 1.598962356102245E-002 9.486056668584457E-003
1.287450776887642E-018 5.41294246351923 1.333425597889117E-002
-1.636856929295781E-018 8.116368270018209E-016 5.40577082815109
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.97142989462093 2.03107127957591 2.07597470278309
3.39832494130953 3.41756572959174 3.38875283634622
2.03905420608004 4.74695595023166 4.74685413864038
3.34337399191170 0.651135152051644 0.703657051552392
4.73172129313194 2.07117033600470 4.73469578140470
0.621429244984953 3.39150197583506 0.696332829965331
4.71878371251285 4.75394092105872 2.01719176981943
0.692148650399848 0.650020355384112 3.35259270379679
7.40874005974764 2.10519286336222 2.03138811232078
8.82390129640058 3.36593185741621 3.42523498338442
7.41897862061492 4.77760426183372 4.80946796068108
8.80708365583078 0.732889278839535 0.664319918077679
10.1664827087278 2.00061479487101 4.78890920647243
6.06444412694746 3.36054736593539 0.717429514017101
10.1186454926291 4.75540352685092 2.08941865437613
6.10879391773876 0.694751923264919 3.35266130164211
==================================================
Total energy (eV)
--------------------------------------------------
-86.1623120261290
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.710685923093708 0.444350282381316 -0.537304632496108
-0.367445311145286 -0.239794257066895 -3.060714986986906E-002
-0.353212851676549 -0.394319614018586 2.828011035187981E-002
0.118945314940776 0.954770975144744 -0.241000208975058
-0.133114922210860 -0.808082584602241 5.718252789647020E-003
0.421866508981068 0.148909164212290 5.404413909655423E-002
0.286886332886385 -4.581763113886386E-002 0.326102764271945
-0.448108036761645 -1.437939182207811E-003 0.788681947211596
0.902810413184388 -0.681290429209070 0.288302295568805
-0.593261005240547 0.324438993265839 0.416062363125507
0.245973757520213 -0.471320090528613 -0.593991194787451
-0.617754750215737 -0.409378066824418 0.989785861590138
0.430172168205808 0.289055735725840 -0.908705582732397
-0.206502454910249 0.821489122031232 -0.479334529345511
-5.364391612153491E-002 8.323973312249948E-002 -0.469168502622008
-0.344129790439123 -1.482806829548694E-002 0.362484383268397
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
27.6955084842280 31.1179811585733 32.1966409837914
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.03252908598498 -9.62254031558002 5.44100519467449
**************************************************
Configuration num. 8
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8339559416277 1.967480891671165E-002 1.001395873710749E-002
7.696974005396154E-018 5.41169533584533 1.481589757667620E-002
-2.473207090727283E-018 1.217334744633740E-015 5.40408145849897
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.95582608001960 2.03513281363333 2.08611415069079
3.39587369272817 3.41976821369330 3.38905122720985
2.04118221756376 4.74453683837379 4.74895265642480
3.34033924427387 0.653217359290676 0.707954660619379
4.72742241407805 2.08565395070966 4.72832583098126
0.616771431131061 3.39879140125094 0.699890612548515
4.71400234317187 4.75459174462502 2.01848279265212
0.698028723703616 0.655455411300913 3.34865742251023
7.40444552100323 2.11723684953923 2.02974349647381
8.82306508251912 3.36888098316977 3.42746674404833
7.42110753668460 4.77622306633365 4.81392255473104
8.79145782052954 0.739206665446820 0.671940627903774
10.1659418493195 1.99408048734026 4.78390347458323
6.06337273376895 3.36330476197234 0.718442525277611
10.1155099557834 4.75920205528155 2.08480638858809
6.11147918069546 0.695179415454882 3.35024981130025
==================================================
Total energy (eV)
--------------------------------------------------
-86.1266587128819
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.928226670309586 0.541629100751611 -0.719013598094324
-0.426814006849538 -0.218095909989168 -8.497189011460132E-002
-0.377256752247394 -0.325529788109658 2.700808315922662E-002
8.384332609119528E-002 1.06352944297182 -0.266589182877221
-6.539002936909893E-002 -0.999803360212152 8.592549831078471E-002
0.384301907040521 1.333086955521562E-002 -6.492905426870033E-002
0.344534856841430 -2.600305891193224E-002 0.327739911863625
-0.611278520609799 -0.242596987911171 0.886102280098165
0.905819285194342 -0.753614056391849 0.392027076211495
-0.538122801091228 0.323356963979389 0.397733817436283
0.192475203955422 -0.434621118727798 -0.635946372388276
-0.454654352031448 -0.364779632130506 0.895637113919980
0.394804447893271 0.353888541629509 -0.769136784580269
-0.296112392205231 0.875843244016611 -0.525632566253376
-7.430826520958242E-002 0.167407109470712 -0.344258692960078
-0.389687687698461 2.580402002233265E-002 0.397645905416425
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
28.2202898255128 31.8932020002067 33.1377218909444
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.90012341531353 -10.7325728241389 5.04756342641799
**************************************************
Configuration num. 9
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8339761795369 2.230489386814526E-002 9.856180423009439E-003
9.585483216358003E-018 5.41083365365937 1.636400005934021E-002
-1.282519656421458E-018 -2.408089079626354E-019 5.40203472386000
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.94341858825369 2.03232589158743 2.10028822318224
3.39155870406942 3.42036622609788 3.38566910548110
2.04335387034112 4.73775575508942 4.74931602278279
3.33665483046783 0.656671487803677 0.707528046792250
4.72782918694916 2.10084576155355 4.71872616876338
0.615264666729579 3.40557202394363 0.703337760236745
4.70647775504425 4.75413873238755 2.02546176000333
0.703049049348903 0.656928856230653 3.34393070399070
7.40178678753019 2.12724263857833 2.02908065627963
8.81974205028120 3.37113826367017 3.43347518842485
7.42241488348783 4.77316317459427 4.81546670434398
8.77165662133489 0.743579842811215 0.677743584867779
10.1615350057470 1.98765913768741 4.77942421527041
6.06536733846000 3.36673853236654 0.716984415027492
10.1117540092500 4.76138893280032 2.07848681188717
6.11277836268771 0.699503722336270 3.35517456582932
==================================================
Total energy (eV)
--------------------------------------------------
-86.0856690077878
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.10851364304673 0.707992060385201 -0.982776548819946
-0.466427361140641 -0.234500290136902 -8.746707313225688E-002
-0.399282683382157 -0.222779421725459 3.302144237347539E-002
9.958855129601352E-002 1.11119317506153 -0.253937064934767
-6.509125496039399E-002 -1.14158329822021 0.211389093474806
0.333334608159959 -0.167306798860353 -0.134570584871587
0.447211509510055 4.840916139294563E-002 0.226936470124488
-0.816077852081280 -0.480902791062919 1.03687269461360
0.866157915060589 -0.808666837963806 0.489983279697297
-0.448940187638867 0.333968712362507 0.307290010013226
0.137621327633282 -0.371944094226908 -0.650361399818285
-0.251518867760640 -0.336807761101528 0.822357030782786
0.412558273458639 0.392494344917084 -0.632693299650505
-0.420907330613091 0.932321732457620 -0.488218613640636
-0.115531416885851 0.230517349686592 -0.225829439610916
-0.420827248049764 7.493003056124840E-003 0.327556370400121
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
28.8204478377175 32.7349508076660 34.1390244521989
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.48080269537135 -11.6439462719575 3.92280983806048
**************************************************
Configuration num. 10
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8339076832431 2.535943480498035E-002 9.670108693642009E-003
1.176758932108066E-017 5.41006358849206 1.776518145627090E-002
-1.480287915663980E-018 4.052563106956706E-016 5.40012352360451
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.93735409720841 2.03022342357094 2.11324303778324
3.39004003545730 3.41879308505061 3.38667261037453
2.04328486035724 4.72954675071930 4.75177910945894
3.33642221854632 0.662918970241994 0.701161455603638
4.72917224785299 2.11510904008173 4.70621717507474
0.613805244430097 3.41034011742983 0.703790156912415
4.70457514682583 4.75434980123960 2.03138559189889
0.713406294575942 0.658191872877383 3.34366543944447
7.40184789464052 2.13543448282154 2.02687342933126
8.81844972125707 3.36903259625205 3.44116413672199
7.42937090990807 4.77399664730001 4.81266520878124
8.75370604088310 0.746397794506638 0.684250497059082
10.1576448225921 1.98163899889681 4.76799536366544
6.06868527194192 3.37204774227621 0.717228272384276
10.1011228407332 4.76703032937726 2.07561300269102
6.11028474044300 0.699838126695609 3.35998729802186
==================================================
Total energy (eV)
--------------------------------------------------
-86.0491259144453
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.24191311288290 0.861602731453706 -1.24121655239600
-0.524219367023892 -0.165156586153250 -0.174313754232069
-0.361823276401259 -0.130360972918371 4.197451229771611E-002
0.120181353767051 1.09878064267808 -0.179471892329983
-1.818145585546174E-003 -1.26798901272049 0.398437953304003
0.225634281089412 -0.309948109189127 -0.111940731138038
0.426002732023088 0.104393824656217 0.126322756917937
-1.05172713926537 -0.720454717095693 1.08003169221853
0.773404031076807 -0.867740582905164 0.614017361031177
-0.407045741101930 0.391117976354780 0.163814031236194
1.711739456399368E-002 -0.386468180869307 -0.610244258717042
-2.784833895580744E-002 -0.249951499621956 0.700145839504282
0.446610944761674 0.384958630055533 -0.385252693026278
-0.497284511717869 0.966288417532847 -0.521727115295480
-1.601815876791267E-002 0.231121211987391 -0.132824576587226
-0.362821133275084 5.993222658759670E-002 0.231759580862811
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
29.2448090789944 33.4831910563945 34.9741519835544
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.06227161172101 -12.5058056869231 3.64055779988126
**************************************************
Configuration num. 11
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8339692965631 2.855534534738065E-002 1.002271730420894E-002
1.037328590077474E-017 5.40958212922717 1.936091588307323E-002
-2.272392687691469E-018 4.051157130179226E-016 5.39827475298218
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.92905978456744 2.02640132523496 2.12286293897816
3.39050214242396 3.42161173074462 3.38709962410290
2.04336996731251 4.71889848219274 4.75205968367307
3.33414812063273 0.674088074519483 0.696100927118531
4.73619558498061 2.12234558061929 4.69821746353191
0.611059565396242 3.41310883693037 0.704424779064728
4.70330728390178 4.75588158279471 2.03341432254351
0.722270193904173 0.661014961465811 3.33860371635701
7.40606953866530 2.14234247216426 2.02369292430182
8.81917347692825 3.36384383500861 3.45062730858607
7.43900856325439 4.76774211374364 4.81546242133640
8.74071766716104 0.750285454643838 0.690978539425096
10.1551174340280 1.97235726723829 4.75807854182930
6.07618928727159 3.37846104439027 0.714534659472918
10.0904400540670 4.77264501244514 2.07979669175891
6.10805683953666 0.699456565603392 3.36623220122640
==================================================
Total energy (eV)
--------------------------------------------------
-85.9964091211721
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.43867872512257 1.10919513221459 -1.46898567702165
-0.532948801727026 -0.227450968670151 -0.239068069800045
-0.339139095832021 3.715910146796748E-002 8.039828504587125E-002
0.136261277160308 0.995983062034952 -0.144073578185196
-3.122858049284184E-002 -1.27048743738729 0.498934685997138
0.111166601152345 -0.408564579850664 -8.387500117474145E-002
0.414780874751740 0.168260864744317 3.985556083891972E-002
-1.25886217405017 -1.01916676723817 1.22102186003991
0.635600646711956 -0.902761238589130 0.751694203322975
-0.378917148609226 0.440739304387205 3.503870042436952E-002
-7.506417969899172E-002 -0.284258848481378 -0.650156831139174
0.143534092679534 -0.250073151535242 0.598964713011511
0.505819933392011 0.408788238247078 -0.178780513749342
-0.607766395388370 0.938064028522992 -0.468217375106698
8.458968572505907E-002 0.211432607120577 -0.122208156830272
-0.246034860803352 5.367936677812568E-002 0.129062443541582
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
29.6075911693800 34.3634265235743 35.6279802137398
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.44988410460651 -13.3273434924987 1.61521850254645
**************************************************
Configuration num. 12
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.588628969789952E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8322762107062 6.977310406885104E-002 1.500002900284374E-002
2.622830190608561E-017 5.41181141303539 3.188304349456213E-002
-8.596283047929528E-018 2.426605281033231E-015 5.38810175508903
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.91816259179572 2.07479127106814 2.10398550987155
3.37575066471195 3.40268324179531 3.34637342882856
2.00506617746649 4.67438943325169 4.78962985062040
3.33790860841726 0.783782258182276 0.685284427220538
4.79322570577342 2.13683790023577 4.63497563521681
0.567162831380374 3.43079670136378 0.705779983455013
4.74537276638754 4.91932962577808 2.05036573987086
0.707260435703557 0.636607315895590 3.41118313682751
7.42872616172663 2.16898684560995 2.04995850631616
8.82634150277530 3.29101418675979 3.48647887101027
7.52599357664487 4.73252813923277 4.81670594753507
8.63938077376168 0.786931159237984 0.792714300404058
10.1034201899460 1.93333214827905 4.81611856014149
6.10289638393133 3.44734732782227 0.670887480969885
10.0019391551940 4.83025521783426 2.15295531077888
6.12718575346149 0.725744755570066 3.37333848229848
==================================================
Total energy (eV)
--------------------------------------------------
-85.7710020135526
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.483417112085328 0.238108128899369 -0.842076041072404
8.111586683386438E-002 0.811140587627264 -0.125045094430722
0.743416221671335 0.444444399823280 -2.086961615425507E-002
-6.364384795303749E-002 0.205894606726121 -0.527294134920119
-0.548110871689487 -0.696674286612185 0.962272595149230
-0.587903369323015 -0.467603514913307 0.430017235297017
-0.365123170524509 -1.28203415599462 -0.366213742521303
-0.829028650431039 -0.460307363732719 0.142900931946447
-0.933718219340170 -5.466693464125344E-003 0.658578405055293
1.102317433883921E-002 1.02384286006997 -0.131487948111986
-0.537942118803323 0.424566774983281 -0.808123478000739
1.02129000462239 -0.966889974386804 -0.409032858492660
0.896580689460054 0.515082825070240 0.243972809100997
-0.898929404054000 0.588827864143157 0.477644139217815
0.861835493557417 -0.220394292819976 -0.139919717956209
0.665553703506554 -0.152495828544340 0.454900766322824
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
29.2619812893936 32.2140654552445 36.9987397582392
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.77073399357521 -5.68954989176876 2.05698344599972
**************************************************
Configuration num. 13
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.605743105038306E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8380115880507 0.139090191711090 2.482706780730295E-002
2.892233184772002E-018 5.42451674200381 3.543599295710707E-002
-5.130370432827984E-017 7.688234422922369E-015 5.38591135293868
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.95930954735847 2.13873534488368 2.05330023196266
3.30575725223613 3.44558240356380 3.34410461496663
2.05625751008071 4.75410515855432 4.90215978542807
3.36909769344360 0.841446678620148 0.696875939554205
4.76928596434871 2.11347145663764 4.71528910521693
0.495010778760468 3.43913804687448 0.689599201290798
4.73233914082076 4.89461133485854 2.08273102711420
0.606466853737766 0.644014768593036 3.45184647889732
7.29408348994701 2.26327614891122 2.09019575627069
8.85541464113913 3.41658476822562 3.49663029415986
7.49343007034147 4.83937970597445 4.75808613716197
8.68331846451479 0.839224390559572 0.817288536010560
10.1141330623088 1.99840225030340 4.84711400852688
6.09841747933198 3.53858419544638 0.681250952833626
10.0255560739574 4.95583810170929 2.16298560521081
6.13749980828261 0.722800083898445 3.40206975873642
==================================================
Total energy (eV)
--------------------------------------------------
-85.8289270820312
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.06502103082660 -0.577095286005297 -7.447661761740355E-002
0.915672071118208 0.547255924902965 0.880667196578488
-0.486813790941267 3.543356758698195E-002 -1.02567793127721
5.484245980045295E-002 -0.253343625615103 0.338334480967629
-0.304439917930968 0.259199479902752 -0.227528680206461
0.535815828418264 -2.444055819535905E-003 0.567769750390790
-0.408746997816967 -0.452735251977112 -0.278501421834230
1.47009508487519 -0.120106995220928 -0.392031136935569
1.23782946619429 -0.689260700819691 0.574152526052185
-0.611144976804701 0.218627076732465 -0.420552243236212
0.439445766994695 1.212236260233673E-002 0.424620200537631
-0.701821230756884 -7.429804837219192E-002 -0.136945478878196
1.411541051525063E-002 1.10928268344029 5.582190470710287E-002
-1.18563989336324 0.472369798723188 -0.277474166922525
0.557292328465126 -0.951557188631022 -6.962257749877977E-003
-0.460966633024615 0.466438533015403 -1.121954823800766E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
25.2562044757747 26.2120287851579 33.3806655129229
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.51703413804467 -5.93414709027128 1.09075667218852
**************************************************
Configuration num. 14
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.605743105038306E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8422310566060 0.159747985910460 3.178067908336716E-002
1.506897719996962E-016 5.43101088059874 3.571154725721439E-002
-1.965676208959408E-017 6.674649987180814E-015 5.38564005547911
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.00052613972971 2.13257844795366 2.01689288116737
3.36219043431275 3.45693405285342 3.37373197863107
2.06459378451705 4.81559537031714 4.94143573947927
3.39988180547227 0.855651272170504 0.687495942299274
4.74363816256053 2.09672327158203 4.73166971824385
0.507903896477703 3.43448809469032 0.681851683875653
4.66456234442171 4.87200694135778 2.08857769576821
0.578176128054947 0.669818985634160 3.45543553118339
7.27440635903640 2.31471036265577 2.11308455483631
8.88937376722095 3.49844911213577 3.48571165141326
7.48809294300751 4.90313164789771 4.73685146652810
8.71240326478314 0.893616836344989 0.803852368368800
10.1133702022475 2.02821716449842 4.84230281625545
6.07693558042918 3.56656440987142 0.697494281650068
10.0445414985715 4.97043475299833 2.13470114010787
6.11361080064011 0.728204660195086 3.42114729457399
==================================================
Total energy (eV)
--------------------------------------------------
-85.5910554815771
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.19399711417650 -0.111764766612090 0.646945167532418
-0.376149992274396 0.205849444973603 0.848559038156630
-0.707329820523125 -0.474136572194030 -1.59596959795754
-0.322563193286601 -0.492297122187156 0.720185495101543
0.501680937721988 0.731495615719690 -0.319821543691573
0.777890042715610 2.938186414660033E-002 0.491657527600112
0.604594935806991 0.155395488327703 -0.210894103837692
1.98645613886145 -0.446312772469156 -0.802908628630457
1.54105938738155 -0.968112745513650 0.657374331726120
-1.07996776317808 -0.251132817704512 -0.188784337690052
0.596906230882065 -0.412440342244229 0.975773815808819
-1.29752187801407 -0.263074888276018 0.272139036447950
1.065135986527542E-002 1.68164415847544 -7.888759212476869E-002
-0.995757482920363 0.507190808176636 -0.697490853754084
0.653638346680147 -0.491865239639067 -4.021832292003454E-003
-0.699849070271047 0.599851381462536 -0.712486545946228
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
26.5158873258659 26.4244483932477 35.0647824376912
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-10.4931628768591 -13.0605776269328 -5.42656214531390
**************************************************
Configuration num. 15
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.595023855025220E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8506388784126 0.211714995978202 4.967492613149550E-002
1.050308951249254E-016 5.43928245891688 2.948859555199912E-002
-2.441387192963769E-017 7.903355435483781E-015 5.39279299532101
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.97883611876886 2.08846133187237 2.00103073217708
3.42228086818655 3.51193055013251 3.37898202981318
2.04619771035907 4.87150021291089 4.89164014185129
3.41541226552229 0.811290024396673 0.717550020375536
4.74678467837197 2.11556667037696 4.73141863668080
0.602886394674393 3.47094887935919 0.696448567482351
4.67999482232706 4.83070636143042 2.11567513334551
0.680818425102702 0.661942337878990 3.39136672107182
7.33657379032100 2.41812725028490 2.18478155953039
8.83690789814474 3.59136582497639 3.48477353167627
7.51933245272338 5.01358082636532 4.81421211048250
8.62141520432063 0.983960060320501 0.850515562550959
10.1232769326135 2.20312630872435 4.84000727742030
6.03055514086003 3.68167414870040 0.687183028554575
10.0920839904881 4.97931833675209 2.12446825047411
6.00635207007271 0.755855103134883 3.42854503192410
==================================================
Total energy (eV)
--------------------------------------------------
-85.7817539712394
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
7.799005878823609E-002 0.596878712013298 0.833467910484876
-1.73728211587632 -1.03350027697204 1.04576804585792
0.154539337908661 -0.623249517558255 -1.18936044853799
-0.200961704153689 -3.268205339830405E-002 0.305568601926872
-7.110508353182114E-002 0.937993662641010 0.541001183408392
1.005951589793951E-002 -0.344157364225570 -8.486407181238535E-002
0.369280229355111 1.24488487298724 -0.670378076591094
-0.221855156903904 0.253116389913824 0.131232262060297
-0.674741381219176 -1.04847416598160 -0.192833268391277
-7.323424440651378E-002 0.202454656494629 0.426456383910884
-0.669434596634696 -0.278658346583985 -0.128407286899744
1.08138691683921 3.093132214840333E-002 6.791174912029388E-002
0.210993064983263 -1.874345318014085E-002 -2.763755622537576E-002
0.468690744351702 -0.932341992792973 -0.454678660147410
5.340700998353404E-002 0.556022084722104 -7.405970885504902E-002
1.22261944374243 0.489657467978741 -0.529917689596685
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
22.9068064957204 21.2437586894176 30.6251416913970
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-10.7426948912544 -2.86272028800639 -9.20479563333932
**************************************************
Configuration num. 16
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.595023855025220E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8525264963470 0.243871998205394 5.668522763195286E-002
1.522077565181860E-016 5.44217271918555 2.679619883694329E-002
-4.509495510996509E-017 1.035955579808871E-014 5.39978915216069
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.94290885967177 2.15252493719961 2.04262771598973
3.40786089735880 3.53798562112873 3.40239239180339
2.05319702154716 4.86098545518013 4.83451526573423
3.41469829012761 0.781391594391895 0.716369500461969
4.74732496912849 2.14944154392704 4.73474405737291
0.660949065151347 3.49032125238835 0.692723479880109
4.67125972308002 4.86112770710546 2.09316027228473
0.719772099786443 0.617039288403677 3.36070986030406
7.38255401917100 2.48170033246725 2.22819557452311
8.80996505378465 3.60380392260619 3.50244976193940
7.51853460569069 5.03656059896412 4.86356687479885
8.56510201098516 1.08981761434879 0.873548201529948
10.1247273899808 2.26379567090791 4.87059760895789
6.01530128242080 3.68346006025809 0.676542595864926
10.0972877379584 5.02232592520371 2.15460518580391
6.04348922077103 0.758047544977728 3.42184500400919
==================================================
Total energy (eV)
--------------------------------------------------
-85.5671789917085
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.952179789091494 -0.349633331308888 0.417663756904329
-1.16840349694069 -0.978120375782210 0.542297156369985
0.414350653284829 -0.327217843637063 -0.414310746249357
-0.736550231684494 0.925134093633698 0.150742178653875
-1.986502001715225E-002 0.188239933307322 0.411435951177066
-0.927757843208670 -7.107308007850943E-002 -0.154444482486918
0.496947679486344 0.778920608485700 -0.167374339493688
-0.916079854462491 1.04445541532154 0.504008852323670
-1.99000608453734 -1.25010545500623 -0.614906232093798
0.912194238662008 1.01384345253808 0.914545810970607
-0.684345714581791 -0.169711690742308 -0.246041833549750
1.94443974671977 -0.746748269641411 -0.171251210844372
0.515417949655046 -0.488497094715182 -0.190251093082746
0.657254568188397 -0.802654403352681 -4.534864676524399E-002
-0.280413694762614 0.412963920479232 -0.616411789965315
0.829485193494993 0.819975248174044 -0.320417547038024
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
21.1794025671020 18.9273921081005 29.6208783369866
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-10.9064268091542 -3.28255177846494 1.53581015417360
**************************************************
Configuration num. 17
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.595954607773155E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8564621200941 0.275788442783140 5.958241225803453E-002
8.358766302685907E-017 5.44793350156411 1.507167753486941E-002
-3.091546415297823E-017 6.919939569624494E-015 5.42060838330457
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.00353459692763 2.21033431094886 2.02849277873267
3.37278294304071 3.54356803824175 3.45293943071528
2.05829903048334 4.80667653960276 4.76906999454315
3.32352487489824 0.826984840349343 0.676636999595899
4.74930574356280 2.23953894333213 4.80690359897564
0.681679467248877 3.50293337323072 0.698758812140425
4.62994056778156 4.98054583078112 2.12819596393940
0.709334426428687 0.714924268379465 3.38484938516372
7.30492220906088 2.49783476182045 2.22787295561842
8.84579507044471 3.58147816105011 3.63848265795375
7.52299408103941 5.00690271489439 4.90808662211080
8.67294449570427 1.12605509855986 0.928324662519778
10.1421340569853 2.33134538096739 4.94099863895700
6.05880180572084 3.65351036816443 0.692625519619153
10.1188686667125 5.05002265554407 2.18233027236921
6.11968504388425 0.793067699378276 3.37843202780821
==================================================
Total energy (eV)
--------------------------------------------------
-85.7164433146716
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.172565341708549 -0.633229739344843 0.741266397971423
0.334312998020682 -0.663161971441847 -0.624699195688416
-0.587269919818355 0.960562894665116 0.361162365814991
0.238986432695850 0.302171177854094 5.894122167807776E-002
0.235491723446520 -1.11018001502339 -0.380479382705062
-0.910600235799083 0.353980646284469 -6.696323862862157E-002
0.550700955029381 -0.290287276204661 -0.740960092229131
-0.585725564589608 0.360073532815563 0.363586542707765
0.377525936558015 -1.04972673845357 0.249380861101420
-0.367214784350124 1.35990745565051 -1.22709114717715
-0.268115766623420 0.894054318816693 -5.725547331220668E-002
0.595474294024089 -1.06222739010829 -0.311898071147563
1.19263441600371 -1.21896790728588 0.187492687538690
-0.644736523016634 0.693609029444516 0.512034808571154
-0.213681642024087 0.296171297230683 4.033443695883318E-003
-0.120962414457793 0.807451460369980 0.931677232938600
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
18.3376378650920 13.4636896358280 19.0640944852347
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-19.4519673281804 -9.15705523396778 4.91418946919883
**************************************************
Configuration num. 18
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.595954607773155E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8859562458816 0.290716636104676 0.116822215262574
1.377777756009437E-015 5.45827427919591 -5.764587564005633E-003
1.324874416995558E-015 -2.903066112071055E-014 5.46521129931503
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.03473911250921 2.16941667748468 2.12428133417838
3.53085042855572 3.56168960395580 3.37107937547118
2.09030991449435 4.69970938292523 4.83837819243240
3.30811978944696 0.856277988684732 0.749046233884831
4.80234864411735 2.15194526325753 4.87401713201630
0.691068783681357 3.53251924591936 0.833448574551629
4.72635146605986 5.04502947354500 2.12341953177493
0.731961230428902 0.690991291137403 3.53111965975722
7.45398947382437 2.23956748641525 2.33983785701260
8.79640762657278 3.58669184242717 3.57068239575628
7.59495824253993 5.01726239321323 5.02646800698927
8.87622414999499 1.02088362189311 1.00891848897849
10.2339842016561 2.35054989113867 5.03677079929581
6.03890314648988 3.67733569292534 0.806907539311672
10.2307032473218 5.04500428348131 2.34585679577457
6.10187310939087 0.840963976153651 3.60020936049030
==================================================
Total energy (eV)
--------------------------------------------------
-85.7323314892908
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.135256133211682 -9.028404398022249E-002 0.674135451988377
-0.603438042640526 -1.08307973206845 0.967744086299569
0.212177213863509 1.16284708899052 0.167955434748482
0.380388555240636 -0.587596888801916 -0.746544804861308
-0.875993388189927 1.20725289424450 0.528707435496889
-0.278825804223411 -0.719508657795228 -0.859476530148832
0.256494445346704 0.442956024979525 -0.118725124650573
5.490389258810326E-002 0.190832194904621 0.354412631706893
-1.21498042888628 0.624229526838286 -1.18802161756061
0.977724252347893 0.721558515737907 1.08421596814870
-0.666082512996822 6.499084968732606E-002 -0.160425447691305
0.321192080640777 -0.750929505377744 -0.717648475294175
4.075994252563963E-002 9.029719577857306E-002 4.394472722837435E-002
1.14109120651463 -0.901144707517417 8.692051091163891E-002
-0.587521846539305 0.552198045401266 -0.113481554299171
0.977461858060555 -0.923949459070066 -4.528553489755734E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
9.58633837897270 7.26443079870075 4.32098409876503
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-19.7901784247544 10.1621930241193 -21.4862978950723
**************************************************
Configuration num. 19
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.595954607773155E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8928787367285 0.253364760684909 0.130157720020386
3.507740530570166E-015 5.47705054736356 1.521679966159421E-002
8.231684477128859E-016 -2.436672573832179E-014 5.49302754015560
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.98412130231057 2.12721978702509 2.23909436359719
3.55080759841770 3.53709679242644 3.43239842234791
2.15286616851666 4.74594538913201 4.92972799436595
3.38255515149292 0.798177499004105 0.750603490695213
4.72685300442979 2.18515207489489 4.92775558033012
0.792729269479014 3.47751199992625 0.849047394999932
4.80990562840762 5.02516057748429 2.16127971434303
0.772889043691700 0.680109130329084 3.66048595637345
7.40334147975635 2.26588687929492 2.36019935326465
8.84190289653941 3.68557924267188 3.75747070828780
7.49669599867415 5.01401518529957 5.07777861862118
8.83072121273400 0.955738104418901 0.881935557072689
10.2818426457932 2.29574200776991 5.02015342926586
6.07496224729049 3.55733046298817 0.755801725039646
10.1712270829284 5.04762707498903 2.36462699697774
6.12905795458311 0.743291910968040 3.65311685966801
==================================================
Total energy (eV)
--------------------------------------------------
-85.8220652282105
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.23677833278173 -0.529019775196372 -1.047903453915783E-003
-0.970944370687164 -0.316794108345872 0.254985745915903
0.295247026976343 0.332396569651421 -1.691077962119448E-002
-0.431574850249464 0.264736396741885 0.682294352485659
0.331824516080217 -0.278984444872427 -0.338315939272501
-1.60873439587200 -2.187323850188979E-002 -0.282814305985233
7.617147486574574E-002 -0.505544716870999 -0.518971506330824
-0.610799441574534 -0.426566892982231 -0.991803535788340
0.490296973554590 0.215476022811663 -0.635553794927407
0.108185722713738 -0.664244368175472 -0.846097681353935
7.470982285052517E-002 -0.296361876478123 0.193728057901727
0.205863450073160 0.224866702344491 0.913873927651646
-0.182069899301372 0.562529945624183 0.988437490981281
0.404971831556180 0.130542909732288 1.24573544757564
0.687369945792499 0.430897411417494 -0.423401572917486
-0.108368655549756 0.876455251003710 -0.224085599561548
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
0.280081409380666 -1.43862479759394 -6.17926550196155
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-15.0540165461837 -12.0807218258138 -6.90271773522243
**************************************************
Configuration num. 20
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.595954607773155E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8925036569758 0.235941560980525 0.119508313127314
4.481299927734770E-015 5.49775559539886 2.897068192669878E-002
3.117788154112645E-016 -1.545299544725960E-014 5.51256663948341
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.08574313120307 2.08938365969395 2.21189254684686
3.56824262532421 3.56975655783844 3.54804458458197
2.17669114561621 4.81788510850500 4.99704343944429
3.34301335009993 0.809311630091057 0.763675432043038
4.68825526371565 2.20598286313354 4.90630489786113
0.704041419075907 3.47891633729208 0.753966475569868
4.89168568722734 4.98034306534286 2.13254077710946
0.715159536056054 0.674359302749371 3.68521902940149
7.37394511121420 2.25255115112302 2.36099091939052
8.90965198123936 3.67234368120908 3.76994689096719
7.45439618863395 5.04026118434078 5.14686497726117
8.77032288200013 0.929886409960043 0.844698825683775
10.2623851056452 2.25602546737097 5.08741306482931
6.08828043469663 3.58489949789916 0.769342370173479
10.2073676153351 5.09608840157970 2.30745762102139
6.14944452106718 0.730424907033856 3.65250176811492
==================================================
Total energy (eV)
--------------------------------------------------
-85.5754059349163
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.650600624333098 0.746469489021059 0.643597684272398
-1.23179940851488 0.373370714828458 -1.34926530767118
-0.675662570527596 -0.215037449676334 -0.553230405156551
1.03226118728142 -3.809252000932298E-002 0.622583487144893
1.15884884816304 -1.01038068104796 0.668149936176780
0.130456418677057 -0.268467377507715 1.06461836643243
-1.06637248692951 0.224227549080851 0.335046443042291
0.441170324671716 -0.160396078177159 -1.38109834723477
1.06470619394377 0.504302109035110 -0.493294577244546
-0.652891145699047 -4.211767520213722E-002 -0.833433478773076
0.790587759795793 -0.940689161890185 -0.960523378291696
0.502490741889063 0.598352000891719 1.59769553436082
-0.469626875349952 0.484704819590554 0.146357819231800
0.185696993626547 -1.02388939224382 0.719746106364816
7.693415189217453E-002 -0.146460995059727 5.520010711617037E-002
-0.635413493413757 0.914327805496363 -0.282305344691806
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-2.44041864455398 -4.39205222598793 -10.3028176114804
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-13.3824776705155 -3.31024405056412 -6.39405699270714
**************************************************
Configuration num. 21
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.595954607773155E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8942425394183 0.219315754906365 8.700300278714172E-002
4.840512317223370E-015 5.52243326585540 4.225673554912174E-002
2.084080824214738E-016 -4.509833491856491E-015 5.53458001617226
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.13430475995292 2.06906155817330 2.27900908463495
3.52377877870544 3.62760598789845 3.55243774016347
2.16933241977962 4.84136735465626 4.98016648561152
3.43546525743057 0.792392760252221 0.790924179772994
4.74886675042279 2.19461944067517 4.96176049974856
0.696037886752334 3.41239317338853 0.882720643088945
4.85601747522215 4.95313285129142 2.16951475764703
0.812324627307277 0.639636668101832 3.58135042120269
7.46637599230447 2.22479787516046 2.33533710473873
8.90802225159887 3.69641535325156 3.68212006625856
7.54019459154380 5.01089270414648 5.11721397772130
8.76879473000914 0.939717589923167 0.979211151002950
10.2630223660633 2.25404513370468 5.09067025860668
6.09525638968794 3.56213531651198 0.820794952266508
10.3154563685159 5.16109175155406 2.30786673340306
6.07125064859466 0.830930450327614 3.67932541181486
==================================================
Total energy (eV)
--------------------------------------------------
-85.9084419657354
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.105863342648444 0.823712996307076 -0.206546681014894
-0.381122909127423 -0.929017188754045 -0.214218144521168
-0.698926796137555 -0.250923265225757 0.849067273127406
-1.606033289775368E-002 -0.193616230007363 5.761522333566490E-002
-0.167148929136565 0.409494616801413 0.311114032954854
0.589572910455424 0.405496466400044 -0.272696818161361
-0.245916282072815 0.655285695250770 0.367025230003024
-0.488747526864562 0.712366128022667 0.664488751627023
-0.460536968856997 1.03487150306559 0.369462517952910
0.283601025844080 -0.199520808251451 -0.135475609476717
-0.429888839664956 -2.315627856713283E-002 -0.241520270481318
1.21096933332219 -0.439194714132020 -0.791365253254955
-0.332477477661664 -5.689330822036759E-002 -0.262612260369179
1.00858702963537 -0.412445425978133 0.133898723809783
-0.737824577093638 -0.915942088952826 -0.163858506732587
0.971863385397680 -0.620598320797267 -0.464153095941230
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-7.00226260272399 -17.7152341027625 -18.5014921729181
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-18.4390714495411 4.51596999730338 -11.8405192310047
**************************************************
Configuration num. 22
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.329530243225705E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.9320299631605 -4.477140616962869E-002 0.219041013367278
4.816267117460558E-015 5.41876358677586 4.403991710459867E-002
5.152758852571032E-017 3.937231126168774E-014 5.47069781382824
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.00261883260199 1.99960189868988 2.33735662928400
3.47861593926529 3.35086302047488 3.65065904889450
2.11412789879572 4.64707515099874 5.03892182646284
3.38658691204118 0.656106571461835 0.884842479688225
4.84139269907503 1.78914916345029 4.91967405622299
0.705181169741691 3.22569973879480 0.898079511277157
4.94394874662097 4.79132780842104 2.19623203665310
0.625252350733318 0.530045914495941 3.59905696801832
7.59470690803763 1.64011771835451 2.43658998058474
8.91650862188767 3.19219861764829 3.81318822344122
7.50583326196032 4.50914682435045 5.18443672366386
8.94889738764566 0.376740398662098 1.01461513862361
10.1900636255648 1.78516151810002 5.20759668955719
6.20042817818727 2.99899898882041 1.05927728293152
10.2489568920293 4.57825845261314 2.49627331994451
6.29600989398541 0.399540051557403 3.77520829934729
==================================================
Total energy (eV)
--------------------------------------------------
-85.5263723016176
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.712823495423858 -0.497736158377388 5.548076263377786E-002
0.727713181003646 6.315592483431313E-003 -0.554453966487967
-0.691871075625993 -0.244533256750734 7.104147137973452E-002
0.124023109876092 -6.517724007003377E-002 0.307997626407515
-0.328884761029460 1.18210015912855 0.574724901401792
-0.521006243059735 0.443101364395373 -0.435946607193034
-0.700499377820100 -1.79786834023605 0.489320184163909
0.842038626291409 0.202138836420086 0.409499178864490
0.770326704841614 1.67861442224338 -0.271522192011509
-0.568127313248962 -0.466703119812921 -0.223330213104875
0.649937729152844 -1.43707303238518 0.744919958614328
-0.897435387047466 4.867422165619353E-002 0.174804979487422
0.947254017540826 0.942536792598925 -0.136874358974132
-0.402451660780310 0.878252518859558 -0.425983644950763
0.603360512041762 -0.937430049885152 -0.400427362960622
-1.26727622381606 6.636159243078191E-002 -0.379526802692116
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
5.07719734704236 11.2318047106619 8.08206453572235
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.433950616509897 -13.8986927333980 -10.1940881035737
**************************************************
Configuration num. 23
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.329530243225705E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.9086783742349 -6.393801455871950E-002 0.348942952678539
4.711677228464285E-015 5.45807448425175 -5.235407646799514E-002
-1.493114761152688E-016 4.209787378662054E-014 5.49942671418750
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.18121452380312 1.94720394052822 2.36840569834383
3.52984596132261 3.22043329120148 3.68839208563543
2.06850937457905 4.74116708563925 4.95621739862235
3.44008031743669 0.632438418074472 0.925006113621436
5.03899724210817 1.74073218654728 4.91587226460346
0.707680844432343 3.25540555950653 0.780499776716388
4.78210128209618 4.57918024941693 2.17869015486060
0.721740269223731 0.456332269653044 3.46696321232311
7.62548748241689 1.93204745717081 2.20529553496375
8.80911667430009 2.94787414602487 3.91200271310487
7.52481386481031 4.64733529850273 5.03616573865048
8.90377639601723 0.337535008677272 1.13667653975765
10.4452826619895 1.73175749599698 5.14722919174340
6.13182006161152 3.32676806733061 0.849192223631714
10.2515362199253 4.46097429538461 2.46541261031970
6.40601757872980 0.451367390984506 3.50627987570253
==================================================
Total energy (eV)
--------------------------------------------------
-85.1519878014949
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.12954093585810 0.121606231822699 -1.37691970338049
0.436516318998968 0.698914048240326 0.710139904207603
0.388900598573849 -0.901346796347688 0.172082296355822
0.803441016614936 -0.426081784919465 -0.670547581486300
-1.06312881964015 0.701630774214708 0.688717268964374
1.11283285088009 -0.426816879058959 -0.144099332256041
-0.315972683388624 0.581704638025048 0.781215613539663
0.950926187257280 -0.427553168521154 -0.429555085706186
-0.529725463297656 0.243500722689717 -9.784585014165353E-002
1.09493046650200 1.48017240226036 -0.260632814895531
0.788748141680337 -0.761134759630061 0.175776378256420
1.00389421284536 0.732912758553595 -1.31611023422433
-1.77499523509135 0.212563814154886 1.59911031617724
0.507610072650969 -1.18347420909304 -0.406376075780807
-1.00072477031376 -0.488064404469854 0.771970299943961
-1.27347120041036 -0.158423363721767 -0.196964001961920
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-3.63233310511762 -2.18710386086584 -4.52177549010202
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.01017171349828 22.7079691490812 -19.6001930946485
**************************************************
Configuration num. 24
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.329530243225705E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.9742155721614 0.119589747937248 0.176933177682550
2.825543560348008E-014 5.58698695378960 -0.178929037577145
3.700291271152416E-014 -1.128081339571504E-012 5.35290887912076
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.19695807876668 1.63701778494607 1.94794805571042
3.56969572008359 3.11281612467170 3.33490009045444
2.05062250975753 4.43035638119182 4.63027838562050
3.57754335430535 0.245874934308167 0.606759043281527
5.00402647922014 1.70541716490579 4.59334649060867
0.834554958496636 3.06412618088234 0.618112235427757
4.87434972387196 4.56710885609779 1.98118527294757
0.819086918777234 0.192970538412398 3.33551525855115
7.62006005886962 1.86558332947019 2.13504631920100
9.16955310939088 3.14021735183989 3.47966893700086
7.73219359560270 4.60155457866851 4.58506422481824
8.98533585523029 0.458588742373730 0.743877597730980
10.4496955857413 1.74799758495646 4.87389157122105
6.40836226962525 3.34238472210592 0.820617235575262
10.3668362145725 4.55430723280012 2.03630167580417
6.32192769243579 0.354872245079738 3.25861455541813
==================================================
Total energy (eV)
--------------------------------------------------
-85.4189767364512
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.356204492004370 0.194970540429557 0.430824340172899
-0.445506122728943 -0.369985139815527 -0.217788291664630
1.27158429716271 0.269562710777094 -0.741473850110081
5.152052443334883E-002 0.509325193605230 0.102507282538482
-9.887898484027166E-003 0.694361289646787 1.49845833567372
-0.506297388089354 -0.662959713607565 0.508025552387251
-0.810380988426676 -7.921923505289630E-002 -0.450547847813225
-0.103141468699879 0.658275424781770 -4.681189809345196E-002
1.25217183933835 1.220349026045483E-002 -0.442722262811440
-0.600289028485569 -0.265367476738905 -0.373144678207026
-0.693917065111410 0.144371092328134 0.239252557812733
0.118754263041486 -0.355483947891464 1.03010011706084
0.527869345731568 0.130930194167121 -0.536709318067959
-0.494976087517156 -1.11010854763343 -1.85829606398459
-0.273185167085227 0.447833118068926 -0.418690491614862
0.358732954136391 -0.217418118434600 1.27756159883828
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-1.42099879815372 -17.2395992950879 15.6149795807393
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.71212185033401 16.3377199330414 -16.9395920067686
**************************************************
Configuration num. 25
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.329530243225705E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.9502272261107 -6.947834059541073E-002 -4.139249577942939E-002
2.903065256432662E-014 5.44529043961643 -1.216254355040257E-002
3.816983624669595E-014 -1.230480639781713E-012 5.49381845899749
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.12933507230707 1.61610270343865 1.84959458667303
3.48053768417276 2.85336371460969 3.38657675067017
2.24248398384406 4.38255881969748 4.81868400245293
3.68465467455764 0.300461812559374 0.699993905710270
4.95020138158955 1.66692705920672 4.68109654275662
0.796079077245871 2.89446523029082 0.540035284452012
4.99105997384311 4.16610682388073 2.14990979425142
0.891557521560894 0.333014432236710 3.37549491977662
7.66522361161939 1.36570744010498 1.77909055413019
9.09670911102729 2.87284117004425 3.33861860346846
7.78063661536048 4.16549504960487 4.66907526588281
9.30456410599389 5.704367015588514E-002 0.724938295854965
10.4140797083745 1.41732078281329 4.78884173857517
6.37481901010896 2.94660063225847 0.645808450703601
10.4774203764911 4.09743715774504 2.03181429925065
6.39088530603514 0.126070364365278 3.55187209280605
==================================================
Total energy (eV)
--------------------------------------------------
-85.1064177158821
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.841555771212585 -0.353384183381393 1.11378115458710
-0.469035881288935 0.754888063881570 -0.382075946649522
9.923513274682370E-002 -9.185222157866529E-002 -0.468871983392535
0.279358573194889 -0.988327111330014 -4.569795761647173E-002
0.553595816738219 -0.832731452825100 0.963722558516786
0.241722306853664 1.27665570181957 4.502536867952343E-002
-3.880748958214815E-002 1.10438331615329 -0.395204488070492
-0.108532500334109 -1.29994953375002 -6.693847691206430E-002
0.424810174903653 0.327707678950219 1.95187027326913
-0.834009690926168 -2.04687376678363 -0.306926152036796
0.521314053742699 0.742305403905763 1.72006674825847
-2.04922963966532 -0.474238248386582 -0.984154585908035
-4.492577779994966E-002 0.714160643026222 -1.35384963151258
-0.358878493518161 -0.212997436730139 -0.552331957143106
1.41535114913168 0.667838657523848 0.430999501055993
-0.474054717267526 0.713146804186889 -1.66918014513805
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.290542959057889 4.81919418285699 -5.74496955294263
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.93863485965467 -12.6664717490137 -4.77929536404749
**************************************************
Configuration num. 26
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.329530243225705E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
11.0560009109071 2.091831872353346E-002 -0.213633338711923
4.535038771025890E-014 5.50955043729917 8.618371828913091E-002
2.720968344962995E-014 -1.384857448881829E-012 5.30885444887305
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.29638825175142 1.66253523345175 1.85869630211831
3.67772326786066 2.97881578629121 3.21031087046692
2.20644867033375 4.39296470603379 4.21287779419440
3.59130121578159 0.204425276578618 0.440211493549730
5.06136051962023 1.60692487397413 4.52281409122561
0.969613217841588 3.10064155890854 0.486155086388347
4.90305617752547 4.36638032294558 1.82863310389885
0.815707745038215 0.332883278069607 3.17796853740098
7.73260876709693 1.67022575948749 1.60079583175703
9.26752579611794 3.13690793347780 2.94107022698368
7.76709164347686 4.33031737354218 4.26045426794887
9.05340145649070 0.301019697814287 0.207877278992692
10.6240424587437 1.78199795278904 4.38063614905950
6.46389914229335 3.09503860617075 0.388401900953651
10.7098509553704 4.53198001356767 1.55708769666484
6.27359546065925 0.374523957009766 2.96017588365116
==================================================
Total energy (eV)
--------------------------------------------------
-85.3284314522787
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.145999378066406 -0.217114802250560 -0.453943080588223
0.215054258484421 -0.559140415719075 -0.517772638899935
0.799491568699470 -2.106767119647057E-002 2.42624497064376
-0.814993067744499 0.200875564336254 -0.702645430269932
-0.255520806846160 0.243810190828049 9.047486690145848E-002
0.768596148746791 4.725966922002143E-002 0.213963583826619
1.27757176017264 -8.481733146795394E-002 -0.392930945855561
-0.212482130824332 1.17589429403181 -0.916913878825701
1.04831493204887 -4.189020471315406E-002 1.07396532589911
0.144294969021771 -0.831855692134294 -0.672453151367616
-0.113405777936778 1.43253042205338 -0.367359029115115
0.935928302649951 -3.842837061858704E-002 0.145352354242570
-1.40512911048019 -0.734321562289932 -0.557691679110996
-1.19470078159170 0.226728737226497 0.291844337001618
-1.75616116141570 6.093189002145076E-002 0.221235535708807
0.709165311072821 -0.859801731979736 0.118451217417660
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-5.47609854369890 3.30524418439141 29.8317048912675
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-12.2258395984565 -11.0048680604997 12.1102121639901
**************************************************
Configuration num. 27
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.201554492168349E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8145801383372 -0.265210741177876 6.428684629983147E-002
-5.523520992216412E-014 5.51990948192572 4.739480417271117E-002
1.058367737286640E-013 2.945352683626700E-013 5.44783883377763
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.56902661940905 1.85583649602378 1.28358706161254
4.66090916396905 3.10094116380379 2.96285735712769
3.39946696414207 4.56463279373235 4.36752850280886
4.94323562411572 0.424219877369742 9.680986511725859E-002
6.29116513957201 1.85943937669127 4.19942193227076
1.87778160053147 3.29965062602970 0.134962837112605
6.07162580609160 4.55267756665453 1.64566240019802
2.19247685657109 0.620570093800211 2.86781762391059
8.78005085643854 1.97576730292025 1.64270439511412
10.2834796649927 3.33173819832142 2.98246329220518
8.99734420837392 4.69650203027099 4.49315146377057
10.3828132796084 0.595868326744844 0.241612678239466
0.806084232610695 1.98342131380880 4.16209907052093
7.47597464623239 3.30765646787535 0.266883289908667
0.804844596430712 4.84395652003453 1.53647843717451
7.61844399431204 0.430213503931534 2.96551347708079
==================================================
Total energy (eV)
--------------------------------------------------
-85.2367097117246
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.39743839311510 0.457240889863787 1.02764120029688
0.734896447592520 0.562947649165311 -0.418033334081837
0.188856940196496 0.754142505846916 -0.746272326562778
-0.155660290922051 -0.150744690248176 -0.290047759828492
-0.627175375756697 0.175196594014674 0.515815236592927
2.03970806420861 0.406195753590045 1.23342579374001
0.384710767178619 0.428792075270154 0.856970379509611
0.968412846244545 -0.609149425909099 -0.359439883779486
1.45338778244011 -0.507882030822335 -0.175795457472066
-0.933825670935510 -0.891356085462653 0.476353424912058
-0.253627107329373 -0.345398019046689 -0.455145478070350
-1.70112937950102 -0.543571759088830 1.28549458876147
-0.476819978129510 0.586664231945848 -1.76166486095565
8.152136315055174E-002 -0.157330634971940 -0.586892812963201
-4.746641845627125E-002 0.331801276326212 -1.979516852440963E-002
-0.261850608040336 -0.497625672030052 -0.581859730241521
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
8.38914639313340 -7.13613200801679 9.31644594844696
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
18.0001665859323 -2.33819115473168 -10.1013424121846
**************************************************
Configuration num. 28
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.201554492168349E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
11.0465634364986 0.197637905640929 -0.265058946665049
-5.605860245549259E-014 5.50977753267528 -0.119280810780716
8.775935133721205E-014 3.418227675788509E-013 5.52385267779716
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.66654638716006 1.90948817810769 1.62375931388417
4.34044289279619 3.31375116171638 2.54536617671160
2.65481517266566 4.54969692459304 4.13444028927960
4.01782112287960 0.564200570756903 0.151298868892835
5.45652229291820 1.88976157281298 4.21167395734718
1.38192154358739 3.14949741171398 0.129990467036580
5.50440666055642 4.77048835937136 1.26902844773492
1.35192458598379 0.469632835043958 3.08694131054518
8.12379378240641 1.96633676107912 1.47516751762634
9.71239306519647 3.40147921367628 2.61831892123356
8.36835652614386 4.74532399983613 4.14363810283286
9.55919347755493 0.677240018265015 0.103718517152430
10.9454034453125 2.08267598715821 4.17948178498518
6.89143304728632 3.33792365421422 -8.338140338209107E-002
11.0117136202004 4.84472426451912 1.23883542604641
6.81524489576571 0.486518058958282 2.91053322907401
==================================================
Total energy (eV)
--------------------------------------------------
-85.3811002556256
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.596163570943793 -0.504509951854543 -0.233814966189728
-1.75312398792966 -0.674296341818974 2.19339864409081
1.91231741470110 -0.566492466377154 0.581411305517443
-0.601556172851463 -3.752969048276215E-002 -0.670268124277579
-0.317775865256650 0.469110589005073 -0.256732466561363
-0.306960283780895 1.25991588619273 0.283218832098756
0.826457350880696 1.885156648209741E-002 -0.534517301568599
-1.02590779326047 0.775060095213452 -0.695862978399716
0.150874224239840 0.269356253132529 5.511469628552291E-002
-0.596720905315701 1.767323302471180E-002 0.606017551910914
-0.571423684343019 -0.645586438846187 -0.806982519800789
0.333025785261661 0.472913998442101 -0.258965313241014
-0.157558492847260 -0.888024307633411 -0.559532215189831
0.108797011523656 3.256816869000076E-002 0.402704467821741
0.753669719281957 -0.331993736378528 -8.726709510466710E-003
0.652296328672456 0.332659379617072 -9.649850913336080E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-25.9591991464925 -19.5742685949108 -26.6373490002717
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.84419108854218 6.14781157203025 25.2811149547546
**************************************************
Configuration num. 29
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17380000000000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 4.17380000000000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 5.33260000000000
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
2.08690000000000 2.08690000000000 1.33315000000000
0.000000000000000E+000 0.000000000000000E+000 2.66630000000000
2.08690000000000 2.08690000000000 3.99945000000000
1.28010446000000 1.28010446000000 0.000000000000000E+000
3.36700446000000 0.806795540000003 1.33315000000000
0.806795540000003 3.36700446000000 1.33315000000000
2.89369554000000 2.89369554000000 0.000000000000000E+000
1.28010446000000 1.28010446000000 2.66630000000000
3.36700446000000 0.806795540000003 3.99945000000000
0.806795540000003 3.36700446000000 3.99945000000000
2.89369554000000 2.89369554000000 2.66630000000000
==================================================
Total energy (eV)
--------------------------------------------------
-92.6510020532078
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
5.597563906893007E-006 7.068719002279367E-006 -5.419878094544889E-007
1.223600889442714E-006 -5.334677958946912E-007 -2.006062379085619E-006
-5.680132278538314E-006 -5.637555130927153E-006 7.467864227353180E-007
-3.283546479969372E-007 1.897511756454289E-006 1.721743638268559E-006
-0.173897226557978 -0.173904317251703 7.872177495109546E-005
-0.173897560588040 0.173901454873348 1.227994032996763E-005
0.173870603261678 -0.173876710784831 1.481218185516906E-005
0.173853801335775 0.173860641210525 -8.417914740963454E-005
-0.173860580133551 -0.173864913755176 8.615625798897862E-005
-0.173889425686540 0.173892318847909 -1.330243050408923E-005
0.173884508580312 -0.173894016252830 -1.349143791379554E-005
0.173968689585943 0.173969911298675 -7.825019783135953E-005
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
33.6225787663393 33.6224266503568 49.1747219704634
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.219053940243804E-004 1.927372824651721E-005 -1.785975648008887E-005
**************************************************
Configuration num. 30
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17409399279107 2.214421834686825E-003 -6.075132112699248E-004
0.000000000000000E+000 4.17429832086161 4.635104900409922E-004
0.000000000000000E+000 0.000000000000000E+000 5.32985366300004
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.16867365272895 3.831503952810890E-003 1.954074024191254E-003
2.08557365805463 2.09905235624336 1.33565986575450
5.305424743249815E-003 4.16407177216885 2.66359537269764
2.09062352446713 2.09666847791431 3.99176352781682
1.27159880478505 1.29198946991742 5.29633911138061
3.37476509563671 0.812848591499876 1.33681400788210
0.806752283609929 3.38055604843703 1.32516681693776
2.88268492797839 2.89226614812216 5.32574292491452
1.28046403301151 1.28096250334178 2.67633294130833
3.38076480554151 0.813601675062846 3.99813398345950
0.813810364451807 3.37613923500989 3.99795065430086
2.88543333250155 2.89458660911847 2.66347585459441
==================================================
Total energy (eV)
--------------------------------------------------
-92.6012540945649
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
8.103515117912859E-002 0.227903300157485 -0.383437251751682
-0.252697019526488 -0.507601260615444 -0.382310173644756
-7.712321058518867E-002 0.410380179443072 0.312212834663417
-0.165708569354731 -0.329873898261221 0.145932233915636
-2.526979910138140E-002 -0.239367150349194 0.954916272015258
-0.379829378219942 0.211752124445436 -9.200824043454885E-002
0.294946690720198 -0.457356296426102 0.145824214342596
0.558580271283745 0.493213370781986 0.164894781227090
-9.001334413662199E-002 -5.893830496593302E-002 -0.541689287208366
-0.469908193897993 0.130541363646473 -0.142393820898417
4.272655915880919E-002 -0.314015930239582 -0.106397981191347
0.485051393997351 0.430971288899783 -7.404518594900189E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
41.3319593177962 40.8276250630487 55.6458169310654
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.61235256372108 -1.85638467768614 0.663911920828666
**************************************************
Configuration num. 31
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17428692895497 4.448650198862358E-003 -1.017796399660503E-003
-4.836854037577006E-016 4.17494247591782 9.067568379656397E-004
-1.506726919608003E-019 5.212022739349265E-016 5.32699185461180
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.15884394119835 9.340324775149797E-003 5.32416806790657
2.08443320337787 2.10765166970440 1.33996218906301
1.082956314866173E-002 4.14893016695618 2.65860573792960
2.09142660278636 2.10628303883378 3.98303131157560
1.26918844952246 1.30768842112388 5.26886154133748
3.38776266209725 0.816644880021241 1.34218587106694
0.814376617441743 3.39143787247726 1.31384535484442
2.87355547226224 2.89397008803789 5.32151065922285
1.28186780453287 1.28444517329003 2.68258184593255
3.38707809033037 0.824931434861224 4.00086073338606
0.816752505474324 3.37645096823469 3.99880981716562
2.87362243289395 2.89979716786895 2.66200354365449
==================================================
Total energy (eV)
--------------------------------------------------
-92.5007687535717
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.280023312107450 0.357259641877455 -0.423747784342020
-0.406174537991359 -0.850405949701205 -0.829741701472114
-0.128160713968174 0.851719728907426 0.569041521817754
-0.242333950944936 -0.595467048451301 0.456556956383801
-8.359351005841005E-002 -0.531850252349631 1.62814953725563
-0.634877573793062 0.316050619204912 -0.183473811406354
0.221358231349020 -0.599397622879265 0.339079955226808
0.905981740129782 0.752900512762124 0.254007011765366
-9.481738285214836E-002 -9.912169891028183E-002 -0.893083532598850
-0.519114389787926 -6.175413814978633E-002 -0.454121515276161
-0.157134686343910 -0.196356011105556 -0.316840940636304
0.858540158201160 0.649757890628219 -0.143662193186520
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
50.5621700376099 47.1905680383199 64.0588574679534
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.84767993074921 -3.77639062919967 1.71715823352152
**************************************************
Configuration num. 32
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17433897499805 6.910738683551782E-003 -1.220245293565742E-003
7.257259290467996E-016 4.17576179967795 1.669725741905655E-003
-1.355336259463791E-018 4.721036168159830E-016 5.32395271560700
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.15696102117186 1.526594571886549E-002 5.31790848254712
2.08415992919908 2.11566038741584 1.34582976261891
1.532870933352904E-002 4.13501902884640 2.65504090286750
2.08859762210739 2.11339802025161 3.97706027011273
1.26265511949757 1.32030239023053 5.24587642422198
3.39947177294668 0.814727754004103 1.34334648356012
0.817167835642799 3.40229301304079 1.30293472935756
2.87165892025253 2.89267165360209 5.32268424039212
1.28265057616974 1.29101518201043 2.68975654029830
3.39336399038109 0.840977726583753 4.00093373768007
0.821212269311505 3.38134332138456 3.99855538179560
2.86269609665721 2.91101569685989 2.65957513723467
==================================================
Total energy (eV)
--------------------------------------------------
-92.3689915694140
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.250907212474341 0.508732916679410 -0.526177385969592
-0.481558719064660 -1.10776841811541 -1.23328093291313
-0.250297039328476 1.29054267594829 0.709444705427523
-0.114826246326763 -0.712383232396306 0.735873650230764
-3.707969243951665E-002 -0.702682747436489 2.19615122301043
-0.929768877593073 0.558645107046437 -0.146745379523610
0.357486985227271 -0.836589371790414 0.571477803779366
1.05073815697740 0.944297912840519 0.170554230450557
-0.112300643741987 -0.166814991828152 -1.26482472253479
-0.551879442334428 -0.338151171878872 -0.646759981161740
-0.301424585157211 -0.157417096386822 -0.457298826276401
1.11972048122304 0.707196284798538 -0.103701444809071
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
59.9780823152062 53.4050059522586 73.8401525336589
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.16146814281968 -4.62007664448087 2.47586528347343
**************************************************
Configuration num. 33
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17491043792136 9.546502936108108E-003 -1.244243143692208E-003
1.451700340461311E-015 4.17651500788902 2.338126736438756E-003
-1.956533158794998E-018 4.805489966417078E-016 5.32072912460664
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.15191804618420 1.924784969803195E-002 5.31184834610969
2.08628341347091 2.12126525700041 1.34899388266339
1.724975304318645E-002 4.12415974617306 2.64854020740601
2.08770659641653 2.12243141864171 3.97437175036459
1.25841910016484 1.32800997593538 5.22833968439187
3.40065234839449 0.812634443753169 1.34416623514553
0.818420285880894 3.41119057376811 1.29664416160618
2.87153979993083 2.89567657466491 1.262974590455788E-003
1.28106946987403 1.29811679871200 2.68582825990141
3.39488532853315 0.861699620628653 4.00469007632900
0.829010083107646 3.39071034358713 3.99648237501729
2.86105077951607 2.92501383774900 2.65593407310937
==================================================
Total energy (eV)
--------------------------------------------------
-92.2651197737277
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.296896042132829 0.694067470409408 -0.578164653986330
-0.578062517601307 -1.26125802516270 -1.47613635421944
-0.314558656182513 1.70165384826416 0.900866104907711
-9.030844978640487E-002 -0.867523206285975 0.735339223665240
-1.555382144734964E-002 -0.729568232843825 2.57477165546024
-1.02595959099345 0.733582725557340 -0.156668739673791
0.471931701477716 -1.00410421690975 0.610236703453813
1.12295189981572 1.05209357648668 0.141449673236137
-4.607715614113569E-002 -0.109938658480965 -1.29503871612239
-0.461041583318201 -0.682584476351124 -0.889662474787256
-0.490821395238166 -0.126875616669476 -0.546255311155491
1.13001112389534 0.589760713454151 -1.550293629976790E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
62.6761342420421 54.0376216130538 81.6907996855910
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.77268277855925 -5.10198317632240 1.93063516833721
**************************************************
Configuration num. 34
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17538077628053 1.257715448839604E-002 -1.253575319458327E-003
1.451952313557299E-015 4.17724248542427 2.472016465786725E-003
-3.760559892273244E-018 5.205863907117643E-016 5.31751486563013
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.14512211298083 2.207455368576362E-002 5.30535275958597
2.08966891183867 2.12130172106214 1.34529222786030
1.572628706662553E-002 4.11457326804261 2.64441808775687
2.08799354731326 2.12867136704393 3.96857030844570
1.25245247718723 1.33104069749877 5.21771430993749
3.40079081167605 0.812102335964763 1.34750409242744
0.822840493910034 3.41602354981316 1.28666713685640
2.87096708121859 2.89892040137967 5.000611044346709E-003
1.28392677766268 1.30555005116111 2.67589959193661
3.39476786198794 0.884249247701744 3.99408830697264
0.838710103992680 3.40002722386231 3.99274695656488
2.86032754331779 2.94160564140119 2.65186575271695
==================================================
Total energy (eV)
--------------------------------------------------
-92.2055177761613
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.387121272728758 0.861133362151904 -0.583961608711763
-0.680972634395958 -1.26778427785600 -1.43166008908678
-0.213349133505769 1.95890994477062 0.814560829838784
-0.146825318255402 -0.963578454560395 0.723476933200769
0.114857781647606 -0.648833956660185 2.62418497635912
-1.05801710183893 0.845805076597733 -0.335852228979449
0.410829176931225 -1.02624649542664 0.740222630366417
1.19635288802355 1.10863425160372 -5.183916502759057E-002
-8.237485180895202E-002 -0.111036602123161 -1.19749732323004
-0.275224339582864 -1.08363148086110 -0.721127363952607
-0.735944037918564 -8.028139466827366E-002 -0.581638822535263
1.08094137623515 0.393298172201810 7.524041458292103E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
61.7041386807453 50.8639112279688 86.1223047033803
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.54346686881949 -5.57619897691411 0.542956303526858
**************************************************
Configuration num. 35
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17577122257315 1.553895662051090E-002 -1.186872465735252E-003
9.680266261382650E-016 4.17799825384699 2.539257231922168E-003
-3.156964691138239E-018 4.841891455298670E-016 5.31449954832613
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.14030830040536 2.613424688557666E-002 5.30130265171543
2.08727994992904 2.12572265863282 1.33990031368684
8.631117631930895E-003 4.11011243044981 2.64397171380752
2.09109028039201 2.13464323365643 3.96406458270416
1.24382779176324 1.33105237541545 5.21188730855227
3.39696240191947 0.810256798511847 1.35147968800570
0.826768250656990 3.41709148136865 1.28063957627142
2.87381998177449 2.90421530563687 7.029627446440134E-003
1.27839828630089 1.31308825211261 2.67163597080403
3.39834528078199 0.898656761349203 3.98128081326127
0.839578912847600 3.40460737360557 3.98933144043790
2.85848454883559 2.96156554681549 2.65179700053800
==================================================
Total energy (eV)
--------------------------------------------------
-92.1798358475953
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.502346920736739 0.935125671729114 -0.581077260318043
-0.738007599075948 -1.31014219367205 -1.20780448724528
2.004905816480631E-002 2.08549363070504 0.681826010702969
-0.330463092793704 -1.06864711530525 0.694410604816834
0.386495952017498 -0.456728614502125 2.56679580762143
-1.07615766476445 0.981892012957519 -0.530304621559895
0.260508130916165 -0.918775327461177 0.833804743989307
1.10703090973159 1.01970500486790 -0.173526946920529
8.094137352941479E-002 -3.650204323841839E-002 -1.19436796725606
-0.332190505170275 -1.21087304468017 -0.464717001862804
-0.790707724564324 -6.912171372093535E-002 -0.542107229995142
0.908472105254840 3.321453249301031E-002 -7.722425516167883E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
58.3512641493168 45.8166223613978 87.9668719826167
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-7.18069963166580 -6.49755875325955 0.446420759451717
**************************************************
Configuration num. 36
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17662976534207 1.834361974870035E-002 -1.365533798491734E-003
2.663090542393323E-015 4.17838528203161 2.782775655999072E-003
-5.559891857163172E-018 5.927774768442276E-016 5.31149137690711
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.13659044235409 2.839931807140936E-002 5.29490368471913
2.08546164873985 2.12932668143278 1.33325372873598
1.916477370359717E-003 4.10947978502786 2.64042239578436
2.09606142928234 2.13888397578105 3.96170742369320
1.23454338402111 1.31927895256412 5.21228299480138
3.39080484675999 0.811023485344387 1.35740873309671
0.832438676972054 3.41136311065112 1.27530221464372
2.88178192511705 2.91362726085182 3.895828319498318E-003
1.27562886934612 1.31318157170329 2.66818401134394
3.40166233896228 0.909098353970292 3.96584848861056
0.833038678991223 3.41224134670437 3.99151638119422
2.85331673750481 2.97925106088726 2.65090377808467
==================================================
Total energy (eV)
--------------------------------------------------
-92.1819795219917
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.588675169860529 1.04187756169923 -0.459400539919647
-0.791509274981837 -1.37644689545716 -0.933224969953368
0.264218234788194 2.10003623364961 0.665879354350781
-0.625110760480572 -1.19100241487869 0.600059912459396
0.843907373061398 4.401291766247310E-002 2.34771735940324
-0.970236357918828 1.00438762380629 -0.856523208222495
-3.936880698305290E-002 -0.692201735400326 0.902154955122420
0.782150714905693 0.711274550999616 -0.148962396588038
0.218323035059942 0.130179334286499 -1.15607122816569
-0.444623643972881 -1.18947537073290 -0.150653628111949
-0.613157182093694 -0.335854462181767 -0.667664103915704
0.786565749741843 -0.263300470895174 -0.138850423985747
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
50.9605480650194 37.1787577767363 88.7606200818709
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.76746028322656 -6.56309851744071 1.67419141510791
**************************************************
Configuration num. 37
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17747839827734 2.100377141923851E-002 -1.893868313966504E-003
4.116554474888609E-015 4.17872060716176 3.699509444453960E-003
-6.157660317465333E-018 6.387280167866687E-016 5.30844504321677
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.13229561925399 2.618304978952530E-002 5.28278013091022
2.08500066075428 2.13711962348972 1.32389019532567
4.17169222102905 4.13406787401139 2.63660375234303
2.10277737050188 2.14170515545131 3.95814593088139
1.22902161140377 1.30660820533586 5.22581680351318
3.37708413403422 0.814218735413917 1.35741023976815
0.831637862047381 3.40372338666999 1.27198108877117
2.88624336416701 2.92544370733262 5.855222380843332E-003
1.27565978219527 1.31644516508581 2.66282217084677
3.40238610712670 0.916412276202411 3.95075683563043
0.827099174901253 3.41686299329795 3.99035314113852
2.85118302090417 3.00096560919632 2.64419848163312
==================================================
Total energy (eV)
--------------------------------------------------
-92.2012513219570
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.689145242231186 1.24472378191839 -2.073293372002053E-002
-0.902090864055568 -1.54094611577704 -0.543502290961892
0.506222653846252 2.13316203766371 0.376639307558081
-0.931800956782061 -1.26413330326857 0.520291824720469
1.20839490900572 0.531839827804772 1.77261578898692
-0.679403280464183 0.951750192367560 -1.06367030626598
-0.286731714727563 -0.424190740107557 0.921552837908993
0.515353614699427 0.416887163591015 -0.405202106835681
0.269916849978333 0.224470670422963 -1.00217375836066
-0.476923641736747 -1.09791863975883 0.140185254564105
-0.468588915454176 -0.524815302887973 -0.714966935180107
0.558248847070460 -0.668539787330872 2.145813704301429E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
43.4005385431706 28.1984588257160 89.7947781870790
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.2596557785366 -6.77822788868286 2.40775372740185
**************************************************
Configuration num. 38
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17851275275342 2.346235144175765E-002 -2.191370332138382E-003
2.663336923602855E-015 4.17923588897456 4.736696545411415E-003
-3.751320063037072E-018 9.112199360169005E-016 5.30558416579773
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.12901954525448 2.552219707835745E-002 5.27180990334158
2.07992139781638 2.14035653369267 1.31621285495177
4.16714059159768 4.14540200072878 2.64048986664963
2.10426323901543 2.14341511638440 3.95133636401920
1.22160375534878 1.30020727860526 5.24160958421672
3.36848453268344 0.816033723341635 1.35873856787156
0.832813277281478 3.40201069270741 1.27395855010355
2.89484562418880 2.93930240222108 5.010734413453314E-003
1.27476692478411 1.32188603291058 2.65725348341684
3.40356786723488 0.919765045725810 3.93950960126942
0.828305140129380 3.41922600224991 3.98678599219556
2.85490214447167 3.01138469045422 2.63471092983494
==================================================
Total energy (eV)
--------------------------------------------------
-92.2227452349707
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.814692124705268 1.29457476784007 0.494094575548621
-0.798193569309401 -1.46794594988925 -0.332118864800365
0.663921663390153 1.96659926399151 -8.669161465412141E-002
-0.974863116858152 -1.16544492472360 0.551764860681598
1.51611644256166 0.874389121265059 1.19082701132170
-0.548478309070638 0.977945315995368 -1.23859224300492
-0.439874427450754 -0.246716661260557 0.845133409582072
0.118258441257146 -2.843108892015982E-002 -0.583326187598118
0.260760833257538 0.200438840512825 -0.795334200458567
-0.541425684340506 -0.976524166472518 0.372600003019650
-0.444764028966005 -0.530600649657947 -0.664993247917863
0.374334247106555 -0.915696907444639 0.248241869332169
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
35.1413294217360 23.0895766237879 90.7938916019278
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-13.4179428955173 -6.81653471455544 3.20221168208896
**************************************************
Configuration num. 39
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17927408690982 2.604047792258442E-002 -2.400784243946004E-003
2.663662165242533E-015 4.17974913916609 5.560532066796827E-003
-4.950666964150959E-018 9.456015125217358E-016 5.30294756232215
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.13043085005244 4.20444414031955 5.27127255741182
2.07755260778111 2.14460549937007 1.31079422161218
4.15768137875975 4.16152486032724 2.64576932611920
2.10753986663137 2.14332179079855 3.94984147017179
1.21369086419522 1.29899703419306 5.26186748232267
3.35678901084403 0.814594287048497 1.36504955820844
0.836571256611459 3.39666449995263 1.27733744029333
2.90374699522741 2.94997136440204 5.30428614688424
1.27489502989399 1.33251279152271 2.65263885681364
3.39695678257757 0.924459077468892 3.92903907632253
0.820353209821381 3.42680658909406 3.98487570594784
2.85865797007886 3.01560361488677 2.63187883259087
==================================================
Total energy (eV)
--------------------------------------------------
-92.2229105916194
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.833398120006241 1.37664896757788 0.885314223120308
-0.724579389750284 -1.37466187092346 -5.326949083103832E-002
0.887033022948926 1.67089330209265 -0.450634005596874
-1.11019548575046 -0.981471307382973 0.427882080801629
1.70015805522673 1.06747715018336 0.606612000933028
-0.393654104501930 1.01325250361492 -1.52906587038051
-0.695028462815201 9.203446135950026E-002 0.792698693988927
-0.235120727813753 -0.375542939966926 -0.575681782178964
0.122547669782382 5.421365441475609E-002 -0.547222232237436
-0.463990873234035 -0.925155050618763 0.726278007330937
-0.193633121975810 -0.649272882254457 -0.626850879155072
0.275333522644496 -0.984205137270399 0.342689416751700
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
29.7241422379052 23.9862227513540 94.2830609225425
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-15.9601752905108 -6.68478115300878 4.09041161973100
**************************************************
Configuration num. 40
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.930419354060237E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.18385933413630 4.810759970218179E-002 -4.220514880666494E-003
2.180169498377009E-015 4.18375019170317 7.598401020049210E-003
-1.092213411588797E-017 1.334616254383358E-015 5.28200355113986
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.117506171200037E-002 4.18123327146197 2.238376853200108E-002
2.06682717946289 2.14224630402374 1.31387770776681
4.16348609029235 0.108866994245543 2.68087971720766
2.10991003891803 2.18109520364409 3.97625780220195
1.32758809789146 1.28675831847994 5.25019116704518
3.34948019537173 0.856132891399527 1.23205004354494
0.754265094485244 3.35939846910247 1.40006069026224
2.89792109703800 2.92776800258037 5.24493773322120
1.31619721856764 1.35448521751770 2.69667701555794
3.34293811433386 0.866144443114404 3.93371950236316
0.848358930832484 3.44367058563818 3.98947431860798
2.90505464481558 2.96353610684724 2.64343160864715
==================================================
Total energy (eV)
--------------------------------------------------
-92.1255206021842
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-8.193443214195295E-002 0.382402798063360 -0.482435648557575
0.374512856038841 -0.266721150209350 0.437217675343709
0.284279774196973 -0.343556114734738 -1.27226078712358
-0.373162133114492 -0.853579208388291 -0.988961319485467
-1.18823297396521 0.198893034275868 1.10987705450810
0.333909480164192 0.366922119491912 2.15158254768907
0.752978197784454 0.481531657009989 -1.43546371720459
0.793594247812246 1.16118753743368 1.40719128894889
-1.24134004980763 -1.07165517646377 -1.49139186630437
0.629751896342319 3.456349764133769E-002 0.833662619429156
-0.552273662577358 -0.390608105846060 -2.760422230575756E-004
0.264385996925487 0.294049448487671 -0.269955401787093
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
59.4030665503266 54.1574971549267 137.043453609239
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-38.3614697439618 17.1830248458488 -2.69948258366633
**************************************************
Configuration num. 41
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.897201488358092E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.18500943092575 6.697732866549208E-002 -1.186564239503909E-002
2.908497678764345E-015 4.18313701499519 1.817569917465461E-002
-2.525489249926716E-017 7.678140122849415E-016 5.27292867172454
==================================================
Atomic positions (ang.)
--------------------------------------------------
5.245230232139291E-002 3.866352441873412E-003 3.313587423253615E-002
2.12791734442029 2.16062850538361 1.30029601704178
4.13212427530256 7.266686870909189E-002 2.63331633914825
2.10335497316399 2.12085234352647 3.92992560071890
1.34609600295294 1.28998497736960 5.25459158296696
3.42722116357489 0.959884753240869 1.32280589779956
0.834542604545617 3.34219732047140 1.33151383249777
2.92571890285421 2.95979467121277 5.26666064126439
1.35741369172726 1.21124574271313 2.62429111623316
3.36471081180891 0.830393006290772 3.96691001948752
0.824593033882227 3.37411304465725 3.92473475914863
2.89802595811773 2.98357275759401 2.65544217678510
==================================================
Total energy (eV)
--------------------------------------------------
-92.2605863698082
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.118726302714482 8.989743770184533E-002 -1.36103580260421
-0.499667077497443 -0.837484443744427 0.405566420657503
1.45334127134867 -0.101133854213531 0.189532291167170
-0.228384198106058 -0.228127284017964 0.355292734864121
-0.729976676223066 -0.285028730883947 0.397836638484602
0.650290079892023 -1.47907942368533 -0.267020789648137
-0.968010316503958 0.820666130353347 8.220169785001227E-002
0.135755444017165 0.380391804888316 0.112260540472274
-0.221050870988952 1.30162147325622 -0.174150613471763
0.521078167185293 0.896453691326144 4.894805680866252E-002
-0.156903323124271 -0.267782014448631 0.998750918199658
0.157756848513600 -0.286062669784609 -0.785907728817339
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
44.2580924462667 6.53647805728746 137.954493726170
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-55.8569956514742 -20.2860966069129 5.38717970271402
**************************************************
Configuration num. 42
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.897201488358092E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.18309998784765 8.966238373864788E-002 -2.182743629673017E-002
4.119026784773602E-015 4.17957192203376 2.356894360117429E-002
-3.008754295407644E-017 3.950304879071654E-016 5.28204641493962
==================================================
Atomic positions (ang.)
--------------------------------------------------
6.180656929274390E-002 3.614441668861820E-002 3.669288278770359E-002
2.09299211520079 2.20260014086034 1.30365827859179
2.779825529613440E-002 4.13107155439509 2.71572052861042
2.14134791426355 2.01006747151670 3.88808943226966
1.27877818206302 1.24850615077310 5.26647256789799
3.43483462491493 0.922452000530786 1.34688511858776
0.793475805039255 3.41011991095014 1.35261245015445
2.93207638921866 2.92966522851974 5.25459363791215
1.32478907066691 1.24422232269818 2.57286073568215
3.48390579905357 0.883611337584801 3.93774838589519
0.795240100622685 3.31852141022876 4.00163657853534
2.81429675330692 3.02225434401088 2.67175634433724
==================================================
Total energy (eV)
--------------------------------------------------
-91.9038082023480
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.997009870279971 -0.760640080583819 -0.451723606279277
0.397020775994177 -1.21104780195599 -0.727378170514162
-0.243762722003513 0.264185938678065 -1.30012843910444
-0.676237222664448 1.43292569082186 2.06465045562161
1.79478611645213 1.21346640831938 -0.118114385666328
-0.815701654282166 1.825720912382651E-002 -0.423713619970093
0.926339502568953 -1.89331657321348 7.645635364002647E-002
-0.689486840299746 0.187807369124438 0.370497667183563
0.331535926873228 0.510749147033350 1.10744063971933
-1.74946541476126 0.905264537481802 0.354374449884327
0.551328235359577 -0.301166233770396 -0.170562124496448
1.17078996165729 -0.359481975524796 -0.777679067975744
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
89.0777568095046 42.3585223173396 133.873065437075
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-81.9936543598739 -23.2567756689907 16.8148036102345
**************************************************
Configuration num. 43
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.897201488358092E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17679134663755 0.105817173464699 -2.444514839646822E-002
9.196581418112669E-015 4.17266918926768 1.177865856894393E-002
-5.906045071803316E-017 -1.198736737656584E-017 5.30183049308363
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.637454566716428E-002 6.494016351265381E-003 3.475842717225603E-002
2.15258365122602 2.08455842377492 1.35198674025089
1.861696144958678E-002 4.07675707948017 2.68160050388142
2.09506549172176 2.06240563771323 3.97033995795606
1.37687512760682 1.25374964827822 -4.325357993657530E-003
3.34933142481109 0.904856496642762 1.36805545759448
0.820847531014105 3.33062881556043 1.40001884911333
2.89160644612994 2.94367500919486 5.28175323338746
1.31129022694262 1.25755036779623 2.69797991590499
3.41751118809800 0.970880267513574 4.01869792988611
0.763824464977236 3.27999085049677 3.98724731312911
2.80800521485636 2.98497687461909 2.67233362379806
==================================================
Total energy (eV)
--------------------------------------------------
-91.9942008203825
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.134111128124776 -0.644076799561237 -0.481583111614113
-1.36454150631277 1.00504662709414 -0.631014298200023
-0.808056434792031 1.31263079335484 1.20945862662315
4.241567203787217E-002 1.32153688000757 0.763023588117866
-1.73373295987409 -0.941485785754289 1.23884443391620
2.24029728646763 -1.55594591138224 -0.327278657746936
-0.642835493413540 0.126524055088278 -1.68508639430002
0.238331684064736 0.941722579458994 1.13083644024291
-0.525951408487620 -0.781854383365921 -1.07903409096541
1.10138098328155 -2.00175278749294 -0.966517157365502
-2.162119223340443E-002 0.759652505438665 0.985880508539888
1.60707199322704 0.463487061315769 -0.156377650274329
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
87.1557041018467 30.0953151037933 112.155023755865
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-94.2387067023298 -3.92968107348296 16.4295229906856
**************************************************
Configuration num. 44
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.897201488358092E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17704391461350 0.106347906173835 -1.781158815876284E-002
7.497516019473339E-015 4.16917235603530 -4.796982960867545E-003
-1.341225124305863E-016 1.137861833507247E-016 5.32733362337402
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.322285532557656E-002 4.14123361422661 4.357344721961139E-002
2.11461923990178 2.07163093759263 1.37953320036067
4.12616378085347 4.23273774591376 2.69580948879070
2.07787675254721 2.09159347622951 4.02856781731256
1.30969825831813 1.25984483626551 0.101788802722209
3.39225773924268 0.861007743727609 1.39586235197009
0.813800516144154 3.34056132636678 1.36005505938695
2.83078789046171 3.04800683659293 3.972074934120608E-002
1.27482603208858 1.26176945151480 2.72266707094504
3.40920510092241 0.895687555461831 4.02311065088971
0.755337154661340 3.28595219493993 4.08179065942405
2.88341156017009 2.95259975146521 2.70562929175334
==================================================
Total energy (eV)
--------------------------------------------------
-92.2767492206403
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.395930293478839 -0.299204595859610 0.665295129725070
-0.411378377663979 1.26702419834352 -3.093469479105632E-003
1.45709615017221 -0.857213393696330 4.710785598519322E-002
8.919895206784406E-002 0.675575103610876 0.919177217676567
-7.728256632886810E-002 -0.249899388104030 -1.37366898538741
-0.545635119822612 0.958073385210267 -0.767409054688929
-0.313847658858024 -0.278598390040433 1.07970499648423
0.313547002042763 -1.71299153594395 -4.123367783879189E-002
0.413114748092595 -8.868638250489763E-002 4.764003994318973E-002
-0.622728461436788 0.475965156272546 0.636771029976827
0.384991411741665 0.381096385364283 -1.23860716234954
-0.296021123752003 -0.266019323179459 3.087803745781570E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
52.4657053231936 16.1272405489092 68.4443543764911
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-95.1510270930867 9.47443476737203 16.7215589709888
**************************************************
Configuration num. 45
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.897201488358092E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17515638268902 0.100556057722209 -8.788890585282918E-003
5.319386792090442E-015 4.16692467502509 -1.871817370105126E-002
-1.486453175132410E-016 1.324994956466889E-015 5.35613101779784
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.17383285348531 4.22069791930314 7.571382773215210E-002
2.09855635587027 2.21151641538403 1.40792482614069
4.978026773504266E-002 3.153132896151956E-002 2.74556812775880
2.03241148078738 2.05215001616938 4.07639746849776
1.24647869741355 1.29265066959795 8.738262481756878E-002
3.32751086700903 0.885430506937794 1.39133783173499
0.790678815284643 3.36148331583197 1.41778696905343
2.84174307413975 2.96152539707515 8.825372595552390E-002
1.28420222461497 1.26101562625084 2.72515925141208
3.34822925021666 0.855097320202607 4.13737394326726
0.873927417152308 3.36218858622157 4.03166838106219
2.90103610947044 2.97196092457394 2.77881271454348
==================================================
Total energy (eV)
--------------------------------------------------
-92.1885748117120
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.565219798622965 0.666775083497066 -1.00870523149140
0.254658016441666 -1.68639052171172 0.379818738317054
-1.66599420481479 -0.276707286540512 0.885709521200001
1.24904715962657 0.805902491158023 0.574842346093810
-3.082444798482080E-002 2.118142921822447E-002 -0.103270393756729
0.695094575031990 -0.188150547590771 0.777364560988094
0.128911270646485 -0.186562698012464 -0.294792914494976
1.07085970096650 0.291300732074089 -0.809610272880304
7.731267713104192E-002 0.707231810630682 0.132878747385696
0.401626411830143 0.142653568004985 -1.05998254503707
-1.44939431785331 0.413376948769077 1.17235108031669
-0.163043246433702 -0.706166825826371 -0.648307907097384
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
21.8755444274825 22.9208274804972 27.1513083339088
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-78.6823704204439 5.95115183872916 0.990465947306562
**************************************************
Configuration num. 46
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.816642989417493E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17589895429038 9.583185522070427E-002 -1.101587352817624E-002
4.847475229740557E-015 4.17604370862797 -3.004477674583286E-002
-1.848727280626152E-016 1.841031109547227E-015 5.38721020568976
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.11915442525748 4.19734000718466 8.672603071445092E-002
2.08137393434554 2.17906243946638 1.41926030259863
2.311362566630597E-002 4.417940544726209E-002 2.83561773520856
2.09272548917992 2.05065323251771 4.14856034908790
1.18343082808388 1.26999440246594 6.998958621357824E-002
3.34304837662847 0.910759114923332 1.40916833674231
0.718380883237762 3.31094569927326 1.44905338864182
2.92135082659329 2.92397435301865 6.277118821238301E-002
1.25554119941694 1.29831198367656 2.70077445835414
3.29412631929584 0.815304035882569 4.18084679338992
0.795046028377713 3.37540368778397 4.14508810190440
2.87578153720089 2.94493021537748 2.72704312723171
==================================================
Total energy (eV)
--------------------------------------------------
-92.0438230755290
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.667868051211663 0.855171673037264 0.421212423163757
-0.555699121378961 -1.19814099860664 -0.224169561472487
-0.647003606989741 -0.821567573506235 -1.20546681701216
-1.14910662426158 0.994205743774911 -1.13853431224220
1.49984283704251 0.917182646301508 0.124116663934782
-7.929851843922907E-002 -0.810396012485185 0.691651801265155
0.975334420558924 0.681750243815565 -0.398347033999147
-1.40773328782367 -0.412629555714561 -2.385887059552698E-003
-3.850482015033223E-002 -0.373794171838197 2.06110548745560
0.322475956918648 0.384661268323107 -1.28362732043292
0.376816877220751 -0.413080633347304 -0.617415917190174
4.442086706665575E-002 0.206021244417244 1.57251933205323
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
5.66622821914640 9.41497903024721 -33.9169960547674
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-75.9717187241069 22.3127580796064 6.66666138565573
**************************************************
Configuration num. 47
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.816642989417493E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17329586358953 7.983858056952146E-002 -1.791172120830565E-002
1.262730081083615E-014 4.18884798402106 -2.954308994342699E-002
-7.189501247192054E-017 1.745223798416061E-015 5.41807054272220
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.11801914222064 4.15946660276685 0.133145911439612
1.95549790348932 2.08328958558767 1.41567056788793
4.11603013633080 4.21982592295070 2.82716021863795
2.03654532615098 2.10692235752269 4.10379549523290
1.14322120628534 1.30011410328119 0.111252108307237
3.30413416413349 0.809292313767146 1.49294045729751
0.803901687715092 3.33962681778363 1.46031195788974
2.82682751177891 2.90081492785164 7.416320478798590E-002
1.14528654207051 1.34794462211315 2.83555242266344
3.26252027182513 0.813325093653563 4.10645394206496
0.744472254739239 3.29705913167083 4.16099078439345
2.81757835641904 2.94237704640413 2.76597103082064
==================================================
Total energy (eV)
--------------------------------------------------
-92.1249048517911
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.614530902799992 1.10243465280864 -1.22873525607504
1.65172284198428 -0.570050555721687 0.782939247397648
-0.320595252151119 0.102099257484808 -0.825473523144719
0.258777893444747 -0.410177071560962 0.839937735022428
0.482661494900661 -0.867636600558523 -0.437728743189036
-0.470174710341082 7.209248694478472E-002 -0.821090089021412
-1.31288638218975 1.18061634296408 0.124090383476489
0.239892189941035 -5.240585039514114E-002 8.043652269690836E-002
0.231218752011863 -1.50700353753894 -0.804052895654884
7.448095950327031E-002 -3.196867366318086E-002 1.75051536587271
-0.472980055263179 1.48403306420390 0.408788047225530
0.260948858331974 -0.490407995785489 0.127841927133392
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-20.4745389585793 -10.6010572489791 -69.2393405889744
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-72.1663812969515 21.6481149830040 15.9433425335399
**************************************************
Configuration num. 48
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.816642989417493E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17109829732717 4.839925159855336E-002 -2.755103921795369E-002
1.998240502828396E-014 4.20581352784034 -3.128471430278106E-002
-8.512970079481740E-017 3.004415157366466E-016 5.43744663832463
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.07325197169899 5.146758933144576E-002 0.148297558896033
1.98545367878015 1.98896172580297 1.47076345090778
4.10298253444733 4.16461040441569 2.81651463100844
2.05409203270160 2.13263078746770 4.19291513094178
1.21735377832502 1.26308162496591 0.135435255874684
3.23296372960197 0.714935878086669 1.52223553940506
0.777995954087892 3.41323847501599 1.46817457156669
2.87373168530946 2.92079497373162 0.121297461441754
1.16357380812150 1.25618662907234 2.81599244223619
3.32713830080614 0.878218317234978 4.22651175608645
0.684618710669119 3.33970441116783 4.26119080749064
2.83853523263291 2.92928910587676 2.80759744893122
==================================================
Total energy (eV)
--------------------------------------------------
-92.0991604378305
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.538600182349926 -0.942859153057087 -0.100627674932079
0.598016500872532 1.92788566277218 0.199987675510484
0.239311788624773 0.376343246647637 0.393076944257318
-0.450202054509803 -0.128744013067357 0.282947381612909
-0.273382342296433 -3.072625836210274E-002 -0.424258269700040
-9.081325431846367E-002 1.72187492593792 -0.471258349022338
0.110930379909529 -1.02906642165302 0.394306469757950
-1.12151050609623 -0.838433956773306 -3.742604477750600E-002
0.659508137483854 0.584943564696306 1.08089301383278
-0.559090905978350 -0.608919289367326 -0.583844259778568
1.16462004315340 6.168055118007232E-002 -1.33122703939058
-0.808031231734528 -1.08832375659233 0.601467183784851
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-27.1697099946158 -55.8290887023182 -108.424795980057
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-39.7216001068863 24.1056476734850 16.8091149540727
**************************************************
Configuration num. 49
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.816642989417493E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.18480784675331 -8.464665816265406E-003 -3.656103407149488E-002
2.144875428694954E-014 4.22200953151727 -3.107454503090604E-002
-1.933833464633052E-016 1.570553692602775E-015 5.43521561395728
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.11093976397386 -8.580569523870450E-004 0.119696696441455
2.07541419234809 2.13482916260470 1.51537535990737
4.09227844099109 1.999473948393508E-002 2.88980601471767
1.95625091613361 2.12444133031386 4.18414698405881
1.20682796557644 1.24441256609820 0.166691295563982
3.35493335627152 0.783201072730340 1.51513802423253
0.709284715614560 3.38872892780167 1.50613611930902
2.85229277102743 2.90446893059210 0.149805816851397
1.20149329284218 1.26971229818344 2.88330861101193
3.27966289083859 0.782999993984146 4.19117351791350
0.720690187761858 3.38333729038329 4.18396313835075
2.81553256608131 2.93623292142401 2.86926255681483
==================================================
Total energy (eV)
--------------------------------------------------
-92.2535268486636
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.304598437347766 -0.439569903331014 1.03983398919808
-1.22375275366605 -0.703083765218169 -0.576005330873450
0.701992696887496 -0.800297352994158 -1.63368339891313
0.622319569051561 -0.497300806331096 1.39798448486386
0.647535029793321 0.962635117109816 -0.527933255606023
-1.60791692608138 1.27269385147722 -0.235965851544187
0.811298569976610 -0.465325275795467 5.592653455550507E-002
-0.557806813847965 -0.104432187089367 -0.838208855630076
0.411832330348288 0.402779660474049 -0.270058570111357
-0.123031370054517 0.583461468051615 0.871364109191100
2.186728545702632E-002 0.137982282979843 0.877197688639118
-3.218698850528807E-003 -0.331865950403577 -0.159322968092333
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-39.5698599829182 -79.4580292852498 -124.033223749437
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.23819921612755 22.8418114954548 22.1955677711822
**************************************************
Configuration num. 50
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.816642989417493E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.18626849552057 -4.371656417872576E-002 -3.799787716048805E-002
2.306940510742041E-014 4.21549104102774 -2.369363367314998E-002
-1.831253132455004E-016 1.124751594488558E-015 5.42414153622535
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.13086149875482 4.15776721303704 0.128191292118513
2.05698228522281 2.19314656390430 1.47811367375779
4.15343932431830 0.112755695957497 2.82427301892080
1.89675879421717 2.12715963389206 4.25319199563028
1.22646689555369 1.29173285569099 0.268303341319291
3.32543623190526 0.886910921861810 1.47300392169996
0.725961591425493 3.45361526111296 1.56260309258394
2.85633361075178 2.91885237855930 6.606271605840353E-002
1.18443044583416 1.32613625506831 2.94439706079003
3.30642980715393 0.801221587312105 4.18983112214100
0.741401016169380 3.43775788138784 4.29333631889173
2.84193488619022 2.97000390013895 2.83359098684477
==================================================
Total energy (eV)
--------------------------------------------------
-91.8521022321743
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.18376679163084 1.49848527516941 -0.272478978955122
0.627215489929277 -0.234859419796311 1.54054867525070
-2.05104451100665 -1.46233210522599 1.26571270432594
2.44406813572670 0.297440473613605 -0.499130047955782
-0.233240971549423 0.467849923883863 -1.62365713789662
2.235992818946813E-002 -0.754388857979600 0.283706906666732
0.491839908247333 -0.421225624762853 -0.870510980139894
-0.536442513614617 0.172747139488118 1.57813130700872
0.746987658344124 0.620714605142475 -1.17382510402228
-0.139459777640800 0.514095676784432 0.816515709501871
0.441601551316589 -0.302443739119979 -1.04982059597284
-0.614804296313952 -0.425371149534649 5.122672182671630E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-15.6441451822442 -53.6056261413945 -95.4633803484545
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
40.7424726587171 25.6206724087261 24.3234724844684
**************************************************
Configuration num. 51
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.762420609637910E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.18618693612829 -6.833451065390479E-002 -2.703832296201695E-002
1.787183299545955E-014 4.20196278953501 -2.309888743414890E-002
-3.788154181461289E-016 4.023663225191561E-015 5.40712800423942
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.217137345347000E-002 5.756455752828853E-002 0.296041659141726
2.02328812794972 2.10244342183191 1.51519330984023
4.05357847885251 -4.358066880478986E-002 2.94935826368839
2.04167965805520 2.11284590580822 4.22574055284833
1.25712789034331 1.29961328304779 0.120658190627873
3.29493075045057 0.751941724947099 1.59762179508896
0.738764537990853 3.37663938522664 1.58589903746998
2.77453720499640 3.02655465659025 0.180926250048905
1.19023829517429 1.23671912670677 2.91017958168094
3.26593643323147 0.870551834982795 4.22922572262604
0.726416498905567 3.43478048716191 4.22879834619307
2.82770856169028 2.87098803165308 2.93917487450055
==================================================
Total energy (eV)
--------------------------------------------------
-91.9308814690862
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.35218406745225 -0.340531100900788 -1.89125336849549
-9.204512516359273E-002 -7.155314941230269E-002 1.05449212760351
0.689265839906829 0.462911041980426 0.218440445967480
-0.680627676659794 -9.952942222910412E-002 -8.557530644329395E-002
-0.802820598052937 -0.115592523590377 2.23085773063018
2.508277727577291E-002 1.03436982588974 -1.19221882957621
-0.235060375579485 0.114579376183490 -0.476127583864293
0.472005261355606 -1.39013668063418 0.413860308218593
0.628652151242702 1.32099053042771 -0.731523581071473
1.39311939942393 -1.33094820221022 1.04028882640949
-0.188250956750730 -0.420989089903585 1.18761307635798
0.150941449347526 0.831968498608429 -1.77039659564814
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-23.8551694553940 -56.3632294401224 -65.5404367359963
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
51.1757146946006 -5.72704596909051 14.2553902983598
**************************************************
Configuration num. 52
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.762420609637910E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17889020131940 -8.808390546081296E-002 -6.645471276799163E-003
2.516236147976358E-014 4.19712270519321 -3.013478341368839E-002
-2.907799510927598E-016 4.819566100294125E-015 5.41174754762921
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.07699062090818 4.137378718379306E-003 0.258971532426660
2.02947113867596 1.95315687586398 1.56347870614967
4.15556325081478 4.08445669494563 2.95665955479275
2.00773403199379 2.10156126039693 4.24020639211028
1.16400732326543 1.23616542196490 0.281020435744719
3.26634905387970 0.719305095372915 1.56116578507775
0.784963496079112 3.37992233088244 1.53488395110501
2.82216285570401 2.83771479235293 0.204579195048128
1.22168837689198 1.27221236957355 2.89594542387385
3.41739508387947 0.793539179410543 4.36637603129931
0.771159916170938 3.42928088424420 4.26650420175372
2.77360724973930 2.95056565372884 2.88405344629511
==================================================
Total energy (eV)
--------------------------------------------------
-91.6917339116435
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.01734394635874 -3.09704057649850 0.786287986168120
0.322092110559475 2.65721131291864 -0.972132256407737
-0.380452309595877 -0.152602354863723 -1.77661724255786
0.274976331607810 0.473115432707003 1.43160532322317
1.45247497020929 1.10915336784101 -1.47068723262003
0.194190025645862 0.649390950041725 1.57718480992207
-1.27728581080506 0.309358517416392 0.860509173318416
0.147180597212037 0.120857463479053 -0.267457028829383
-0.215278145870189 -0.330509131975936 1.42716167739024
-2.52370280765543 0.903379053437072 -2.83458024359146
0.190993516493612 -1.29990087234625 0.387971080394916
0.805353082549087 -1.35251680745313 0.846120417572050
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
18.1074878906446 -17.7536735641554 -42.9149935389524
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
55.0515893721937 5.65845672821926 12.2948925299405
**************************************************
Configuration num. 53
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.762420609637910E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17549743599056 -8.055970805194701E-002 8.902541473523408E-003
1.637837655395942E-014 4.19020049089095 -3.831067398225046E-002
-3.306930194331220E-016 5.215240815646645E-015 5.42317504053654
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.08323432970330 4.07857891234500 0.204023555294259
2.07900878057733 2.02983847533817 1.51099187379094
3.166877242155013E-002 4.14187025992262 2.88153385385182
1.97550999950401 2.12000231323148 4.29182252297686
1.17908405802283 1.28698744693459 0.310290250222425
3.33103786854408 0.788937289319301 1.69533700645434
0.669460955017168 3.32873774133061 1.62095651084870
2.86699042985174 2.80509261025859 0.191332860686227
1.19948128533485 1.29259857583344 3.05127376802427
3.31774236858267 0.770410473276354 4.23544642817979
0.765516443595143 3.29456712420219 4.34012737920762
2.85505867255334 2.89951505723191 2.91238366790219
==================================================
Total energy (eV)
--------------------------------------------------
-91.3810417020795
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-6.886846965082438E-002 1.63528685283725 0.110830573040365
0.101946431471151 2.016398206318756E-002 4.00756158717850
-2.32379697025603 2.19070099890115 2.76683697436089
1.77491941651979 -1.72750335942273 -0.964004420587263
0.148390257739386 -1.09283029480941 -1.36092563067193
-0.325211168197212 -0.660902928385782 -2.54517709472173
2.31605074436982 -0.644786956993285 -2.46334523316653
-0.146459641091072 0.987966990613865 0.507675244077542
0.191456964732361 -0.983134206428976 -2.33082655566030
0.351189883196059 -1.11359188068737 2.38125511620341
-0.955673577258923 2.02801890582910 -0.318174860395843
-1.05273044701023 -0.639862773588449 0.200217813722361
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
20.1488090550437 -7.66049984205847 -57.5110685289823
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
53.0438027864373 49.2435121455920 -13.6376244908482
**************************************************
Configuration num. 54
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.762420609637910E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.19296706229975 -6.302423195526606E-002 1.541921323179821E-002
1.511382785244955E-014 4.17553921868926 -3.796442934646588E-002
-3.564981525483569E-016 4.452726134085759E-015 5.44251484704356
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.04340620361823 4.03789298123531 0.250952957932063
2.12851990061885 2.11249701546945 1.67373691468591
4.16190848539819 1.346545774152573E-002 3.05791157158473
2.04032304203446 2.07852581179987 4.31825386443074
1.24810829010042 1.21850896251200 0.173873195007475
3.39504520107188 0.805271248904328 1.58282674850252
0.750599399634815 3.35481620918001 1.52955451794096
2.79797904337084 2.85958933950366 0.223732532991171
1.24521634152799 1.24326435857527 2.87015678813182
3.21197936894230 0.719373759643092 4.33929070088099
0.753788370694869 3.40695188778854 4.26898639979115
2.90241849127751 2.84823862494561 2.99036949502515
==================================================
Total energy (eV)
--------------------------------------------------
-91.5515247713338
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.44889175539796 1.90118266194128 -0.499804622774065
-2.22371481949110 -1.53085929064022 -3.22056778885269
2.548647484236019E-002 -0.509083454482247 -2.43398834977068
-1.50048432313201 -1.28337481693222 0.710244896999172
-0.497395099036528 0.737300561160529 0.661378039675252
-1.24267814764869 1.001181655549583E-002 1.20360899977900
0.115071500002765 -0.419602859983781 1.39822223496752
1.05064161987907 0.469073627019022 0.427272222891099
0.337033377834354 0.945156667899527 1.89677588311981
1.57554431228500 0.302914742264558 -0.385092821328033
7.410423689882589E-002 -1.06180210400930 0.404795713654331
-0.166309067294011 0.440530964563178 -0.159559725807099
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-18.9993595015011 -0.460658460049198 -97.1640118308389
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
68.8610573501794 30.8446100347774 -7.32126054245860
**************************************************
Configuration num. 55
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.762420609637910E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.20458694783280 -4.006903643101265E-002 1.728165106532608E-002
1.940949286709712E-014 4.15722136666453 -4.366529280602784E-002
-2.303969462034830E-016 7.745345555685051E-015 5.44936127806065
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.13160719020584 1.008661746143382E-002 0.299949800139212
2.09280201645667 2.15616099319180 1.64500978889638
4.14169249894092 9.502276908221539E-002 3.04052119139191
1.93748988264142 2.02336372843662 4.36729870152964
1.15630209924898 1.25968142992437 0.180021347328617
3.28162371810777 0.792269401743808 1.63954976537060
0.778469332308941 3.36027193230561 1.64818278125276
2.83246808447880 2.84758879164356 0.234597006606868
1.17201032343753 1.37307599804537 2.90565375504981
3.25239994291691 0.794431254079060 4.36898291803195
0.785199667551692 3.41209220910569 4.29752817516636
2.83217947849573 2.89281542175384 2.98550133951904
==================================================
Total energy (eV)
--------------------------------------------------
-91.8864948936844
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.155061851316542 -1.33694202666868 -0.126640233937050
-0.777677962629201 -8.025385757101750E-002 -0.586474137455629
-0.223957537554875 -2.21672943380944 -0.765570703409536
1.50292510204823 2.00894899542641 -1.64044005749687
0.147775300444507 0.564275644394248 1.89167963181802
0.224352561347742 5.673296444553542E-002 -0.172697263184776
-1.17807243913042 1.34386436796325 -1.39205594995815
0.458070842450984 0.533155691232543 0.296284787982259
-0.352395215735597 -1.34195392869263 1.50342179888323
0.506784069826262 -6.017113884843391E-002 -0.158349751791689
-1.09208838031172 0.225809924955394 0.619467861903769
0.952560626004911 0.301036868820978 0.536005292819926
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-60.0991147990276 9.74393549468022 -105.303044061874
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
57.7824345347054 30.2126216068559 -12.5807270382915
**************************************************
Configuration num. 56
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.687845024478115E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.20213793601696 -9.701115854442379E-004 1.763937682338373E-002
-2.152390908235026E-014 4.13500457489284 -7.455057081362440E-002
-4.153122733811132E-016 5.550361214242934E-015 5.44665497136917
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.07276855795009 2.321786387806483E-002 0.385518150413739
2.01427094330018 2.11785618290178 1.61667055230373
4.05684606887425 2.697031938958822E-002 3.01930389586378
2.07933848401961 2.10132399181775 4.33955384120331
1.20797183645197 1.44274537583324 0.273361301554643
3.26072672840929 0.918140220539374 1.66662732124965
0.703348235472606 3.35840636799374 1.53215148961283
2.85393032824947 2.92863545821515 0.211462438104328
1.13890988363541 1.37679139413668 2.97001734231307
3.21288685022902 0.821262599246623 4.36443673906162
0.713898289162187 3.43294414520070 4.35176626267929
2.81567028384045 2.91230920217050 2.97470600192264
==================================================
Total energy (eV)
--------------------------------------------------
-91.8259002688737
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.836177278502811 0.975542812005982 -3.17470238451896
-0.949150926312765 0.407037296477785 -0.196828983501771
1.40548085150952 0.687344530864637 1.58297923396786
-2.28168473876831 0.429566483404254 0.125440898519914
-1.32919308866580 -2.51396669553343 -0.197651169385311
0.980470174776100 -1.75967047494693 -0.192238061053646
-0.256488722313602 1.37621280792762 2.04216396474789
3.750317070059132E-002 0.391365180518223 1.30006403832726
0.120254882602554 -0.675994727575651 0.204106506678777
0.966072620616683 5.158490081860594E-002 0.160357601460089
0.187537070805972 8.121247108140559E-003 -0.975638516488465
0.272396345846033 0.622130841834594 -0.683318117441142
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-15.9721979889167 70.7205216305647 -101.655604352477
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.11959515665882 44.5494854319710 0.741398121597253
**************************************************
Configuration num. 57
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.687845024478115E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.19974211600849 4.268772875523354E-002 5.252011181803967E-003
-1.641612013287892E-014 4.12275306435430 -0.137950265242759
3.907680015414250E-016 -3.141248650355970E-016 5.40919619876494
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.11125627066161 0.222174363809909 0.371438354776025
2.12303143604540 2.22139598848286 1.62155918912975
4.13049944121557 0.150092405248376 3.05122979050658
1.96728103244668 2.14443824450311 4.38208779351200
1.20508336662500 1.34225122267477 0.327757215300468
3.28869855405250 0.992526975344843 1.65648374755277
0.719896638059833 3.49959136390468 1.55139791849272
2.84746580070982 3.02826142246170 0.321667776430572
1.09370861653360 1.52223572430599 2.93990817446322
3.34983139077202 1.03484802388130 4.36911996894726
0.717450012992863 3.44803626522562 4.27459033906333
2.83952930543051 2.97933698244125 3.04660517546100
==================================================
Total energy (eV)
--------------------------------------------------
-91.7579683627682
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.311493579417772 -1.25980015143553 -1.08024682538634
-2.43458530135591 0.489495285854588 1.67979969104055
-8.869192029429013E-003 0.223485760213484 0.141451021889600
0.187162258623256 1.28708076394062 -1.37363620375020
0.918606496856935 1.44073346917566 -0.544756860216209
5.959650086732613E-002 -0.633232209204306 0.811121213573096
0.546494225765206 -0.664166667477797 0.544353787961184
-0.421698876243383 8.307953223263927E-002 -1.47214124589044
1.25067499361373 -1.73130504533049 1.07905759383944
-0.781554617437924 -0.968496987047994 0.592467656017758
0.185867896824370 0.470852893166724 1.04221018305736
0.188467699599631 1.26224245913059 -1.42246758145313
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.216285758354470 82.9243235388253 -48.5593623846320
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-46.7061885830466 84.2061379743490 -8.08287198479710
**************************************************
Configuration num. 58
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.687845024478115E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.16910586411666 -4.075888775445585E-002 -5.817201462533501E-002
1.115829741296948E-014 4.18863907512875 -3.838858305222118E-002
6.839377078331639E-016 7.498889422109850E-017 5.37732758248428
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.16476064164015 -3.609375090131187E-003 0.297131673928666
2.05839046347010 2.19515504391837 1.70535260322831
4.12648898522373 5.726154956258524E-002 2.97864778081778
2.05621378953372 2.08340289914220 4.37233222880326
1.31512134483547 1.36322198228935 0.341775695959424
3.40406652723935 0.870724447875947 1.64001569961526
0.761325636378690 3.43839487717138 1.66542450371326
2.87983079439425 3.00968137457314 0.368574599462241
1.24982745802687 1.27092448859334 3.04562647762126
3.25373402041996 0.843259159924804 4.40845003432329
0.675213896006670 3.49780264859799 4.38082214492183
2.81175285483788 3.00453487322256 3.08623008706481
==================================================
Total energy (eV)
--------------------------------------------------
-91.9159593200911
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.16713687409561 1.56413429361955 0.963207497143625
0.315367894851940 -0.357318928185198 -0.760650402982740
-0.564507600918482 -0.120582115965106 0.989988501817957
0.459803201839618 1.25473765001021 0.874310625324545
-1.59331310441042 -0.649009315168861 0.754234318564233
-1.14653358413403 0.882902896198245 0.918440053687558
0.654334069139162 -0.655698952152280 0.841046849704918
-1.10753062544602 -1.03574024648441 -0.518795285571658
0.635902095850614 1.65852966624557 -0.214447321503988
1.36000615106081 0.455983398354414 -1.20269713408709
2.36933078673325 -2.15437012901429 -1.16110710112014
-0.219596329580382 -0.846452907645107 -1.48355537008590
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
69.3002934954642 19.4086131672924 -1.65438922450605
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
12.0994222924579 25.8665037497380 30.3487063078482
**************************************************
Configuration num. 59
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.687845024478115E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.13676626210215 -2.248837296831546E-002 -9.525524146217534E-002
1.100748759758038E-014 4.21983317241439 3.125440665487837E-002
5.313093280722636E-016 3.723431566136079E-015 5.39827138186729
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.07412618254761 1.105526451050571E-002 0.241957887496256
2.04814587883329 2.12014171173940 1.77333498303911
4.12636887532635 3.035525604010502E-002 2.95541073776237
1.99642482929798 2.17004946978431 4.41885847985683
1.17482943698723 1.42932523481156 0.321071250059622
3.32034036370323 0.872738168477978 1.63572832779107
0.639326374879469 3.38826752392532 1.69682292038920
2.82766750485143 2.97298495737329 0.287535258759284
1.25948584357671 1.21943875545194 2.91578803663859
3.37113857666225 0.843077148753168 4.35322896343957
0.817079485403097 3.43908236609484 4.36072719877087
2.85823340257858 2.89464599670191 3.07700331307095
==================================================
Total energy (eV)
--------------------------------------------------
-91.6612943218006
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.506115654226933 3.552449933403599E-002 0.742581568390375
8.377964936287599E-002 0.575235759988982 -3.53210177146138
-0.654978630235516 -0.427203184300559 -0.477964569211098
0.723123761631968 -0.621797374458432 -0.396868653435423
0.450683631017991 -1.81670209902279 0.607619761541375
-0.765991381579858 -0.299934559477909 -0.161550217336369
2.12402544120224 -0.183113349024823 0.587671383564921
-1.323708539714844E-002 0.135492222928692 1.04014991537195
0.115353961075480 0.958466825316574 3.01030390143669
-1.50058719640717 0.428984451953655 -1.20100091787879
-0.701190380450777 0.416950090208772 0.478505898637946
-0.364092530584702 0.794009752812028 -0.691721246442016
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
88.2313489996793 -7.75104831239966 -19.6651473196095
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
26.0828398678428 -40.7748454228466 63.7260667375088
**************************************************
Configuration num. 60
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.687845024478115E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.12622704217666 -1.373960483859853E-002 -0.115940317418809
9.762556615952731E-015 4.24605939323853 6.601510035497740E-002
-1.650623905791244E-016 -6.035422409826799E-015 5.40747116112541
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.185648203627006E-002 4.23124900209550 0.390100299044128
2.07608277505961 2.07760464135414 1.63094669354744
2.598141686173201E-002 7.335514642767475E-002 2.99680796794822
2.02708163206370 2.10024561641029 4.34057791705773
1.17826122771837 1.21668626736569 0.348312806154995
3.31465031534806 0.762841670014149 1.52609772436799
0.781496858675189 3.31462748037623 1.76000411371586
2.68738233356285 2.96622735330659 0.315244797294284
1.29968549483573 1.20117842365832 3.09545395591482
3.26095434760764 0.826152987646567 4.37181352041546
0.701202251325910 3.40439694559174 4.46761320699658
2.79428412670793 2.93442186765005 3.00138830748931
==================================================
Total energy (eV)
--------------------------------------------------
-91.6140587250884
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.00014710535442 -1.07837168887876 7.105713177681205E-002
-0.852060830497919 0.215698209845163 0.545503462285090
-1.04872429628712 -2.37497038645615 1.57899820992262
0.137333654227835 0.554273692430194 1.61227905821447
1.61708965742173 1.41183947634336 -4.348703602085355E-002
-0.264727143489175 0.775319157839774 1.92852888218016
-1.46275987301622 1.31513474079511 -0.312736643068031
1.95703477095140 -0.194818156436034 -0.518573278089698
-0.779902261004611 0.537130834624315 -1.94819762930394
0.690105869791206 -0.203286288147883 -1.44006550604348
0.418069028557950 -0.757033161129858 -1.40126280606738
0.591960212635863 -0.170208256805591 -6.654701031114349E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
86.5761268299877 -80.6533381917736 -55.5709335425308
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
39.0741000799704 -31.8762841581746 71.2725126738543
**************************************************
Configuration num. 61
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.608804342698468E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.12534983421649 -1.017865947005577E-002 -0.108746562809188
-3.702216031546092E-014 4.29156575527226 8.019459603080178E-002
-4.070197256828451E-015 -8.162431444150582E-015 5.40181008348704
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.06056373425742 4.22544529550455 0.325539541061287
1.92497295049891 2.15449573866443 1.64521790249985
3.99577119166283 4.22558051278616 3.00381131232262
1.97859775178575 2.09839869676883 4.35527449172547
1.31451753366723 1.27027784229748 0.270579143455831
3.25687720909544 0.778928447317581 1.60113219141431
0.684562408001340 3.42092872576083 1.66248331078451
2.92884350446927 2.90350067125153 0.352634914814813
1.12939357608761 1.30190208596179 3.00167347496934
3.32050641344757 0.790459797485296 4.23591883689036
0.775253524709969 3.37754185738156 4.38766961809857
2.85314487685889 2.85192336313899 2.97624090827849
==================================================
Total energy (eV)
--------------------------------------------------
-91.6490525436784
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.625084062852926 1.20763964688447 -1.94622348724008
1.41545863007123 -0.798073449825606 0.395413706020226
0.964608984534724 0.108782121752772 -0.537701599502532
1.14962287110049 0.159792619318956 -0.950793966101065
-1.94355318032264 -0.729479245093659 0.857703248763552
-0.104912358172710 -0.307703564961394 -0.391751006100381
2.48306929711209 -0.537381420876156 1.82549605342134
-2.39563874853730 -0.473425328575614 -1.52985397914338
1.09248789563045 -1.744700590798837E-002 -0.382170690112814
-0.895136663491216 -0.500071558874839 1.80183535066747
-0.281053164539420 1.12179631554231 0.441661334300114
-0.862717158398333 0.788867885751288 0.418498670737777
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
32.2951745893749 -107.271712390451 -60.7347146686777
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.41558877130719 -52.3359739399871 74.6331456661509
**************************************************
Configuration num. 62
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.608804342698468E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.06258781186997 -8.857095104708687E-002 1.003705645301762E-002
-6.826143340160543E-014 4.25067052430441 -7.592115849714667E-002
-6.478287885656658E-015 -1.106216008186456E-015 5.40685178976040
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.02713225270843 4.08237434106608 0.192756378858020
1.99217914274047 1.96464759786611 1.59685587544100
4.02701111813414 3.96158181072412 2.91062450283417
2.00868898556246 1.91265228934308 4.31905970975992
1.14830066165970 1.21636848338408 0.248769010496788
3.16134953649725 0.433198626559484 1.59023531481257
0.808109097207315 3.26783205407951 1.55912544801440
2.84934864724107 2.68774788050648 0.231120577663179
1.10889618889428 1.18343054229876 2.92156150459122
3.18863460325741 0.511791213818799 4.31153115281326
0.855865348723572 3.34613585664909 4.25685743356324
2.89332630768789 2.59153351472588 2.94882119938554
==================================================
Total energy (eV)
--------------------------------------------------
-92.1174657445008
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.625430010077595 -1.93620406920814 -4.573086354208970E-002
-9.223768851331171E-002 -0.570825580283226 9.970107421873936E-002
0.559471695100016 0.168634030236699 -0.552015836252508
-0.250965552873702 0.245110528905789 -1.00714317058657
-0.273731546996627 -0.750714409825504 2.378937563444470E-002
-0.625730391136032 1.86290350517997 0.895086808007156
0.169663864232897 0.646188809099066 3.364051910577579E-002
0.277391246136478 -0.460211395885512 -0.268243462391766
0.674095894024637 -0.116602968451017 0.623233063671680
-0.585761901983212 0.621445710059917 4.210053826048862E-002
-0.242799598074053 -0.376419740229267 0.238907508225022
-0.234556039520399 0.682929189533997 -7.723385527731913E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
91.3226918740042 -5.13268734759017 -56.1360666863348
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
67.7224986156759 53.7277678787793 -11.9526536217068
**************************************************
Configuration num. 63
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.608804342698468E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.06076707908138 -8.438840486814203E-002 2.210594637375147E-002
-6.756500575161659E-014 4.24496608634855 -8.213149537800120E-002
-6.446882323969615E-015 -9.267147188180317E-016 5.41446953721458
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.98533623797156 3.98372167920509 0.214645335612109
1.96385843544943 1.95624323908597 1.63993010951056
5.292164833081228E-003 4.11114560038211 2.88008658404435
2.02873756600986 1.84889733083778 4.32334215226599
1.13156653158183 1.13062464312552 0.305424920994773
2.98455998437182 0.487886517762821 1.61797285599844
0.758709117193824 3.31701631781210 1.53867080122875
2.82278864391524 2.64991322836215 0.230003885400172
1.13691762180516 1.16265037688969 2.98407952924666
3.16871482994000 0.454790487817202 4.36097471887282
0.776230861185580 3.25785942120782 4.33871645722193
2.90210230061519 2.61317736133812 2.98076189247178
==================================================
Total energy (eV)
--------------------------------------------------
-91.7840793914274
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.133029759633369 0.106879478691474 0.162177795236235
0.419930532471876 -0.497467264560281 -1.28831174073799
-1.57719629254952 -1.06428959396853 1.04063429295322
-0.534358629909500 0.776912036236970 1.03947285049143
-0.510602192475539 0.465852748229546 -0.642822783481761
3.11326244955193 -0.434345500503047 0.757535485665861
0.581130779214027 -0.644431715034566 1.18531222161506
-0.183987116248345 -0.360083538300028 0.764439379508450
-0.377882242969600 0.185398746117784 3.529694470383245E-002
-0.634353248480765 1.47828915941301 -0.787664230205314
0.966934261980497 -0.139425987275118 -1.63510712225274
-1.13188719146875 0.142493992484747 -0.631962021539663
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
78.4789266033280 -8.77199960748999 -57.6417401627533
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
71.1634037858784 53.5587919107112 -5.40413630484991
**************************************************
Configuration num. 64
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.608804342698468E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.22521637141122 5.602885770295973E-002 1.119616098363201E-002
-8.101881864143560E-014 4.22598960378137 1.798013813286956E-002
-5.640795947700397E-015 -1.643749343790779E-014 5.46097556459145
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.14941777105786 4.09003739626090 0.423651651799407
1.94819838598360 1.98800145153427 1.70621284938488
4.10323040983970 4.10924105101360 3.17573572654869
2.00738553391274 1.99055913367686 4.54779334678204
1.19560282504568 1.11670366557043 0.386508958955076
3.37664017101363 0.744100290764543 1.77023844351872
0.798604097100166 3.27841254833848 1.73134481124793
2.83815295455723 2.82465918287829 0.385284452836831
1.22532737982938 1.16290754844762 3.18788550724824
3.29488210858840 0.718259297961550 4.53763385213264
0.803519949240202 3.35620262890877 4.53163396983285
2.85995171317484 2.87611764242088 3.12099090269290
==================================================
Total energy (eV)
--------------------------------------------------
-91.9099901518907
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.786098030285803 1.10291361051051 0.116053879534851
1.72382435019998 -0.418592595450269 2.29261499437166
8.476981387586052E-002 0.892253826530258 -0.256113183798462
0.707919538960685 -5.493088656802024E-002 -2.07579223009464
0.491792402880372 1.26002250480914 0.479509966238474
-0.461907790163613 -0.332047506696435 -0.140186140801275
-1.15571350045967 0.122256164853240 0.711061641315455
0.113236338785432 -0.390754817119245 0.541596819410263
-0.145972974591699 0.536024139001903 -1.21433243179391
0.598130667839751 -0.253979253062656 -0.304623943693453
-0.701269290966221 -1.36888183281902 -0.488954697157161
-0.446122661540747 -1.11756798695694 0.342448540293791
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-125.858876463954 -119.988166166165 -172.172002363512
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-44.7029323743492 -5.41556362398265 -6.43158827725046
**************************************************
Configuration num. 65
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.608804342698468E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.23556219382472 9.304865373161922E-002 -7.868713378096545E-004
-7.513568414467493E-014 4.21502903386247 4.072902217714407E-002
-5.696102013181340E-015 -1.699355828667846E-014 5.43716804374420
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.18614348575626 4.16629701374237 0.484307374025800
2.01381740850502 1.90306933728820 1.73007566525467
4.15075445460108 4.10811352195860 3.15266140564603
2.09845987214566 2.00040141103255 4.45164872346233
1.22095933447171 1.16096880518206 0.395717913447523
3.30636048168794 0.746775290597676 1.73040371292064
0.717993951177094 3.25081859044088 1.81299810116446
2.94239009566136 2.83918452610960 0.395678248710806
1.20000631338760 1.24721774356454 3.07987497143236
3.36964778766473 0.788730515832684 4.46528455763396
0.697919708984493 3.23578804444699 4.57646369607173
2.83326802582674 2.75114652250604 3.11231014052909
==================================================
Total energy (eV)
--------------------------------------------------
-91.8081544484803
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.702560978335130 -0.292892031422511 -1.48283688706216
0.757416075552082 2.07643401060833 0.137210282238347
-0.339461339731684 0.381697438544712 0.935550398468126
-0.729027609194090 0.310757314968733 0.867437123323169
0.252328550009734 -3.651316148690016E-002 -0.219784584108429
0.878162452653265 -1.05117384798557 0.652360587586907
0.500617235809620 0.311732195383194 -0.308859143871646
-2.03696345189317 -0.832612390515544 0.428224305497705
-0.836725680860857 -2.26045191109365 0.978047549009119
3.347028780250072E-002 -1.20151244384194 -6.265608929239556E-002
1.04548364654842 0.342267422438850 -1.58375019443837
1.18122095027885 2.23535545006155 -0.338353709091850
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-91.2469458310268 -74.0039166321494 -135.869668890368
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-67.4562579439819 -32.2633511145793 -10.9134230352705
**************************************************
Configuration num. 66
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.531769163718624E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17974526279337 -4.268692055649208E-002 -5.218915108073972E-002
-8.662559607013326E-014 4.13392728346880 6.154383240403217E-003
-3.040384250319673E-015 -2.832865632779869E-014 5.33247534074213
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.15865102003976 3.72497295513859 0.291772163493734
2.05631406563606 1.63336773675782 1.71254093748373
4.06392759775779 3.68460387470770 3.01288350679707
2.06437264032896 1.68159929319096 4.35796214658742
1.24155054937207 0.816625843485861 0.356239216481658
3.29355052875570 0.431615498924962 1.68714495584213
0.765857885716844 3.02609129080382 1.69837079628209
2.79445329386878 2.52797430385821 0.314501004392028
1.24501714458359 0.817325439776285 3.01475779319380
3.26371461819990 0.330760866392304 4.29963914621132
0.649915776754163 2.79895162045580 4.29958779177378
2.77459378445746 2.35706021492185 2.98437856551495
==================================================
Total energy (eV)
--------------------------------------------------
-91.7281048565565
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.630408426452947 -0.516149521352579 1.04935653022320
-2.00390877768014 -0.542555729517697 -1.84757402445779
1.08285001665175 0.246278810456179 -1.96138446058230
-1.87066320834452 -1.46271757711242 -0.337254276009383
0.204117326279161 0.997546589627540 -0.632534801717923
0.827027435808380 -1.08991082039888 -0.989112259297011
-0.395682575600526 -2.01342771186162 -0.207533930182944
0.195352140433022 -0.865923690400754 0.782699119594166
-1.22635359545904 -0.435842784326749 0.842528362461055
0.619427449803527 0.687276457474790 0.894264463184967
0.506917859892727 1.33265715304906 1.38386698982334
2.69360128286231 3.67359612292185 1.02488829941193
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
83.3304850983748 106.297712742477 105.939261969055
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
40.5796193421746 5.37835060999277 40.4488724803967
**************************************************
Configuration num. 67
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.531769163718624E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.10362650745393 -0.154276731018910 -1.222675027536744E-002
-5.410506563856238E-014 4.20376620614385 -4.707949384714265E-002
-2.666588434482491E-015 -2.888360805969201E-014 5.43395445245232
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.98332350019735 3.65060744184003 0.251340035483131
1.87303776782239 1.68350859820634 1.64696287630843
4.05684013408508 3.63443615044314 2.98307606904602
2.01193726147310 1.63914063965176 4.46977643261410
1.23521987347034 0.847589168784955 0.300703996083143
3.21239843154239 0.267629033285291 1.72002995791165
0.737119778143507 2.95363822860916 1.60114176815884
2.77823823880988 2.37811978527443 0.334647852914227
1.21801809492018 0.863370792028151 3.03551938054900
3.24494846548131 0.236334884948601 4.40152606492471
0.752085940864197 2.96088183443997 4.43086506306551
2.78468353804156 2.44090484946950 3.01589157376729
==================================================
Total energy (eV)
--------------------------------------------------
-91.8240649652034
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.701822168177394 0.371861646126955 1.24548631220249
2.03926777802194 -0.815861853494637 2.08309284318082
-0.246174986653473 0.497944968957800 0.102495343947319
-9.890146273583307E-002 -0.202579770590267 -3.69147660086871
-2.11090202877317 -1.43751810848392 0.746747421952432
0.729545025042450 2.216796602406044E-002 -1.25318564629315
-0.563905670299333 0.762290324613775 0.860342112974098
1.24666492709250 1.03785466283400 -5.451962546295385E-002
-1.14452755173809 -0.663483483922196 0.520202239890722
-0.408895013421450 1.14636233869837 7.483991141801280E-002
-8.199308658541958E-002 -8.559431427298546E-002 -1.04287094211977
-6.099445874018114E-002 -0.640503333097966 0.413458021527881
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
109.001677938003 28.7126342856336 -63.9783601276127
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
125.133888213420 27.2384675504908 8.62241707046159
**************************************************
Configuration num. 68
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.531769163718624E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.12016623785652 -0.158509283981528 5.318740613759087E-003
-5.725421691488708E-014 4.22382841610086 -4.913600414030111E-002
-2.753950985259901E-015 -2.907452398491208E-014 5.45357650516045
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.00850622467063 3.72431813839364 0.291222741429787
1.87474992581598 1.74134426532285 1.69751571195473
4.05016716844187 3.71524911499146 3.01868412550699
2.00168711234644 1.61229134705463 4.41504583846387
1.18483336716816 0.820742000433621 0.362999599639566
3.28606777334583 0.221482842527876 1.63234414679513
0.724195021336458 2.99008553802698 1.71317735838993
2.83413103008895 2.42769155645817 0.324507283485101
1.11628345510038 0.861852712558168 3.07722479703536
3.20367875450547 0.286056211250821 4.42241582639146
0.770108101474802 3.04708873008925 4.39069820492220
2.77862995373827 2.39606928427190 3.01830243319801
==================================================
Total energy (eV)
--------------------------------------------------
-91.8590725124104
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.956543187284542 -1.55124039166219 -0.777167510513092
1.09384839922504 -0.843186756381473 -0.419615425810605
-0.726833145016291 -1.39433345106538 -0.133431094616149
-0.181675074653333 0.752424580663554 0.348210929464184
0.434599833441351 1.34843571304459 -0.570156623076965
-1.87740133078733 1.92746663829313 2.46697917468589
0.275353880592565 -6.312254771990232E-002 -0.776209241113934
-1.18783471377168 -1.00240131444901 -0.432199501724701
1.22363031012055 0.975605791586716 -0.339280300487476
4.390321485097652E-002 0.137087415578717 -0.285183158576074
-0.552764562505697 -0.488382171729133 0.280201339118048
0.502291209177872 0.201355593227198 0.639071734535635
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
69.3741828864612 -6.29134483874861 -119.316586372025
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
93.6287482223651 42.1674267655902 -11.7350126253308
**************************************************
Configuration num. 69
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.531769163718624E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.16695771793496 -0.141605670909247 5.459224697415183E-002
-6.325335545153779E-014 4.23687434523898 -0.104198568800123
-3.222570096027307E-015 -2.814123924367785E-014 5.48883068644189
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.09234538245769 3.75364392391851 0.334650229194207
1.99599522756540 1.62838322026578 1.82787432646545
4.16628844774946 3.65128603101076 3.08000993387070
2.06307238540781 1.59172824829794 4.53609166008479
1.18786898753064 0.869265049098191 0.433488687377911
3.24861300063057 0.198120952016735 1.81335516757980
0.855162061082280 3.06153456505158 1.71293236517656
2.82602548569745 2.42663592280209 0.400547676718902
1.13592116561520 0.880978675312638 3.09182002704725
3.19051092667808 0.348708413206024 4.55855631840824
0.762856838288874 3.05845792564882 4.43637365783686
2.92121920338706 2.37309919123276 3.17652727667224
==================================================
Total energy (eV)
--------------------------------------------------
-91.6828522049072
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.511217702934733 -1.08724871956028 0.462225354267157
1.01450371210478 0.907046595767115 -1.66122872225091
-1.25399474842245 0.159908619655117 5.517095805865663E-002
-0.629769716481379 1.49711775549848 0.210489516381381
-0.438168210205987 0.374877161683200 -0.620486123361753
-1.159048015948804E-002 1.07798956380842 0.311543380808353
-0.676236755444612 -0.960130268984432 1.535019647168607E-002
0.661716129406088 -8.324401296860830E-002 -7.747577251464488E-002
0.601899253703366 0.648867504617599 1.78340066516417
2.27604983342481 -2.31612804290216 -6.667491097518982E-002
-3.464614081585798E-003 -7.177032915492002E-002 0.299700987883440
-1.02313455461751 -0.150213377639290 -0.715205834726852
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-68.0217293699020 -71.3572352802312 -192.750040851772
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
93.9950908213945 67.8673006444484 -42.3562127400164
**************************************************
Configuration num. 70
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.531769163718624E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17206059354032 -0.104960087443780 6.766733138313014E-002
-5.995521672081850E-014 4.22867924106405 -0.107069171005447
-3.014368699127394E-015 -3.087256996298570E-014 5.47180594041183
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.07261889042156 3.67568850316030 0.360578591594416
2.03836299483918 1.66968772845091 1.69679736768971
4.09069972531857 3.70208399144043 3.09457443212306
2.02152263734570 1.59255941976559 4.49184045821018
1.17636341938970 0.890857960058935 0.329567220460420
3.35420063421276 0.363235597300098 1.85077579431744
0.741344518253692 2.97665191470600 1.64109314034189
2.92326517249397 2.38105678796456 0.304227301295585
1.07306754401226 0.820430971636852 3.07567202860319
3.28671827368448 0.218146351724047 4.59627516712928
0.730613131819362 2.96402563214780 4.42083923871656
2.83821773056170 2.44281058411338 3.08768618597836
==================================================
Total energy (eV)
--------------------------------------------------
-91.6338839071404
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.35301839620279 0.375152821887793 -9.183659193950322E-002
-0.782416553490577 -0.601130706419955 0.764429707821274
0.300530924953548 -0.817409872206267 0.382025140688139
-0.589438036034138 0.390815422057160 -1.70042410160686
0.339010450926052 -0.649786124077795 1.16217603949484
-1.73071116281549 -0.757342893995357 -1.52010276105836
0.463780761268506 -9.892993832503653E-002 0.358083727415401
-1.51807675568046 -0.193707106175757 1.43161367146963
3.51375897476622 2.01970962640567 0.816731279214822
-1.35295249956187 1.50772733321932 -1.21352909978454
0.950572725935141 -0.243130905392308 -0.304185259125821
-0.935200904068974 -0.939398453213952 -8.240262748820894E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-46.1403076758836 -76.0954945049940 -171.077037954689
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
89.0382638515786 59.9543823969688 -34.7508676549464
**************************************************
Configuration num. 71
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.476281543451479E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30993991876630 -4.594470040621345E-002 2.047278460678488E-002
-6.658862093133129E-014 4.20513049089145 1.931234361444390E-002
-2.350381514473029E-015 -3.971992960983114E-014 5.38300078170845
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.11875475015636 3.50915364612290 0.267424946023593
1.95063661120331 1.36731236739492 1.74171262441855
4.14224518096162 3.51382721407060 3.01836738694623
1.99504713962669 1.47213281386008 4.32921036481904
1.09190845288379 0.629115756325757 0.316182717823172
3.33737806233102 0.226735495057524 1.67371086611422
0.542742880421398 2.69343625929558 1.69261236607923
2.70838125898509 2.32372346010134 0.407747623241094
1.22304822229223 0.603031821887912 2.97929870994145
3.27922546382219 0.185530030359680 4.32706116977450
0.644536665845357 2.81251142400962 4.32957587645492
2.82994215705650 2.24971298413794 3.01292092578677
==================================================
Total energy (eV)
--------------------------------------------------
-91.6944898359948
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.748201206383726 0.801851666325118 2.83985191486651
1.26017086049392 1.73387606709210 -3.69904778772998
-1.07060484466790 0.742483811225238 -1.31510417279053
-7.153237226036570E-002 -0.231512930580116 2.16217977007435
1.06369296510828 0.476176106971974 -0.480136864064057
8.241311550825631E-002 -1.05077994599004 -0.166645726178712
1.00217421615437 0.272566362038255 -0.610638107339528
0.269148487043230 -0.553405901139288 -1.86548185721953
-1.67839572603727 -0.630886915398865 2.02532600022718
0.753227934497795 -0.599938627226399 0.327152870093777
0.133808346886028 -1.35712139370626 -5.079338979062155E-002
-0.999942153436565 0.391551785977989 0.836768024799501
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-161.540888484799 -100.710295860342 -81.2626071360291
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
35.1408159471114 -21.5749637597820 -32.2613610252099
**************************************************
Configuration num. 72
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.476281543451479E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28283324787459 -5.086457922434186E-002 2.969495603024376E-002
-6.837438979687963E-014 4.19929521348211 9.977691856177532E-003
-2.496382351766278E-015 -3.970085076196933E-014 5.39797212844916
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.23273830814852 3.61525589006360 0.354151333397901
1.96232655853671 1.55386938731956 1.67530083395986
4.06219373494786 3.53455538043539 3.02964907573505
1.95154384526827 1.43007271689487 4.40648218884780
1.19331361325100 0.681831442508594 0.334095779735850
3.29444659143157 0.165977958421335 1.69628097052330
0.599073907182184 2.74036517248362 1.65906579973220
2.81142589751034 2.30192841039153 0.282794122790001
1.15256803749049 0.677675043861816 2.95631837115445
3.38302139965722 0.177410600164209 4.36632932653564
0.502125768237101 2.68880976342202 4.31927942537238
2.74390906687908 2.30401962126458 3.00621841132338
==================================================
Total energy (eV)
--------------------------------------------------
-91.7950595738907
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.39845594336058 -1.11785529315972 -0.632276802243260
0.709037457646673 -0.421981899245742 0.115100993379082
0.225231775824168 2.325301525226234E-002 7.011466810377593E-003
1.11836762050105 1.25009061836128 -2.29644771700873
-0.368149950860629 -0.881537107956494 -0.145449392209818
0.282271462320904 0.427889184822157 -0.959714921966227
0.674793395315510 0.290552047986990 -0.443163505158479
-1.34675744977818 -0.398251058460036 0.942746418361045
0.102124665046523 -0.763220614380265 1.24644046358543
-1.53319689842571 1.21432942136256 0.552698382420824
2.52207093347361 0.219081793649702 1.02009220420841
1.060914409368402E-002 0.143543913158704 0.593270938980446
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-100.085919977340 -50.4603653031191 -114.908724919493
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
41.8301403105725 -8.95768861874668 -20.6867884502264
**************************************************
Configuration num. 73
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.476281543451479E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.22864665098292 3.370834956704526E-002 3.321226666739559E-002
-1.214331968071814E-013 4.13179662926630 6.245451440061645E-002
-3.730345692657182E-016 -3.649241031312032E-014 5.38307190466804
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.95997885126531 3.58782323336714 8.940420152876637E-002
1.89694486293222 1.52974076822369 1.45734837346526
4.07204655226900 3.71095703691553 2.80965609589997
1.89559688670748 1.56167159806155 4.10419576987363
1.19106719726244 0.581965023895891 5.39998666001856
3.18780845754392 0.326879205868892 1.40200430508874
0.488815656163037 2.71551549596055 1.41912972924792
2.57166344244567 2.45134757981698 5.804813286486584E-002
1.17550180370294 0.745786340322222 2.75022086448863
3.20873963973808 0.422995943025043 4.05339150311184
0.473064786561401 2.77225742321146 4.15206143641194
2.71645305966817 2.48093011996691 2.70359122703455
==================================================
Total energy (eV)
--------------------------------------------------
-91.7388376521476
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.377008062189936 1.27162600937222 1.27863894025116
0.629176947953966 1.37105973200523 -2.56594710243971
-1.57816448716846 -0.867435486459127 -0.602600499878850
0.296452629714225 0.754013872615413 0.549331501116574
-1.18014997160821 1.47803822049893 0.690319311008689
1.26408176974924 0.566951522107816 -0.403750099615084
0.915701929022076 0.303406511382023 0.109395790618568
0.800366352594933 -0.382647269542589 0.303674000043590
-1.76038854802108 -1.23998620857234 0.380129595862426
1.44325017905715 -1.05632208459413 0.401054031063150
1.33902469781114 -0.901502412035446 -1.79107657394969
-1.80034564998396 -1.29552410869609 1.65134169014373
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-5.616864902922664E-002 -3.48197150736877 -24.6023780508532
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-28.8893029441930 -32.7510592147192 -32.9833702723975
**************************************************
Configuration num. 74
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.476281543451479E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.15464461568204 -9.874553484841705E-002 0.215894591068500
-1.254822103122363E-013 4.26009163762818 -0.127822036473641
-4.707987702368681E-016 -2.237398450974208E-014 5.38810036475692
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.82232103385011 3.57410534418706 0.113209721620244
1.69799069033077 1.53007972843816 1.44346870014708
3.82139056773249 3.53255797787152 2.76431815805903
1.79538276474854 1.56712033609014 4.19516619936465
0.954863334781631 0.735831903836524 3.552707093624505E-002
3.01934869420733 0.138646311987066 1.46741016922761
0.541995570015395 2.97941806474634 1.29342344939216
2.60277059796503 2.24222287929383 0.199482099987811
0.990036863815090 0.728770593790394 2.76301131097563
2.99973474783176 4.202962131689495E-002 4.29218635002665
0.450017246414099 2.80573207631713 4.03413743501109
2.59253043096928 2.25299344195827 2.83195547686068
==================================================
Total energy (eV)
--------------------------------------------------
-91.4565746422868
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.304822982240958 0.678989541778713 -0.472468175233693
0.534553171901859 -1.07140961855241 0.308466322419773
-0.560621075756994 2.03751574493978 2.15914456585529
-0.810656727637073 -1.50144996313531 -1.14818185911336
-0.845315599809717 -0.172493188256063 0.935629482492165
-0.441697576585504 0.300051450524183 2.08688439808343
0.827885593009286 -2.41366716543040 -4.145365563860332E-002
0.549923261065868 0.852796070335618 -1.34010811956959
-1.45829130879925 -0.604235809352848 0.514133654722839
-0.146870768237025 1.27079705151791 -1.66503154874418
1.38568810538478 -0.127120024397199 -0.510986372659811
0.664606937057326 0.757940193016970 -0.830012845152229
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
52.5212866914111 -25.1044083147185 -46.8837735080330
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
65.4484041255007 82.4493473414780 -154.523041157610
**************************************************
Configuration num. 75
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.476281543451479E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.14794185118212 -0.149707050243130 0.183795483277363
-1.007905344059102E-013 4.24037957351450 -0.113122543720301
2.000015557152676E-015 -1.987151774824009E-014 5.41583198478663
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.72096744092124 3.64607228304771 8.411233281292388E-002
1.82389352091094 1.51595649485002 1.43970637907452
3.84360621061914 3.56038097389266 2.85134766327200
1.73763824525701 1.50750451588559 4.12770459976809
0.819375267320601 0.884642621510901 2.454297824326206E-002
2.86795860298943 0.137730724667472 1.51567259317248
0.539102183725377 2.94510581457231 1.33752191067405
2.62520746292785 2.27098554965244 8.216880884426365E-002
0.848404538358485 0.837714645833104 2.70761825643713
2.95904925642368 0.149963552731681 4.31202899097947
0.531262698319758 2.96945727214615 4.04294596069015
2.55415421998086 2.32676549128366 2.93147018085603
==================================================
Total energy (eV)
--------------------------------------------------
-91.4487829775530
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.51993413607387 -1.32885603861213 1.09236964114338
-1.97454451477531 1.07514563797600 -0.674936961041103
0.636015731793684 -0.299358201701405 -0.278494112334875
-1.20794154066859 0.473112888101014 1.38663262302737
0.379621569624953 -0.997941726401065 0.800696825091468
1.15957991575747 -0.139642383092263 0.714872679937513
-1.10515426984143 0.621401476930323 0.234083744442258
-0.389156592365630 6.770902830202095E-002 0.635929052931428
0.114994111999134 -0.385650233870718 1.33565361396350
-0.796340175498857 0.777365035425790 -2.36631244906428
-0.563553677789736 0.328296051567691 0.129501633636805
1.22843430862232 -0.215769777290481 -3.00997004073656
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-24.5380127936704 -31.2710608172378 -81.2028517978170
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
105.146056050650 55.0613488576947 -109.233052786713
**************************************************
Configuration num. 76
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.438376509028374E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.20349367746933 -1.627698747735009E-002 3.161381991724703E-002
5.087512661254839E-014 4.19607343564454 1.856474805352713E-002
1.351066538884161E-014 -1.506964664764872E-014 5.43344740440401
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.97513878585094 3.50681761293329 0.119913709786799
1.79506665577758 1.48747769656695 1.59142422474839
3.99268247391675 3.43656722529359 2.92093568671987
1.89635351351671 1.41683426619596 4.27908986067556
1.11790893539049 0.602691582518232 0.155843184582581
3.24397267975687 7.789900997216964E-002 1.47431674920232
0.590893588222298 2.64706957833739 1.41479409141034
2.64114036633731 2.36342487997837 0.194522625933364
1.07612960942454 0.616876327880090 2.86255694236041
3.25749761494863 0.190825223110468 4.19138613429791
0.504226116495038 2.57029059761177 4.22785790272425
2.60303791890286 2.32134826148865 2.82220931469709
==================================================
Total energy (eV)
--------------------------------------------------
-91.5527303391705
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
8.169368954845686E-002 0.377911358764859 2.07165606064275
1.56121660426739 -1.44322034459249 -2.93787267178482
-0.327405218463627 1.29787709217644 -2.86436632468546
0.263732119152980 6.287452379563989E-002 -0.177453069213632
1.765030229863243E-002 -0.728044984663715 -0.414120842936814
-0.717578423624768 1.72881396753099 1.17166325755832
-1.09327296122404 0.894203465199387 1.89085441408778
-0.387338064058064 -1.94679176311841 -1.44196161361637
0.193294590052158 -1.11796948192246 0.838021109239949
-0.697222777022778 -0.142850117448293 0.282308954908274
0.225635310657442 1.50373253302427 -0.648048103955877
0.868478729325232 -0.493905317092333 2.23119029373950
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
7.79355947439486 -48.5530811361763 -118.378576124777
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.83967252842806 -7.03172451062167 -25.9219069754950
**************************************************
Configuration num. 77
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.438376509028374E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17530348401946 -4.029068811805304E-002 2.138051251258971E-002
5.605416521741484E-014 4.21848126625847 3.742326991453841E-002
1.543756069377874E-014 8.316544946401660E-015 5.30966821850829
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.90241020703908 3.53972043829936 5.24621306895510
1.70665564695839 1.50233108003587 1.14679847197390
3.65596557537487 3.60177557107505 2.48390828524645
1.70197957009315 1.51981168167167 3.74817867888033
0.854632258280548 0.706067611711944 5.13880256138085
2.99193561844823 0.233912395210992 1.10072984970096
0.401706264482636 2.76953069340980 1.21934954425703
2.42949457905681 2.26244506926607 5.19076196699512
0.925195858927378 0.688147240578295 2.44800439930972
2.92347000581552 0.175179426296989 3.78167236628117
0.336558406016212 2.74902640104740 3.81428882150861
2.53005954950249 2.27997803721923 2.40965683746272
==================================================
Total energy (eV)
--------------------------------------------------
-91.7472594530045
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.81313993152434 1.15171420288535 -2.71469728153678
-1.26786827037749 -1.44604018053925 -0.438354679280588
1.76468788478185 0.216141058554043 1.50505565936061
-0.593239868917604 -0.939615989636979 1.86817293390618
-8.926220726744311E-003 -0.862532565057798 -0.533189838127653
9.471345954871851E-002 -1.19742667932371 0.694530265736808
6.683335553630289E-002 0.469436766334063 -0.224494339421404
1.93185001241008 2.10745949635631 -2.10169037881549
-1.04582241568791 -0.673986576945182 0.168901242046567
0.452694471495572 -8.950732257971043E-002 0.341187385919185
0.765433482169691 0.488747717521391 -0.149607672628665
-0.345227687316663 0.762150909549466 1.59419787085689
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
59.1361431526411 11.7662433818874 100.168865021565
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
56.7535926546687 -38.3464487835520 -17.6551841069691
**************************************************
Configuration num. 78
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.438376509028374E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.23770591486959 -7.340797984561359E-002 -7.036788035136843E-002
4.096464426303403E-014 4.23587284138623 -2.867046551652762E-002
1.859861187642252E-014 -2.154140491082249E-014 5.39525171376212
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.78387356662665 3.64652198038205 -2.479427584238968E-002
1.66566233172195 1.36636265482682 1.46882451976708
3.79417609515182 3.45010078948290 2.71577359410933
1.71571667340539 1.39011693900158 4.11282484406424
0.709786455686315 0.666359240496495 8.734730188764445E-002
2.94833051680971 0.127762983248615 1.37798874881147
0.368316065746035 2.79557764875644 1.35940060493736
2.44086746243431 2.16810254051484 9.359533616762616E-002
0.831527761262051 0.585868294141261 2.73801399141075
2.87974627237375 2.102613239419827E-002 4.10156372062869
0.282100856960397 2.79532258624848 4.17653105213104
2.43122916331100 2.24291927451078 2.74993990554818
==================================================
Total energy (eV)
--------------------------------------------------
-91.6333611379546
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.458048914182350 -2.96833061741200 2.01244023329373
-0.518024176923293 1.12180147489848 -2.76273680674474
-0.156005790411364 0.107096132959899 -1.40280283715903
-1.20870642053470 0.362498707015768 1.38231617444179
2.25717447935375 0.988967486286596 -0.609882850976305
-0.378719883567884 -0.521891448886521 0.948977072207311
-0.593824681075779 -0.247584082839933 1.75359496370038
0.269382955201695 0.350257594106339 -0.872731837192415
-0.161360534624682 0.600755316919910 1.68221126547914
-0.607382300056284 1.63392843000799 -0.957913839848893
1.16386402516287 -1.03335384608296 -1.57193338075737
0.391744095221727 -0.408189184734871 0.402122969111623
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-57.1301251010509 -41.0795751903441 -103.484643190182
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
62.5022619440279 15.4204959737779 45.4092403943571
**************************************************
Configuration num. 79
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.438376509028374E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.18705119138868 1.347403455383507E-002 -0.105408273614846
1.040115540855806E-013 4.25230906560577 -3.821477224459049E-002
1.392424168879544E-014 -2.507509587670057E-014 5.35750976730837
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.62970379091258 3.51587806625563 6.188989601186042E-002
1.52823688815516 1.33586029897144 1.34660220850916
3.54970452364213 3.66651767544470 2.67835820766902
1.51890526239166 1.47785436293595 3.97387382961212
0.545050540934232 0.608057236243601 8.251333310829111E-002
2.73354669007647 4.397107890443448E-002 1.38853035661221
0.191486820768175 2.68985739599716 1.44874936165010
2.43405498224987 2.07721883432587 5.065492540064111E-002
0.659341880951277 0.620523125995161 2.72796759687501
2.72006540936452 2.513703057761382E-002 4.11370730826265
0.285879028598225 2.78651135089672 4.06226302256767
2.33336532158908 2.20350546458308 2.61925535125666
==================================================
Total energy (eV)
--------------------------------------------------
-91.6481429236919
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.247817541825950E-002 -0.543342971798267 -2.02537030323225
-1.23625070710404 0.955632806770258 -0.488948896456852
1.56794150282704 -2.65939068821888 0.965417218178854
-0.463322379593205 -0.309723816881636 2.00240680405689
2.07072970111410 0.769518010635349 0.121576239900017
-0.800230813139189 0.456944205476565 -0.248717644869846
0.982922732335224 0.656011058460320 -3.808170906681657E-002
-1.49474141688216 0.988670640312430 -1.30440095430391
-8.016256080713932E-002 -0.128022405827933 0.239098036290965
-0.486564689927586 0.533679279426509 -1.22926893247595
-0.245293174305116 -0.495846000786046 0.549025463604829
0.206786195342321 -0.216555400031669 1.45758133722649
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-49.7123227511640 -51.5550792287878 -18.6520537353660
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-13.8164339219310 17.6046035714853 62.0756569267736
**************************************************
Configuration num. 80
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.438376509028374E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.16586456793988 -2.892900663177271E-002 3.015499823854656E-002
-8.514221917045000E-014 4.19319014547114 3.887936535004319E-002
3.345809834605337E-015 -1.970484951732207E-014 5.46278693626828
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.64381692329436 3.46231272862176 0.132975860904342
1.54891154649067 1.30640990154519 1.42288534858592
3.62272662445281 3.39040131793682 2.83831488518435
1.60464677970082 1.35086242132773 4.10064977100962
0.765498138943827 0.578369946322746 6.543707437675252E-002
2.85177458324782 3.255406860590043E-002 1.51374297720762
0.281304636496385 2.62653491095307 1.56226436236896
2.30632616460949 2.19226553802410 5.43484263295266
0.793249880960043 0.535141494347274 2.82125119666750
2.91851219528325 5.466080870076949E-002 4.09923989169967
0.319901581941932 2.69299672991814 4.14153531751973
2.32952610025919 2.15782861385292 2.70921870019072
==================================================
Total energy (eV)
--------------------------------------------------
-91.6523694281568
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.561960348741434 -0.863651091596863 -0.816571460964355
-0.129972226605088 0.748402519202354 0.187834259851464
0.980904147295479 2.895146768445457E-002 0.955681257970777
-0.764099323512401 0.166318348022027 0.138266823187419
-0.522512272658407 -1.06230315515113 -4.120339163717265E-002
-0.477170847830313 0.926617533295340 -2.60726648498148
0.146098983912142 -0.146874182197865 -3.34459338387352
1.58559511704463 0.213751516501554 2.11080412279377
-0.595155175279504 -0.471290938567398 -0.971349352274125
-1.78192879634743 1.23033174624850 1.77694960490548
-0.204795396236078 -1.12087499462622 0.948972621237920
1.20053861280099 0.348601874556189 1.65758038502287
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
37.6858341024837 3.364642799779616E-003 -134.773836825479
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
23.4260984443540 -15.4092728438885 -13.9726126734077
**************************************************
Configuration num. 81
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.412869528442505E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.15760813542037 1.547533779455513E-002 -7.712712267247862E-002
-2.073905602320982E-013 4.23773367195104 -5.346307213593993E-002
1.468594641826716E-015 -2.820346621461745E-014 5.38073983412802
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.88202549158215 3.36640814935738 5.14741720897033
1.81347305965907 1.16461627177525 1.13376434020646
3.89347284136516 3.31254456390607 2.44484540601435
1.82547303937197 1.23045496100064 3.86718674433796
0.876414529735105 0.442098795504124 5.31502050468090
3.05724981352482 4.15340930245994 1.04828892110113
0.597894958964262 2.60850091459077 1.06889299519659
2.56610330268103 1.92294574610521 5.10956900515160
1.04460334449053 0.427986045912449 2.61620879119116
3.04282097253081 4.19099730370371 3.85773827180423
0.519774174386699 2.52208513603032 3.84647724806265
2.61891558352741 1.97440354225586 2.44027336199962
==================================================
Total energy (eV)
--------------------------------------------------
-91.5196730764346
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.166485474860137 0.146438853070313 -1.44069502183285
-0.488178965055198 0.506998955495249 0.758421660079324
-0.285512511478748 0.752670997725707 -0.361062491501747
-1.44959856193574 -0.976318757664433 -1.17176616138509
0.779975180108014 -0.195460360457791 -1.86567021500949
-0.356916201440280 -0.731000046392385 1.87730564194437
-0.246136812716484 -1.31883386492410 2.70983686457158
2.38951514060866 3.11055715389522 2.62767080488774
-2.02292651792408 -1.34979440510310 -2.02997039650979
0.628244268344705 -1.81425164816000 -1.49603237792909
7.704524949932670E-002 0.238621413051107 0.169369655345920
1.14356916327314 1.62625407774020 0.221308390927371
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
49.6626624706147 12.6946566098001 4.15363209005200
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
8.55132816763994 50.5768373747193 87.2047572944493
**************************************************
Configuration num. 82
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.412869528442505E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.24072953310783 2.001910355064912E-003 0.135784679872467
-9.753193601961748E-014 4.21289159643215 6.743436744904689E-002
2.324370945665385E-015 -1.277915712861466E-014 5.41143009374354
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.397457070217425 3.41320139264345 4.93142126186405
2.35271176752843 1.37204185010919 0.911469418437786
0.211442373554772 3.39189866402307 2.11636719996561
2.37268022913301 1.31201545490688 3.61800244958395
1.51929959196221 0.466435915422932 4.92555770911013
3.63334919762268 4.20002955191313 0.992284652304462
1.01792601410713 2.52094698655232 0.877822927320349
3.06760278550989 2.11353932361901 5.00152945075764
1.59871329295110 0.461224684776384 2.15668297090377
3.66362608402943 7.566513883341854E-003 3.62570918211266
1.00286143983365 2.55552261632925 3.54579506655990
3.09853308830155 2.18507946919036 2.24313430281668
==================================================
Total energy (eV)
--------------------------------------------------
-91.6912340197878
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.07590831459581 0.754419600543728 -1.52385648455560
0.111390612265130 -2.02440854771155 3.515487699515200E-002
-0.564874571201621 1.08575644711111 3.21869553739751
-2.385201612233100E-002 -0.939249180003654 -0.835687340632186
0.574288114898173 0.214107134506981 -0.127135763380106
1.06363208232696 0.249749158691049 -1.16251836140968
-0.232112300595547 0.538741110876888 -0.662948743463413
1.55659301307793 0.876845077424339 -0.657248855956710
-1.06096984267138 -0.330999211352514 0.960563450661380
0.344724242459265 0.185116442030293 -0.298100123209294
0.462699396490516 -0.263879194137354 0.178119155762927
0.836833173289022 -0.361652591302431 0.881267887315150
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-52.6074567170953 -51.3272650328609 -100.067522839644
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
28.2009333191543 -45.8083043453482 -86.9772445828975
**************************************************
Configuration num. 83
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.412869528442505E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17967565960358 -3.217589529398124E-002 3.407820010452692E-002
-1.598366576028084E-013 4.27589416685783 2.511616147140490E-002
3.110365730221788E-015 5.523870184686843E-016 5.36623562214020
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.155637969473778 3.67192444706717 4.99544782532188
2.35519697742618 1.60075316798541 1.01683518529803
0.247782797091684 3.66667961864511 2.32811691168515
2.25830489050481 1.47678613023209 3.57587613565544
1.46110600431246 0.678314991752726 4.92970503693467
3.45523107011795 7.207040909402693E-002 0.975986134525890
1.06505859525477 2.87986253027262 1.01287454121660
3.19166789629899 2.26753692121787 4.99649345968892
1.35919150161370 0.857684313938239 2.25425434061699
3.46421404722535 0.108429043962312 3.58263018362898
1.03794205285983 2.88034790534709 3.65866099956875
3.24928922693631 2.25525007409057 2.40122509860764
==================================================
Total energy (eV)
--------------------------------------------------
-91.7598349175814
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.661154693524710 0.180323560574171 -0.390870365248668
-0.579766047470289 -1.11399093896868 -2.05590328289508
-0.785897084934799 0.365270272973336 -0.417939792816266
0.319351962504487 0.172436604468765 2.94234692446611
-0.302645961980268 0.973166575219412 0.674873661158964
0.755521894979855 0.740984955393235 0.296362732963446
0.296516376416094 0.386213029954825 -0.804211343459935
-0.819442886878105 -0.310914279419621 0.380593183031644
0.603705201477638 -1.39761667167352 0.162627857539693
0.681315911365095 0.143114900639032 0.946653506177539
0.741043862190962 0.134237164127289 -8.534246313592047E-003
-1.56743125385623 -0.262716928843604 -1.73102060994189
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-101.995830109874 -91.2401142014238 -45.3150138656972
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
27.6858852768959 -11.2757995692149 -28.0332961100103
**************************************************
Configuration num. 84
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.412869528442505E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17805419596922 -2.617520739798450E-002 2.527992480707166E-002
-1.602876606243616E-013 4.28279624542221 1.394762394628644E-002
3.062809227988738E-015 4.253310062775435E-016 5.38520944903028
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.197940229223682 3.68079513438324 4.99761575018488
2.19527274196848 1.63374469983382 0.857556530798948
0.189273061721287 3.71544855583515 2.31315170102974
2.35442927107009 1.43440810955468 3.63207657635778
1.51037363201703 0.833532064148826 4.93342269756604
3.50060614015626 0.108533164652526 0.936119225137083
1.12127028583469 2.98408881211963 0.932783610371801
3.15334041985016 2.29715624541599 4.98065112767105
1.31746332063388 0.827904874842767 2.30008939324857
3.49370164549920 9.742394588072908E-002 3.65668579501996
1.05969590053139 3.00343045444952 3.61992006123550
3.11626267942018 2.20409749861417 2.27482691171034
==================================================
Total energy (eV)
--------------------------------------------------
-91.6715731522754
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.190798155441148 -0.115181775367097 -0.538532230824278
1.24738864091093 -0.781243920988179 3.11588727363502
9.072540106972732E-002 -0.177575222762948 -0.850397600950051
-0.185754875043642 1.40806148006291 -2.02876106427864
-2.90760255135991 -1.86612793472522 0.831532887849614
0.220595016319227 0.337284650559616 9.540220845713764E-002
-0.924217891801941 -0.208321858261853 -0.138380149316884
0.985680675467372 0.459199021778673 -0.396867230317111
0.939317275439236 -0.255469100009926 -0.716051290113576
-0.558009597384725 0.986044959660314 1.904195804079315E-002
0.333590371831487 -1.17180758950135 0.657708368456834
0.942286866188484 1.39539110948409 -5.227753615130118E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-2.01755831208676 -20.4421284685623 -90.8288750691151
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.551519462483554 -9.19266118708409 -27.6559034128507
**************************************************
Configuration num. 85
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.412869528442505E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17956989415825 -1.819431706400710E-002 7.999224940631447E-003
-1.593236700549105E-013 4.28015650125052 7.919431485955220E-003
3.071046208393798E-015 2.595931442302261E-015 5.39969751947886
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.156769124263147 3.71689490888632 4.98512542269049
2.19041942474272 1.60317661377420 0.864108583627129
0.148006106608777 3.67374380658239 2.29262360387828
2.33859319199555 1.50293579223617 3.53394012574451
1.33119490627438 0.699344573310702 4.96630835639394
3.49407357563667 0.167266494343928 0.959545731496820
1.06895227646758 2.98504113450598 0.892170985999086
3.19870896510717 2.24774981129113 4.99274512037779
1.40432327664619 0.802660236283797 2.29809244875076
3.45069051344281 9.809210502365863E-002 3.62964799032895
1.14536704404269 3.02681764923504 3.66042234927224
3.12367560240674 2.32422647629689 2.24035658752529
==================================================
Total energy (eV)
--------------------------------------------------
-91.6801278454245
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.309967070580844 -0.522762809809795 0.119911700631256
0.155850043646302 -1.15685739047963 0.368842473611320
1.03298020634574 0.267040940750469 -0.289206546817422
-1.14976521211966 0.342310913988281 2.38998679256157
2.27185146866513 3.05829083313250 3.814681413514665E-002
-0.352754370355792 7.185291732539435E-002 -0.366063064073685
-8.013616730425557E-002 -1.27428941309863 0.998989261403653
-1.00730927505569 -2.268214352925119E-003 -0.962169868150976
-0.402135120182366 0.107968614981449 -1.18689770958387
4.143401242040722E-002 0.955860944180381 -0.228506730122979
-1.35941547739632 -1.68476005494376 -1.04872660453104
0.537223778560075 -0.153965805561880 0.166438532495444
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-102.743549338090 -85.8510075333067 -109.773546354981
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.1351471024702 -10.0292657166825 -6.00558786071560
**************************************************
Configuration num. 86
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.386680282584798E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.19372156041075 0.100899813808904 1.458621525758974E-002
-2.627071770443639E-013 4.16542212221615 -6.497786185057547E-002
6.666265287382537E-016 -1.550980210645713E-014 5.41568234768220
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.180387355325346 3.45369380902695 4.83744970892549
2.29597491790309 1.37431841333703 0.844493925587422
0.141187582824272 3.41666286989018 2.17836282649913
2.29732439266001 1.41119458319136 3.49396477886253
1.43012045984160 0.582854129781935 4.85917706360302
3.59284473941463 0.244433540598168 0.845342956832800
0.956427000628783 2.67743776620442 0.774212151439934
3.00510584666045 2.25208653126478 4.89533619663722
1.62284981936521 0.402977938768730 2.17302247186815
3.61236526572199 0.225766993470149 3.64064529856131
0.940560149550490 2.57040152294991 3.52697389769792
3.02829832441601 2.38705706843995 2.18497380808753
==================================================
Total energy (eV)
--------------------------------------------------
-91.7421086468721
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.371173194957206 -0.273134522063885 1.31225925884560
-1.10759844588149 0.733609073368424 -1.78895507299010
1.11003186443156 0.538214841089772 -1.08236286307368
-0.773068271896846 -0.142040073227066 2.00994199566512
0.967335930307589 -0.308142994404627 0.607882920792533
0.538582910483639 -0.406269166214932 0.738013880991675
0.107406823214107 -1.39207441609254 1.22741515504680
0.953868305507114 0.805337468180882 -0.343838744890948
-0.976201416883001 2.48839092284076 0.673639139345223
-0.266780888719507 -1.445429856261075E-002 -2.21208765174225
-0.319999413809220 0.408837922195734 -1.08896598998278
-0.609754507183553 -2.42324233340852 -4.702897555971999E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
21.3598229432100 -43.0383449764598 -86.6476911307828
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-86.9680863083931 29.0451235056504 -4.24817002729634
**************************************************
Configuration num. 87
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.386680282584798E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.12539384608175 9.974340854387000E-002 2.027049773261276E-002
-3.200227559277119E-013 4.17196287465518 3.194056496083757E-002
1.775506844774821E-014 -2.901229089764585E-014 5.40274867807094
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.321872974183436 3.66128840486419 5.25154892790752
2.35379445355011 1.60775765311645 1.33838055399085
0.315345846035255 3.62169409370046 2.58839870449171
2.35467439820587 1.62189308746089 3.92162057712598
1.48776120802786 0.792773713523232 5.18854393143809
3.62519369722753 0.361836842060559 1.18142114744537
1.19291524629087 2.91858717500690 1.25453338955590
3.31734851125042 2.41604396251111 5.24614617405865
1.48319002284917 0.846193940064026 2.55898131075305
3.53962255921720 0.317670759695193 3.86516724502187
1.19691631666018 2.89533293561846 3.95210282217742
3.20619171305383 2.39097754043948 2.60435950579674
==================================================
Total energy (eV)
--------------------------------------------------
-91.8732624262193
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.524432296001224 8.643780248040496E-003 0.397161102052846
0.928225258736583 8.736038080059828E-002 -3.99894059568233
-0.446513161419361 0.616370862158999 -0.436265696491651
0.796913328037039 -0.405536784129734 1.62757880286415
1.25033358109310 1.03443957314609 1.43865637617396
-0.652244898706406 -0.335219926977980 1.00983851746810
-0.198169324083005 -0.247281031314699 -0.356592760228804
-2.04432066829298 -0.944120429411921 0.836825252545222
0.144743257290203 -0.575628902139418 0.565205859518955
0.956634604508132 -0.429200860931865 0.263652864824757
-0.792690843284780 0.616990719993363 -1.09446179355046
0.578701592375132 0.572329699846680 -0.258458171242636
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
20.2269990986842 57.8926585142844 -1.56895867291506
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-75.4498289167833 -23.3246803226573 -29.1531234310803
**************************************************
Configuration num. 88
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.386680282584798E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.13676720019227 0.153574037129911 -5.508887177708111E-002
-2.760323994040698E-013 4.32093975458541 -2.151899432860323E-002
2.284765891473445E-014 -2.632073741552692E-014 5.28078363089120
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.361753391235765 3.91188263808711 5.07511607524246
2.37558340495135 1.76544716692298 1.13928210758625
0.291433841457881 3.69115326343770 2.45421216039070
2.46965019923664 1.69454105131724 3.74348320232951
1.59125954520612 0.939086544825073 5.08638264859324
3.68357177495573 0.390008828285105 1.05128086192317
1.21888540240161 3.10509617026808 1.09859317136049
3.25578740419088 2.59675605130771 4.96001877754046
1.58181750298140 0.972719304602241 2.44963836745058
3.59561258003704 0.405612549608602 3.65523054764991
1.21504587203220 3.17971204728158 3.79232751256871
3.23883382282372 2.57852726701060 2.38668004904635
==================================================
Total energy (eV)
--------------------------------------------------
-91.7213155677309
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.445507378558736 -0.911190374628946 -0.797562568129305
0.412964988237917 -0.274300792242612 -1.82364057266663
0.361225011616363 1.48022864222654 -0.929907663556827
-1.13950199086246 0.969508306504866 0.264092366735287
-0.193467717811760 0.301180588524812 -0.187964858754483
-1.55416293802121 1.41708884220296 1.44004960300725
-2.325746486821471E-002 -0.686244044091456 0.454614596267941
0.246730728815293 -0.670905428296532 1.74097031484114
-0.251278688979975 0.102017184465232 -0.301281461703292
0.786048000002842 0.123609087984376 1.10473976058218
0.281708396532559 -1.68473266625838 -1.14826713555031
0.635568651113717 -0.222350980754040 0.189038230209180
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
77.8282899093877 -50.4126143632351 75.5407755066568
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-118.207986100574 25.9879963580277 29.4299592347176
**************************************************
Configuration num. 89
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.386680282584798E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.14642839997307 0.155812421949385 -6.692127457311227E-002
-2.757516386572701E-013 4.32182955685601 -1.045967751008448E-003
2.301696139519306E-014 -2.758867571143910E-014 5.29137026722567
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.328710466103150 3.87096113384039 5.11314802509284
2.38478674492220 1.76410528545288 1.10997717923608
0.283081920479556 3.69716072989871 2.46558555566602
2.47207502390027 1.72421475211865 3.77561693876280
1.59528300281822 0.972695851379252 5.04767590062893
3.64784712982637 0.420814052929360 1.14289572567245
1.18917484054319 3.10267890334556 1.09503656836044
3.31030708783577 2.54245021280435 5.11048139865957
1.59446973965744 1.00071356130213 2.45940711241573
3.61454894454667 0.423337385105765 3.77522323869450
1.27847506569418 3.14781214495157 3.79392131472634
3.28838594725813 2.55238803991572 2.48749680194612
==================================================
Total energy (eV)
--------------------------------------------------
-91.9323425025705
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.693101328570685 -0.217818750442390 1.818634589656172E-002
0.323986478484867 -0.427056382256192 0.431174768939134
0.699153989925389 1.41425600390425 0.882027723019190
-1.02948467068188 0.619113331253407 -0.135258777901399
-0.692937681970905 -0.477988306666609 1.41441927806666
-0.186964604501951 6.121446468045134E-002 -0.700224775484605
0.642784754687839 -0.397884437483060 1.01659635129241
-0.172967052235161 0.309486031097326 -0.259716866906546
-0.291964281130829 -0.307247844393262 -0.437527729745022
0.920546592614106 -0.800073225320592 -0.816735096793196
-1.18312691596740 -0.236680975218913 -0.252671699572280
0.289179623646216 0.377601656106802 -1.16131290442139
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
20.9355428827990 -71.1586955774048 37.3377955761917
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-94.8558530794972 -6.64735250570426 36.6718726660389
**************************************************
Configuration num. 90
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.386680282584798E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.15152225244617 0.139222624330360 -7.096178017239610E-002
-2.785252588646400E-013 4.32380350527506 1.976139916979596E-002
2.317539330032253E-014 -2.561695926469642E-014 5.29713274814179
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.336252187055016 3.88082103396445 5.16703689117813
2.48599660825873 1.71131380948239 1.13835562213843
0.307001937725103 3.73990267758704 2.43492153952360
2.40425437799355 1.76394772766575 3.79240729142615
1.64941159002242 0.975013349590411 5.13185523424145
3.60795266632507 0.367897890619829 1.09566658905088
1.22811968645481 3.08368119246583 1.16203558996222
3.41723475176200 2.49052236565604 5.13168893267861
1.57351411644443 1.01083101040124 2.43355864654838
3.72219132782577 0.423418276361045 3.74425425948976
1.31171581975303 3.15579283091511 3.79618769433382
3.31950307748398 2.58152235600754 2.36975384206273
==================================================
Total energy (eV)
--------------------------------------------------
-91.7281463379059
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.45019647107591 -1.27337062337620 -1.13326897999275
-0.614063223203305 1.02129975701204 -0.237432662371797
1.13547936794275 0.757513107222751 2.31640827627068
0.856750584945328 0.176526600819037 -0.479890990702375
-1.12466910991342 -0.720677569678376 -0.407483663796951
0.803266175788702 0.177509404143424 0.102589726648954
0.257363441732411 0.665411946300477 -0.796459947395183
-1.22704510306268 0.606009244274830 -1.18996707858388
0.499059407631653 -0.465381050275175 0.564101223865551
-0.982433778890299 0.121196411766123 -0.705661085769717
-0.836962905600268 -0.364009356148806 0.183276386266900
-0.215709913949762 -0.751598271655962 1.78225519427395
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-10.7044739928814 -80.6448439702543 41.4578599173497
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-92.9256352036888 -16.6227774733636 37.9196453847274
**************************************************
Configuration num. 91
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.341584241802098E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.10888483467614 -0.103953287756809 -5.184286695774677E-002
-2.631236237382111E-013 4.29273812310720 3.979682579341449E-003
2.053206571520837E-014 -2.783077953530575E-014 5.31152570775300
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.562757358252530 3.85845188265787 5.10410384381524
2.69841981211490 1.49915397276536 1.10167929528186
0.534892301163004 3.69950730507740 2.40671150601260
2.49972079153252 1.57861906998234 3.71167449856972
1.82560947827812 0.842594119678847 5.02272312365775
3.83426577357447 0.186155380750884 1.08233633911817
1.43043321318269 2.98257921719862 1.09137362791279
3.48106194295082 2.31226333317127 5.11638339774880
1.71029814003243 0.900148065828307 2.31458346493822
3.85804801417319 0.250220414103621 3.70116190152077
1.50423259506083 3.10661236893519 3.75007925965665
3.42364644645960 2.30444399911814 2.39462873913827
==================================================
Total energy (eV)
--------------------------------------------------
-91.5431989982571
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.198306532692309 -1.59889379656667 -0.641376063299252
-0.673543301865730 1.49998711548810 -1.98126255661453
0.595463920117139 0.799222473496877 0.814852851031902
2.24131445991645 1.45598799222074 -0.104544868137566
-1.84548852609558 -1.14389676182579 1.68872382091931
-0.140703268752443 -0.425923106730688 -0.417368497124591
-0.769033984514890 0.925950213449453 -0.164519608439659
0.542677536209569 1.01788804845137 -1.63774415144658
-0.323973703280840 -1.49102724218275 1.89949836089584
-0.176277182388399 -1.06994519089959 -0.196436928509675
-1.24856471893567 -1.33205134700048 -0.234554813537251
1.59933489604512 1.34064474053375 0.973259855054669
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
79.0831523166593 -27.9721217821398 63.0854995160006
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
93.9175428245838 -9.33369566290407 11.3504754574451
**************************************************
Configuration num. 92
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.341584241802098E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.27037546266142 1.126121267741083E-002 5.645219940215090E-002
-3.909643258142857E-013 4.21964886073264 -6.962226971164084E-002
2.058533705938299E-014 1.525853226479074E-014 5.31370235951269
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.609517044727217 3.77536079777009 5.15592644111552
2.75409942051810 1.71001638262073 1.19407108692172
0.577413779775345 3.89258046830228 2.49369769112378
2.79017051858638 1.54557145713810 3.89486917455815
1.87514654031503 0.927102913823962 5.21799886064884
4.06774929272762 0.493166281344993 1.21384788594107
1.31553830435568 3.04499021195152 1.21136122570071
3.52981645919637 2.59131353065694 5.18283427770753
1.89214243720795 0.895256101392435 2.55390528037015
4.03497907762011 0.406828787864871 3.91916840502084
1.35548954688206 3.06618560773360 3.80311622517109
3.52715951176504 2.45991077407873 2.53522380715403
==================================================
Total energy (eV)
--------------------------------------------------
-91.8157286988826
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.488024874946430 0.130372724393705 -0.413803699657760
-0.392554580278019 0.729233337249767 1.04053274759832
0.410898787821930 -1.32201357303477 -0.525007803579625
-0.734917835956927 3.08684555561521 -1.19585879354563
0.530563342651844 -0.168885534941030 -0.169995640087252
-0.699174248988653 -0.439121712393907 0.561166412705093
1.78577725265335 -1.25328275427413 -0.731375153826612
-0.910779366889069 -1.26001341300258 0.108638049809155
-3.279184411974129E-002 -0.211576296370108 -0.237326715119384
-0.552344585598910 0.584571328830574 0.467167631083888
0.975921199775175 -1.04791349852909 0.616695385986726
0.106519747778802 1.15781484734589 0.481512060395661
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-27.1403920421103 -0.829172341902932 16.4047376005754
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-58.4405386392857 51.6086667491175 -37.2169985861243
**************************************************
Configuration num. 93
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.341584241802098E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30459191640774 0.150050139313159 -1.386873419201444E-002
-4.643621299253131E-013 4.18321674718142 8.863015355889733E-002
1.046142637211024E-014 2.374170790458000E-015 5.30518994878371
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.813069349610545 3.81585343983172 4.98717137251077
3.00685313548524 1.69999728676795 0.969378779519615
0.845448920981610 3.78058983283337 2.37159103027120
2.94402624265344 1.70815506787595 3.59168490019370
2.13364374130799 0.827430145891466 4.92252855316069
1.471346658782790E-002 0.453763759308733 0.940730888768741
1.42091850562860 2.83719702914090 1.05000977528857
3.67848704522302 2.59709716425131 4.98055352465131
2.15822815929386 0.774350252126112 2.35176683636521
4.30219825879805 0.534169042984128 3.55174111433181
1.53476721461900 2.85560418303622 3.67192968773332
3.63498403936825 2.51237775678241 2.33757960043285
==================================================
Total energy (eV)
--------------------------------------------------
-91.6990422682984
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
9.590652619076417E-002 -1.55158602993384 0.801214615361543
-2.03374377012194 0.312065003383359 1.424296774490111E-002
-6.920938702877100E-002 -0.544797438985749 -0.667154306367303
-1.09664438011840 -0.160186884498805 2.13437014106422
0.555265838835755 -6.961397735139108E-002 0.623451027004472
0.420566728802441 -1.49228545069189 0.348472958737107
1.52879967419924 0.660876833131160 -0.754567246647846
-0.184961639921150 0.214120416202329 -0.761787799521097
-7.130992784492850E-002 3.818896804096542E-002 -1.62727291155997
-1.969217652339671E-002 -0.344922989159900 0.899880951500034
-0.362252598069969 0.739013327065716 0.140013767057300
1.23994006686583 2.19135602518316 -1.15111162516487
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-50.9628420866649 -22.9807860246106 27.0201337990738
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-88.4364628379232 -59.4824700935978 -1.90442499192841
**************************************************
Configuration num. 94
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.341584241802098E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.22098675452161 -0.142738771710784 2.024229726287465E-002
-7.955787556100214E-013 4.23663041354614 2.995069974491145E-002
1.183667222314828E-014 -4.393074816558844E-015 5.36379257596008
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.13495103496532 -1.324323704727942E-002 5.21762406379141
3.21064876177247 2.12398469010587 1.17163125331998
1.22457738792887 4.18414881236136 2.50820970807359
3.31840132129344 1.98815153039633 3.85719915522256
2.62360977045995 1.13455182981460 5.21101223401057
0.482587386718962 0.814679019103919 1.21757280394329
2.00421720142601 3.30119892391328 1.18292478501961
4.17918820184875 2.75472617179763 5.27193918148086
2.52311658220219 1.16106221097143 2.61687036381359
0.394635372109311 0.772000480111265 3.88611039167929
1.98894771494820 3.31805482215553 3.87841382963167
4.16391152174062 2.76869637117928 2.49325303072291
==================================================
Total energy (eV)
--------------------------------------------------
-91.8068472964660
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.27230006708568 -0.439449261970695 -0.988021127628949
1.15660860020694 -1.94548390877578 0.841948039594732
-0.103882467176634 -0.101001305990633 2.11837062645465
0.647480784835281 0.251252310240136 0.860355064770653
-1.65379850698787 0.257267292455966 0.742702664873644
-0.458624039482022 -0.176998116450203 -0.671628315477836
-7.622083475417771E-003 0.697997954298798 0.181344707971838
-0.594135943289083 0.733578562514549 -1.01985425333335
2.684298387686378E-002 0.449293843021038 -2.39716277141377
6.270264948644404E-002 0.386694520512651 -0.746835973052613
0.477232267408444 -0.247714903687244 0.161658562405970
-0.835442702513830 0.161172878384257 0.910550731124008
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-16.1735770634725 -59.6847632898751 -44.7724591582894
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
73.9685345112701 -19.3311619260867 -7.02352881432459
**************************************************
Configuration num. 95
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.341584241802098E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.22963952403965 -0.114646112104827 5.620205200534953E-002
-8.785084741265806E-013 4.14432759301733 6.697562029741949E-002
1.791951216150329E-015 -4.293528056118762E-014 5.43038468102651
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.12979517757085 5.876458364916912E-002 0.137247208915441
3.27511450063832 1.91609228738608 1.60588921447825
1.21929573112540 4.08592720211880 2.83883210060009
3.23089956278629 2.09970855193435 4.35640812895198
2.44909815059966 1.18445143003252 0.240794603404040
0.375305661229525 0.784175249719972 1.47961121999208
2.06133395976168 3.30883319682557 1.51260002383542
4.05361165764277 2.86887555743742 0.291484987890462
2.42973758204701 1.21216417889925 2.87661394847965
0.277379482317584 0.829797787763839 4.20586622567414
1.85025855886045 3.17253621851127 4.29282376674417
4.09486592435871 2.71557820085817 3.06149833146468
==================================================
Total energy (eV)
--------------------------------------------------
-91.4046807654281
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.143311370075054 -1.52925561672662 -1.71208332172687
0.742396697354759 1.64148048563901 -0.165535934274452
-1.07019537785563 -0.229114370459604 2.31640962601234
0.365371169851732 -1.51600924138815 -7.907545406152586E-003
0.614743677008763 0.617745849678864 -1.13288543001258
-0.906954304911383 0.857967745659273 1.05937310334230
-1.56177287722308 -0.137806012483065 1.27416049500567
-0.321117271658870 -1.60711339665114 -2.162791791489624E-002
-0.355925296089765 -0.943096009828581 1.05288418275295
1.20234196449085 -0.675053359242544 0.669912684003489
0.999582977802077 1.91264605934717 -0.156991454467190
0.440286728061643 1.60943130837153 -3.17887050254757
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-49.2962131580399 1.61502460031393 -73.9323451751344
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
94.3751663807188 -40.6398973643078 -51.7969631520803
**************************************************
Configuration num. 96
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.325177326534828E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.21235846835362 5.940958310646716E-002 0.102313314942122
-8.359176204766909E-013 4.19888425173997 6.703868312155287E-002
-9.181288020084180E-016 -5.229521890832669E-014 5.34296171446555
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.22785265958654 2.596536130910994E-002 5.22272607202687
3.26744580740766 2.29434089358875 1.25101543197040
1.16941020758599 6.435907465518811E-002 2.46724875237892
3.34153070506951 2.21395499858011 3.88706426759290
2.60639663220081 1.47131315059406 5.15997872260972
0.358645592301318 0.890527963536241 1.08271240264847
2.07465659913727 3.54828982190321 1.20781937446288
4.16201737948723 3.11035249658659 5.26463371234247
2.48726059797497 1.43274420942557 2.54313440706797
0.397781190969810 1.07350598045928 3.76030436720906
2.05165686284519 3.52652169602861 3.93637395157558
4.05988218073603 3.04172632246175 2.58877497624544
==================================================
Total energy (eV)
--------------------------------------------------
-91.3879365609782
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.17862279546898 2.42328794901758 -3.32115315776807
1.12809714654878 -1.76530510103513 -1.71736820469200
-0.326751371590195 2.14466783976309 1.74471061312610
-0.558808156035416 0.684122233399733 0.374762435880225
-2.47483350130341 -1.42101439625828 2.38991769502561
1.03372198167677 -4.246451709155179E-002 1.39845579331572
-0.470251740173620 -0.401683593996582 1.33249172027367
-0.140964159621624 -5.229153998625355E-002 0.419077160653829
-0.457138124890532 -0.326359997101718 -0.907184308155275
2.36500685136192 -3.89009642345096 0.154189571375619
-0.912852326574180 0.462410320238933 -1.24941761926002
2.00526139074417 2.19224443424438 -0.615582051434376
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
25.3307761577890 11.8156559336476 48.2642003766430
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-44.5528446758735 -63.0565971322574 -62.9580874587813
**************************************************
Configuration num. 97
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.325177326534828E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.20716435848746 -0.169457470767583 -5.490963634790961E-002
-9.088764016479547E-013 4.09793757786013 2.482261163607082E-002
-1.136207412499196E-015 -4.432593626925313E-014 5.47198065246773
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.19346552232977 3.581725275146902E-002 5.36291327908858
3.26310720368888 1.94158534663861 1.20167899275825
1.18995544213180 7.163763807210721E-002 2.64243977814220
3.41319576309819 1.92513507868680 3.90364079802880
2.51112752694828 1.18900917408193 5.29106703386979
0.499955757644288 0.918118036089428 1.23573787653203
1.92545002919316 3.14486719761586 1.28153752847838
3.98971225818149 2.78806603825930 5.32517663247130
2.62436535135379 1.05285493264792 2.58694929498265
0.486636491571870 0.912563925872797 4.02898887443141
1.86977924485652 3.22621964381064 4.02109366699380
4.08313068173593 2.85827600785361 2.65400960344008
==================================================
Total energy (eV)
--------------------------------------------------
-91.4990982410336
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.649219655105223 -1.99406977583086 -0.128141813753147
0.232068540247610 1.30587713280436 -0.296446450023662
0.828881102253377 -2.17080780006703 -4.048963365649740E-002
-1.58498510328854 0.989598480914262 2.07924584082846
0.298110061913309 -1.29230067325538 0.563577374926901
-1.00646989009932 2.127098861831302E-002 0.871074857988111
-2.619661658167461E-002 1.31226307802909 -3.045887647301354E-002
1.57063379609584 1.12182861857732 0.243523202608396
2.911178409798468E-002 1.24376155585420 -1.586061352544249E-002
-1.11883280550685 0.776460712134930 -0.868468466100391
1.26126646331625 -9.541752106513665E-002 -0.647208819610547
-1.14654101781215 -1.21571323918761 -1.73543409738715
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
46.5697095038463 39.2144201261813 -142.716929291209
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
127.644341513871 -13.4313226505090 40.0140732957808
**************************************************
Configuration num. 98
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.15980218000000 -0.116691110000000 -0.103988450000000
0.000000000000000E+000 4.06118758000000 0.110319130000000
0.000000000000000E+000 0.000000000000000E+000 5.45627254000000
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.22932924146844 2.920213704422695E-002 -8.381081468762223E-004
3.22075599807828 2.02168415890270 1.31223832479206
1.22355630960105 4.349705319003768E-002 2.70313129814371
3.31927912399664 2.00065616368349 4.00748144597477
2.54163364104113 1.22322394596264 5.37074535044827
0.443039439994747 0.902629225680106 1.29249439534142
2.08354295521056 3.29509551222734 1.44693896049134
4.11420371804151 2.82237017767710 5.36614444182848
2.46523750127070 1.18818635706843 2.64737917557606
0.499675937037873 0.940299385815756 4.04389231970966
1.96560557493990 3.20024142358323 4.11725852272783
4.12684103067226 2.82503719831210 2.59250058773262
1.30657086103195 2.07351138754949 2.56559697877187
==================================================
Total energy (eV)
--------------------------------------------------
-88.9839076793755
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-9.257421013537638E-002 0.368596188071650 -1.36885056812843
2.35291405817996 -5.816674925351329E-002 -1.91627748908689
-0.873318343003305 -0.537587967720852 -0.216389932955786
0.557000137387008 0.648450371320394 0.919968028887560
-0.507866881398837 -0.487902752960449 0.491502871965488
-8.631720643596585E-003 -0.574099615186179 0.767518115221082
-0.869333940680211 0.669289860287093 -1.95286220664687
-0.710699111584428 -0.255943784651412 0.512843502094079
4.30089052638771 -0.268755729854071 0.541523210380234
-0.921555504880967 -0.938428528617339 0.424571579734474
0.830756186736467 0.936048799648179 -2.072259090701473E-002
-3.21468684404718 2.995623392790718E-002 1.43540283577195
-0.846084105873891 0.469735820724575 0.378299400830369
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
224.571687059232 202.294983776530 69.4539908933639
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
71.4035953051440 -59.6249926068387 47.2206368534755
**************************************************
Configuration num. 99
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.16170340469605 -0.116178330237012 -0.105227122206447
-2.328466968820095E-016 4.05966941215263 0.111850358556465
7.380684924519597E-017 3.636004037621182E-017 5.45497117410598
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.23289161644742 4.784875739492570E-002 -6.020675214651187E-003
3.22380394395589 2.01992489957899 1.31028782040876
1.22715665075690 4.427220504902107E-002 2.69271686575205
3.32403763376354 2.00310737304609 4.00672958822282
2.53405403346971 1.20996766866842 5.37013155662708
0.452281508781015 0.913388801567657 1.30432126755826
2.09083061648039 3.28183254217332 1.43587695544826
4.12600250822436 2.82973577973108 5.37531769776869
2.47312202781497 1.17366746590310 2.64710842604593
0.488089629177412 0.914482590073863 4.04852907735048
1.96151931363182 3.18375613821668 4.12220442214516
4.12818738569213 2.82555019642031 2.58949181461725
1.31931599226131 2.06709869307229 2.60674110646892
==================================================
Total energy (eV)
--------------------------------------------------
-89.0446899428157
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.197690098615528 -0.186180191180903 -1.18749505492342
2.39232654707399 -5.815664461536563E-002 -1.86616793478906
-0.878471233398400 -0.894272234079009 -1.494657420773743E-002
0.549862609008815 0.656389561834022 1.02785370109912
4.794657316459333E-002 -5.554498284743778E-002 0.452033248611357
-3.061402060514285E-002 -0.704542515601559 0.506437855794103
-1.18667422608702 0.928286239534299 -1.73023909195651
-1.06300726291277 -0.655980237342851 0.335478650484799
4.39729154172880 -0.135625381891638 0.512038685871057
-0.898877707011128 -0.493311925997137 0.324972636627602
0.898218786699882 1.10857869869993 -0.168358360175641
-3.15969493249594 -6.265554344250036E-002 1.47951637846965
-0.876526856545332 0.557080922667100 0.323867954982587
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
217.363810913733 195.125318831435 70.0518233256047
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
70.2185983687267 -58.4384640147087 47.7966826651977
**************************************************
Configuration num. 100
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.16363387063613 -0.115440012527389 -0.106698203349628
-2.297702352224225E-016 4.05838308669736 0.113740546118217
2.165230288144822E-016 -2.172874975887373E-016 5.45390620603873
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.23418505549978 6.959754459131749E-002 -1.539899546813320E-002
3.23151719494545 2.01368442351704 1.30426825987650
1.22852131190120 4.377190571404262E-002 2.68387450221596
3.33081033198258 2.00645794412417 4.00395200148309
2.53277523351088 1.19428042899684 5.37332365164662
0.461840250303075 0.914795918600011 1.32440816156003
2.09653701978967 3.27151043437361 1.42032702254849
4.13402042659188 2.83510502603528 5.39052377210215
2.49147166098346 1.16311226561750 2.65052718851568
0.477202281855312 0.893823276569614 4.05129897579500
1.96513079917282 3.16629459769763 4.12494179992551
4.12107071174745 2.82827108249622 2.58489000548419
1.28641442019062 2.08692956228588 2.67263074570802
==================================================
Total energy (eV)
--------------------------------------------------
-89.2111597222524
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.231823152028198 -0.891511144358119 -0.763956730970472
2.10616585816700 2.675545186921877E-002 -1.58392199671637
-0.478255132618232 -0.967814131628092 1.966593553458408E-002
0.340381572697381 0.596777648196098 1.09469635584233
0.505386579354751 0.367240961173990 0.264970808013197
-0.101516175230639 -0.604128043466871 6.070192552088899E-002
-1.42958101812610 1.00478396149302 -1.41422745363426
-1.19719742695967 -0.947003386587387 -1.549777280239788E-003
3.91390460570071 -7.607792558847130E-002 0.423428259728149
-0.789138665333596 -0.204598350292332 0.341277769674559
0.747632795184109 1.40719713857496 -0.183720529637907
-2.95333645622420 3.131266058892426E-002 1.60714315530963
-0.438349079751435 0.259473324244437 0.134500447162781
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
210.962419704104 184.517157883394 71.4594494017141
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
69.9358279047048 -57.1150418613076 51.0567586407268
**************************************************
Configuration num. 101
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.16534328535931 -0.115072837209874 -0.108376532888957
3.342411633365490E-018 4.05754047956037 0.115542010984658
1.475562404187833E-016 -8.871310897076637E-016 5.45278266214757
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.23634888623093 8.479538849722026E-002 -2.282639854724643E-002
3.23843799693353 2.00693786551073 1.30029996790875
1.22563987061402 4.117035794281340E-002 2.67442625334850
3.33354377616422 2.01277927589339 4.00268577822498
2.53302069451320 1.18095147560258 5.37465445961455
0.473874676259476 0.909835169932454 1.34543676365050
2.10125174981225 3.26728471224695 1.40095416345225
4.14094816301423 2.83575389930220 5.40711796307013
2.51847741392908 1.15762585658515 2.65658320375716
0.459788451505168 0.881538938582709 4.05523143503944
1.96281851715818 3.15569230170529 4.12334163104948
4.10701277353030 2.82833506058572 2.58240395595006
1.22542960240235 2.12258814900721 2.74740950959590
==================================================
Total energy (eV)
--------------------------------------------------
-89.3507477203061
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.333651835896372 -1.39324074849545 -0.453816427622966
1.73144281681626 6.571282123780051E-002 -1.33064694482356
0.115164080948852 -0.710704016062112 0.128568700565390
8.920514523244097E-002 0.426865338916271 1.11618718435654
0.857307474099358 0.773647598702414 0.132507704987597
-0.260662466325401 -0.357934822958205 -0.414983573551339
-1.56228791435108 0.917603320867303 -1.01931208432502
-1.28693482044356 -1.11534820049905 -0.352043179279955
2.95083786207022 -0.207358208852257 0.304684756715417
-0.499265853646465 -0.154337579758131 0.374341629997369
0.685183615514627 1.63180879304091 -4.480687780092369E-002
-2.71658064182876 0.352839123771734 1.69138374716790
0.227166288431768 -0.228533822598566 -0.125624441847329
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
208.961414388348 175.637235491471 73.7714147053736
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
70.2613507453774 -58.7210056278801 55.5320573527804
**************************************************
Configuration num. 102
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.16717365025969 -0.114238456996729 -0.110158419590180
4.746375188254778E-016 4.05679155987273 0.117537373578958
2.509373674643637E-016 -2.232911151875152E-015 5.45181385537783
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.23647802408926 9.677779668409446E-002 -2.787217811912745E-002
3.24770857593984 2.00265184540493 1.29645892959982
1.22509128234476 3.901923401178620E-002 2.66443709855050
3.33068465732575 2.02018109799119 4.00616430929573
2.53282299872381 1.17191988177055 5.37375983811256
0.495502202906591 0.906695739624954 1.35930072659008
2.09742132063209 3.26551930626151 1.38261325229005
4.14060023660773 2.83438035425922 5.41951571850754
2.54907694622300 1.15109919066470 2.66071358548920
0.439017229650029 0.871087639671221 4.05673671938808
1.95718049389026 3.14512243833214 4.12020470341728
4.09421134755647 2.83220463378128 2.58305958492848
1.16636097973459 2.17116876280139 2.80479967587228
==================================================
Total energy (eV)
--------------------------------------------------
-89.3834882652714
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.435944176462334 -1.77330339373151 -0.340468323551627
1.30922790079975 0.118569508875534 -1.07587357408177
0.643858543863731 -0.473942882498807 0.341325394042826
-8.008940372713863E-002 0.218000883209840 1.00083739976798
1.14019284967274 1.05664265584733 7.199575886417353E-002
-0.641733455677695 -3.749217079877873E-003 -0.776401405469254
-1.42940211046529 0.669696226186502 -0.684349070888614
-1.23735182268686 -1.11902077962644 -0.600095271084538
1.98470065943364 -0.296723186912831 0.189582388120492
-9.575514503791792E-002 -0.139191762610017 0.433622550933091
0.626363018088127 1.87480611361506 0.146286319636436
-2.66216446890071 0.629832834828589 1.63735919786991
0.876367095850706 -0.762037531318845 -0.335088132150967
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
212.546917602514 170.977366523378 79.9741818316503
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
71.3829240635527 -61.9360667459563 60.1184773527361
**************************************************
Configuration num. 103
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.16905778037995 -0.113622440949211 -0.111934234892203
7.050473017159029E-016 4.05573989523124 0.119181720892520
6.372296215481734E-017 -3.128701953991350E-015 5.45060522085671
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.23486356030103 9.857106124461285E-002 5.41697061953815
3.25955062940409 2.00263511656295 1.28732460464163
1.22184557654561 3.420510429215542E-002 2.65557035121419
3.33165635891406 2.02733007554885 4.01086434632274
2.53735518193628 1.16684886008674 5.37276092867240
0.514251814909959 0.904651306202576 1.36530126642525
2.08884522404647 3.26452874446142 1.35495007620549
4.13799496436226 2.82462676726171 -2.164963469328168E-002
2.57913726209994 1.14690594534124 2.66411551114789
0.419686710154950 0.865729522674207 4.06002425658328
1.95439434074605 3.13680233931009 4.11784359528572
4.08006571434789 2.83627135571240 2.59573620342888
1.13791632898865 2.17527884648288 2.82655053134412
==================================================
Total energy (eV)
--------------------------------------------------
-89.4646260092636
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.386903747213419 -1.76764361120949 -0.364339583158628
0.903048073553341 5.748391496278854E-002 -0.602648570347538
1.07915148948341 -0.269619582084901 0.558183140723082
-0.267669335660697 -4.515443100764163E-002 0.832652686473331
1.13011048576695 1.08872700998590 -2.037381962748874E-002
-0.975141336972402 0.205295137200590 -1.03601900570762
-1.14901270408539 0.356852304081375 -0.159404309200838
-1.03465753865030 -0.873800457594002 -0.841637434437276
1.18843260402657 -0.500275805589653 -1.900340306973949E-002
0.359744470833664 -0.281954752785067 0.543544583598915
0.497348635348142 2.07903901828473 0.243918473038192
-2.51189169015307 0.882542707942352 1.31910267879674
1.16615998449538 -0.929827272707045 -0.446843573641585
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
214.616959472242 165.578748858248 81.4279434901996
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
71.8598830779501 -65.7896606454635 62.2230443768335
**************************************************
Configuration num. 104
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17124895498467 -0.112991216105765 -0.113897877474417
4.733649743577033E-016 4.05494630335054 0.120446564474651
2.016541949343601E-016 -4.186257606872727E-015 5.44958951370166
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.23187838133589 9.911227807898719E-002 5.40937569168616
3.27504805633778 2.00220722210684 1.27162024091165
1.21717493367012 2.676507112538727E-002 2.64916842479747
3.33222390709017 2.03004205137170 4.01617676311444
2.54311554497172 1.16467823190026 5.36879160656208
0.535583850763022 0.908893492740074 1.36513605965416
2.07916913505224 3.26814548548150 1.33118065241052
4.12897320934750 2.81403179964932 -2.074587250635422E-002
2.60208958277096 1.14344560974418 2.67321207958487
0.400414943147489 0.862885541764829 4.06438259020091
1.94922404512547 3.13787636948086 4.11619715630316
4.06750113171686 2.84503644779039 2.61289177994277
1.15772464510812 2.14534191657959 2.84488423817076
==================================================
Total energy (eV)
--------------------------------------------------
-89.5947129352749
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.317257919379345 -1.68591117172076 -0.461397028460694
0.520594246238339 5.672178944937582E-002 0.211893760312485
1.31119700600834 -0.180373972363958 0.713756708071577
-0.363279615205945 -0.137108379705489 0.513869453633987
0.984084995344270 1.01701259433604 -4.143228143371366E-002
-1.35519854727807 0.316492419395875 -1.17390927727640
-0.807779154759030 -5.441466285890527E-002 0.296314289656857
-0.668639912215252 -0.471409906888153 -0.931199641273818
0.728889625772096 -0.653308667649123 -0.456704739964305
0.772078003823137 -0.422917188651025 0.689380448417210
0.458672590085728 2.08629956945171 0.348161313478597
-2.23324878044346 0.870281795577022 0.822726360529334
0.971897658537595 -0.741487568818546 -0.528086131647970
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
212.509085283981 160.993516546376 77.7802213960718
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
72.9877729866776 -68.0437581482967 62.3238959001303
**************************************************
Configuration num. 105
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17361639192698 -0.112131735121992 -0.115478915453341
-2.256463782819673E-016 4.05396724561701 0.121910549567452
4.283334074371328E-016 -4.268461646897896E-015 5.44881716965123
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.22520639325709 9.966727886760894E-002 5.40097980721760
3.29465090198769 2.00100260629824 1.25558120037373
1.21983250388221 2.529916677189408E-002 2.64443117576320
3.33351695474983 2.03992684971625 4.02006291325067
2.55053288705167 1.16391504851962 5.36717730963371
0.544347794241123 0.915281124056562 1.35880948703607
2.06866398567258 3.27144762525625 1.30855339182215
4.12303466725142 2.80490673682693 -2.166546344928536E-002
2.62845898201480 1.13957575699532 2.68218161954957
0.389765981190325 0.862100538180846 4.06891983658028
1.94451049926398 3.15153769732038 4.11198059272749
4.05008793218751 2.85770897025015 2.63772935146079
1.21654622603333 2.08758773852191 2.82185687811456
==================================================
Total energy (eV)
--------------------------------------------------
-89.7659510979024
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.142096440232272 -1.48511937430730 -0.598876203014321
0.165973308986209 7.809182214640847E-002 1.00169241352770
1.13970991525190 -0.227018931605482 0.764515276231458
-0.371119526631271 -0.294145686719618 0.327630768639142
0.744965311523420 0.947429263767244 -0.120152509749780
-1.46454943138487 0.235979408529246 -1.12010942257885
-0.499827413727093 -0.370868404284383 0.757415491738548
-0.330951889694453 -1.848816288986323E-002 -0.993368498099302
0.308802984356171 -0.808096140270712 -0.900196874204673
1.01419780744768 -0.367955207676044 0.766638081393969
0.494685400935680 1.76357390702053 0.401831723475259
-1.45237976857313 0.802550881492940 0.153507337799393
0.396332780659616 -0.256337785905885 -0.436248969931090
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
206.976794388223 160.301722997118 78.2761088523083
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
75.4975255847243 -69.8628454111489 59.6591072950610
**************************************************
Configuration num. 106
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17589862299684 -0.111116490690409 -0.116624649913815
-9.273364704815146E-016 4.05326295178914 0.123368026018664
5.367604385152691E-016 -3.006517617694738E-015 5.44820843685838
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.21296046178202 9.674452314949769E-002 5.39572961811869
3.31230741981101 1.99694103820758 1.24061930693257
1.22835412314690 2.788855076114076E-002 2.64198678348499
3.33425976397686 2.04539256903679 4.02007552333791
2.56230451075595 1.16214141576364 5.37240638925004
0.546809565367896 0.925132071118219 1.35187874933046
2.05839698952997 3.26817883778184 1.29263489480372
4.10924089502630 2.80063068049665 5.42187163855719
2.65529268008800 1.13501526414777 2.68589940213731
0.385722470935682 0.857648673531946 4.07703379539794
1.93504167901469 3.16579592124964 4.10945230821140
4.03143155618417 2.87392364386300 2.66192720505801
1.27236317970939 2.04894776028241 2.77208085795008
==================================================
Total energy (eV)
--------------------------------------------------
-89.8443388929149
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.214228736471484 -1.27682962392844 -0.699069362975090
-0.117577089315411 0.166045355371197 1.68345369260843
0.802521962650584 -0.347117028153050 0.776302426286944
-0.402388700878225 -0.377961891442083 0.328866428279433
0.299756104093507 0.723037827204492 -0.353597903944640
-1.37301453720646 -1.258563622801534E-002 -0.992350529495271
-0.388016789540005 -0.426280326920937 1.04962511767124
0.103644399907128 0.421074470512718 -0.973916568490662
-7.764096951231264E-002 -0.961306731483968 -1.15833306069771
1.09886900075086 -5.288529751518280E-002 0.654575080401097
0.646388451682757 1.31426235695620 0.439565708529347
-0.742059783628487 0.728932491830721 -0.518172044367923
-6.104837372433083E-002 0.103383751720394 -0.231836353176416
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
203.834727421297 161.182222033962 83.4465304651629
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
79.2053529724771 -71.1369234654151 58.9061881260844
**************************************************
Configuration num. 107
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17821177017919 -0.109955314789061 -0.117481540309314
-4.563229516652096E-016 4.05300587864644 0.125121495676194
5.811068166046473E-016 -2.854202209083299E-015 5.44770242229382
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.20206229959613 9.043104815624071E-002 5.38626972299475
3.32771573310389 1.99096258333100 1.22841178220988
1.23899549145046 2.859102814962676E-002 2.63831991618199
3.33396978302518 2.05330278137086 4.02081029470835
2.56927974906426 1.15966796175395 5.37651437003521
0.543023654039030 0.932061851059475 1.34513597910604
2.04791510440258 3.26680408937020 1.28150490555493
4.09161931936083 2.80104137910589 5.41260278906674
2.67968318217002 1.12411819121078 2.68578533301208
0.381984672525062 0.855924823290238 4.07770852715443
1.93025883237397 3.18505168271112 4.10507461918987
4.01313999918977 2.88918877012946 2.68466422329154
1.31957955323599 2.02838626952851 2.74109567586986
==================================================
Total energy (eV)
--------------------------------------------------
-89.8364808386100
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.450712922863844 -0.991337083068766 -0.681012581404140
-0.399129860853013 0.203589714902372 2.25425997985997
0.423571378422658 -0.375775802999925 0.667038403576370
-0.505266899160428 -0.619631114028224 0.241023016102371
-2.556417507722153E-002 0.619380319018299 -0.583620528487088
-1.17653882988233 -0.232453428485590 -0.897409725665964
-0.321713297705256 -0.507912236229671 1.19553230250237
0.553790921777629 0.775862565097619 -0.848674398594948
-0.439147089464908 -0.900303746108677 -1.30092914917321
1.19894149233109 0.207832645941043 0.655109156346987
0.743668910586188 0.817260062425875 0.603909303545197
-0.148284383159784 0.675855030820585 -1.18333538933949
-0.350180179064042 0.330452321460011 -0.114986461416109
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
201.428484813958 164.858943692008 89.0652613307128
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
82.8413819874973 -73.6631798688002 59.9412782643193
**************************************************
Configuration num. 108
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.18050224386463 -0.108924111316505 -0.118021121259047
-6.936781975744275E-016 4.05279710933906 0.126427134457735
4.724892933267418E-016 -4.019270918009291E-015 5.44731863751400
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.19422344448454 8.086667758951407E-002 5.38096482508108
3.33937052649937 1.98372432202936 1.21820879443953
1.24567066993095 2.483364872066863E-002 2.63604900705372
3.32915738553385 2.05943790670776 4.02205667080626
2.57788147744219 1.14944302394320 5.38089590578449
0.538044059477383 0.931744387834006 1.33498556745111
2.03478011677012 3.26431048824067 1.27017598101577
4.07885974675406 2.80119755192162 5.40032813228771
2.70117754240096 1.11421390105069 2.68246844586578
0.381698247435450 0.854029754803909 4.08390310935802
1.93135599528544 3.20248997949318 4.09481483299571
3.99946185369701 2.90388914977755 2.70017027716023
1.34275964862511 2.00256490663567 2.70362251109874
==================================================
Total energy (eV)
--------------------------------------------------
-89.7823559982085
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.546377003126899 -0.660624086223501 -0.791239104417204
-0.569027282792389 0.225368526848044 2.61479892865032
0.112422910084726 -0.174416446852499 0.501699846651921
-0.494763358512243 -0.896909523544067 7.694411877707349E-002
-0.284084400411388 0.679250973474974 -0.805343886622679
-1.01472624404533 -0.353726677491222 -0.754401162711266
-0.138144348654246 -0.714478058264831 1.40292153959272
0.804983887648552 0.959868826633739 -0.609299239199623
-0.711478974818474 -0.794206618844507 -1.36735791760207
1.22651764473629 0.442859228959674 0.530976512765487
0.784057679336253 0.294337668817721 0.834867434206578
0.251910769827770 0.542221759790771 -1.65845388223154
-0.510543399196291 0.452899429869544 3.132298561958333E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
201.697314356522 170.107790425924 95.8069427845444
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
84.3333192216519 -75.7407460066614 62.5749796831670
**************************************************
Configuration num. 109
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.831564653014820E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.19253869209498 -0.103450008722954 -0.117310107040694
-6.842666280926967E-016 4.05459210839455 0.129202597478889
8.281995997834715E-016 -4.948718858621085E-015 5.44830503493844
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.21523868293563 4.349287943286040E-002 5.37471790006870
3.36582627969000 1.96497629032124 1.22332201957933
1.28452798167955 2.914114799119541E-002 2.62548172332110
3.27485931708541 2.09398244165137 4.05015582260713
2.57371105319625 1.14771097602234 5.38791181668945
0.491537349768787 0.895235088083285 1.22136870795874
2.00682145605608 3.23114337435923 1.28214462162613
4.09724801748091 2.82112590914484 5.35902337616689
2.78958553522172 1.06080466937773 2.60093727507704
0.426062422414536 0.880762103136695 4.11300321201520
1.94993366870401 3.30670477282549 4.06554642283388
3.94737568970158 2.98427498288651 2.68094124437456
1.31051286403893 2.07882516642935 2.61456959339202
==================================================
Total energy (eV)
--------------------------------------------------
-89.6226795538246
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.277350811261261 0.435115179990890 -1.25826281969042
3.018879142274191E-003 0.694528213113287 1.69017513737358
-1.59166169450418 1.23475511382953 -0.881518556209509
0.920985231312329 -1.45836639911663 -1.60687564520816
-0.119590876514954 1.18301165854819 -1.19305497028828
0.143220906802292 -0.152353612931902 1.54392491069897
0.246611131094138 -0.568763970991204 0.618114406762310
-0.174048105525015 0.301317103461074 0.367139240282655
-1.98031647084325 0.461984840736662 0.253800101698177
0.490318955809675 1.02369646436215 -0.736016722295019
1.54896657191198 -2.08287254672674 1.90795643539413
1.16396110655009 -0.794667320959279 -0.981138455369508
-0.382749191824385 -0.274892858673748 0.276333860150094
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
174.799795153779 165.065608290462 97.3340408223386
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
60.8149685131307 -68.5385889029904 71.7776576967918
**************************************************
Configuration num. 110
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.802019362448190E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.21727062663902 -8.750813725724046E-002 -0.110095475805291
-2.817179540642582E-015 4.06741771972566 0.131824504044229
1.077228723909896E-015 -1.791410255210515E-015 5.45218117149419
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.22848196604909 4.666853229035271E-002 5.38118880701842
3.40389059449790 1.98926930356082 1.27849995904268
1.25734387455049 1.076162213177377E-002 2.55504933248897
3.30459019155481 2.03720023057035 3.98675263314323
2.49513286072433 1.27154705798652 5.37021354952889
0.487258886600337 0.862407797145792 1.27989764045682
1.97780597627436 3.15086003830732 1.35387406563623
4.05724082725789 2.83373144728979 5.37117635703513
2.71440669792525 1.03298871060879 2.52265114763619
0.484320042629640 0.967584188895448 3.99382480811067
2.00301807190414 3.27171877805750 4.12561658331308
3.98722228245818 2.93939820188601 2.66078567577598
1.29521559147185 1.97158042123954 2.83666197147287
==================================================
Total energy (eV)
--------------------------------------------------
-89.8108716154952
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
8.561238945452446E-002 -0.466901622960896 -1.67176852852102
-1.11685427974850 0.395899791088964 -0.899704567679096
0.136194220444470 -0.614261833918361 2.09551297458202
5.086210735215933E-002 -0.362081945532181 0.580543567048937
0.755856396319548 -1.37027319842198 -0.300186159278763
-0.472259241121070 0.305024747060526 -0.564022408235129
-0.548297839495165 1.30059105793425 -0.606089059357409
1.48280590330882 0.991909507521949 -1.932007460667499E-002
-4.154936256560346E-003 0.416344038096718 1.34229526034595
-0.411121691795088 -1.46205068325310 1.47630974444377
-0.439119433400981 0.507165771030832 -0.637719814453370
0.577632719199170 -0.172409336355908 -0.568130839448247
-0.110141994256868 0.532102514040499 -0.232551926737389
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
117.263105032908 111.337030050461 31.4964073731893
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
55.2754190879777 -62.5882785618554 39.3708248202583
**************************************************
Configuration num. 111
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.802019362448190E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.24574086644937 -7.621084189199039E-002 -0.101979842456808
-1.071118990265423E-014 4.09074172763370 0.134006379670649
2.959165645690620E-015 6.213345803285214E-015 5.45669385086574
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.25924293758733 9.831004277998141E-002 5.27712225538092
3.36417809446662 2.01433158441755 1.25823676651973
1.25935925801287 4.01077344149000 2.67380440454273
3.39403713614889 1.98075803746395 4.03028194425182
2.54961866019475 1.19163927103606 5.40051711101181
0.418117215956587 0.874543427409596 1.26116530075748
1.94003000340825 3.23410971160777 1.28691211632507
4.08427298470371 2.91419696697149 5.38088800464713
2.70279396275807 1.02921905093777 2.59320826575484
0.531866038316396 0.993758268666341 4.05140793417569
2.03978787720430 3.36013119774741 4.06530820738012
4.03529608605544 2.95328823622782 2.67067993533441
1.34711207802051 2.10967919399660 2.68276720968670
==================================================
Total energy (eV)
--------------------------------------------------
-89.9428756236052
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.01126533466803 -1.50318663436415 1.36758510913659
2.642442177401160E-002 0.353668798911331 0.416850215406044
-0.298486375143529 0.572648111754842 0.244313233313777
-0.373552201640289 0.959000535961111 -0.343324617331195
1.31333405500249 1.25331113903881 -0.978529429183599
0.911756607290279 -3.855060344373495E-002 0.161820044375424
1.04615777881548 -0.128212201255626 -0.801314029679460
0.195613207140983 -0.510542506266217 -0.572600672591000
0.219564035110041 1.61355061632299 0.134668063776682
-1.11680999945495 -0.535664938483747 -0.524985008755563
-8.443302253899369E-002 -1.52293468853688 1.15624434039100
-0.845961998621542 -0.682150823479252 -0.320261427826801
2.266483155915320E-002 0.167337890334900 6.161341947293078E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
71.9053398574494 54.0305340710559 12.9428367380699
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
34.8636182186684 -65.7267607888020 39.4790249707602
**************************************************
Configuration num. 112
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.802019362448190E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.26993402568729 -5.423297528236253E-002 -9.876159400769337E-002
-1.240420806641330E-014 4.12359830688658 0.132820103094725
2.092709257574516E-015 1.411603816129240E-015 5.46405471286361
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.29774728459201 6.192817059068820E-002 5.32773834722866
3.34660200601876 2.10263363763045 1.28671907808724
1.23519480337558 4.07968027265031 2.69914070603196
3.42440841052106 2.04376856179043 4.04101985408424
2.64735179436900 1.22259127829327 5.33271991093820
0.481058316026715 0.792125221565299 1.24408841439470
2.05514884346065 3.19320987517656 1.22537495750202
4.18735783090818 2.87387554638840 5.38785195689619
2.71202305004241 1.04567089914518 2.58503956357873
0.471768670256070 0.881371553272670 4.02033637065107
2.01923014168336 3.25895269712442 4.05617061700778
4.04184417852478 2.88930257914205 2.66162985953216
1.29159283925815 2.23405680141586 2.64355233627555
==================================================
Total energy (eV)
--------------------------------------------------
-90.1433389502031
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.293513016137906 -0.934236620315384 -0.680114613161557
0.465272979344249 -1.80196963869038 -1.11618356583699
0.836088807264543 -5.207379589390509E-002 0.745146023962457
-0.617490405280823 -0.452880873460724 -0.346532743020307
-0.731400513794063 -0.750721520155794 0.516657556165536
0.243202428483280 0.443305924176465 0.462776385836813
-0.692868365112212 1.81532868267740 6.120408883436063E-002
0.229310432483190 0.108569832097404 -0.271531165138878
-0.455392271350953 0.820942281257013 -3.658847970606312E-002
0.495380345235715 -0.530928588463665 -0.161851424601747
6.441328672961907E-002 0.477023881627603 1.05964727228096
-6.104292410226370E-002 1.12255030133190 -0.197499848195083
0.517956805738255 -0.265799760020406 -3.710907241219601E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
37.9220131298038 -1.886620300022732E-002 -27.4025250045477
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
23.9591626017694 -62.2849918973048 32.9062542156138
**************************************************
Configuration num. 113
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.853853528991373E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28234607991788 -3.648869139781331E-002 -9.325385367787378E-002
-1.203463304647749E-014 4.13834338670647 0.131120333255476
4.025376360206309E-015 -3.435824283688141E-015 5.46932069117492
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.32666343185417 4.12554736177617 5.45314502810561
3.36120875634204 2.11124540290467 1.30226611778380
1.19494912322756 4.12285692982522 2.75090003673709
3.45657504511044 2.11195827943907 4.03023025858963
2.65661053392484 1.19620712279664 5.36525393388395
0.547329705584266 0.790262082491639 1.25363504479478
2.08729128485574 3.24351437643053 1.29396718154092
4.24155886000839 2.89093815319428 5.46136903594579
2.72219506085236 1.06830504851837 2.61807034806975
0.421856717370670 0.790235920545733 4.00561082635347
2.03257387025385 3.28778263318616 4.06626819240531
4.04975514546802 2.90222423682403 2.63434878222416
1.47662714687789 2.31249278525735 2.55506260940399
==================================================
Total energy (eV)
--------------------------------------------------
-89.8796264345860
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.365529980659411 0.488016197816894 0.861013896890212
7.301406084471723E-002 -2.41057631899334 -1.39509449540662
1.31724206803449 -0.103022903299655 -0.558085111657117
-1.24525163223824 -1.97002299580446 0.835364830181248
0.113946122686168 0.777355273255798 -0.377187857424095
-0.737254915800862 0.777064828210945 0.438923496439557
-0.123759757866488 0.977390058719681 -1.39748591117517
-0.449452537102071 -0.548240414768510 -1.75597571546558
-0.506695130127309 0.840539118328750 4.484792752587988E-002
0.934457609120820 0.572466728945571 0.419599072493925
0.457024309963158 -0.229858986892790 1.49012684539160
0.871941953565736 1.15040104868621 0.991507011983668
-0.314028267875400 -0.321093043857305 0.410318753311131
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
14.0935092448440 -8.06576803011171 -25.5299182348522
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.22653860968675 -58.0524235571715 34.2947251287700
**************************************************
Configuration num. 114
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.947461818244974E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.29901391551321 -3.741730419655638E-003 -7.515467583766061E-002
-5.597897272699698E-014 4.16506948256363 0.128906358897540
4.787689783153065E-015 -3.325298427941030E-015 5.47840650583799
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.31908568255760 4.09488202970492 5.56359508842023
3.38005529111108 2.04376850158257 1.30320881973014
1.14909295244595 7.745916402293546E-002 2.71729125205801
3.44416396687712 2.11213524245212 4.04550837370695
2.67079151691990 1.19773808184533 5.39941676755884
0.517792099797302 0.885638091910664 1.23993502849072
2.09285089411621 3.25918630154239 1.38475341726731
4.21476431204122 2.89055743637293 5.32590887816471
2.76232046677619 1.18513733187551 2.60446578739693
0.412768558471523 0.773849550281496 4.08743903972146
2.03794319617635 3.33472886116798 4.14714727459002
4.17344853373858 3.01970249936772 2.66728986452862
1.31821307286764 1.87442906485578 2.88663932514618
==================================================
Total energy (eV)
--------------------------------------------------
-89.9467565611603
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.623160616144875 0.777655405129315 -0.594529969015233
1.21601836319814 0.912818066768810 -1.92339922269383
1.08692957524177 -0.135907150728838 -1.22304736004681
-0.422132683572130 -0.674040976806275 -0.137388423676859
-0.828843561888129 0.108982602935258 -0.309335585081605
0.147920257541164 -1.20619617636507 0.459660014397276
-0.862106031838778 0.779030951067641 -0.242120446423559
0.469166523955825 0.452366877338151 2.31723758817418
0.647105628915862 -0.666045892304521 1.43573695693921
-0.165557658101838 0.614508877563353 1.46874874338502
0.563355178037639 -0.238361941478868 -0.930853028507422
-0.549630464989983 -0.700673370109958 -5.418672628770217E-002
-0.670292307601856 -1.758833992857126E-002 -0.267353504018667
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-27.5165187230650 -67.1901641795261 -65.9104713798922
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
8.35521854450423 -50.0252114508271 -0.617016090332979
**************************************************
Configuration num. 115
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.947461818244974E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30035642825875 -5.451175937306055E-004 -7.415430498188058E-002
-5.600395636098877E-014 4.16679057154242 0.127738548493984
4.338355322706326E-015 -4.156909721778635E-015 5.47941330298129
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.31394167804671 4.09853151819664 5.56859807184568
3.38279066989645 2.04150871745280 1.30236085355987
1.14814030880259 7.427345224960473E-002 2.73223464871061
3.44217991290305 2.10961121796265 4.03950366073676
2.66263178667860 1.20436003400935 5.39118683333419
0.509705373311405 0.888960159612697 1.24857505674965
2.08632904632959 3.25461193867501 1.38942561023386
4.21769112521527 2.88860210428250 5.32311890230091
2.76680280370478 1.19461566228315 2.60509840478253
0.430968923623347 0.774282837854775 4.11048927543581
2.04910346379344 3.33362143545554 4.14847280962308
4.17257220310855 3.03784259936279 2.67137083706595
1.32379569031097 1.83228416817060 2.88547827876023
==================================================
Total energy (eV)
--------------------------------------------------
-89.9366238710973
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.480438786155248 0.613436486061247 -0.510354219169717
1.24322709464528 1.11483832854540 -2.14308013389541
1.02503940995071 -0.265810914824523 -1.36604810906839
-0.286934466405423 -0.432169948568696 0.109790846294928
-0.727815453781624 -2.826964971999628E-004 -6.338566854438889E-002
0.248700772790493 -1.30666206788239 0.322212242408673
-0.824819707387745 0.906175097295175 -0.281486557170538
0.424742280516852 0.470088810706994 2.36076873795697
0.800112911686156 -0.724558986317753 1.55198330719088
-0.491410579507236 0.691450102103168 1.26721493406067
0.362637086940601 -0.163649608278383 -0.964100320121315
-0.505416295048632 -0.986360935116165 -1.634714404623782E-002
-0.786780175845830 9.192310994459699E-002 -0.265905712354578
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-27.4557553268980 -71.7843189242305 -64.3271370616273
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
12.3794003117886 -51.9942673177247 -3.75268948655596
**************************************************
Configuration num. 116
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.939405149694998E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30564600621174 2.654248983305835E-002 -6.971648219422044E-002
-3.859010900089250E-014 4.17481024912600 0.118911305864437
4.358104219366639E-015 3.620038670552409E-016 5.48864826620784
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.30597988930248 4.13468825374822 0.108351046057934
3.41195029481202 2.03880741395703 1.23519702688629
1.17328018586437 3.497348698992785E-002 2.72893929374191
3.45080741560564 2.14287035800346 4.01003174919426
2.59854788815856 1.29668125576045 5.34705355605685
0.463679760475813 0.806944392570568 1.30616149234247
1.98922736683564 3.26661155575564 1.38441313588392
4.21732213242553 2.94325254422262 5.42469693320895
2.77960998228810 1.23506610891125 2.66362412604179
0.461657260530519 0.823404334048270 4.21313546352429
2.05204054312022 3.26055566557585 4.06368933791192
4.16836638205800 3.11458178889372 2.73011489132855
0.983504659606359 1.71711136508620 2.84894766083032
==================================================
Total energy (eV)
--------------------------------------------------
-90.0611246850399
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.566305581268785 0.355691174819650 -1.47375919441358
-6.553679980881483E-002 0.790130741957091 0.293739788033996
1.06691050752190 0.209418836669845 -0.139640051249341
-0.404620045304165 -0.107437608336453 0.900878450313366
5.354225573904003E-002 -1.11710870160858 1.29649248349358
-0.215960687364584 0.274084118310430 -1.42512245582222
1.19560967118405 0.237528778543403 0.295355252721145
-0.378680160233068 -0.287230624072213 0.377312322287808
0.244285771587008 -0.148145390732950 -0.459036401275958
-0.240286429631670 -0.438398785983598 0.344484263696734
-0.611518640846055 1.62018208237334 0.775732619032090
-0.543988963992779 -1.43100913457116 -0.464166743963609
0.439495349614384 5.031879175478261E-002 -0.321065189048018
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-63.8992282458225 -81.4444405327393 -51.3351484635317
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.03465309779412 -56.3309201679990 24.1715386237964
**************************************************
Configuration num. 117
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
3.019828171150587E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30550414604639 3.502620409393382E-002 -6.894767826861901E-002
-3.844555125528020E-014 4.17750047061719 0.117601577772073
3.580348313135739E-015 3.821471573515358E-017 5.49040285601661
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.31889823314073 4.11790590758212 0.105017529074982
3.39912043763385 2.04464626197366 1.21960579546053
1.18216984487655 3.903767359564909E-002 2.71835388838639
3.44509368403304 2.16445715756971 3.99876354513641
2.59052422900157 1.34188080817323 5.33515664610686
0.459095154290858 0.770079884784269 1.30309209196233
1.98180714439964 3.27306340927205 1.38967497875886
4.19768093422729 2.98248843437584 5.46641674967701
2.77854181169651 1.22880148727696 2.66408806002105
0.463036229507118 0.829783920946974 4.23055821575206
2.05759371057169 3.24274820608780 4.03718472021828
4.16327820432055 3.11246768050932 2.73377793984288
0.962453534357470 1.62296832126392 2.83571111579157
==================================================
Total energy (eV)
--------------------------------------------------
-89.8180399590492
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.10467861721847 0.778968727326259 -1.62295437014655
0.206180352368122 0.660134932289252 0.861159240947816
0.802262194183992 -0.517076874207108 -6.931793841730844E-003
-7.628271904836481E-002 -0.381847007029267 1.07072793216720
-7.647154914874155E-002 -1.82371515954623 1.45669022880781
-0.515575053634049 1.03364928597463 -1.76374333623144
1.57127753132115 -7.522812434064649E-002 0.303210970074524
-0.160309340592566 -0.600874082544748 -0.490118807546203
0.303598672566055 -3.004972944635454E-002 -0.680453019635076
-0.184910212225297 -0.582525719665743 0.393790685397001
-1.09009415494848 2.20007210285751 1.14158976508414
-7.452916093342347E-002 -1.27743783180775 -0.421816241863260
0.370113611818652 0.621546416963596 -0.242178763477218
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-57.5003198087199 -71.6016960857126 -36.0918592423606
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-7.85597390233249 -55.7232153408799 26.1620955860271
**************************************************
Configuration num. 118
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
3.116092997688980E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30621356034658 7.425148262786514E-002 -6.862775524088637E-002
-3.767107005036381E-014 4.18704435808854 0.103897267637927
3.355573471116383E-015 3.685811837260090E-017 5.49168939004705
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.30468743668263 4.13406082135842 5.53618102583299
3.38948119941675 2.07923008500648 1.20672876411251
1.19765712391245 4.847478318751828E-002 2.69548786654966
3.39789743274069 2.17472154802896 4.05582020690010
2.57950048012534 1.26165853963054 5.43339194851950
0.470118394961945 0.802243343821531 1.20888091270520
2.09854319588497 3.31729931371254 1.41541139632989
4.15999698890395 3.02956190988782 5.48064473660785
2.85247389649964 1.23237394619937 2.66894714411550
0.387221857116205 0.785822230928557 4.25346137732994
2.02501947414635 3.35049638207062 4.13685466440843
4.26061634618694 2.98371931335567 2.74821434218677
1.05977689356369 1.62440206951338 2.74323337246675
==================================================
Total energy (eV)
--------------------------------------------------
-90.2932073386164
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.747002020098675 0.562951366090042 0.547898559131647
0.717884319132829 0.245475244940130 1.99749826593492
-7.717811055357027E-002 -0.711566852079354 -0.138619751268761
0.802926828022376 -0.707296592614124 0.481031966947260
2.560837199586023E-002 0.268991461776579 -0.688576370284500
-0.344605854049665 -0.309595157002751 0.311211998108745
-0.772142081670403 0.576482377182966 -0.393009353032859
3.835342162609680E-002 -1.10187946674311 -0.682840157196900
-0.694579516389478 -9.334127035823728E-002 -0.106474443162010
0.187795477417727 0.203028109068010 -0.495332461372998
0.586596861504540 -5.536488254489168E-002 -0.425219021340279
0.160205767497491 0.893264215224574 -0.609308786054760
0.113864306914475 0.242995392125613 0.203051284249224
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-58.0003084724384 -99.5473442253232 -55.0631321909259
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.98062177510253 -31.2084684991766 25.5863691063159
**************************************************
Configuration num. 119
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
3.116092997688980E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30623844596937 7.742390719878930E-002 -6.776003235031006E-002
-3.741942144834588E-014 4.18663744323426 0.100888829399347
3.335055414313777E-015 1.193258219717952E-015 5.49167893301757
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.29558381389168 4.13819968782407 5.53626878133668
3.39242989640441 2.08098840356966 1.20884160878450
1.19348259136908 5.231124820997635E-002 2.69233560435101
3.39888564714450 2.17557127772199 4.06551394895323
2.57587830399981 1.26166483740952 5.45059350038476
0.476856270448764 0.810566001938286 1.20703279502019
2.10717409082675 3.32308986235596 1.41348081416726
4.15205334021796 3.01851979787259 5.46760195941928
2.85536083175919 1.22926345107514 2.67075099246986
0.373419916165223 0.797893182935471 4.24078441845089
2.03357558495538 3.36230569133477 4.14250333712393
4.28050212240190 2.97511113455078 2.73745582607648
1.03077504304352 1.60661303778402 2.74118168087918
==================================================
Total energy (eV)
--------------------------------------------------
-90.2850128537416
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.561477638423595 0.565415473644546 0.343944703987049
0.542287408640219 0.240487054929135 2.15246911383591
0.215985471467492 -0.976427402380029 -9.588537402119231E-002
0.627974772726582 -0.730994556186742 0.128869476349453
-1.983434366642111E-002 0.251674810734235 -0.996883440037046
-0.515058843294792 -0.454634582914355 0.163524516019333
-0.927439075148778 0.587350129882565 -0.371154712302888
0.359806789119359 -0.692497844722870 -0.487562656067119
-0.787969156293016 0.117130066058438 -8.011716486409461E-002
0.505245013323831 -0.245617900435004 3.275693110636758E-002
0.374982133050720 -4.910127504755055E-002 -0.535468262322445
-6.964224842637982E-002 0.935864898315744 -0.475039718999995
0.250932734556404 0.465421885208514 0.225020254595563
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-61.4830438946017 -97.9217311036401 -47.4016756477620
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.96886196909528 -27.0954230687363 23.5712193534901
**************************************************
Configuration num. 120
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
3.154037682918252E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31139943366256 9.616148248950515E-002 -6.158603174501784E-002
-3.261321138622313E-014 4.17933232456308 8.218429576534633E-002
3.609386448997385E-015 -5.271411416203893E-015 5.48767695480639
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.21535464957368 4.11997857029640 5.52435555698306
3.46894944799095 2.08129499292264 1.26846186708418
1.19890491455464 4.18014271699377 2.73801462031036
3.41250662342577 2.10099414931906 4.08255754198656
2.54485990100026 1.28621229533685 5.45034527146171
0.448296969697151 0.870754402518102 1.18065298330522
2.13107123770182 3.39873538542443 1.31778424413607
4.18881673838573 2.94468134097597 5.35665780009618
2.84873437778752 1.26186523985609 2.65658060063230
0.340941425805361 0.837315364335339 4.18303367360722
2.07320881193837 3.40694029118072 4.12971002709143
8.331536173213945E-002 2.80835281111908 2.70940205392644
1.30292157899991 1.49759660732530 2.85103432044142
==================================================
Total energy (eV)
--------------------------------------------------
-89.9513345023315
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.512908519684214 0.866541766665836 -1.46643665532258
-0.803469439750057 1.05541193073364 -0.669363516268607
0.240264277822649 -1.96630209182604 8.297361159200158E-003
-0.512447766861016 0.421466161232729 0.127140065701217
0.414007439625855 0.553228839954257 -0.672646553145083
0.226588610086803 -2.11554607902255 0.706923781775966
-0.594913200390112 -0.258696214498524 1.26758013437591
0.863000203210142 1.26803798218972 1.52671443819583
0.167122282133658 0.484797821554985 -6.917246536905045E-002
1.11404087347937 -2.22546419367223 0.719304551667935
-7.822426282198294E-002 -0.189925171319208 -1.25864300229125
-1.19112533118423 1.45969092325497 -9.051254051133796E-002
-0.355159595828466 0.650672348290502 -0.122340296795097
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-17.2756231378079 -36.0995385362629 -46.0656122284599
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-15.3850699097949 -26.0591065186970 2.21777023683290
**************************************************
Configuration num. 121
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
3.341353265749498E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31295529020496 9.843763311344711E-002 -6.051949378271596E-002
-3.185808713923427E-014 4.17840488951534 7.826231986043482E-002
3.640168359909646E-015 -6.125980342102209E-015 5.48766865496984
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.21268935460283 4.11182058962742 5.50901976965521
3.49159466390067 2.10148120909687 1.28300011245398
1.21476832964772 4.14729701285449 2.73656562480911
3.41078943986018 2.07624162427846 4.07539446194919
2.53865610581517 1.28673107139298 5.41861457926358
0.444273489094876 0.883308101230889 1.15788443348599
2.11243604656617 3.41240666222663 1.31139889695361
4.22155927280002 2.95539237996924 5.36953309983747
2.83181174204055 1.26064847739429 2.65162875219481
0.357771143828365 0.818818328968037 4.17410322583708
2.09139948460613 3.42570204853796 4.10559839447688
9.914818524072806E-002 2.78561913162190 2.67186366403747
1.41127717299756 1.44704124888552 2.71808891861661
==================================================
Total energy (eV)
--------------------------------------------------
-89.8814434703841
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.323706501087409 1.23723837977976 -1.29429683576258
-0.819907564221415 0.754148428196836 -1.47333667120947
-0.540339160196473 -2.10346576155358 -9.597593455921925E-002
0.109072611174913 0.613027585920871 0.840328915136118
0.755980877888308 0.914496197873904 -0.182988777295338
0.100373861235880 -2.32692668669100 0.675398845068261
0.131853822865278 -0.654675483291725 1.27635419725256
8.411151930094221E-002 0.718751878422140 0.724270043858669
1.11430323197552 0.926728943030409 -0.123522421800363
0.757790475674430 -1.66977865665537 7.265650805478321E-002
0.168584765349423 -0.773037132681309 -1.03817160706981
-1.35495266088046 1.53637466475458 0.547017579287074
-0.794329264557405 0.831164184932680 7.513412228587213E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-6.18023744461124 -16.1922897207499 -44.5678058344167
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.94855548607692 -35.8223599364604 11.1335995477382
**************************************************
Configuration num. 122
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
3.490999035912773E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31539325340839 0.110431159670071 -5.045362287750376E-002
-3.403746368262932E-014 4.16746821244932 5.031100494771106E-002
3.798636188086672E-015 -8.404256687879294E-015 5.48670297437471
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.22572317127955 4.13045006095012 5.43164312962458
3.52983631117540 2.18614051636238 1.23774512076758
1.27829681399977 4.00797742204846 2.72636278705166
3.42947159032090 2.06971183794360 4.04441149769344
2.58202668997986 1.34344204416612 5.36602040396648
0.396924536026803 0.763934293896089 1.11449739865795
2.04313944846820 3.35758469007732 1.33128497093789
4.24308761579314 3.00958950636309 5.37214308840170
2.89108522389948 1.32358814280696 2.66104013475008
0.487524747523326 0.748709886126057 4.13729256986733
2.22089893114757 3.31607967368769 4.05049695162100
4.30281380478808 3.02009840736488 2.63905676452618
1.35530791102539 1.40239029604633 2.64237348698927
==================================================
Total energy (eV)
--------------------------------------------------
-90.1474203439916
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.64268257522423 9.379819944324509E-002 0.945501745303014
-0.794109308149708 -1.27272619578275 5.410458292849016E-003
-0.513478802006535 0.736668759845260 -0.211097127024376
1.37384655086008 0.425217445663261 0.947835466476250
0.311585600234450 -0.530073061172486 0.718828666987403
-0.426218964498321 0.844608625934389 1.14029687670898
1.57859256856746 -0.610567229262629 -0.592742216609537
0.224117599682332 -0.679358425225210 -0.200814379845669
-4.954679418849230E-002 -0.542248954394214 -1.36084011919623
-1.06778063741274 0.554060031662023 -0.734218669055545
-2.29732803463321 1.52327419375378 -0.380651603337933
0.122574067069561 -0.323088215173560 6.528581418061206E-002
-0.110093273298196 -0.213784121006317 -0.352961461960971
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
12.4141183174593 13.6967932856787 0.588665411139945
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.03983065203595 -28.0124265322038 28.3528131929356
**************************************************
Configuration num. 123
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
3.490999035912773E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31532507426906 0.111279232445136 -4.917008958587261E-002
-3.402620155581249E-014 4.16595017507580 4.755863437288577E-002
3.885840716145622E-015 -9.036494272200119E-015 5.48659462983267
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.23130548989369 4.13069484993208 5.42541324823825
3.53399332666083 2.17745787835005 1.22822446105840
1.28214158833149 3.99480667692256 2.71852138048321
3.43519827518352 2.06717871403836 4.04670802678585
2.58203999703925 1.33915848562326 5.37449989826750
0.392923805577412 0.754585855912182 1.11488681126292
2.05525188705516 3.33892228581016 1.32239977706870
4.24439759920216 3.00043825782392 5.37613640956580
2.90554328575623 1.32023034605864 2.65136255861178
0.481658534462458 0.743380779139275 4.13844812237859
2.22490021579688 3.29471311012556 4.04179484197569
4.27846930052702 3.03934186906190 2.65856919803095
1.42129519989047 1.41606825236969 2.57691955457200
==================================================
Total energy (eV)
--------------------------------------------------
-90.1451426137869
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.59351781292092 -9.577940927265606E-003 0.971612520234711
-0.773133819709382 -1.13346419982548 0.353619342826137
-0.685148655669588 0.874188956718231 -9.345424933169982E-002
1.46388953329261 0.308459077808028 0.760081895539502
0.284559381363459 -0.651375031242305 0.471662742798347
-0.238018041217954 0.734331394605506 1.06071760981821
1.17316518256793 -0.343044458038224 -0.495548079518982
0.340878247535653 -0.540005979404251 -0.278253595182711
-8.309621928526384E-002 -0.590322026433515 -1.11932487744338
-0.740975507520321 0.568191443398040 -0.954740498539774
-2.58274945901917 1.85667971929979 -0.240367250637738
0.510226187035432 -0.526820232129390 -0.345355815597356
-0.254510547986694 -0.538029882390923 -0.103769508965287
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
16.1739873658271 9.39191246629402 -0.455359770771812
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.47822847604942 -24.6787201128533 30.7126040109479
**************************************************
Configuration num. 124
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
3.589822153215368E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31683573287783 0.112983407081174 -4.646560918924177E-002
-3.450114547885257E-014 4.16267684324966 4.245160665684246E-002
3.957599939112310E-015 -9.292097762952853E-015 5.48643707061170
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.24645022400612 4.12770866776106 5.42386652661788
3.54210588917705 2.15936137664116 1.20002230277619
1.28272660869507 3.96474247674768 2.70901176333942
3.45140806156004 2.06584981089578 4.06493742104678
2.59872440296184 1.31654907591354 5.39761404001766
0.399997083175371 0.759848761268202 1.12666713383118
2.08934684094063 3.30362618228119 1.29500007664656
4.27236508938110 2.96953892799039 5.37142256565896
2.92936630901561 1.31297212984838 2.63122052339884
0.459109204565981 0.722559104245126 4.14664729964252
2.21199411700508 3.26836649258971 4.02506215870440
4.23644201355189 3.07481322590171 2.69907459243776
1.54776861678150 1.40608069429185 2.46396830981155
==================================================
Total energy (eV)
--------------------------------------------------
-90.0921713005487
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.33486860472322 2.956594074355734E-002 0.725540307317491
-0.718929121693263 -0.901054675850144 1.41186165706921
-0.923938567021858 0.910867962267053 -8.091491685126973E-004
1.31530627534573 4.146899152620682E-002 -0.307247565920164
8.690240928074298E-002 -0.617487585285635 -0.171102768819594
0.216463400512774 4.434821041756198E-002 0.583349719486923
0.262736401388939 0.205355555289950 -0.147047782491609
0.205890621267450 -0.101476907778574 -0.102576555531582
-6.431613318002541E-002 -0.304131861362674 -0.499689568688262
-0.119455429231285 0.770065769213300 -1.04306915678835
-2.33526860655796 1.73609706309110 0.316015104822360
1.14447071368429 -0.949899960899234 -1.17780575158178
-0.382394090052220 -0.868928023928280 0.409586719089778
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
26.1653982351202 12.1556537959437 0.372242642535373
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
16.6502011566801 -19.8575844008091 34.4303867555953
**************************************************
Configuration num. 125
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
3.744215446616446E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31845189744091 0.114305533802556 -4.289032160946114E-002
-3.547530482946099E-014 4.15946030474479 3.723453522100328E-002
3.926675468259488E-015 -9.352326399540610E-015 5.48629371113987
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.26820126576984 4.12278897914928 5.42297731583872
3.54892134809079 2.13810934075062 1.16841671718349
1.27465262846262 3.94119654372530 2.70510129797766
3.46642445170619 2.07031381218385 4.07470755584187
2.61619084731153 1.30182280393662 5.44028823567897
0.428992100934380 0.761656854146568 1.13925216775698
2.11416192823659 3.27524312988596 1.26371650956120
4.30074813879825 2.91736750723624 5.36235751835428
2.94152442385858 1.30869496752348 2.60101576016305
0.442212415144419 0.706566812170531 4.15731195917916
2.16452602087720 3.26053167721964 4.01117722409839
4.20594875924869 3.09727594814219 2.72486721545588
1.62609344084208 1.26928095174540 2.45145104587083
==================================================
Total energy (eV)
--------------------------------------------------
-90.0157696516158
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.05568591329966 1.971834565583386E-002 0.562731176842667
-0.771501285110005 -0.755848584306507 2.51707180080378
-1.41043085305340 -0.148908770581508 -0.262459629351048
0.820648772940487 -0.193570406412046 -1.17957895856845
-0.176216451223363 -0.783798589816559 -1.48414468543423
0.187658749788753 -0.320341786060105 0.338809106709514
-0.323803672799966 0.558639742633908 0.294311397803442
0.203092954733270 0.880875054989727 -5.166664065526542E-002
0.218844780881261 0.135517127920291 0.293389731006364
2.870938685633693E-002 0.965865262109745 -0.895487933768865
-1.03246495800193 0.887751788538342 0.983519088730303
1.42567709258719 -1.29304279531699 -1.57039244905221
-0.213426085937385 3.275799794819341E-002 0.463937455208410
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
44.5367050614894 54.7184650048249 6.78751094161212
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
35.9976071486457 -18.8348386599316 35.8529333613599
**************************************************
Configuration num. 126
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
3.911578558850980E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.32179776312035 0.122543875094041 -2.424466536079248E-002
-3.392654646538814E-014 4.15083759023202 1.142116955980827E-002
3.902576078192318E-015 -9.512006652339126E-015 5.48132401734596
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.36857508201139 4.10065694915844 5.40866424396352
3.55483595196574 2.05203950060706 1.21059720660900
1.15012730934474 3.89903676559940 2.67410962684324
3.47614367685146 2.09298513841746 4.06111068431780
2.66467492912776 1.23947433632520 5.39016732567661
0.534676339834782 0.720286598751382 1.20580471467933
2.11987148437070 3.23225726482039 1.20798649403641
5.163400857790005E-002 2.70930800807219 5.34766922569867
2.94576161613509 1.33034353867205 2.54725217630185
0.367538973586611 0.689572049341372 4.18560914587123
2.03022767576428 3.22804111783281 4.02863105488587
4.18109175998677 3.04143696720100 2.64742505322842
1.63439875778722 1.25446455789549 2.90747773215999
==================================================
Total energy (eV)
--------------------------------------------------
-89.9386459764705
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.693484517612958 0.533148692462466 -0.134033161238527
5.275094677083256E-002 0.864149687787257 -1.13580749727198
0.746785315709913 1.75766955127164 -0.877849564616444
0.372848316120229 -0.613617135566633 -0.941359307512338
-0.570289412197843 -0.616068457920317 -0.646979737719143
-0.542995272691624 2.769072739085792E-002 0.425520397054086
0.141240173311902 0.241717726037138 1.34321146792998
-1.24291742251867 1.21672071237128 1.43090789699692
-0.938430539642099 -1.50072875119702 2.41800122846262
0.707627654219597 -0.358725809491986 -0.713271385667431
1.47381415191801 -0.120197638930481 -0.311176958266796
0.711987290845498 -0.807233238300506 -0.301449365957077
-0.229029832482377 -0.632020330535051 -0.557939937777031
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
80.2741961176576 100.140480764296 -22.7165206608675
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
74.2961517504900 -16.6213871183835 -27.2367008822870
**************************************************
Configuration num. 127
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.021007616123708E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.32695687445727 0.130223563856615 -6.923739275072610E-003
-3.710493372942858E-014 4.14286077615901 -7.402422523605850E-003
3.780688544985474E-015 -9.734606365075476E-015 5.47617845824388
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.40478470837080 4.08532414723860 5.36083826487433
3.59122687235977 2.01392629831072 1.25199747445557
1.10642339205492 3.91955864467421 2.64722632363515
3.53172465992692 2.09541747109907 4.02255079691298
2.67675491509111 1.27436886559232 5.33250184071745
0.574063525756922 0.673962595539975 1.19628294871565
2.07451969799570 3.17629386825586 1.25241539321862
3.232586048779269E-002 2.69720319832754 5.40878527991665
2.87923768614830 1.27267752372434 2.69792273367249
0.393569627590353 0.702491446998526 4.16199838900882
2.07683979752392 3.18151921853488 4.03945617595120
4.28530361194958 2.94160326112169 2.64844710062143
1.61327960403800 1.21456354923047 2.68200701525108
==================================================
Total energy (eV)
--------------------------------------------------
-89.8794303144464
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
3.103899424264846E-002 -0.119749922265924 0.270663678265810
-1.54767924310677 0.203701458950684 -1.13307245651502
2.35033898079962 0.237776286197036 -0.118525008155532
-0.492533970143092 -0.197517550754124 2.06495165482038
-0.639989264976916 -1.83199512441821 1.32275987331687
-2.30851512053486 0.979134555252991 0.185193498681163
1.27895362081930 0.474752156753917 0.866653494298395
-0.615464295881245 1.37603397003623 -0.246917505106282
1.47125438554439 -0.184118363072582 -1.77812817697064
1.29806141392235 -1.27239244548163 -0.580236231984183
0.279862000818070 1.24062312281137 -0.976542978096024
-1.14409028530981 -1.25949903696197 -0.160232061045584
5.941342325278460E-002 0.352093598426443 0.291633294718411
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
83.1336567945456 129.008552165324 -25.8467518082528
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
80.3951628871534 30.5832400170080 -7.36245573131602
**************************************************
Configuration num. 128
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.141237574140968E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.32831157039667 0.150487446316186 1.739120604508850E-002
-3.473031983236307E-014 4.12485529602107 -3.079943858529566E-002
3.788362685081666E-015 -1.005954045861816E-014 5.46870766980187
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.49734795383359 4.09075081073846 5.35082832251036
3.48764606780834 2.03413051965903 1.20968315318733
1.12911063587777 3.93921728466455 2.59683391768602
3.52420319697699 1.96101657881785 4.02971983451099
2.60138731563461 1.25110378647850 5.44898967967957
0.410105047798004 0.715088171488630 1.11087935284860
2.02739686356088 3.20895168294244 1.32407075239315
4.27852684777204 2.93114784668717 5.34826288424568
2.84786074496559 1.22652113445636 2.68718034572965
0.473785656299198 0.607208603067449 4.08359750740411
2.16175551063948 3.25939402698111 4.01043104778265
4.27439208153312 2.82005400483564 2.63353628697285
1.50445145993298 1.35890407486941 2.64580826891642
==================================================
Total energy (eV)
--------------------------------------------------
-89.8277166561561
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.16023114608028 -0.731566257016469 0.277108837288004
0.985274980476798 1.24673717565164 1.27828254700288
-0.563484552257883 -0.710750304690335 0.705609688178920
0.767507666669960 2.27769026189143 0.958503774985697
0.338784107062669 -0.381756302929424 -1.42069618878196
0.737397419353735 -1.28835619411458 0.336011566797318
1.56694234755210 0.108817840387791 -1.18519712362355
-1.21064030175241 -1.58610420384815 0.216968317467694
0.592975588786897 -0.789424315295015 -1.10977222450907
-0.866305139841963 0.858353650998103 0.835557092056516
0.210110382491006 -0.612485556705419 -0.481152763225350
1.10876224230074 1.94368546583457 -0.142879978165896
-0.505724415926655 -0.337989283993567 -0.272598633812633
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
64.6458802792604 96.5415813903270 -24.8753359119439
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
30.5418824429428 43.6042467581720 -6.53335220198104
**************************************************
Configuration num. 129
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.141237574140968E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.32640748209995 0.174284102862562 3.492663240786972E-002
-3.093908060079556E-014 4.11373288683239 -4.525070878262009E-002
3.630983498680902E-015 -8.346538515307275E-015 5.45588990252899
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.43318052425202 4.08488204272506 5.30193098672265
3.42371877194785 2.11699630938679 1.28597574075956
1.11996569866318 3.95019965015876 2.57435095250954
3.46989600903583 2.01519524615425 4.05694390290892
2.62017624533505 1.19314811259602 5.39952364775212
0.397337974799273 0.717885465184615 1.09877259987837
2.07971621612392 3.24443962847249 1.25781545519454
4.18198868895449 2.86256050811013 5.37775402840019
2.91097355415860 1.15613911935257 2.61159775218571
0.436155457540896 0.570868012703819 4.08866507061218
2.25738471481299 3.26326442176122 3.99808486512787
4.21651267949022 3.02492713684594 2.62945368357952
1.21188489748598 1.52636280246239 2.58450659318331
==================================================
Total energy (eV)
--------------------------------------------------
-89.8854440249092
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.34207836043214 -0.115428079379834 0.711955764248983
0.995888135588838 -0.959204865015977 -0.965371297638230
1.28303057535252 1.95061295065825 -0.154902944861482
0.215866287994540 -0.193177460120989 -6.037045683676429E-002
-0.257501623366924 0.371535972739537 -0.523231430273783
1.29166126066015 -1.23970946092331 0.698770217060052
-0.493265452532090 5.068830211614539E-002 0.388791612094671
1.18877013220851 0.585293045486402 -0.198805176603603
-0.486761787162886 0.954125973445756 1.10669860534398
9.703335633531909E-002 0.966568905096650 -3.460443079851049E-002
-2.71657310562182 0.110708634042649 -0.885619703140615
-5.766157760811031E-002 -1.74525430415624 -6.724692200618461E-002
0.275040754502417 -0.731604971436256 -2.574833484421587E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
50.5570960924141 73.3925639352102 -14.9174601118340
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.94204623878688 12.2309491548450 -25.1097211087961
**************************************************
Configuration num. 130
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.141237574140968E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.32383698382850 0.211798935965265 5.457670388388150E-002
-4.080066018581684E-014 4.11129668029728 -5.370914900722316E-002
3.922095459325196E-015 -8.224905757066063E-015 5.44795130832964
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.40271640953610 4.04799590117739 5.28078520124365
3.47969952718113 2.15841159850366 1.29471816543129
1.16632824657254 4.01037703812773 2.60835745142495
3.44684571959593 2.01766610147687 4.04844865898578
2.61016183550756 1.13739304709738 5.25227779014669
0.476924120231657 0.681569622408507 1.08802477117805
2.13163389526841 3.25830971284356 1.26542945010479
4.20240090107078 2.85318748387067 5.39837841760473
2.95018910904315 1.17627913979497 2.64819885836380
0.477010289437903 0.690011930463121 4.11084662502657
1.97357968037589 3.20788357393770 3.95659630401699
4.21615871269862 2.98726963461111 2.66438615546386
1.39920557496575 1.52707790260929 2.46574305336486
==================================================
Total energy (eV)
--------------------------------------------------
-89.8986692662697
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.22677376741084 0.565366657652258 1.01444469985387
0.535469799314543 -1.60381085422274 -0.360867743902810
-0.578030190075666 0.150560245204970 -0.535059512128876
0.609131573585502 0.631158577479796 0.293404660549194
0.488971348020288 0.994999851652498 1.73237210194882
-0.728882856458332 -0.262754548656699 1.40841909879260
-0.791311045155528 -0.284899558603986 5.922588442276721E-002
3.604101054241698E-002 1.48932496431454 -0.998362160960628
-0.532422820326642 -5.033318197951017E-002 -0.540606556176532
-0.653279981907372 2.460233746918147E-002 -1.40613223944007
2.27457998925648 -1.75322096985950 -0.960868225228359
0.909880893924941 0.763039246032398 -5.420951899484150E-002
-0.365182447864529 -0.667060719546309 0.339107448958911
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
91.1007065307679 82.4328164918067 16.6489467724872
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-64.3396413809134 52.2604664287868 -29.8210220232116
**************************************************
Configuration num. 131
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.141237574140968E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.33627156699526 0.248786692371657 8.039183518158201E-002
-4.018822639389843E-014 4.12398361654076 -5.673412979817826E-002
4.181313735355359E-015 -7.265817559797164E-015 5.45225044316754
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.39741490861845 4.08365047068915 5.31293524637269
3.54537281895256 2.10683898294471 1.29716873379901
1.20468432184561 3.97431445549273 2.54181690652349
3.50098647302609 2.10286685180846 4.07790314198333
2.64129648333074 1.21386513401389 5.39658932951673
0.375843724893267 0.661199143991445 1.10701502014887
2.10745577482008 3.18373539286607 1.27292952023052
4.20474920647094 3.01883123922607 5.37628807001845
2.88579522526153 1.25266458924089 2.64331684723439
0.468098996659907 0.661498882508257 4.02278770969112
2.00502325598997 3.12687129033956 3.96357164004396
4.30632499773868 3.01460836182607 2.70220147868479
1.53607987976443 1.43228053295320 2.54698143146066
==================================================
Total energy (eV)
--------------------------------------------------
-90.0935482297305
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.767435598523432 -0.178464426064098 -1.10065522249169
-0.692572706128500 1.00648314278260 -0.635480879766735
-0.948175308696176 -0.723417088807977 1.37265982658414
6.259737452141049E-003 4.613018202308965E-002 -0.379455945531251
-0.125667866183695 -0.208475420564469 -0.321376084218731
1.82719705056443 -1.05016495713979 0.117991763905248
-0.702150026203842 1.32059331431212 -0.458658327367792
-7.274102431244459E-002 -0.980392850146153 0.529708376945967
1.21331498158161 0.131986461591401 0.783677313358015
-5.463726342508488E-002 0.365922955598011 1.07934556610144
1.33090685190680 1.11993447853411 0.176822621911317
-0.549850925663618 -0.319056979941445 -1.09891550859807
-0.481849237668892 -0.530935714682267 -7.331712487936416E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
42.7985215867404 22.7334908845520 -24.3897407305622
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-74.8964099239577 48.9816962951381 -50.1352302237130
**************************************************
Configuration num. 132
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.141237574140968E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.36189573435372 0.277882348092595 0.103234494709923
-3.728884173635865E-014 4.13305306478715 -5.957008865022288E-002
4.226182077913240E-015 -7.348240986444619E-015 5.45709763931207
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.32807821101860 4.06072622196814 5.29485856759455
3.49402412902919 2.18287242355323 1.28459110407801
1.17943228094298 3.88474506321365 2.62374320425583
3.51499828797476 2.15937294319749 4.10634940984378
2.65965490857764 1.26550186943399 5.45488389567155
0.454868833001089 0.705859189182622 1.11392164315887
2.04397999088491 3.28958369958287 1.23879944974278
4.14664098983417 3.08296857103003 5.41374002150713
3.05239487660802 1.29914707844257 2.74394241232151
0.467584013765434 0.657939967440807 4.10186305541387
2.13718119979098 3.23258878651193 3.94710269443201
4.29477791346476 3.04740852619253 2.68447396774272
1.59331749787673 1.37219179518026 2.49009225425313
==================================================
Total energy (eV)
--------------------------------------------------
-90.0392527102363
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.210582876141292 1.21753217100922 0.974829686737175
0.398791738474780 -1.41833404394682 0.384867683628656
-0.650267817473017 2.18474925658042 -0.868319271212804
0.293084542488734 -0.968121767053865 0.259365363327370
-0.254107770231359 -7.995728380260027E-002 -0.996043069879857
-0.711010906860223 0.551013224596024 0.477865838055062
1.18048786458755 -1.12306302234258 0.745606781627554
1.43888185745547 -0.269982656382303 -0.233006777931781
-1.63892358385344 -0.550725964835210 -1.34749077856724
0.274511845826138 0.440063357168916 -0.506841858001628
-1.11029878575729 0.645596004321912 0.639308632862249
0.610628485145088 0.660692804573707 8.851915537476629E-002
-6.573954240388889E-002 -1.29262889506725 0.376325878938973
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
55.5157862503633 41.0120938860042 -22.2953974967711
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-58.4092294145834 50.8821107986829 -47.3147852795038
**************************************************
Configuration num. 133
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.189447168477609E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37432277343037 0.288566362213857 0.115879043046441
-3.529592525188904E-014 4.13457513085195 -6.030838484901343E-002
3.957561248564991E-015 -6.719712204117891E-015 5.45692070368869
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.27142429579024 4.05964542941238 5.30288994016471
3.53538380050759 2.18123065933060 1.29665030025381
1.14482912280984 3.88901518207209 2.64473448066641
3.53598280399934 2.15221075832470 4.14701970018733
2.68267188023639 1.24167531839942 5.40069995534372
0.476348387545393 0.729429358574504 1.15819097413743
2.07025309681751 3.30987268839662 1.23467297722184
4.17996939652419 3.05295143333613 5.38719856653682
3.08175094205004 1.32417989420699 2.73062902638383
0.475507126466656 0.718545465096138 4.10445950483394
2.12948835020700 3.28773810444718 3.99345926584917
4.31591355574289 3.05721689057224 2.70373871418932
1.81797655711663 1.08794245580655 2.63082808602168
==================================================
Total energy (eV)
--------------------------------------------------
-90.2002672495714
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.31781487526446 0.787682253571661 1.08881433691764
-0.583286315433376 -0.723057740895043 -0.165020255518232
-0.284260513636343 -1.591351483535541E-002 -1.06052802666586
-1.10779023062078 -0.749926193058206 -1.11365731297465
-6.591173208401357E-002 0.526776702993529 0.325288917576124
-0.646345327947161 0.289597667768476 -3.682631055619882E-002
0.818840194478535 -1.44361312953417 0.748727830557752
1.81849516408054 1.13387104382723 1.25673886200707
-1.56015089053214 -0.122634234117739 -0.666036716508029
0.136238672818331 -0.283558057485597 -0.341530189403593
-0.605133472838543 -0.541266116007327 -9.815527039862953E-002
0.247913821868962 0.468191789631782 5.400190129582878E-002
0.478174198081057 0.665371909979529 9.606212798323478E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
60.8993867804172 109.531040866850 -5.89969544846129
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-20.3527589846440 51.3981769759155 -68.3491853158296
**************************************************
Configuration num. 134
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.331397462051638E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37738532079810 0.291430451854712 0.118807947623348
-3.504737693447690E-014 4.13495859238885 -6.063086965770281E-002
3.864244484107109E-015 -6.979994364845640E-015 5.45671198699243
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.25584883154709 4.06080365370157 5.30021714037299
3.54263352134035 2.16840763998863 1.30409068519402
1.13415456859169 3.89446981913676 2.64488026008727
3.53685373292815 2.14688485294293 4.15134181024092
2.70401940654530 1.24094178896376 5.38306025081764
0.478938006035060 0.734366623130574 1.16743830856588
2.07738662886127 3.30379065697162 1.24117036965660
4.18839530257029 3.04996411404251 5.38916733786051
3.07523630300127 1.33206432566235 2.72406217637858
0.473035690656624 0.728498136881596 4.11091780630542
2.13091536890665 3.29509160564881 4.01354176710975
4.32178811484634 3.05224456006756 2.70830262982381
1.90002274958865 1.06339382182976 2.68645273949555
==================================================
Total energy (eV)
--------------------------------------------------
-90.1859093008829
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.57239613145757 0.376478333129614 1.40066797589844
-0.666746307048800 -0.103720131007617 -0.731921375123504
-0.154048191083100 -0.285972693189135 -1.08389534397657
-1.06709540166294 -0.251272652997848 -0.996960697757373
-0.440424680833470 0.335747985539895 0.798318215664053
-0.385779066020132 9.555910326664574E-002 -2.140884553095014E-002
0.605835319662714 -1.24276321187659 0.565093678279057
1.84453181479575 1.27724438912558 1.38344834602533
-1.16455895006843 -0.104009286553289 -0.299557062039466
0.186168316227246 -0.401932228553899 -0.590773264679365
-0.624065017094475 -0.688496060199337 -0.431465038779755
0.158105221333323 0.494385015094137 0.125376677660778
0.105523612290201 0.489494334876760 -0.116716381348127
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
70.8338574890958 119.640747045639 3.41459414839359
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-12.2114935287840 48.1896131249220 -75.3284711321940
**************************************************
Configuration num. 135
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.511773078441988E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.38044442994233 0.293913765829109 0.121226013665124
-3.630509278809647E-014 4.13533278788545 -6.126715740403423E-002
3.688065278690736E-015 -6.874152103657331E-015 5.45659818321856
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.24228583376824 4.05823221189406 5.29905378075004
3.55501588065943 2.15878541097274 1.31140866398928
1.12566466731329 3.89764735712210 2.64524867015953
3.53369121518500 2.13919248289451 4.15640049478276
2.72119062071340 1.24582989280336 5.38252771979360
0.473646896579981 0.740007960537856 1.18032283777996
2.08941775210273 3.29366324950411 1.24501242366615
4.20013606461778 3.04084244982462 5.39195198291966
3.06788143554953 1.33695923709540 2.72037130280553
0.475462215748822 0.739471044076175 4.11684328412374
2.13461841007163 3.30136486793159 4.02619244563032
4.32934776362499 3.04873654564781 2.71690476959519
1.97700369305803 1.06721414735575 2.74050361900960
==================================================
Total energy (eV)
--------------------------------------------------
-90.1151322517121
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.70798297907179 9.259407371864019E-002 1.70257670540688
-0.889541253932032 0.454265836545388 -1.14336986740077
0.176030459253948 -0.210835350560221 -1.12661631625488
-0.872002533164160 0.234417050997475 -0.816549645314197
-0.760203922218211 3.741186956848459E-002 0.967272055130730
0.122819582273101 -0.345411163524550 -0.195894142930150
0.266588998831968 -0.905231479849496 0.459423319887876
1.89040995090069 1.55793683292186 1.44487964839197
-0.580731448351274 1.929401196417059E-002 7.265650486189684E-002
0.165983210180021 -0.543956251309630 -0.690619727844631
-0.602183726774493 -0.809835862984388 -0.514271938182230
-6.808811748537987E-003 0.417057815689025 0.116019807888933
-0.637059484607955 -7.220458546972502E-003 -0.278146054693529
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
82.6768594054218 125.883318332848 17.7172136952320
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.95272826271823 44.2877795221222 -79.7477274104860
**************************************************
Configuration num. 136
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.583642179220903E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.38357739604670 0.296246865682919 0.123748615883528
-3.631185143678464E-014 4.13586562283645 -6.191718336546505E-002
3.833041241512646E-015 -7.079432594168251E-015 5.45638782632440
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.23151812155538 4.05796639210438 5.29699902236266
3.56555532499658 2.15160011554873 1.31713373376019
1.12062606708853 3.90472564121602 2.64579721897579
3.53215174909218 2.12773629326824 4.15668059432932
2.73561276717490 1.25250511240690 5.38843149550390
0.464843918566863 0.750330283492301 1.19172029140700
2.09259235720113 3.28814053021027 1.24155507275907
4.21726262026235 3.03524308200206 5.40005385209764
3.05211956215635 1.33949883253358 2.71484055738897
0.478049737693080 0.751266608025407 4.12635628961461
2.13442321488646 3.30456912103591 4.03661611418250
4.34167245558457 3.04629773348570 2.71695875069198
2.04138350294695 1.06375927596389 2.76533147579249
==================================================
Total energy (eV)
--------------------------------------------------
-89.9680754080296
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.74887228561561 -0.207030893753469 2.12337806846688
-1.11683646175672 1.06415848167416 -1.55880677999555
0.294175586515975 -0.432863401911828 -1.22274887920887
-0.658466154685979 0.916805890234660 -0.362047515912700
-1.00215574771161 -0.220877501552805 0.951719321835341
0.664293678509638 -0.849804673352240 -0.395957532503130
0.139105221356190 -0.682542842652549 0.466292906403087
1.70224961100044 1.67139179298009 1.18974216781852
0.569276324992799 0.395028148419293 0.395503140077442
0.139509803997760 -0.656473630761997 -0.947580376587386
-0.466410751843006 -0.884883569189888 -0.593893653606153
-0.343301298133735 0.238536217746006 0.269053158054585
-1.67878328765449 -0.361625385482803 -0.316518015917212
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
98.8510584946947 134.135192683388 30.2329178253583
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.23467587672687 37.8694249967735 -84.8603083869794
**************************************************
Configuration num. 137
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.694250016105736E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.39627752547598 0.301218380388857 0.132152910272900
-3.886925653787050E-014 4.13887191723479 -6.572937563563112E-002
4.228411291943231E-015 -9.579107368605949E-015 5.45699994388062
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.23840978516045 4.06156379546647 5.33931997169475
3.58139345334434 2.13460694772423 1.32823504745277
1.10014831539578 3.90124060810704 2.63350821567062
3.52588537138833 2.12096344163912 4.14583844485232
2.73198713441568 1.28437059255623 5.40511142825130
0.434696747961629 0.766393205196702 1.22767065430778
2.14647403850320 3.29014456814583 1.26310466187819
4.31004339726880 3.01567023686469 5.44867370890659
3.03451283718362 1.32848472878799 2.69677589507926
0.481728113045217 0.776607546546293 4.11850152612142
2.13853457338958 3.29346757638593 4.08572319882849
4.37834212433953 3.03900859096393 2.72612111835906
1.76002803657666 0.973644858893032 2.66356985814103
==================================================
Total energy (eV)
--------------------------------------------------
-89.7516374832489
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.53938740711183 -0.262245364712250 0.878757939751766
-2.12398013858607 1.85428201430715 -1.30989044109705
0.349493458518240 -2.43520251586254 -6.213988927922427E-002
-0.753303580114414 1.17231612146661 -0.107923122738406
-0.686883484472855 -0.579135664742789 0.978925695710349
2.24733476179839 -2.52704541622336 -1.04199261676277
-0.981080132556351 0.277193597457804 0.690151218597142
0.589358148349271 1.54523891805630 0.369723858281236
-1.10292305754174 -4.003734494331963E-002 1.15439796090271
0.487951111542428 -1.73632250856832 -0.395803639153571
-0.531105874815434 -0.105251920290578 -1.49575698340009
-0.887329215008292 1.903516723692520E-002 0.418152100386339
1.89932856678971 2.81176592567564 -6.540347393009828E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
27.1347864894386 138.586194666262 -33.3872799615754
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-18.5613549607314 32.1247274404519 -101.259374307059
**************************************************
Configuration num. 138
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.804871151607262E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.42972552102765 0.295826095950020 0.133210441404238
-3.993283623421992E-014 4.14404937286552 -7.804747782776986E-002
4.850168579378643E-015 -1.013553479609867E-014 5.46273184503878
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.31583782899630 4.05752723895954 5.40766078351456
3.59681288968314 2.12696722203385 1.39708709154031
1.12910915346292 3.91375996661776 2.62397134860217
3.49554871799514 2.12866788998382 4.18503283625826
2.66248872672199 1.27810064906615 5.50450141342894
0.417409466611709 0.658004879772674 1.22392496273482
2.15980069399705 3.33655324498977 1.38859315811589
4.39159331431990 3.04192836802047 0.139547132884050
3.04794679018262 1.29100595489348 2.79457204699930
0.452823298866899 0.624830539999586 4.11510323014794
2.07011597334832 3.23010362318964 4.03409833354882
4.30637611607131 2.98297479611821 2.86867940547286
1.82949305733596 1.11428775464961 2.76129250884033
==================================================
Total energy (eV)
--------------------------------------------------
-89.9341570346210
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.330260613311145 -0.165116401976115 -1.43246925264510
-0.511453240287752 0.850746153772348 -0.159934279478603
-1.74718717854276 -1.47894933270448 1.50615152946263
1.18075771365299 0.396285802548152 1.10585823934495
0.468611196065873 0.193724310966274 8.669544707288948E-002
0.208718601091196 -4.297366023247610E-002 0.723212828510676
0.200210781606120 -1.13622610560061 -1.07793022251730
-1.29612383455328 -1.16171333962161 -1.00466689025325
-0.830102998726632 -0.607287915105082 -0.551908256233818
-0.853237209697212 0.867009392199370 1.50415739453386
0.945851916025925 -0.189594126193432 1.02252547343478
2.06620751497404 2.04594222791201 -1.52663064407785
-0.123347086507482 0.425589774243189 -0.191509847159636
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-51.5379634889731 48.9000364680943 -64.8621024347724
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-57.1736006477872 65.9727230213369 -91.3645229787711
**************************************************
Configuration num. 139
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.804871151607262E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.46039703581239 0.286140587148869 0.126878868877941
-3.923140339570709E-014 4.14843839686323 -8.984541343091226E-002
4.889123554527734E-015 -1.270508524705361E-014 5.47064870595165
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.36029728288810 4.04867265883541 5.40528655472040
3.59927022653828 2.11024008567942 1.45908681650933
1.10895593817763 3.84881482795031 2.69503932776119
3.52835401334414 2.14337273562623 4.29895622860538
2.65501334201725 1.22157585336998 6.008182578150280E-002
0.440356012128487 0.610983497782864 1.26438802959846
2.15383757242280 3.23177984908644 1.38715086792987
4.24329377291722 3.01114633511256 0.135031466779698
3.03212460282305 1.19960784873844 2.88356991836407
0.438096148845799 0.667491127095921 4.24283716116942
2.09645910335677 3.16708764712159 4.15968679191749
4.39534234286119 3.01287230460071 2.90738087086512
1.79757391035911 1.17669985887039 2.62983674341406
==================================================
Total energy (eV)
--------------------------------------------------
-90.1261085317733
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.198787226016719 1.30584389299323 0.810091338712322
-0.543429750975549 -0.732036351244558 -0.129620107521920
0.712025977200804 1.46902342047755 0.280053850626731
0.349001029432283 -1.43686698130951 -0.433550802116954
0.426685665708551 -0.358296392188086 0.770741170940442
-0.654335239367603 0.476800823927612 0.542754054549269
-0.577279110290047 -0.325057480115910 0.524040382372770
0.793561179964018 -0.183905613547122 -0.125276768009521
0.507491149801086 1.78542588681395 -0.752944224006806
0.428499563983423 -0.557954473402207 -0.243015481327304
-0.207022317792250 0.462944019091627 -1.05425428923665
-1.24816071418898 -1.23503393251006 -0.835496442386988
-0.124421038549701 -0.667611831338671 0.642178499930474
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-91.5902460503369 -13.8744034364635 -91.4036262901146
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-22.7120171654786 73.2137987521270 -73.5374262745050
**************************************************
Configuration num. 140
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.804871151607262E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.48409836587921 0.277139944409598 0.111642939934229
-3.636482432258258E-014 4.14661516615992 -8.589378250804661E-002
4.104574375114889E-015 -9.961911436106130E-015 5.47194187556371
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.35623173852864 4.10956248208856 4.679916923983827E-004
3.57645660812699 2.07656018311461 1.55374533124605
1.15301406064824 3.82331545725107 2.71075276347383
3.57047955185021 2.01273995262938 4.35144761044733
2.72144190148958 1.13437565194758 0.129709199120754
0.436168518945479 0.602651722611188 1.34319925598861
2.15995938545563 3.14743143645381 1.37093690657968
4.32613187283553 3.01091158459110 0.211418683079329
3.03287420525341 1.20486083344366 2.85441976159505
0.427389419237757 0.612163545684791 4.28272354822930
2.14960679381419 3.18119158048886 4.12516256504475
1.755905626637059E-003 2.61400373429775 2.77081077582025
1.68155026843181 1.08213546458062 2.86716788530645
==================================================
Total energy (eV)
--------------------------------------------------
-89.9834938446161
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.07198463688848 -1.54236455975420 -0.200269322251823
1.19344100412967 1.10654301354599 -2.33309099974614
-0.113393951279639 -1.58506013549234 0.167348749054374
0.283020478133308 1.35133722013460 -0.327954191490399
-0.153569646717463 0.306328903623740 2.362789741517755E-002
0.116342391441752 0.124805433910568 0.377373210798150
-1.01324099450440 0.993118390281329 1.23558674673405
-0.648215714357903 -2.01863652651594 -1.08743110289612
-0.178819583450065 7.048146349508161E-002 1.52850320702684
9.250485849947174E-002 -0.166416599032757 -1.904842635481406E-002
-0.341366932628668 0.304533805824976 0.495369114336989
-0.815634520091251 0.486150772112651 0.241431718058943
0.518972715814057 0.573738994527996 -9.977503006365904E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-152.200878463432 -19.8088738480845 -108.909379534010
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-24.6637844898173 39.4980383127612 -90.0219206432611
**************************************************
Configuration num. 141
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.804871151607262E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.50002995880478 0.258356735654216 9.010716978697964E-002
-3.881249595063984E-014 4.13215880409153 -8.096722318113403E-002
4.105450473541406E-015 -6.679270069316528E-015 5.45859290141174
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.42204796617351 4.05230506107454 -1.360896099515875E-002
3.61363997555275 2.07519487216359 1.44847519809280
1.11679412687744 3.71350509889970 2.71604673335047
3.57721294406952 1.89264636432500 4.30973820702688
2.78778843169734 1.08010487840975 0.219898162797413
0.489090204273906 0.499305976690649 1.34250590767899
2.12349123142573 3.06940303571258 1.49213923863138
4.35166924794133 2.78222879908980 0.100094586580126
3.10033921473116 1.16652077882768 2.89409763290034
0.463891939437695 0.572686865511994 4.26357395754751
2.13455064759989 3.22526813443375 4.16402283533997
4.44845882222223 2.84946183118896 2.93333755861813
1.82118181060754 0.945273202175401 2.95148568599671
==================================================
Total energy (eV)
--------------------------------------------------
-89.8724460816543
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.143282919390283 -0.160941114246821 0.978972606705787
0.152807840239903 -1.08887847785346 1.72662239482388
0.224955840325660 0.827653134193477 0.797047343970414
1.12780535441271 1.64900842295143 2.060141298310190E-002
-1.11672682022481 -0.375156426758439 -1.22709180262738
-0.902882267099565 0.686432557422812 0.481139305905888
0.874016330196970 -1.847765909895570E-002 -1.27279422461391
-0.159740872152338 1.11330107456447 0.689261087227256
-0.807852480613694 -0.214435977541004 -0.928811821070844
-0.327112377022323 -0.327144941251443 0.467844900923308
1.17816144180058 -2.25048772551556 8.351673403990585E-002
-0.692912302081125 -4.930891374468524E-002 -1.29731383257621
0.264333950856646 0.207185220177322 -0.517020265671600
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-57.6192675766083 93.6964315304035 -76.1946988436641
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
18.2229693967507 79.9265029540442 -62.3342871410800
**************************************************
Configuration num. 142
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.804871151607262E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.51130198796565 0.223053772233793 6.346882210480795E-002
-3.784103151267967E-014 4.12516016351376 -7.755917242277670E-002
4.031296461087666E-015 -7.114687917009169E-015 5.45899155346307
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.49192508085747 3.99570523398779 -5.840030214495091E-003
3.71042985487510 1.98567574108742 1.47112267554915
1.03471605141216 3.76136647606203 2.74231668747282
3.60358477083941 1.92608127669026 4.34682542203562
2.75883921667944 1.02541414621512 8.273833361531487E-002
0.353805003994018 0.461535255150139 1.36569417840082
2.17679169430043 2.99877139172231 1.45297495561214
4.25664845099788 2.83523907963389 0.110795313846621
3.09138435466841 1.10119768203038 2.91370177364815
0.435140923340925 0.548876247570785 4.31666392752704
2.10515346159867 3.00615853713902 4.18442993625006
4.41752071852879 2.84653236679168 2.86003171830739
1.87800626263668 0.970958221664889 2.81655907982855
==================================================
Total energy (eV)
--------------------------------------------------
-89.9377375628424
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.226223045240170 -0.650125390157104 0.966454358024307
-2.11242069318987 -0.260764651211291 0.993253525677399
2.10736247606434 3.323277721182209E-002 0.353835840667889
-0.804294866285945 2.730783954015659E-003 -2.14933166437587
-0.614888159971626 -0.351071924275279 1.17296222931285
1.77967452713737 0.217105711648630 -0.786999303839377
-1.46454639924752 1.41814714267954 -0.317966908233583
1.31540782593164 -6.646961965561524E-002 0.695676434054577
6.641096834791964E-002 0.481344479334325 -0.695139693353298
0.768358788841110 -0.347704493727913 -0.143705732591046
-0.340863267096351 0.690113759190283 -0.130491594958006
-0.818658865382763 -1.14954070782011 -4.636832705007354E-002
0.409419021457356 -1.315320296665574E-002 8.924314777503035E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-97.4610381350003 62.9674885074082 -77.7926760462132
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
100.610350722094 65.9959607057569 -33.1401644614789
**************************************************
Configuration num. 143
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.817323192376933E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.51487499255087 0.197579406339094 3.129602258786984E-002
-3.661782965440178E-014 4.11813936274147 -7.930338667028111E-002
4.106522795848601E-015 -8.537838395970767E-015 5.45952452948904
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.52696512564314 3.97309669341920 -7.434728040415050E-003
3.64267573505493 1.93857715243898 1.45293070606757
1.03098531566277 3.79322119766610 2.76854592671544
3.55857075069838 1.93799006273883 4.25777481259219
2.74743156026819 0.977311247061840 6.794675903582476E-002
0.367619516650281 0.504992586101264 1.28429263879705
2.07395019644514 3.06882518756029 1.42868056479152
4.16436453496398 2.85069271163162 0.118455078387586
3.05426563719090 1.07680144100240 2.85535518871832
0.448160917394647 0.560583673293120 4.36843017884789
2.00570019853940 2.97475823416940 4.09861594469753
4.37503999772738 2.73001176935632 2.79869317945578
1.83896562955959 1.00341318838596 2.77059173426716
==================================================
Total energy (eV)
--------------------------------------------------
-89.8684369451958
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.08885256842769 -0.433898048206808 1.24947119475109
-0.818449720034409 -0.261447717718624 -1.10074837886898
-0.426177812601904 -1.51857083574093 -0.632792491653179
0.383878660857811 -6.808813356284549E-002 0.354009376187549
5.892787458347700E-002 1.09814121309888 0.281331463934915
1.02895861585339 0.251685977833993 1.08321048314547
-4.311303722145140E-002 -0.350022695471037 -0.122601092062929
0.461469924361035 -1.00087438475524 -0.938011698150697
-3.159633529598641E-002 -0.472284377134508 -0.290891801146081
-0.192361463015461 -0.132686162170588 -1.60442906875336
0.765921085526004 0.471073566138355 0.683775579435855
1.05434681775899 2.36976716573416 0.928424198457951
-0.195365470664023 5.220558270281294E-002 0.108867069302837
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-74.0073946458000 62.5609532075162 -121.951540941978
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
108.132581220206 53.5566453953066 -24.0436030102232
**************************************************
Configuration num. 144
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.817323192376933E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.51682702519233 0.191893170229876 -5.365478343632607E-003
-3.570691980171680E-014 4.11691694214745 -8.300747569940455E-002
4.122864759840381E-015 -9.044703006825271E-015 5.45993259192533
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.55792719768429 3.89030520748204 6.826554339960197E-002
3.63454504625730 1.92025710055748 1.38025613739751
1.03576359011045 3.70154419354545 2.76183797096424
3.55252768526552 1.84070361105783 4.16948274721321
2.71804901550024 1.06898333233774 9.020123421298006E-002
0.492763100283243 0.557299225152560 1.38142584321850
2.09110266567786 3.04505742332063 1.51252224450085
4.15176868266303 2.82281109126906 3.480025766444480E-002
3.05738695581604 1.11050426700880 2.79149005222596
0.438330486711329 0.556290622260324 4.34273656800183
2.01168192609663 2.96955676906299 4.14851375363645
4.34757012923209 2.85011392802878 2.87940341767872
1.60499608744458 1.03487395075459 2.84707179495763
==================================================
Total energy (eV)
--------------------------------------------------
-89.6899676919988
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.29941920687018 1.52667279457001 -0.613461389059956
-0.202544935361693 -2.892588403559712E-002 0.563656160496510
1.50778913843427 1.51617589688892 1.46421176329077
1.28589896804219 1.56488314172081 1.86818277915452
-0.495864507629669 -1.59813997672810 0.254965430700467
-0.507115238185964 -0.153330291064915 -0.585796815681540
1.151544272402912E-002 -0.114539940468276 -1.16904944795873
0.962359574734635 -0.177836834605616 0.716434239265389
-0.748762875746991 -1.32616199563150 -1.11407136838724
0.275822988793890 -0.391241322420351 1.524535292918219E-002
0.728348385530698 0.427662488150711 3.432896703978615E-002
-1.03191193656939 -1.06498786024679 -1.62878033645255
0.425154888034841 -0.177019178989399 0.200564246977388
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-84.9404554550507 69.4861470063750 -129.975449882827
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
102.254639015476 52.9662147768377 -12.4687610337886
**************************************************
Configuration num. 145
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.817323192376933E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.50555708799871 0.201121920702891 -4.025841724794772E-002
-3.773477351519957E-014 4.12808779242890 -7.300791502652622E-002
4.107732197203755E-015 -9.465564901327131E-015 5.45408101702030
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.42243851189513 4.00638137581257 3.810645181182332E-002
3.58215631327510 1.90523195075228 1.34837882948748
1.09684211934570 3.75054408834559 2.75931611799120
3.63601330875109 1.89064717447748 4.16820619108351
2.76239045020186 0.981510680955431 8.652885516272960E-002
0.538152546633820 0.650397280375677 1.38823018585729
2.01594993575195 3.05746982265855 1.43952012215696
4.22047209182576 2.83950368884225 4.651811397863770E-002
2.96638610802085 1.04583044938689 2.69717396382710
0.386144798225215 0.565162068201387 4.29679766725329
2.01876316203920 3.03991511714015 4.14861113615754
4.25098403850740 2.85974749713988 2.71016327268492
1.88011121464408 0.949687556176815 2.95365312639177
==================================================
Total energy (eV)
--------------------------------------------------
-89.9780696080375
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.530584317789697 -0.720591583663996 0.492375334381463
5.372618093108054E-002 1.03986970008215 -0.129257939620668
-1.37842169241924 -1.96069104150179 -0.213676019431297
-1.18697203075776 1.32499609070624 -0.208901034689401
-0.338838368787359 0.501366965797790 -0.711020323217465
-1.11380352299918 -0.168181995034024 -0.245788087235850
0.629462319526085 -0.487061806147840 -1.01546117194883
7.535052324742467E-002 -0.472281011566842 -0.485595197538314
2.53961834723629 1.16353545097914 1.40031611925433
0.696549874175180 -0.446914090350221 0.303096468294740
0.297447634855718 -0.439504922656080 -9.192815495472318E-003
1.23244728754479 0.279474577291286 0.939756912398264
-0.936329841661910 0.385084893887316 -0.117803296746924
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-64.2683546591989 36.3145508844816 -110.641989676289
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
26.7378193065399 25.9225990052735 -26.9874641218432
**************************************************
Configuration num. 146
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.817323192376933E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.48846499351782 0.210454296512428 -5.644135960876952E-002
-3.549600686549547E-014 4.13982491542182 -5.121616078032992E-002
4.109460185356162E-015 -8.855530349540611E-015 5.44543230625011
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.34524633698221 4.04046393792186 5.740116658937622E-002
3.58192220156754 1.93301651705695 1.33602045902494
1.11323466446505 3.71157209409868 2.80881933343915
3.60110289109195 1.95159889054922 4.11903255579210
2.74863336790314 1.03869153189746 -1.088008604962706E-002
0.446712619497697 0.736883250403318 1.32337077312567
1.94055510399532 3.05236502357635 1.37131758779728
4.21073103935451 2.86694060620900 -1.034281967256099E-002
3.00339290183032 1.17841053522047 2.77942581061727
0.469098185078336 0.558206348945720 4.24712748233009
2.04702055600989 3.08702581013029 4.12209591988643
4.33909568831605 2.89073353639638 2.70035245511370
1.64852411597743 0.998215799034706 3.00112953868332
==================================================
Total energy (eV)
--------------------------------------------------
-90.0565644296189
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.628307928048174 -0.432826537352841 -2.727281871225212E-002
-0.985801500844242 1.07158210177566 -0.721852639216128
0.668855768980370 6.588311003216299E-002 -0.897654108830540
-0.423849166192583 0.849016565229609 1.25129600349773
-0.669579694903490 -4.631438842499116E-002 0.944615101386472
1.11137465950136 -2.10810796160163 0.178422235605571
1.18229718856442 0.555998790631540 0.306963985605072
0.305927867570195 0.257549328997108 1.778698405757544E-002
-0.429073063197508 -0.821076215567173 -1.19228228591551
-1.49054855245055 0.904760850408578 0.573512633323126
0.337006193417526 -0.432978759572011 0.102091150701967
-0.849735361807767 -0.108258250383122 0.367974945161134
0.568225441092229 0.243236541725465 -0.904166100105395
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-52.0267731823139 51.9129472324506 -78.6881985313310
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.8614369840535 24.8778751486318 26.9940173379253
**************************************************
Configuration num. 147
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.817323192376933E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.46804334449137 0.221068363904180 -7.004407341892153E-002
-3.352234067731711E-014 4.15175722392079 -3.303043056539795E-002
4.329804735764321E-015 -7.635762768971543E-015 5.44337177527766
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.30164095221620 4.05177505362422 0.100156448945005
3.60081207326515 2.05954121545922 1.29951658238177
1.11263309559012 3.75549304812624 2.84855369874466
3.55704942299660 2.01950124293018 4.12353747928336
2.62186336165120 1.10296634730932 0.115185318042787
0.447977877768491 0.666908999348255 1.29231239985524
1.96075173020069 3.11332529191514 1.43852945097248
4.22934377769840 2.90514689823248 -5.991015227415384E-002
3.07207270754472 1.23150991167704 2.69393572964568
0.444685784389733 0.577073863863424 4.23258684996408
2.07457812268695 3.09053155710551 4.15568729012109
4.30567181125748 2.96264359582148 2.70611792673373
1.91806640145196 0.791809732734406 2.68279875508316
==================================================
Total energy (eV)
--------------------------------------------------
-90.1120632450588
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.68828644186135 -0.439707518317936 -0.966384605718257
-1.15948354417394 -0.839503728541613 0.187292556905615
-0.486308566505884 -0.838254122283158 -0.356842273322024
-0.842112159675789 -0.613444565826043 -0.198526752919150
1.41810947823563 0.453221901952626 -1.24346509436681
-1.39507615456018 0.728772697572750 1.47694539322544
1.38009055771051 -0.434196869901361 -0.854926361640007
0.388900495403811 0.337863367218398 0.991517476558993
-0.669597353892453 -0.545616736115044 0.707613256181625
-0.518456436358083 0.658775611446976 0.280339050913208
-0.332094101174451 0.242185234692049 1.935508551310973E-002
-0.299723950067797 -0.273106846924819 1.317432666342642E-002
0.868479412279951 1.56485818307957 -6.730938553969031E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-39.4562068440322 83.7945929473404 -30.0998281927051
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
49.3211765101658 24.2467960723762 11.1751801752396
**************************************************
Configuration num. 148
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.819605176951779E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.38165958935235 0.294135800869529 -0.122175063617801
-3.188263518328299E-014 4.22927752579292 -2.186802605104933E-003
3.545756089083525E-015 -9.739857778397945E-015 5.41537951940038
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.33384784729351 4.06868009181205 3.505437401167770E-002
3.48816144338695 2.03874490932067 1.26142590942616
1.11522705352980 3.80306307312694 2.74511974750659
3.58200279930552 2.15581041560530 4.04621990326550
2.55084083029108 1.14883539635477 5.504330474547037E-002
0.343058373017829 0.566760995098843 1.30350683677032
2.07704115896796 3.24464431759333 1.38431647760483
4.15997897537700 2.97430594996159 -7.163863582892109E-002
2.92180583079158 1.27341232629768 2.70953296959023
0.418131890490714 0.671952283794323 4.27087124150000
2.14778399313298 3.25354620558658 4.05414242691193
4.34960016871980 2.96725899532443 2.71129011819997
1.78690419969936 1.05200790486268 2.68122371362526
==================================================
Total energy (eV)
--------------------------------------------------
-90.1936975974363
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.242903856981091 1.83620368579645 0.116208356605237
-0.875269829748219 -0.329307280577140 -0.486713450794467
0.495507552350292 1.88762898562712 -0.127822602499720
-1.74055996509965 -1.66622955177068 -4.555181710807105E-002
0.692677205009642 0.722997001870120 -0.328066909048098
1.01842643013929 -0.881307816437576 0.267949731401342
0.134701521528209 -0.655033570724045 -0.356924303225243
1.40528742881245 0.931368227179735 1.89780711198543
0.455728591787174 0.834933672693873 -0.189694185671017
0.585881184447220 -1.90245341422770 -0.610575209153101
-1.13026437637656 6.353190850893679E-002 0.580437397816426
-0.934801338183328 -0.422460536308202 -1.03370355968373
-0.310214554359264 -0.394036143892972 0.314689187127166
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
14.6688387402910 1.01655028322351 52.2221680071382
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.65397022793005 22.7719696368862 60.5891726380015
**************************************************
Configuration num. 149
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.819605176951779E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37479523504179 0.299925326448704 -0.106657679497129
-3.224911846371810E-014 4.24452119045961 7.384544700181896E-003
3.921669301494812E-015 -9.581314218133549E-015 5.40919238986620
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.35413625366950 4.12227161097435 3.871088318821361E-002
3.48621674551161 2.09356948548542 1.27344157520155
1.14262527286462 3.86159498393924 2.67761973649159
3.53189143781625 2.16462437148425 4.04693092545657
2.55830229198769 1.38308582486018 -2.470381131858389E-002
0.403644436954964 0.484051912372128 1.35009192663670
2.12116019616262 3.32050807741617 1.31418673768382
4.29122449236589 3.03162586577906 -1.656928635844310E-002
2.87211525608855 1.44487672656871 2.71054778254068
0.388081359376381 0.451956391876687 4.13946998909068
2.23465723888718 3.36460919829684 4.01815460024688
4.36887909305499 2.95388914260674 2.65651612852720
1.70328892275913 1.17406750538898 2.77968459475702
==================================================
Total energy (eV)
--------------------------------------------------
-90.0754753812548
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.248573764248996 0.391335677858081 -1.92001592808137
1.04958448246469 0.839370033591647 -0.542300732072749
2.746369597137871E-002 0.692528906593424 1.59452229768572
0.924731740849565 0.316503677130431 1.49792467695300
0.291393416570456 -1.81354540128353 0.157884369532406
-1.45041575635601 1.74367964523224 -1.27323498683036
1.14497225629365 -0.281189021979451 0.709927354397014
1.651905115087361E-002 -1.89754496461366 -0.330472027673167
-0.470175204785784 -1.27394196282425 -1.23281135207589
-0.787507683098659 1.65937909725556 1.19683382768027
-0.999357162729815 0.370555753961226 0.681552375070985
0.830877224336217 0.238561819215022 -0.451788463572141
-0.275480060324906 -0.979679136669122 -9.081647352607526E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-7.62188267392701 25.5728149173670 19.6332579062790
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-22.5462178898546 8.69477702162707 52.8115265212457
**************************************************
Configuration num. 150
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.819605176951779E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.35982706700180 0.317134495851102 -8.900738455147232E-002
-5.069643338061232E-014 4.26157774027965 2.429716948564983E-002
2.282000045334347E-015 -8.052773331962150E-015 5.40476861421603
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.39932285098051 4.18572606614248 5.39638897406815
3.51837314375259 2.24054649868165 1.33230736554912
1.12072977265973 3.91026618345918 2.80197322407664
3.49878681060968 2.21399473392032 4.07403218293940
2.54786742275330 1.36408516712610 5.35744696599457
0.306068654909656 0.549308038183928 1.23368968734200
2.14581792138514 3.38149265534148 1.40445706521911
1.193253953245488E-003 2.60472258040517 5.40261560699982
2.76474254634107 1.47340511584688 2.70112755240006
0.265610059687825 0.491161470741626 4.20050308504630
2.13543945433469 3.44910524866012 4.04135053788968
0.133477419393144 2.61702378687470 2.72198362241064
1.64387055666375 1.13498942116666 2.75427291241025
==================================================
Total energy (eV)
--------------------------------------------------
-89.9678922915778
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.34878393203076 2.11493073536405 2.35460699966929
9.892037892622861E-002 -1.78250371534631 -2.01286712456742
-1.34781909654211 1.84722130237496 -2.41434401332424
-0.170157335136830 -2.03639993931091 0.325945115607211
-0.359037623476696 -0.292836973283751 0.286451258265196
0.675977345943044 -0.683957678068590 0.992618270855112
0.609204747237231 0.629451730719201 -1.29201418131241
-0.450270971472786 1.22393436760257 1.21239088298971
1.95308792157684 0.977982627582465 -9.051509987851941E-002
0.621964420315298 -0.188208666550503 -0.888434903234345
2.01050920789562 -1.19646463786884 1.15021200727073
-1.87150817640743 -0.510232892788296 0.644127676122740
-0.382413500855413 -0.119960831506025 -0.268915082805492
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-44.9534402613346 32.6564890378641 15.6091518426916
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-24.7927895258100 -3.40354177260026 62.3936046621456
**************************************************
Configuration num. 151
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.819605176951779E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.35348745045239 0.321021160067357 -7.153536851356214E-002
-5.322826412861392E-014 4.27935985138338 4.853354702053912E-002
2.260830332846921E-015 -1.023300784916487E-014 5.40311541792654
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.35630346290113 4.33814749158021 0.111805263209345
3.52072957029606 2.23987924216252 1.25559982699619
1.07849122339866 4.01873243934705 2.80599228891081
3.50600756910209 2.21645715465473 4.06730665784456
2.52879353084726 1.33723492551929 5.292743405224706E-002
0.288056016085987 0.491897036158199 1.26087540217113
2.22792958282515 3.49249240084760 1.40420510341689
1.303564907808723E-002 2.60973059623792 5.43129583160942
2.84007321391653 1.47073668250479 2.66993306812216
0.277285712595169 0.459337061590673 4.17052431139720
2.24443455702785 3.46908654361592 4.15062090017450
5.000128816706213E-002 2.65424089892822 2.73933101639340
1.61931452190985 1.27759341966115 2.60675351689266
==================================================
Total energy (eV)
--------------------------------------------------
-90.3020245736357
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.98665571758222 -1.35413499788218 -1.00277840059695
-0.969647850513447 -0.502876020482768 0.883533474607030
0.786271405559376 -1.02113379073820 -0.282959418715759
-0.553748630871793 -0.238208513435896 7.125811217717049E-002
0.303001346202236 0.924412680019440 -0.911694064662595
-0.332313459647862 0.521797521973266 0.838127713860643
-0.953683088374982 -0.101742848733785 -0.228084356491981
-0.270046251907949 -8.958787628380203E-002 0.266144531369220
-0.145960324925021 0.250231342003195 0.118302330374389
0.362109181699177 0.807638009219105 0.334765420511509
-1.54054502322511 0.388505417180134 -0.744379793235305
0.960212775747007 0.933954979691262 0.257473955722728
0.305901943940825 -0.536308119566140 0.397434879495390
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-60.9032529296575 -20.3707152820568 -11.6244985836606
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-12.7746325908467 -18.7098425825322 16.4568912512070
**************************************************
Configuration num. 152
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.819605176951779E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.34830465960069 0.318404032695930 -6.306590070375065E-002
-5.410685458258171E-014 4.28786944257296 6.339399280620868E-002
2.078466312780212E-015 -9.809232888283837E-015 5.40601431028949
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.41160526578140 4.38897991628739 9.119690803197807E-002
3.53704494084307 2.21972900914724 1.26554177536634
1.11158618690231 4.02192061318011 2.83323627719165
3.52801077633746 2.21977640410432 4.08364467921761
2.55034671995842 1.42383545453543 -1.857808057278983E-002
0.215520027610911 0.494541612404292 1.27553856955353
2.13928574095694 3.53637482789420 1.36256274216076
4.32940980967701 2.95645928829053 5.34048710061586
2.87892149716208 1.50132819389205 2.63825987155140
0.255692292451488 0.398248716707036 4.16335255323100
2.21496321396630 3.53542956621859 4.17593438384429
6.968724172943022E-002 2.74145514825232 2.76336223331258
1.78769579552085 1.21558902751762 2.75812917876614
==================================================
Total energy (eV)
--------------------------------------------------
-90.0939068765906
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.314357337087910 -0.595248815379947 -9.031096596995475E-002
-7.119169679922231E-002 1.04069713569111 -0.424889299192307
-3.779782202907320E-002 -0.234780510545944 -0.853891441512345
-0.275031567875111 0.153416841593765 -0.568173543470442
-0.909351149729003 -0.351708004573386 -0.172632106615976
1.82005051355593 0.578910690666933 -0.298458133533832
0.901790224606028 -0.989466041949506 0.806282655839719
0.283779509990208 -0.374935648864290 1.37833564027691
-0.138295631080636 0.834310310686717 1.39990346551001
0.101714740588312 2.48969194651242 0.669260285723439
-9.926639656709933E-002 -0.732700506604673 -1.40670242405178
-0.474664797988059 -1.38291498573667 -0.161268987087794
-0.806346924495732 -0.416405098110324 -0.286576602261166
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
15.0604138406469 30.1460431002617 -16.1662960535868
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
17.1098189477395 -38.3559126457211 20.4420328036492
**************************************************
Configuration num. 153
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.833046745446354E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.33030713578227 0.312863333635907 -5.009183570061541E-002
-5.301966547447204E-014 4.30524326083261 9.085135194466017E-002
2.119663892356525E-015 -1.031430206852215E-014 5.40813077884606
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.40520446473281 0.114254562283007 5.38172680085433
3.58012080243545 2.18572840125204 1.30000471908190
1.07608119953427 4.06190962795922 2.79656126262797
3.57206684364512 2.26830897444226 4.06632029618882
2.42901216857616 1.45091323515253 5.36975259407445
0.248212504413498 0.590082240078220 1.22078490887915
2.06571637979311 3.48351474255482 1.40151978460477
5.399969711687763E-002 2.70161395536648 5.43759710126460
2.82273308501394 1.59181654261741 2.74710101064648
0.232439682911273 0.575185761757680 4.18011709361522
2.15694954102361 3.50168214126235 4.05147178135044
6.744182042967393E-002 2.74676208954896 2.74011976695793
1.69659680979755 1.33807616997118 2.67845176876170
==================================================
Total energy (eV)
--------------------------------------------------
-89.8842287489920
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
5.832065736418049E-002 -1.59357410958846 5.405598005805029E-002
-2.47192637055371 2.56692526765417 -0.657575049239822
0.997191062270526 -3.649864420050249E-002 -0.745574827454418
-1.46484090181397 1.31343072669001 1.56149922640707
1.65430528571621 0.342980444383881 0.527023992010611
1.27133138815327 -1.41511159499474 0.430585180136767
1.07729219404695 0.614142062542777 -0.750415395224383
-1.90838566472713 -0.380377754925980 0.272181271960089
-0.427525823111678 -0.938288817867357 -1.89045793102196
1.60641353172537 -0.846349099232450 -0.294974749769464
-0.190079926145783 1.07733428629381 1.27148192624891
-0.150121960061487 5.883908050335181E-002 7.195601368970254E-002
-0.103631818948193 -0.740363974381756 0.152233843000567
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-6.48272972894675 33.7210937715022 -17.6224801519553
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-26.5821843461608 -22.2552240027752 36.2804586188985
**************************************************
Configuration num. 154
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.833046745446354E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31299016188385 0.303492758264724 -4.203084167873019E-002
-5.371135524888938E-014 4.32003852238135 0.109215055978971
1.837918202494962E-015 -1.014876155640443E-014 5.41583823501594
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.38287012070215 4.32074447051727 5.45342694712832
3.43995116187279 2.22764431901049 1.31510444484887
1.08587850270878 4.02894742794203 2.67147556537273
3.51013683619292 2.31310618236463 4.09987515129998
2.49698754611889 1.48390666383628 5.39925922321754
0.283737294289337 0.521682429339563 1.23583405506656
2.17540160292002 3.45803717088750 1.43246934233403
4.27990824533926 2.95373172464288 5.41695835983578
2.72227582452142 1.56837953056870 2.71618938123507
0.398725001317885 0.610862062208606 4.10006131039170
2.21699223285838 3.54397017094263 4.15865420660503
9.652379198751761E-002 2.71651269500616 2.70249874220871
1.70724046633076 1.14949941203902 2.68791554986271
==================================================
Total energy (eV)
--------------------------------------------------
-90.1864693328221
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.505013356116169 0.764809940548228 0.229627360865603
0.174598957662286 -0.397351261739896 -1.04280030200013
0.253104676855484 -0.322309064527036 1.53753871768584
-0.977998315330308 -1.48541173888014 -0.230396745229059
-0.252724734713461 -1.84284224114128 0.337525930468469
0.239015805545020 0.132782308053069 -0.497017914702508
-0.557119597550659 1.35314549592198 -1.69140340170766
1.24200646776077 1.62680234812303 0.786973882896154
2.31309897220416 0.746238029775125 0.583870765268322
-1.19572851302601 0.114717873458685 9.073100479526858E-002
-0.322887665597855 -7.234075947710152E-002 -0.915422832341552
-0.896937106801181 -0.542862500123805 0.789370953113938
-0.515565694170489 -9.510764163085478E-002 2.642443424458775E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
2.99563312502778 22.0145988059309 1.18006619726260
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
9.89688221554278 -41.0381305203891 27.9764820680461
**************************************************
Configuration num. 155
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.833046745446354E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.29258531485328 0.301236678177413 -3.666381360185770E-002
-4.743230107747745E-014 4.33583123551976 0.117975423148153
1.640292951686412E-015 -9.866537837155492E-015 5.43114514820735
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.39134713691223 4.36759343215991 5.43327483843624
3.37619671442063 2.19614367369320 1.29969777867413
1.09846022389976 3.96260122812105 2.73986579804921
3.45308819240996 2.22939902318182 4.15615225782470
2.48566387702985 1.35023742518709 5.40914551314972
0.300283332406515 0.519185748313325 1.18502596181935
2.11865200877162 3.47823731928392 1.31310230350663
8.899232391095498E-002 2.67356359747385 5.48149338603127
2.74713607202083 1.53999449740194 2.75275843056035
0.279385514072872 0.617547079874425 4.10878747042629
2.22383961807921 3.63660290405709 4.04742307129684
0.118978537579186 2.74107208137985 2.76002553923407
1.52514815588099 1.15654360636208 2.72452779587270
==================================================
Total energy (eV)
--------------------------------------------------
-89.9838132637419
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.71162018298983 -0.157279173696997 0.404500845557650
1.91107078049227 0.222863490912281 4.201115936851160E-002
0.817710104284674 2.81978657504839 -1.09272682441713
0.897123692654430 0.724333597492653 -0.797622138868228
0.628532519228477 1.45802038931939 -5.512561379258935E-002
-0.167845630068314 0.412204599874905 0.604956374137858
1.04419536986162 -0.319935519992129 0.397739982551972
-2.46344688758203 -0.459151942099587 -0.355421456569021
-9.993165595432330E-002 0.630314847106836 -0.921316837272490
1.36766036150948 -1.29273528271524 0.747949648087310
-8.368162834300821E-002 -1.44045282975546 1.18152147327605
-2.45014109918106 -2.34831386251964 0.118614826611653
0.304346428619237 -0.289154426873724 -0.269214412505003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-28.2942311054480 -18.7844558798802 -52.1242215166031
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
12.9846423350167 -30.7207028759323 29.5084086466747
**************************************************
Configuration num. 156
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.833046745446354E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.27749047884001 0.300206421086330 -2.701245937487133E-002
-5.040456422722735E-014 4.34809802454032 0.111089647042204
2.051708576004624E-015 -9.157751745484868E-015 5.45182803346574
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.31956182892621 4.33730714948019 5.48855852161652
3.47457003349005 2.22273726803695 1.27499031289036
1.12363513737394 3.95945502633377 2.77437102121843
3.41259721606123 2.19486116544621 4.14827519362295
2.48966747261229 1.34392418497907 5.37308787928657
0.266494653243512 0.558019515619842 1.21162360708640
2.12081164272868 3.40922272870693 1.34526269128546
4.25086344076908 2.98212574823504 5.41129432824579
2.77826436368237 1.47367906811170 2.67409969172635
0.337826534870724 0.503786886700127 4.18583792160651
2.15705777006889 3.49589980219227 4.11824648119068
4.20028040356345 2.99362040584482 2.69834991333896
1.67348312866497 1.00113945319897 2.61413517247613
==================================================
Total energy (eV)
--------------------------------------------------
-90.2609882219281
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.33754452506417 -0.558570913908839 1.24140211803884
-1.03259509377018 -0.571758070102067 0.377925380938376
-1.63167924294602 -1.74117613710273 -0.127327960405366
-0.169857210295601 -0.637812448924456 -1.31508308906250
-0.213157490559887 -0.108220269802892 0.548640932231265
1.45233125990161 -0.968811553966165 -0.116689500396325
-0.974500689549318 0.936047881403805 -0.324332017523013
-6.174273253355994E-002 0.184013203508643 0.322133346836337
-0.662913465959773 -0.261880512972080 0.571132561243396
-1.22080785306919 1.21615353208868 -1.88729507191106
-0.338646380654985 -0.631337866888439 0.152220851141835
2.97171726270125 2.07372428835799 0.502303531902450
0.568352726181449 1.03789292193121 5.569197945468807E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
18.9639416809061 -42.3596788789387 -39.2855168321490
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.96998850327334 -53.3283982139808 30.6437329310873
**************************************************
Configuration num. 157
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.833046745446354E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.26283505113414 0.295605318619587 -1.242688921686072E-002
-1.722728748370229E-014 4.35403823218995 0.103926037062089
4.173660761848547E-016 -7.344388331897263E-015 5.46387190319193
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.34784635395580 4.32664125852741 5.55396167665908
3.49221179824550 2.22409399082560 1.37063768998501
1.12568637505639 3.90822295309054 2.84228666213574
3.42284490061138 2.17633319242866 4.10319914952697
2.40784419847243 1.33840989312083 5.39868341797407
0.304847266378751 0.507915895267435 1.25540532409669
2.06969259559811 3.42788674994731 1.42028766720593
4.20230111549150 2.95413863263978 5.43824906811226
2.77190495055047 1.46691294581800 2.66801286300142
0.257103587865566 0.520653920207581 4.11888923100507
2.04661190474534 3.38295494040417 4.16104727726828
2.836335755063625E-002 2.76529739066307 2.77873063179470
1.75664653408580 0.966699435001018 2.65484466093227
==================================================
Total energy (eV)
--------------------------------------------------
-90.1556087484173
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.571832835658571 0.482941219142209 -0.706282133181790
-0.483610573074395 -0.351307779043053 -2.63084634036005
-0.159305785816503 2.20401563837900 -0.667357325353954
-0.556560983180992 -0.683705666136081 1.82746671913251
0.798922020480144 -0.378448270530332 0.275963731411403
-0.111196888262501 0.638906181390264 -6.389194103438343E-002
1.10603661190360 -0.514647584659924 -0.734465986735014
-0.326588248320984 0.223147205599502 0.778175317746757
0.423225760842774 0.864163423330549 0.916699650178665
1.27387187739651 -0.423615783660978 0.804996032229357
1.05033802580689 0.187780259721033 0.563951081876259
-1.93583492775632 -2.31602718678292 -0.378091928264348
-0.508587085921574 4.930583625873434E-002 1.956733031107362E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
70.7746011740659 -14.4170875551572 -62.7845708397445
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
42.8878487416615 -55.2177941576496 4.92006086621520
**************************************************
Configuration num. 158
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.826802738362814E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.24731383421517 0.281198398224508 -4.879007265341516E-003
-8.502808496462801E-015 4.35445555237058 0.102022055871289
-4.598336761429970E-017 -6.895825136916503E-015 5.46827445365178
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.35862737605165 4.35806983937536 5.53183086186409
3.45955599376129 2.18464905622247 1.29938174416355
1.04919939302533 3.97192310924881 2.83561525284146
3.35315530443813 2.16927781925604 4.23154270038552
2.53339797619396 1.31063595263124 5.44097874531336
0.338597421335730 0.558500333544095 1.23415850305191
2.07057777282330 3.39215381361861 1.34829058937722
4.19548605879749 3.01309496183972 6.639078763316668E-002
2.77701964772646 1.50307318190483 2.75906544277108
0.311647128362568 0.503618774092570 4.16560760527262
2.05848030235949 3.44698023067198 4.26088909403647
4.22403862349221 2.95809474725338 2.82608365238442
1.81406126359023 1.05128463512117 2.70502975066561
==================================================
Total energy (eV)
--------------------------------------------------
-90.2798199883605
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.215904084884742 -1.00605892013415 0.718741693031438
-0.792688044598599 0.408447692859213 1.73572398563793
-0.325262962902494 -0.872789332149862 -0.320159532891547
1.46624024179863 1.16798805304587 -1.08316323649800
-1.14683389350834 -0.654591005776784 0.837798910858806
-1.039695720488097E-002 0.218090510077200 0.470087341305616
0.184836406373408 0.194350337962769 0.591821559881896
-0.129073662867203 -0.613003153631092 -1.11371495040339
-0.686420614952859 -0.350439184476365 -0.470556431863063
-8.004086455999151E-002 1.18405710365615 0.456663588043335
0.950089845055067 -0.840932090255624 -1.22218465138502
1.42213822780636 1.58536366363164 -0.513382395612374
-0.603613632805473 -0.465820785923448 -8.066720342385258E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
102.136249995286 -13.7179347450375 -18.3932201172681
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
50.3483804965809 -50.7350271854033 -7.84417177156155
**************************************************
Configuration num. 159
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.826802738362814E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.22632324572395 0.273761632373799 6.641932729691906E-004
6.363515255869962E-015 4.35172728360810 9.401210046410455E-002
-7.817741208737991E-016 -6.049936494924264E-015 5.47170760730699
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.29381408588889 4.28546341514218 5.52397716295720
3.41295975388563 2.13429202690755 1.33367620957779
1.00646248988609 3.99671649538660 2.76506156935066
3.35267026901806 2.20759460134188 4.21188034860692
2.52009423145622 1.23761864962647 6.342307580436117E-002
0.332079144985811 0.521801949331876 1.23528414285953
2.10474085973350 3.46993869336041 1.38052633393170
4.18555541642045 2.92144497773699 5.50455879235082
2.75687016274857 1.41517649900156 2.75174257679928
0.269986360938402 0.627402721712199 4.26522155165382
2.12170907916493 3.46168992937332 4.15196689061926
3.401922693156403E-002 2.69665999009035 2.77892630751114
1.72812581671110 1.08732886190491 2.83021948805474
==================================================
Total energy (eV)
--------------------------------------------------
-90.2528175125467
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.926906854242154 -5.128405242025758E-002 7.139233914705212E-002
-0.804047364143745 0.344269579262296 -5.867501491237107E-002
0.999053833375540 0.174926180933493 -0.420794087854086
9.939180856540279E-002 -0.715177473802156 -0.349158040886655
-1.16204290641491 1.10059296269122 -0.809033297908515
-0.329945779993276 0.258014294096239 1.12246077442878
5.531580830958112E-002 -1.15966800171035 0.312838580439112
0.527992234326540 1.43158441539611 0.418551713623000
0.416010512158892 0.895289164624581 0.471757664795585
1.46198999808304 -1.57622514966121 -0.997596927975147
-0.936294217272046 -9.642688830148001E-002 0.516105739774739
-0.530245111516280 -0.388352652976299 -4.011859361492231E-002
-0.721119410574315 -0.237885488215994 -0.232456673935428
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
101.589454792297 -33.4356451745249 -14.4807723703955
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
28.2252264439747 -31.9321482747649 -3.82563376098486
**************************************************
Configuration num. 160
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.826802738362814E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.21138089940596 0.267036554894150 2.317738668429774E-003
8.911934491908228E-015 4.35150800989535 8.441327536707303E-002
-8.314646825319251E-016 -6.545781450846520E-015 5.46914210747117
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.23558567159891 4.23151060373592 5.54159197201761
3.33387428345360 2.11539471379741 1.35433456634356
1.08907862570326 3.94483799535915 2.67131906897863
3.34844437889245 2.20282169646021 4.17947366331669
2.47626183757215 1.30773574836469 7.575223310701375E-002
0.261709371552254 0.446673718696422 1.23728208124867
2.12746589809499 3.48282775490160 1.37583984532871
4.20988485637629 3.00249380015469 5.47739722673670
2.77942400185243 1.42583197781209 2.81132155140314
0.342260047693864 0.549922900531945 4.20621671793868
2.15047419268367 3.47046972820352 4.12161044563555
6.882854133809667E-002 2.65420551717784 2.71240438776080
1.53928423128256 1.03785441301836 2.72810980477099
==================================================
Total energy (eV)
--------------------------------------------------
-90.1627675385721
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.785162527624502 -0.249301691120031 -2.14883932284003
1.15952347491786 0.480451925188215 -0.583619863877776
-0.249630457622809 0.113874242313131 2.11080862584431
1.24145359374011 -0.490888047924669 0.916987502186752
-0.662490877903941 0.465526421220745 -0.715826218318281
-1.766477427669491E-002 0.908802086883431 0.686029856877677
0.319636415709697 -1.09227471008737 2.291258173788006E-002
-0.384796291101428 -1.00671302839764 0.684832824437999
-1.72094067528146 -0.423940891745311 -1.15209383030017
-0.321512904400096 0.469709264993513 -0.403584524244642
-0.826020004993450 -0.110397388262653 0.183545865535582
0.252247114841067 0.512281498970264 0.163049777085294
0.419073296437911 0.399731923355747 0.238410947863110
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
77.2305519441167 -59.2630311859150 -30.8943574422855
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-16.8673495142554 -8.31403581190052 4.53420358000226
**************************************************
Configuration num. 161
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.826802738362814E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.20884908659387 0.262015187648604 -1.415145818952848E-003
7.441519594919853E-014 4.35071829165173 7.957226310966817E-002
-3.520751028893276E-015 -4.622241914695744E-015 5.46099730825078
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.29388933713075 4.25215479181757 5.46544075938368
3.36002160048108 2.12288744292713 1.29148263147436
1.08461888589381 3.90657809465013 2.83487900260441
3.45895061943583 2.12120120828528 4.24328912401276
2.35015292939957 1.35970215277980 5.35754464613563
0.232728578186953 0.453271391095639 1.18163514227742
2.11867259634124 3.38211646703751 1.37629754026073
4.17420568187829 2.88992729015798 6.960946983814459E-002
2.72671927307096 1.40638741962946 2.73474141493799
0.262662788549492 0.508983880069482 4.12794020870373
2.03982318554198 3.37349274117251 4.17024671860041
6.043144492475476E-004 2.66223606807139 2.74236876948576
1.65338571557954 0.941681324754005 2.68996423854383
==================================================
Total energy (eV)
--------------------------------------------------
-89.9461737406787
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.257246470390710 0.305753361559063 1.87482001041767
-0.900422486583809 -0.997960640639562 2.22285219464455
-0.725879588358020 -0.996281408936994 -2.07643252822509
-2.47008680463514 -0.328962287334312 -3.63135185942708
0.566576430096217 -1.25703981105453 1.31941680941400
0.708636407388651 0.208364160035331 0.200381654412691
-0.958176156036422 0.762759515171576 -0.439963538678739
0.889520036495411 1.13901510770412 -1.23625726926660
-0.311822948704995 0.517647024595583 9.497052083196253E-002
1.13952839947824 -1.15512864234022 1.00360417477835
0.632296685483594 0.442434606786940 5.358901006258503E-002
0.680332641546010 0.325599083486339 0.864320701121366
0.490082576690696 1.03673267122733 -0.242919018020750
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
94.2067078683784 20.1889348226796 -9.15553376552889
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
27.8989400135266 -39.2773783517395 -11.5995042163075
**************************************************
Configuration num. 162
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.826802738362814E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.21705422934638 0.261647433578626 3.346816232834544E-003
1.446111598339009E-013 4.34529189830636 6.819461112579872E-002
-6.436583661508103E-015 -2.757159597481298E-015 5.45641740758145
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.36199262699240 4.27025851179395 9.102508661142059E-002
3.33811936930562 2.10526717917965 1.33972527177138
1.14077872273142 3.96015487281774 2.83435341730273
3.39772771891171 2.14203506122340 4.10098369148140
2.38622849039368 1.23715982482243 5.43424207095240
0.276847615193302 0.509765973931279 1.19208449881381
2.12644075951262 3.44585502059254 1.39434814432350
4.18452915313331 2.87657807986285 5.42704865850518
2.70058332182712 1.45303750765575 2.72972949783129
0.324254115731005 0.353548915037776 4.13020450351756
2.08775932836823 3.31939688432861 4.21831790922251
4.728011536879321E-004 2.69825539829276 2.75237424536442
1.46562405199778 1.11409010824829 2.66523820450928
==================================================
Total energy (eV)
--------------------------------------------------
-90.0148822934975
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.31174432072055 -0.819704289765577 -1.17555330681920
1.41211851711748 0.636142843034331 -2.44781036796351
-1.20373352766653 -1.40665924673810 -0.146430130636739
0.406735819528990 -0.430934372502315 1.84102318768847
1.61843005388443 1.38884619355825 0.159754157851470
-1.048579712015007E-002 -0.323564530240110 1.07963745797846
-0.186260267392538 -0.719286443713971 0.597216557397351
-0.600293122359366 -0.628968532646931 1.19675609985465
-0.616612272181117 -1.00321958419612 0.156291312049205
-0.917903480574547 2.15433574837405 0.736436583463822
0.112749942391304 0.884010149234720 -1.39391556619572
1.17420629359570 0.212100489799803 -0.539501157334740
0.121407539040977 4.785909918882179E-002 -6.041819657005335E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
97.1302504108641 -8.30420568433040 -37.0899496957686
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
22.6992298194255 -44.6462722637397 -6.22681261940899
**************************************************
Configuration num. 163
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.798487731930449E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.23214850525453 0.255195565967206 6.088890284647659E-003
1.481331790772676E-013 4.34375488260055 6.222230596279632E-002
-6.526168433822465E-015 -2.205297403068062E-015 5.46441535445647
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.33770105472690 4.30037971877945 5.51605767646597
3.42931160363210 2.09567454803632 1.31053854000227
1.09681806945424 3.86684630018412 2.83171652372483
3.41290981332194 2.10497660583786 4.17189540471635
2.47004127980643 1.30828157649409 5.46255401479583
0.327336785516651 0.543270719923278 1.26290310728598
2.10645148181107 3.42165158634310 1.46509503940477
4.15794187636326 2.89585418563578 6.171299443059311E-002
2.62821152372363 1.48286248350190 2.69827214692556
0.243610418653098 0.457440701426474 4.25958548944971
2.11750960232500 3.41749126543205 4.17419907310952
4.19568622708358 2.97620528865104 2.75416126616040
1.59106845540496 1.04597889395598 2.65381528927271
==================================================
Total energy (eV)
--------------------------------------------------
-90.2700134800530
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.331997659357826 -0.533302352213779 1.44815374837364
-1.23872480279735 0.322037426017548 0.843495782525613
0.561582099680310 1.11320670600042 -0.701118217159987
-0.735506318683404 0.178093748928904 -0.210767259917999
-0.949584735291180 -0.577791888328435 -6.301444995074802E-003
-6.057556151797410E-003 -0.317523696489361 0.131338817249152
-0.210588261297243 0.143497970871427 -1.88753347869196
0.993657198971173 0.922995535750470 -1.25353282428197
1.29137048023932 -7.934875718859499E-002 1.15292249722440
0.508869626398014 0.534516389701302 -1.14292564628885
-0.363010366508612 -0.105036462021534 0.517500038587725
7.234237402713650E-002 -1.40661535305656 0.784127083460020
-0.245112953070380 -0.242724264114812 0.322439075147684
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
97.2022526102565 13.9757797889842 -25.0276673677364
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
44.5842610861428 -44.8282572885709 -20.9242122724498
**************************************************
Configuration num. 164
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.798487731930449E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.24653971749527 0.253958473655249 1.488087019901244E-002
1.468169857512087E-013 4.35715707901094 4.485620056347273E-002
-6.566064361307256E-015 -1.872744920495974E-015 5.48296915827714
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.31372095905539 4.27615122627712 5.51417988982086
3.46832613020654 2.13277865376567 1.34625789155506
1.05257763092096 3.84853115605483 2.79526446061327
3.41329171465396 2.07203581270365 4.27067394592299
2.40493687635725 1.35063003040126 4.845103968202110E-002
0.339449576372268 0.566174877001534 1.25556119907631
2.12610545619292 3.34994175767416 1.28061747043914
4.19749861999495 2.99615420076368 5.48230360796143
2.74450848256038 1.50904078510519 2.73937156021561
0.246588537405961 0.527291301392105 4.31047193725483
2.06395438154236 3.40740055400288 4.21930295730593
4.21274115479386 2.91576912036677 2.88626271253703
1.75919927844221 0.925962823492262 2.81467811977001
==================================================
Total energy (eV)
--------------------------------------------------
-89.9617754434771
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.483277173592040 -0.319662504388888 0.572778617478770
-1.10307062022859 0.601248331877284 -0.739682785021617
1.54917772598325 0.989918909590412 -9.033873853689918E-002
-1.18923622363560 1.16294323632695 -0.671165920425124
0.720023311793527 -1.07483978338154 -0.499333756866537
0.139306639823096 -0.697991739263602 0.983311972103130
-1.20807384033299 1.26435027153993 2.00108981937042
-0.124950810134109 -0.864755527723199 1.44000541543916
-1.76935438093909 -1.55898172212044 1.31591277271107
0.805625452657914 -0.329265171434714 -1.50258610499066
0.255283681918789 -6.345948320785628E-002 -0.948578876363081
1.03729479827353 0.658411418223696 -1.49035808195139
0.421542665978807 0.210300807475667 -0.366514542431979
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
52.0342149005088 -2.51600201262864 -32.8226572605827
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
38.3801197302758 -6.44074369423672 -15.6149751154813
**************************************************
Configuration num. 165
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.798487731930449E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.25067025728566 0.259937786349692 2.335006551224590E-002
1.440756835636203E-013 4.36717715374136 3.363524303274387E-002
-6.556392327624765E-015 -1.670015432168706E-015 5.50467796286856
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.35683993667201 4.26546872048015 5.51302018433196
3.43210697961608 2.20103791694854 1.38710838811858
1.14037566053016 3.94426932056535 2.77012084172496
3.36900685525300 2.15936092319338 4.33851881489364
2.54444474281333 1.30308775374823 0.117458539159594
0.344165094078406 0.588852861804955 1.23392021041592
2.00571732577821 3.42597697197059 1.32841016330595
4.11790289708410 3.01961100928093 0.108771809999188
2.72732194580238 1.55227878276306 2.89881049674880
0.344308169347892 0.522007632623427 4.22499446400179
2.13074005744626 3.42980385378933 4.23475827486497
6.928337310981859E-002 2.71937702227038 2.76460920518729
1.78533485993383 1.00315935448813 2.73782424125883
==================================================
Total energy (eV)
--------------------------------------------------
-90.0716578041743
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.46199471149159 1.73250823380400 0.787948378774520
0.186314018804826 -0.964312590970803 1.46703511158135
-1.24483543616392 0.388602563809768 -0.233581629595696
1.23626180729931 -0.288936613079259 -0.651132066713116
-1.27394149592289 -0.643377863678217 -0.917879316533713
3.867103907679515E-002 0.126701137768003 1.24662780635616
2.00456569029881 -1.34321047629558 1.04966026587477
1.30739472760629 0.384242152076995 -1.29824743139004
0.298610085521410 0.131685621950635 -1.72563670579351
0.286791584264318 0.621232953448123 0.145802210662556
-0.236170534730950 3.093400913717016E-002 -0.346516655668842
-0.850594015426370 -0.279289120783850 0.319215372543342
-0.288908497649763 5.648163737014038E-002 0.163709453180970
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
68.6077162884852 -24.1558514768278 -57.6655501509585
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
48.6170536705497 -1.26655927219904 -11.7936071111067
**************************************************
Configuration num. 166
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.798487731930449E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.25445891499399 0.274978960435930 3.411742783205769E-002
1.474267681281861E-013 4.38208599532085 2.072960096833490E-002
-6.582029182156306E-015 -8.934554386132701E-016 5.52248646319561
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.25595368391939 4.31889189790024 3.569961889057700E-002
3.38759929899018 2.21213828906703 1.42535805771069
1.10996444107296 3.98864682127008 2.75857636602414
3.44242779071578 2.17473212641776 4.31230816971160
2.56509703860795 1.21625261036660 8.521955332770655E-002
0.382946140883403 0.575646972482109 1.36397443215205
2.06161599027752 3.43425619865696 1.39939625743967
4.16536691302963 3.08271632271947 9.701771668136738E-002
2.73643936211769 1.61559375445990 2.81249907645592
0.287624250447541 0.598940325589100 4.27459734833953
2.13696522207015 3.48867538665141 4.24930810368997
9.094261176741746E-002 2.72944010957628 2.82127364672799
1.86432971386548 1.00198210423115 2.80364087221921
==================================================
Total energy (eV)
--------------------------------------------------
-90.1958783004875
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.09523442278096 -0.451592996319961 3.186863827019226E-002
1.03389119673664 0.501843090264222 -1.72636499413633
0.146806191546536 -0.108755798324251 0.643807745884687
-0.752776144766902 1.10752773797974 -8.700805789035838E-002
-0.593365373929322 1.55540648499613 4.645221192081680E-002
-0.812024510217346 0.732371711838822 -0.175408824699961
0.632056247818766 -0.271006044115769 -0.548247411575655
0.257938024022153 -1.01158563780617 0.205351951398668
9.190759510160419E-002 -0.456597170495368 1.40665748965337
1.30884924378492 -0.473893773178830 -0.170819346888637
-0.664674828715708 -0.348359526867147 0.112245264643190
-1.05534418465678 -0.362008892096657 5.725114642217510E-002
-0.680274919752021 -0.396234730152280 0.201414550294720
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
27.1532839179203 -91.0986091387980 -94.2690924383297
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
20.4679364066128 2.41615650660337 -45.3076176184044
**************************************************
Configuration num. 167
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.798487731930449E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.25143318765369 0.280937600775069 3.281401912189830E-002
1.456025566530722E-013 4.38908838338712 1.052525522009770E-002
-6.612017022100687E-015 -1.854163101517024E-015 5.53479152414257
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.27092267535171 4.29063058541133 5.52189159251785
3.44297222255322 2.17888178072290 1.31644208314373
1.03793827710335 4.01207199335840 2.74988142476981
3.40135486405279 2.24458106085289 4.26088364855157
2.57651875462049 1.24865854374197 6.870141367291345E-002
0.352958940903023 0.673220638833799 1.44891570690344
2.09470395912822 3.43334894313381 1.38179973484952
9.981439062790580E-003 2.65449906284352 6.529543411877614E-002
2.75389546927174 1.53400554917474 2.76042988381466
0.340048734494816 0.592319532105153 4.30193941235220
2.10623915416694 3.44189447022415 4.21103316745910
3.779437719553250E-003 2.78471589643244 2.89926562865929
1.83261498843670 0.919149342298315 2.98287729036342
==================================================
Total energy (eV)
--------------------------------------------------
-89.8420096609793
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.49917615939874 0.179019152170027 1.67325280343292
-2.27715900931171 -0.444646130740349 2.02641170132457
0.745477543679156 -6.818812703222099E-002 0.101178227043347
-0.175375269525374 -0.980732506532667 -0.645792453805150
-0.886793734477829 0.536488773262964 -0.671577296091399
1.84851823901527 -2.40180844661130 -1.71903233784238
-0.768650058981598 0.662574656266696 -0.522292777965711
0.250529946535745 1.99975431322387 -1.08164528193792
-1.536580951885732E-002 0.291666030338493 1.61878368158486
-0.201140785556256 2.087396694311697E-002 -0.517104354441968
-0.190405538097739 1.040371959809953E-002 1.05191791631776
-0.185875161859968 -0.225094935316870 -0.880424393338745
0.373866413340883 0.417430511479736 -0.431890146525938
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
30.1116640429776 -90.9624172356657 -116.374444586512
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
25.5035357604001 -0.474465912925271 -34.5390488682017
**************************************************
Configuration num. 168
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.790157339890491E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.24975098454811 0.281245511424541 3.382276228197112E-002
1.493146220822942E-013 4.39147633841870 5.234349733351453E-003
-6.568640195926963E-015 -2.299846489371038E-015 5.53692888284055
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.38210194748709 4.29659914548186 6.025567675638457E-002
3.39612311470043 2.13972092239128 1.32282524710654
1.00330402889904 4.04895149009645 2.72593061012903
3.41224200072828 2.27698871381689 4.25068444000162
2.58272035752069 1.34974200949047 5.55802976927235
0.414883949784586 0.650286367934127 1.33513355828065
2.02396316634268 3.42459818332944 1.43218911657400
8.425024770498003E-002 2.71346541155729 4.696224730414515E-002
2.73488925009929 1.58973261386715 2.85773454531099
0.428955731468234 0.553683199271869 4.22976757705601
2.09983362272649 3.48821642925018 4.30669128432910
4.18699359606167 3.12368853608179 2.82470938385528
2.04263547957647 0.744363327674467 2.46807441775020
==================================================
Total energy (eV)
--------------------------------------------------
-89.5977237146485
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.07053501207382 0.441114511231117 -1.47870864257820
0.743277941749097 1.96319722911930 1.12115377922780
0.239817377654689 0.213148442391322 2.57773680708717
0.970930154080063 0.116259532979549 0.495880464968433
-0.707393456684737 -0.909351208671094 0.641266760108676
-0.682294852277834 -0.505577975558517 -0.102146493759851
1.46163137533672 -0.602878174498705 -1.75764497415256
-2.00131897081328 -5.649181992388179E-002 -0.131256325249340
1.286532597803237E-002 -0.506526698203604 -1.69873564617639
-0.860115722262676 1.30438228590216 -0.245773193219151
1.50580476462938 -1.04210937834588 -0.836513686556378
0.118369926559970 -0.584500168249482 -5.657452269219548E-002
0.282690036567768 0.127610335887160 1.46433441982791
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
37.9979230736852 -53.3357572106957 -157.568719091908
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
23.5073038895951 28.3117837306572 -4.28692020062798
**************************************************
Configuration num. 169
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.915692035107886E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.24094755929595 0.285875960005250 4.363730203879683E-002
1.524835355926122E-013 4.39287454920920 -8.464006311836428E-003
-6.597679590317864E-015 -2.556480595656090E-015 5.52705364946738
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.43841010466044 4.35762005855624 4.158454865584141E-002
3.34196731327958 2.23654145142665 1.40628241373665
1.03361054378353 4.04298237111855 2.77251928966850
3.49856312626848 2.32167179622637 4.29320106364624
2.49498602754402 1.38285607494147 0.105356262136171
0.343910248619711 0.574381908060776 1.30201090202356
2.06194902382016 3.36936363684345 1.38055353927204
4.21369883862048 3.08321427844878 7.024362816477935E-002
2.71739439900781 1.49194042993719 2.80241748969918
0.438142473385465 0.606132538804986 4.10485805427923
2.25151837574967 3.43785920254965 4.32110937468849
4.16297432086333 3.10411666523629 2.73292442939168
2.52453552993728 0.414200229055752 3.02451067067648
==================================================
Total energy (eV)
--------------------------------------------------
-89.6671973100301
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.541390640992366 3.140319906283055E-002 8.322605630276356E-002
1.23932613853909 -0.743671726715621 -1.12610803254446
0.264196271995132 0.652508311583493 -1.70865966914685
-0.534526362468617 -2.13580566820027 -1.37938374006090
0.447446020993048 -1.33259841831727 -0.981540992154759
1.00812116530872 0.118954168732238 0.655259970858437
-0.544847520225311 1.48064639213440 -0.788898661259278
0.751509788969155 -0.562899684449050 0.379662051547298
-0.171367152040814 0.394546569065549 1.78080866817748
-0.127241450178563 0.511877913453525 1.98440755317378
-2.43025998043814 1.22424521766618 0.208293982426170
0.995199044376362 0.182464410896492 1.66386665717322
-0.319486197972565 0.237497528416837 -0.774566875871374
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
21.2862883696477 -91.1385897346133 -101.201457500851
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.5197232933496 19.8521584332028 -13.0344206228487
**************************************************
Configuration num. 170
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.915692035107886E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.23631328895173 0.283467081338256 6.207825523497106E-002
1.543960755278856E-013 4.38786865173866 -2.612345444676848E-002
-6.729094105477949E-015 -2.330394970316354E-015 5.51811683924280
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.33165709986519 4.40925666253349 2.470036962620815E-002
3.31806030861352 2.20463073746174 1.35034488804108
1.12305354063351 3.97723443611433 2.77839904598481
3.41446689603265 2.19695560105204 4.26160183040016
2.51926889229487 1.35094546683710 0.136926490766503
0.359667797688289 0.575905440535430 1.40227741592195
2.03697196830780 3.41926157332717 1.29466728856437
4.20958164511492 2.99797510139810 0.138606679169121
2.74423892718870 1.59530603403689 2.86335748349437
0.464783714159963 0.631563638390517 4.26954131152153
2.12197458102715 3.43848232637722 4.27323886735841
4.22643297863673 3.05920077724541 2.85623080838675
2.45933152480046 0.584976869147863 2.90175734492359
==================================================
Total energy (eV)
--------------------------------------------------
-90.0588047363949
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.430295446996347 -1.36453172756619 1.13267984146801
2.17608602784308 1.08861918920934 1.00828752604265
-0.606602282125939 0.131774048426964 -0.417162422697789
1.63846498888210 2.10530447736137 1.88142054775604
-0.673599714887536 -1.72206598676419 -1.67436828642256
0.118542805417740 0.372022730491704 -7.747326910068228E-002
0.507323620315722 1.090930731419192E-002 0.841450597753526
-0.452108086783288 -0.132605415182782 -1.36771643372207
-1.25643985717223 -0.335856341425034 -0.634036184956485
-1.34736792971796 0.384058817388170 -1.18599159872798
-0.252786675525883 6.979988336493952E-002 0.498505498495214
0.530950963197906 0.700408672688783 0.281772124185237
-0.798633586438271 -1.30594370732764 -0.296175322739606
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
34.0922310675936 -20.3285988944404 -79.9413280017872
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
46.3770474430275 49.6055397157445 -18.1756612056443
**************************************************
Configuration num. 171
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.915692035107886E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.22900270398039 0.277641827279739 9.177509282089445E-002
1.533499396466869E-013 4.35559404542955 -0.107629017610427
-6.201358726078348E-015 -4.735512051031873E-015 5.51706165832638
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.32970014780995 4.28340619512602 -4.560285096042576E-002
3.41893468844460 2.13190359562726 1.37694073928809
1.07119616386026 3.85645133443777 2.77431532688098
3.35517507573345 2.18450145947925 4.26387723643285
2.61665414841215 1.18399906581761 5.52480461276701
0.486895413231158 0.628824878659456 1.38209806169955
1.99525832374411 3.27040773974532 1.23176614517334
4.12020011135741 3.10836387899920 5.092611002261221E-002
2.70809731106461 1.54746783300764 2.74733944515449
0.447618333412787 0.697606077565648 4.27053302854196
1.93484886386594 3.31661922174518 4.24072400134091
4.13764052783644 3.05399601534930 2.88508193168873
2.34666374151744 0.429289717531225 2.69163494414875
==================================================
Total energy (eV)
--------------------------------------------------
-89.9750293059774
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.542659264522275 0.263316634269480 0.890824447440527
0.453935500748608 1.17006325744454 -1.94610049203538
1.23959984680523 2.33417730636930 -0.482776980854740
0.597902968528379 -4.369079962964966E-002 0.351890772833796
-0.418476089845519 0.255206507154177 0.714895314331340
-0.925526916691959 0.581159462869460 0.396648807427131
0.218344267284852 2.292854906979184E-003 0.840904432995988
-0.818272325535668 -1.31858594393435 0.382245344888046
-1.10229537746806 -1.61089769596103 1.61689819965547
0.251589215326736 -0.758376698529949 -1.65770313597932
1.61272203503701 -1.09326180277610 -0.835069178574563
-0.544969531798317 -1.216706072934816E-002 -0.642117689050595
-3.432186319577626E-002 0.247963873680771 0.360956638250868
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
81.3474185562031 -52.0139370684320 -99.3424653025435
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
43.2601308916818 62.9904950595768 -82.2526941567336
**************************************************
Configuration num. 172
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.915692035107886E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.22287521725734 0.279791060972458 9.936455300166606E-002
1.525677821446184E-013 4.34717896201193 -0.129221347595168
-6.196263945376753E-015 -5.377082156208141E-015 5.51262323155690
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.25945224682509 4.26390272918131 -4.684567695991738E-002
3.39434176579465 2.15211091459562 1.32685873177604
1.06363677318304 3.93964717457505 2.72510069661467
3.44411685499368 2.15929871110673 4.25485092506648
2.60775883536359 1.12894897574442 3.416216644176683E-002
0.511320408354394 0.746856042871236 1.38269928981334
2.04681950629076 3.27546823724186 1.13355481244344
4.10347405373494 3.10776818384624 1.250274369667878E-002
2.69557534083134 1.44355347198303 2.75064290281003
0.453460964981888 0.682039601423608 4.12864729938680
1.99519766002397 3.23990604048243 4.21223988224179
4.10994698286200 3.10106436234254 2.84706149031154
2.61619533802391 0.333622789387746 2.88988704866177
==================================================
Total energy (eV)
--------------------------------------------------
-89.8681182917057
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.76452773683691 -1.06355141898191 -1.02195833270952
-0.974007170741498 0.396712011442530 0.142835390476479
1.92615478048964 0.452098670209286 -0.119644466553391
-2.22799542488537 0.580888188287165 -1.10602257230038
0.679325548781448 0.967191470184801 -0.221270250738176
-0.376162744115031 -0.965374678736170 -0.327923937378610
-1.14554015796676 0.380254814630230 1.93201136454895
0.656397185797438 -0.741964227355584 0.559651053155206
0.426934558930065 0.177113737626212 0.855825320987741
0.691707927468308 -0.769723711522366 0.903107824235296
-0.515043338026983 0.717406312493760 -6.468972214192806E-002
-0.239831707178872 -0.215854909169040 -0.986895476415959
-0.674169773957257 5.693023010268129E-002 -0.546267734829026
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
46.2891869894813 -109.738307476841 -71.3749164635083
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.11078386266930 78.0748701144596 -88.9259944811754
**************************************************
Configuration num. 173
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.915692035107886E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.20507514378998 0.273378918651752 7.511009479349098E-002
1.457591014769129E-013 4.34111398147753 -0.130620982803121
-6.473794536222491E-015 -5.641955311415085E-015 5.50861049840261
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.27952981562092 4.18561052686063 5.35791874217414
3.44754490043295 2.17262127618877 1.26474424191695
1.12010393407294 4.00902262847019 2.56787010474678
3.33055073640458 2.14168509913196 4.17320366348890
2.61806956345062 1.07050951863336 5.46843796358505
0.509903921897753 0.625370929527296 1.31896120765902
1.95312594620054 3.09392233132995 1.20943591246338
4.03502260474860 3.00060727961385 5.46666187068304
2.75525529128231 1.44571733038041 2.72467831706546
0.496050919629356 0.654662974005967 4.15044529796560
1.98292770939128 3.25338635709233 4.10524990768331
4.11660290877337 3.17751239231080 2.62159037394398
2.44490641222582 0.244915303709794 2.97410463888287
==================================================
Total energy (eV)
--------------------------------------------------
-89.8031907447944
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.29312721685981 -6.655297297599116E-002 0.280318771674108
-1.63398648352441 -1.15553283545618 2.03680952590828
-1.30134522212872 -1.10227680010854 4.985283380987658E-002
-0.105951855519686 -0.841559942549704 -0.737277485908797
0.169582915480961 0.804409745257283 0.248704661174868
7.407382131207370E-002 0.142778270310792 -0.215310583867893
-0.605968920183710 2.37107022203798 -0.743862373461746
1.55617710265224 1.03576836039479 -0.904079944476779
0.379551865503280 0.230180709884768 0.116654665868169
-0.311085476241983 -9.606757291355233E-002 -1.06956935771376
-0.120487395324665 -0.739153516699560 0.670709709342890
-0.677388393984678 -1.12765891012550 0.887918026945376
1.26267688073785 0.562818122979611 -0.611437996956608
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
108.663248435616 -74.3958965478958 -80.0400151053156
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
10.1453127793759 63.9649366673512 -68.7119214951749
**************************************************
Configuration num. 174
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.872028423377515E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.21002531632013 0.275543824002612 6.505938509930706E-002
1.421031051532002E-013 4.34536293418035 -0.127553592122566
-6.954472125446990E-015 -6.627184944108323E-015 5.50728572434709
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.34628861522421 4.17794304484952 5.31762748767424
3.43295413570913 2.17341380472929 1.34983778148704
1.08799839111353 3.95501471877686 2.54655970488166
3.34314049499284 2.05773267938509 4.20600164857209
2.63040434910428 1.08056982728624 5.50676585079789
0.523694426388355 0.657763142392344 1.28959798033191
1.95378224789056 3.26396741209035 1.08228505242763
4.10118037891590 3.00659124681295 5.42474863403339
2.86187360806021 1.42758689932808 2.74044831891723
0.510987450557477 0.657585814138719 4.09606698119983
1.98541495594287 3.15761601257862 4.11450546289182
4.11428033549755 3.09852490392489 2.70269330293244
2.52565354091810 0.240122576197800 2.67955456572521
==================================================
Total energy (eV)
--------------------------------------------------
-90.0492046726235
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.542997510337981 0.918182412686805 -0.277006339187277
0.166617851022777 0.159827048503167 -2.10071422678983
-0.229365647887063 0.468470530405413 0.310344891924090
0.622839683573790 0.847962409860969 0.846102412460634
0.163004195618358 0.632781044475247 -0.330287323976537
-0.204778553376532 -0.205965461828192 0.193249598165667
1.26642675880927 -1.55663296499486 2.15769232399385
-0.157551271439477 -0.279235471402779 0.973719296048709
-2.06677455307269 -1.55005900746748 -0.636927051655470
0.709055296373383 -1.16617454554741 -0.253464442592648
-0.122679189168840 0.763191824167407 -0.492140201439483
0.406752992784397 0.691872804560026 -0.664198169346600
-1.856559319770241E-002 0.292646588196863 0.279163616264819
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
100.072797258850 -60.2956745224372 -70.9528164173262
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
17.5666280450716 76.4168439247102 -47.1366370527784
**************************************************
Configuration num. 175
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.872028423377515E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.22926420490980 0.275884993415684 5.716608428156569E-002
1.405092061702511E-013 4.33563045076659 -0.109255080989835
-7.459444228501465E-015 -6.681084386092311E-015 5.50857745349362
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.38244507685216 4.19287063928567 5.35617949840883
3.46461229588860 2.11704051171088 1.22029294936138
1.08400346730499 3.95351393482898 2.56761872799437
3.41078088733218 2.13402942557697 4.13145583319953
2.74483616100564 1.07648468055356 5.41776167969757
0.538914069727218 0.624614005100498 1.29059444870307
2.09154475702582 3.19223747022570 1.17278355863217
4.19346980593291 2.96094146237930 5.43235505155764
2.82028300797450 1.34637628976766 2.67959971273201
0.579524219474324 0.693339883957629 4.07106048290186
1.94990395351377 3.16072006273070 4.13584764974062
4.02993217416165 3.11191017611923 2.66171069121158
2.56349181116527 0.294227602276827 2.75131090615003
==================================================
Total energy (eV)
--------------------------------------------------
-90.1784963151808
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.467875901130603 -0.106656719650141 -0.311323220238767
-0.665670620740511 -0.170733477673913 0.840743374599350
-0.486818999033791 -0.802590675108996 0.937738653193514
-4.315199207896767E-002 -0.183347792800852 -0.659700312355507
-0.950831603283316 6.078918269021490E-003 0.550472438579245
0.463113228008393 -0.290065899201940 -0.499733338304787
-1.51197806235232 0.803667834692968 -0.721238672835949
-0.252456065541107 0.621873432866175 0.139692231417289
0.222122335507762 0.994945879885143 8.626404261722667E-003
-0.294382907066294 -0.799857164986009 -2.634518418077263E-002
1.24419509993284 -0.137919103578074 -0.297218504443039
1.96882651810531 0.585612805316255 7.355193978829321E-002
-0.159598396817560 -0.545120903585815 -3.543438650717094E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
68.9271139955597 -76.5878082981373 -81.1369927858188
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
7.53673740851531 66.4281333942866 -55.3927916400993
**************************************************
Configuration num. 176
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.872028423377515E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.25082614938534 0.282116982228013 4.363628813010113E-002
1.393623776316371E-013 4.32402142236430 -0.103887716266703
-7.490735068564322E-015 -7.688379449643004E-015 5.50193966294738
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.49214359159593 4.21458412979702 5.40688359386091
3.44762610839249 2.10086730617802 1.18255611947038
1.12022456783838 3.91667706105496 2.62424865471367
3.46703524530253 2.16812945964249 4.03192254556173
2.74332493801388 1.17768711791907 5.40672146121967
0.567413199092886 0.657179223431710 1.26267305101603
2.07443242212792 3.22542635981835 1.09934284157276
4.17693036963872 2.97338839421947 5.38877346309040
2.83071630264531 1.42793085104110 2.55121084186848
0.617170533323590 0.588671307324285 4.04305079543550
2.12196148539157 3.17543504118295 4.14507146216292
4.15684699350690 3.13406314274676 2.66366892713632
2.62767421104074 4.28009767523105 2.70433120814651
==================================================
Total energy (eV)
--------------------------------------------------
-89.9248719855154
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.616011180081264 0.791071424235535 -2.04021667820655
0.937396311366990 0.603568726147945 -0.695441252780754
1.22305359198129 1.52254776329673 -0.574637338648727
0.823725108161051 -1.31397555323054 0.209643387680123
-1.06137233329073 -1.75410634558863 -0.539617843504080
0.680680627114296 -0.812844084403482 0.523710472990682
-0.203172836349442 -6.864749681936586E-002 1.49369594939798
1.06866147516538 0.408337425388244 5.068107183775857E-002
-0.964527774746655 -1.06291581237339 2.45146583210606
-0.603628639711725 0.643685896724671 0.196936504015396
-1.68745563369392 0.995006501699001 -0.390639960583311
0.515303844853354 -0.739561420343048 -0.327008197828774
-9.373536327402705E-002 0.786107965253136 -0.357321294510592
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
74.0641262565558 -22.3717356062511 -98.1397396529481
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.65382948934184 39.0884258294550 -45.7711344047498
**************************************************
Configuration num. 177
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.872028423377515E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.27426363862697 0.290203433453111 2.606312987139310E-002
1.410525228239170E-013 4.31338137343759 -9.710174557050519E-002
-7.413274251662042E-015 -7.440867788782730E-015 5.48971865578382
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.47559782796770 4.30769579552920 5.32354109883047
3.42656824419721 2.16006736608111 1.16425790889001
1.24743984805026 3.95674111460932 2.67929162240902
3.50661538547145 2.17263235412515 3.97918846862280
2.63784711075095 1.17766326438724 5.25853907440685
0.600260144307336 0.680437448534481 1.26701194150018
2.10305490123588 3.23388737310740 1.10492207142400
4.22257039451835 3.00497562680240 5.33270581921760
2.79899554961207 1.37382639604974 2.68213984519817
0.542928149900319 0.591531046995249 4.02805138255064
2.05924642718216 3.18218511402627 4.01609599231881
1.344864928853615E-002 2.78342099980982 2.52820071537132
2.68875914869147 0.261716211512790 2.54576277451637
==================================================
Total energy (eV)
--------------------------------------------------
-89.8453786269024
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.10672113755551 -1.83978292242183 0.311089530666374
2.01552747184521 7.613367835764506E-002 -0.201240861950900
-2.17188303034679 -1.38318972947040 -1.87334545506811
0.993268364332654 0.538991935148748 1.37559191793071
1.63282827689459 0.497104206606158 1.53277601758800
-0.864903701402889 -0.242318133328699 -0.388625540917215
-0.197704505712015 0.383006991389559 -0.439302371761153
-0.615792072208113 -0.717925316127741 -0.269395163906963
0.791693136840886 1.94627946761914 -2.32266811232240
-0.269187093543834 0.521243133944119 0.286265867476573
0.255784044271121 1.05927723816763 0.966222360267747
-0.603405151338120 -0.129851365095113 0.756711061376002
0.155316000291046 -0.704546829135876 0.255016633521353
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
17.1040482960066 -10.2935922321575 -88.1730924972086
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.798622480700648 78.0355024053538 -25.2397094907142
**************************************************
Configuration num. 178
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.872028423377515E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28572606301563 0.289837170028330 1.563600654480336E-002
1.393013515355260E-013 4.31480753141765 -9.046741405967292E-002
-7.579107967675534E-015 -7.969104393844167E-015 5.47712445591836
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.39406313350997 4.22884050623001 5.32162312419331
3.49520892005434 2.17929875866480 1.08779152774486
1.18594079134510 3.95080384593981 2.52202411028068
3.48823043028935 2.12089821515443 3.96067024436933
2.71498566956936 1.18221739884002 5.32822313058402
0.538440837438176 0.595098846404667 1.26465381566681
2.04854573439411 3.23141110715432 1.05428093274418
4.20874525280295 2.98635116758531 5.24872933461185
2.83680298586169 1.46530107011057 2.52624228039643
0.478065750502056 0.585071192978157 3.97966342300394
1.99959951556695 3.25586009238314 4.11367612564045
1.701559310549358E-003 2.77114312842732 2.55104009526673
2.69628759983978 4.31379546187445 2.54659397172077
==================================================
Total energy (eV)
--------------------------------------------------
-90.1664786676706
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
7.672921321607967E-002 0.622133256880740 -1.38376620064575
-0.346372394160593 -0.631311634004035 1.50618943126677
-0.363988710388456 -3.691796034661924E-003 1.32959810648242
-0.425397012682275 0.253554073936137 -0.258061222983185
-0.672172972826958 -0.690077612693444 -2.636267259048422E-002
-6.066531095239255E-002 0.574497634028874 -0.752559445942242
0.484591758793418 -4.268716522187569E-002 0.615015301622464
0.289653736529874 0.226062186710330 1.04214266729116
-1.24413858992586 -0.517700206282832 0.340404426313765
0.673970530217213 0.363099140839114 6.008568550308855E-003
1.67624049507835 -1.15497082854885 -2.05139282694464
-4.160928833931190E-002 0.330566726275220 -0.536435996479797
-5.746685372080587E-002 0.684280126755218 0.172439188114013
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-5.79608172344354 -27.8480189504608 -91.1821774919200
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-31.2081290483416 58.9999079765253 -30.2271733545574
**************************************************
Configuration num. 179
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.810916183583605E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28143197107965 0.290753327073667 -3.191166817993517E-003
2.003178107630720E-013 4.33158799082888 -5.992133708440107E-002
-5.191260870346485E-015 -9.817329568969570E-015 5.47111602368285
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.47026169516832 4.30621891458114 5.24853272213546
3.50467614697426 2.22808843674409 1.08977345112116
1.08187414383815 4.01990157993328 2.55309128430457
3.47845780560030 2.24882202447992 3.94220758360525
2.82304096025046 1.17322920457359 5.23026952731222
0.540285182329902 0.648213731484465 1.15728532854645
2.11779856530886 3.32033291038778 1.14417442545139
2.562824979026560E-002 2.70950554290787 5.20942399219999
2.86233311929982 1.46820227338872 2.47694545696217
0.593885561921554 0.748818675831969 3.96088867699751
2.05155449080735 3.31117917899795 3.99938333442060
4.22582274473103 3.16911494316683 2.60167308078567
2.41540712229114 0.299803833893717 2.58506057693234
==================================================
Total energy (eV)
--------------------------------------------------
-90.1836290418510
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.473870958346835E-003 0.345915864559793 0.488829538086606
0.163955997426172 -0.651704643262676 -0.118681113782356
-0.170783715270043 0.605035011781060 -4.221385877148107E-002
-1.836644748817633E-002 -1.21400692784985 -0.754501399152970
-1.64286775126420 0.247184498282207 0.676649854532228
0.350486970507238 0.223037551048317 0.309231420880573
-4.270163874567560E-002 6.110010264379499E-002 -1.89858802701857
-0.735862214068173 1.08698158272255 1.90590126965806
0.256603017339622 0.436828005784864 1.14270719937282
-8.127688884645577E-002 -0.850078739465846 -0.577306314978789
1.02637076439811 -0.641505861108130 -2.204550523848434E-002
-0.395376549395008 -0.624607670639171 -1.06684225086257
1.29907166203525 0.990778247369123 -5.327961104501965E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
53.2202475459490 -38.7994380768885 -99.6602206960894
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
27.3598764902364 46.8242189575586 -17.1961242132180
**************************************************
Configuration num. 180
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.810916183583605E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.23613390088174 0.322183960518032 -8.606147315025875E-002
2.015281720577216E-013 4.36685685574105 7.723619288238086E-002
-5.063905884497411E-015 -1.082196045272659E-014 5.42346303691427
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.33540750339716 4.34002305411306 5.23217964112390
3.52554061417464 2.26272241373903 1.01460990488248
1.22653150180041 4.05475102707174 2.46567129917803
3.52337285330956 2.24074119433689 3.90095745772657
2.67925889564461 1.34022395783222 5.17279807622994
0.529460766415905 0.701277250882527 1.10017155900582
2.10419319036070 3.36147528492422 1.10095524434241
1.824584677223096E-002 2.76408342252817 5.27753000976718
2.89104163311013 1.60170100505521 2.46849447547181
0.584627723675649 0.786360135032080 3.86576017062502
2.08277153938560 3.43821029999275 3.96646472699248
4.811882818154460E-002 2.90459766237411 2.49468337126996
2.37695573474692 0.620146463307396 2.49330540314466
==================================================
Total energy (eV)
--------------------------------------------------
-90.1905849708760
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.69592453027681 -0.438463063485446 0.233771098215663
-1.03367405049168 0.331243214486039 1.84734086888037
-1.44187194640317 -1.59131304998988 0.996898818961851
-0.792839321003214 1.11491854619959 -0.968280124388101
-0.119794422684708 -0.781357691438935 0.103522793639868
0.524780439805469 -0.537836125360179 -0.430177575385924
-9.157500367887501E-002 1.13102076692051 -1.15846680461065
0.575042347140343 1.71267934702274 -0.911953955140860
-0.118286496051403 0.572579475786530 -4.427234410438283E-002
-0.340863078072984 -0.871450087121659 0.150363958699229
0.856139342179213 -0.534299616881966 -0.410114221060885
-0.340533492934336 -0.145867488735986 0.596104706755079
0.649302296109414 1.655111260167346E-002 -5.827189469518964E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
114.089206184804 -1.80988503930177 32.0798961337393
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.82275898472929 -29.4293668335744 40.0064684423116
**************************************************
Configuration num. 181
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.810916183583605E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.23207702635882 0.329616587944893 -0.100597218961535
2.032487427878986E-013 4.37641067714152 8.292466305048832E-002
-5.116823230424841E-015 -1.175599582013712E-014 5.41636951008647
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.38807291440277 4.37293446402239 5.15731550271681
3.48206002341011 2.27866152674199 1.00484795775441
1.24899953106347 3.98490574278110 2.52561058168971
3.53308896490838 2.27036035959441 3.85846385014642
2.66893629326679 1.33451387530003 5.21638968508333
0.611118717627293 0.752206694631316 1.03327478248743
2.19262897707173 3.52484253605216 1.02972221521521
3.997204645371395E-002 2.87420209083809 5.23246702864273
2.81516133641403 1.68456409267725 2.46982237999237
0.571064379543565 0.855616718922951 3.89997503246006
2.04093108561421 3.38176195605464 3.93153416276182
0.110053619091327 2.85379638682309 2.57049457835257
2.66788281356142 0.554682907385186 2.50798835398302
==================================================
Total energy (eV)
--------------------------------------------------
-89.7742223589698
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.378179701966384 0.273517697815353 2.81142345811993
1.07236550709452 0.785695229598490 -2.649117206178783E-002
0.772937215711675 2.14985535116569 -2.06264922994782
-0.184145416087237 1.80664519428628 1.15853166202534
0.597301790654422 0.299834410803516 -1.69369915535249
-1.08404777217746 -0.341933586651015 1.64413294563615
9.538709099341278E-002 -1.23866313646390 0.360225757829281
-0.879474379695665 -0.272035832989352 0.114777758996733
-0.683068330639399 -1.11528269838749 -0.769442665360588
0.627841413514629 -2.27440716989920 -1.17170822964574
1.55492103749683 0.162464121808461 0.644580659076562
-1.28587291908886 0.107816357809028 -0.800249797602280
-0.976821802953701 -0.348315261288193 -0.197441668519825
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
73.7825672674198 -25.3010109075729 63.5769151187167
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-35.3767253437088 -18.0196010656508 55.2423371646374
**************************************************
Configuration num. 182
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.810916183583605E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.23089017900922 0.338632911610834 -0.115476289555254
2.016738206211808E-013 4.38114456453243 7.869658143262355E-002
-4.957073049987746E-015 -1.042529050694886E-014 5.41564701329371
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.45368830685949 4.43248055220598 5.25086080442584
3.52429065937166 2.28341803759025 0.994040634812111
1.24580670030047 3.98248327368369 2.49420736583211
3.55923545634496 2.34306289058242 3.85237592998054
2.80254440409281 1.26745688366888 5.01467284876943
0.615444475461798 0.762315520000114 1.08551021489911
2.24254290583296 3.46804265062673 0.908105604021926
2.925840304706064E-002 2.82920562801162 5.21626502460567
2.79538408178071 1.65917128980631 2.39584197910351
0.578511655633338 0.611282282321505 3.82931260717639
2.19531779300303 3.40610765752528 3.88302717254583
4.20830893737160 3.22013142877748 2.27299071093895
2.28787438407508 0.701693361798537 2.30527850512107
==================================================
Total energy (eV)
--------------------------------------------------
-89.7525532675359
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.04128868820589 9.885020239818465E-003 -2.33468091892133
6.207881696456386E-002 -7.930099774435040E-003 -1.29441835568667
-1.10159257771347 -0.725479246929942 0.687321897752707
-0.893852686612593 -1.60257003123433 -2.05093073104721
-1.17135211637331 0.398827001594774 1.75820566417854
-0.151022650975456 -0.716802031378078 -0.327091761657119
-1.27853678960783 -0.449372022232703 1.72785765278281
1.39796586584783 3.528039214480044E-002 0.213260031902313
0.568710569228371 0.292538240504172 3.548842730840118E-002
-0.586622131429904 1.26742325319402 -0.442790990575275
-1.05527224083462 0.583436768871111 -0.199380832685420
2.56556112045466 1.16243741042116 1.91220844620092
0.595638187317790 -0.229669287238593 0.308310900275073
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
117.539090368388 -11.8002865552687 45.8815588719797
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.77552036592384 -50.3038825693319 57.0669651898541
**************************************************
Configuration num. 183
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.810916183583605E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.24266480598247 0.351528096046010 -0.113573161903865
2.090043310308124E-013 4.38883444955633 5.793052817704465E-002
-5.393159573552947E-015 -1.288864112799735E-014 5.41430814717206
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.48813515885813 4.42451100917013 5.13121788843297
3.57990667327861 2.23125374214890 1.00609033376323
1.28531707962983 4.05564916373389 2.48549448636579
3.60680375669740 2.33480649834063 3.76430205138134
2.67493053453545 1.38927506505071 5.09066816994785
0.490412752063301 0.605388597702157 1.12996074317740
2.20972363572954 3.42436149011545 1.02738187296364
0.125334125160025 2.62943365584531 5.22578834623304
2.85857346302920 1.65848520167138 2.41867238149910
0.515431307791266 0.639188286186875 3.77343644838714
2.30207612843970 3.52145277185084 3.95889503717137
0.178816190661201 2.82551528221166 2.59039400168094
2.58236196945908 0.560167954454871 2.40055916342369
==================================================
Total energy (eV)
--------------------------------------------------
-90.1708063693636
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.06729665116758 0.211275270660095 2.09293729340657
-0.848851997363034 1.17997805591395 -1.20583196502768
-0.589554586671933 -0.546093816797101 -0.415341157443734
-0.500467325836427 -0.241391531742454 1.65473000120193
-0.539391439344180 -1.27525107268581 0.331902415560288
1.40413319112691 -0.946727878446640 -0.888562567849962
-0.214305327962928 1.06807708439192 -0.377114529017296
0.856160363857598 1.52541755496777 0.359936854396892
-0.841249332239897 0.483281255818676 -0.168185824917359
1.04392749483982 -0.917369575996784 0.986460586255500
-0.781190942830494 -9.668343893962016E-002 -1.38886162156789
9.245523605975400E-002 6.784831024279947E-002 -1.10156113200223
-0.151796107796919 -0.487122671482722 0.115979163764551
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
34.6575056448541 14.0091707876136 11.5573714915772
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-15.0978996367680 -10.4947529739967 56.4091795737981
**************************************************
Configuration num. 184
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.762904114500421E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.24952950000727 0.354555966630666 -9.720518047395045E-002
2.107002728397965E-013 4.37528179470154 3.397067609686280E-002
-6.048781067697352E-015 -1.380300040923433E-014 5.41232980957297
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.54893581796585 4.42195138067001 5.22602274990361
3.56572579566368 2.26104966391395 0.980182152613737
1.24406492921034 4.10140337095837 2.47724692138174
3.62556043789678 2.31938623245057 3.82128371513707
2.70962839544632 1.41145838368564 5.09130077681690
0.506371724055681 0.513717762936439 1.06773640008888
2.23529274519713 3.46771910102841 1.01451431404166
0.182615636973552 2.78783183345272 5.24326055308834
2.88701312086278 1.69319181267633 2.40802508894951
0.604134189312458 0.675035903035294 3.91036583746751
2.30009177256509 3.55562389562033 3.87198690773748
0.266044322587918 2.75131893949686 2.52030682910999
2.55470618310853 0.597079326017300 2.21639521283747
==================================================
Total energy (eV)
--------------------------------------------------
-90.2325031651885
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.451974689154675 -0.814273824541392 -1.77848262945956
1.12236495767231 1.79883765526890 -0.246806393292953
0.178020073728889 -1.37136180900283 1.22131347606556
0.358005412404665 1.16259617791456 6.844497283622056E-002
-1.683504918485970E-003 -0.417593153302986 0.887329632808962
-0.634420581146617 1.98084703248352 0.331058940863698
1.29199547271758 -0.234492799642409 1.536173337825311E-002
-1.23000483588641 -1.49248263716511 -0.342125490997013
-0.293327045099649 -0.537717510604609 0.107552414305002
-0.646426603298422 -0.187315579559894 -1.14820775172709
0.281208400761843 -0.293392269858593 0.212570131612923
-0.460673644026535 0.653156180769666 -9.331989454903372E-002
-0.403795063641365 -0.242488614295669 0.772176323175048
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
30.7566148429601 -10.9140149958894 6.52321634038616
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-43.1969870114559 -8.64281768356045 54.5731550339828
**************************************************
Configuration num. 185
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.762904114500421E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.25611485707630 0.339374424843854 -8.521474508672333E-002
2.119279431460259E-013 4.36812761119192 1.166458775903849E-002
-6.267936509111579E-015 -1.268128000677769E-014 5.41197466711387
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.63002445031880 4.45819445692495 5.21937472231764
3.56150266704078 2.31161092940714 0.952114408868830
1.18445354954203 4.07497905281225 2.56958888729785
3.65747420874498 2.42919340655704 3.82175953442798
2.76323795445541 1.37775042237310 5.12566980413940
0.499935399764464 0.708438525637043 1.09374855042999
2.33694749383316 3.58415562012408 0.999785620979444
0.197393664198452 2.80282684157360 5.27277603217756
2.85861156277465 1.73691956753486 2.42054935120853
0.524611742936835 0.697643260155259 3.91158303168435
2.27898991605282 3.53011972589259 3.86303107301393
0.196626445956589 2.80109661350926 2.56547406220921
2.09159455020872 0.919827910501603 2.53919851507528
==================================================
Total energy (eV)
--------------------------------------------------
-90.1636127707739
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.90357373785723 1.07971498931331 -0.685660062019877
0.118386419931516 -0.132962859770022 1.51975590028565
0.103913305604456 0.725205339100729 -1.08477716025753
-0.631014036788874 -1.51703121736213 3.353508911173395E-002
-0.682988194042157 0.954939556670002 -0.211699639811909
1.64249239702901 -1.37105476550977 4.800997540375719E-002
-6.240731430544581E-002 -0.580244437633305 1.45695342069225
-0.661891684637518 -3.793344737591952E-002 -1.36904332687043
0.295330109444229 -7.479395553962007E-002 0.175642064969770
0.769870440919700 -0.796559141042239 0.443130805813373
5.132911355528518E-002 0.497219168650316 0.933860965808513
0.287907251967513 0.720897118165598 -0.846254355487085
0.670162442682528 0.542859027858726 -0.406454149982805
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
66.2795142407425 25.4991776227831 26.6377516661359
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
30.2432594520668 -22.5863226606424 20.4358109149528
**************************************************
Configuration num. 186
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.762904114500421E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.26579358952349 0.323233074499107 -7.450721215836033E-002
2.094100892473668E-013 4.35818015323976 -8.484015126691074E-003
-6.449876395156514E-015 -1.233004031830364E-014 5.41385238133176
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.57284193668774 0.175356273798061 5.25168553840928
3.57490152299810 2.36294462610899 1.06310954826316
1.20164917684830 4.13518891193400 2.55029814753984
3.59789465603671 2.36438418882589 3.84971584439454
2.72455915285596 1.42998764988738 5.15856870323120
0.543080623676237 0.650732968222575 1.16408447593292
2.32063726220795 3.58689621773955 1.08603772573638
8.481642861089569E-002 2.74515419461877 5.25640097540194
2.95701448601311 1.58210206904134 2.37817475323348
0.518172101088462 0.635990464228300 3.95944508202770
2.33773903079891 3.59587078617479 3.88849164304305
0.185123905195462 2.87050263150320 2.52852370481904
2.09784834984994 1.04244909190883 2.33876846298209
==================================================
Total energy (eV)
--------------------------------------------------
-90.1713329806357
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.407483158353818 -1.16827500588538 -0.168608022493629
0.697464201343080 0.249459614334484 -1.33163851193792
0.659609681412342 -0.599809710070705 0.122902067143911
-0.155845808134091 -0.483099237855373 0.194632634743908
-0.724244901117229 0.114292127302775 0.237466718353538
-0.327022140710395 0.802605746760846 -1.63718584290926
-0.601064726335032 -0.139942785328818 0.107991671576271
1.43896233452789 0.840686025715158 -0.428858444219764
2.10847144633901 2.18555499575149 2.16299986116571
-0.270693871066366 0.744675182878361 0.195066825051040
-0.890643543173169 -0.281229984591750 -0.219172576168003
-0.589678016823013 -1.31778143564650 0.323846722024307
-1.74639961988423 -0.913562425241494 0.437544295889878
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
141.168357393286 30.5133257301228 16.5747713638961
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
72.5644552167266 -8.31033350827572 -0.842965273120402
**************************************************
Configuration num. 187
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.762904114500421E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.26785820836067 0.317121454185012 -6.496887455976424E-002
2.118768257129882E-013 4.34468542463180 -3.143945045059880E-002
-6.665847142072517E-015 -1.318810114107597E-014 5.41840941666301
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.56517505397410 0.154630391187573 5.25488171431654
3.60969546901631 2.35966092290197 1.04715265839346
1.24667304529476 4.06322945994027 2.48444677768677
3.61442513466790 2.29995660584568 3.86791252878602
2.61392661418704 1.51507016663856 5.25107263333674
0.488436554333688 0.692241523194965 1.03436248763822
2.20128382012418 3.57303823897639 1.19528053005883
0.113128720920210 2.74993900015361 5.22229426548392
3.02377660057033 1.57850456051425 2.53292154263188
0.579731693054450 0.669549945588851 3.96372336629871
2.31442755075841 3.56276805834167 3.91935374436100
0.258980849569011 2.81343410520895 2.48839839728975
1.95547071872500 0.986908452087417 2.55401086757886
==================================================
Total energy (eV)
--------------------------------------------------
-90.1171183713673
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.124623748743004 -0.497168674479861 -0.260473024052760
-0.367338283753730 -0.870791534815479 1.14224240833784
-0.439197361523644 0.533482264504297 1.33855306793564
0.364327079913475 0.700272514553907 1.29138261076075
0.716321399026938 -0.637209852477532 -0.368114795297937
6.279969374713405E-002 -0.446340766522566 1.12364293315817
2.42926203610988 -0.757208886358471 -2.19028915332800
0.212277995961778 1.22403891965979 0.100087765261988
-0.877151978770341 8.038473729471406E-003 -1.89806377009596
-1.02915919388492 0.120833652191874 5.404250127970209E-002
-0.104544217483463 1.960933215896367E-003 -0.608026554859970
-1.74482980462837 -0.901637508612386 0.396780027071738
0.629819472414663 1.54232426631574 -0.117784770475232
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
115.593033964470 53.4963904732984 3.38164770458709
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
58.7659662320889 37.4392118945546 21.5515966738169
**************************************************
Configuration num. 188
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.762904114500421E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30772674232026 0.328269802079363 -1.089438732611837E-002
2.120777387900461E-013 4.34764457227191 -6.585271285656646E-002
-6.841081002312309E-015 -1.329841974841900E-014 5.43420743565983
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.54052212481016 0.219613991978277 5.28367684350874
3.57801157708898 2.40491273455525 1.06902554215299
1.12505005797559 4.21306407999836 2.49623056780028
3.56767628699643 2.42104792694179 3.90641078910566
2.60786432640930 1.53246838683240 5.22692613970992
0.425441827405362 0.691087762228257 1.05898962864932
2.23102745040229 3.70380059712629 1.11987976445719
5.710505075563045E-002 2.80668485436762 5.27813342692581
2.85579477368472 1.63774502063473 2.50889874135777
0.444781635800075 0.681988590828757 4.06438667503397
2.26221860598487 3.65363603701689 3.92084421617032
0.197142660410376 2.87210205873453 2.47619345342743
1.68924827404040 1.45758013333693 2.52829549407415
==================================================
Total energy (eV)
--------------------------------------------------
-90.3339807617217
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.514910988635804E-002 -0.631896930001956 0.150275445861421
-1.06850323056908 -0.749263878218768 1.10889850801373
1.41442764590214 0.883144170442269 -0.120617463767381
-0.168431715484391 -0.387629603184849 0.619357205150384
0.480604247522407 0.682398545753596 0.234723330754988
-0.626782362434085 0.569641138752693 0.706663410365899
0.782258403755579 -0.883823835240995 0.482169017473211
0.150656773214079 0.626836587072938 -1.76927758339462
1.26438237532919 1.32441851200262 -5.177463665278333E-002
-0.954073417532510 0.501945748937353 -1.25902234329197
4.257128776633716E-002 -0.209673215140169 -0.951029171666180
-1.50185019396068 -1.00415562813424 0.756144176128174
0.137194367701327 -0.733260954621751 8.453534732863950E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.381327302049895 -46.3184216415286 -48.5595461304070
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
19.4793174533610 27.9479007171406 -21.0632600501589
**************************************************
Configuration num. 189
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.721739798964404E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31270666686458 0.324400920808923 -4.037856290307094E-003
2.094565342599430E-013 4.34755005866458 -5.267207257302507E-002
-6.972094397780149E-015 -1.328086601921711E-014 5.43340374967239
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.48367767134999 0.209531600238176 5.33668203051842
3.52378171075733 2.39297168447959 1.05075637071350
1.07100935958464 4.19698285153533 2.58916091497555
3.56450425064647 2.43588931245218 3.91195278804924
2.61779548481523 1.60868622583670 5.30022686161733
0.351808165638742 0.686097626547005 1.08813134061894
2.32090476391862 3.70259726521798 1.14496564435339
4.204366321554780E-002 2.92336390819627 5.15636814833774
2.89193827312935 1.69257013205657 2.47426251772965
0.446909436605898 0.821525202272094 4.01594001390795
2.28358067439681 3.72003065944126 3.85445069088257
0.118990145764114 2.85107966649980 2.44725609742961
1.82169125578308 1.34809514160217 2.45852501589849
==================================================
Total energy (eV)
--------------------------------------------------
-90.1471340979374
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.592957390975099 -0.650754265053682 -0.512111743072615
1.03543975918705 1.47504937114489 0.652506746765675
1.50694513966696 0.344696118442609 -1.02999771433237
-0.565740989818748 0.276632596217136 -0.831891997587619
-1.16231264861538 -1.16573019401216 -1.71163522972422
0.792345630551020 0.509551037684591 -0.370055922950310
-1.49120276202033 0.460159267881087 -0.561621965147366
0.178749693060333 -0.420624349615711 1.12483311783740
-0.503504364809260 -3.482862519906852E-002 1.28801487677872
0.126115009030207 -1.12512405913142 8.963668551257221E-002
-1.12903021560815 3.831146737325975E-002 0.744481882139696
0.721494615589635 0.901071753236629 0.962676554703772
-0.101110035514406 -0.621100678228403 0.147989011231027
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-20.7011050984360 -65.5400561816586 -25.2447510599913
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
7.24921456224444 57.0305969175425 -3.26684233270270
**************************************************
Configuration num. 190
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.721739798964404E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31129543647222 0.291909104817619 2.398050121908003E-002
2.383590980367933E-013 4.36310411730553 -7.666872975259086E-003
-6.551021406704157E-015 -1.283632453604297E-014 5.42561999690715
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.42244289280432 0.232412899788468 5.18239891598474
3.52649062957512 2.43494148346675 1.08841373624011
1.13408091520072 4.19422300557237 2.47576121701415
3.53547667626401 2.46696338067919 3.91878304410176
2.70479673932499 1.47854753027361 5.23568528090563
0.539533802102125 0.851902747751285 1.10376874782227
2.20178769358401 3.62703710923393 1.09614712149186
2.537624653795555E-002 2.91912521211841 5.13248983885440
2.87816976870644 1.75014699755748 2.45023422377198
0.338657755588534 0.736014888860227 3.86230458593484
2.22135461261479 3.64459804420979 3.86001748243261
0.136279092906003 2.90178590121183 2.42965209474484
1.99305657238040 1.21988751227606 2.49152645798502
==================================================
Total energy (eV)
--------------------------------------------------
-90.2261234358380
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.956838737574404 -0.804226507418222 0.238024370289364
0.706724868811294 0.414745122861598 -1.18106406743128
0.865538745721746 0.230287253687259 -0.274009009322656
-0.384965368271668 -1.16458600403706 -1.33977695440105
-1.02621794213335 0.279081539088730 -0.655878773635770
-1.04995655858939 -0.196077852288828 -1.25941333020240
-0.206594427281110 0.521791014765308 -0.809748196557335
0.406096543331788 0.375550275155794 1.47948825931035
0.854138244536650 0.371082362203749 1.44166248337463
1.40409759483323 7.143844490363861E-002 1.08042292795673
-0.727474157615274 0.397623819553729 0.608832648203626
-0.532334516982480 0.457121569743728 0.553809039502758
-1.28105787834365 -0.979560259960489 0.119095404352805
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
22.0129566182821 -40.1644973006363 -11.4983530863379
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
53.3472099234044 6.18959682333041 -32.6736105878144
**************************************************
Configuration num. 191
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.721739798964404E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30585109168673 0.285806266726954 4.315187571201123E-002
2.375092424010009E-013 4.36215722451853 5.374464048806021E-003
-6.426208709431207E-015 -1.290995428611301E-014 5.41436643887333
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.44275944384086 0.196847326012551 5.09980106137908
3.54137473914328 2.40061057485153 1.06865342999514
1.16814642773367 4.09361948254514 2.41215422161008
3.55704178585613 2.44987722147912 3.87183447323317
2.61551430557119 1.55229583481516 5.17448035758745
0.495370559691356 0.869927553847882 0.984531713541021
2.24648941533426 3.69853294780130 1.07311330099945
4.256367978920741E-002 2.95041123617116 5.13393780774214
2.91828774009878 1.68433394981360 2.50219375821454
0.371571339193328 0.662636874420682 3.88517743618658
2.16024916033330 3.61331647533826 3.85991587233936
8.635271339342383E-002 2.92205828395422 2.32890579003704
1.89439009138159 1.09320575318849 2.64252073336255
==================================================
Total energy (eV)
--------------------------------------------------
-90.2470294521795
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.160965483990308 0.324705614683673 1.84683844008003
-0.183790946921669 -0.512401687470339 -1.14993216539230
0.951277806618600 2.49888266651483 -0.253545761369463
-0.212924799798144 -1.09857322621068 0.789375232684599
0.140355658501580 -0.114024637835025 -0.366004364988283
3.587649574912668E-002 -1.23820639275513 0.222986319437278
-0.341426223953940 -0.555647855809760 -0.153260358076669
-0.491621189022808 -0.550275206879998 -0.338315400879934
-0.867807281864666 4.922759841609784E-002 -0.316539686991978
-0.133602720063187 1.53364626809308 -0.572362120728316
0.991558008045453 -0.496816163018020 -0.748400709131273
-0.218482913184079 -6.594390170280498E-002 1.56769057630718
0.146390816325573 0.227632774103423 -0.530559597127099
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
23.1103837858780 -44.7994731591954 -25.3932725201103
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
34.2847756892390 -0.289475469045910 -29.9301486125057
**************************************************
Configuration num. 192
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.721739798964404E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.32153906519690 0.272422665696838 4.942361956446646E-002
2.457936307205326E-013 4.35737961256968 5.056216366896212E-002
-6.160061336105378E-015 -1.358363820346332E-014 5.41420179953933
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.38040748558778 4.41677275250348 5.10113725425271
3.62775009626203 2.43201615284527 1.11921672714723
1.19422196792487 4.14006406002889 2.40747991897965
3.57135827413563 2.40056947085147 3.84729568559343
2.66399795960005 1.52691726142345 5.17041894608740
0.496268948227478 0.744194734502462 1.04293365562125
2.19698644162704 3.61221073423324 1.01212241317482
0.101923974740854 2.96426841838401 5.09028069618197
2.87219077800478 1.73398922767040 2.43350722911140
0.505041749250352 0.828289776092525 3.81052324455474
2.23285684628386 3.62209397519422 3.76214666553090
0.119286595072433 2.91534651349012 2.51058034654528
1.91517111199270 1.14940392486671 2.44166786984573
==================================================
Total energy (eV)
--------------------------------------------------
-90.1303414737017
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.810883037130361 0.810746274548577 0.828901096804945
-0.945732445393107 -1.07085446363127 -2.70312791812275
0.926343583919867 0.828201021642564 -6.153040076645133E-003
-0.859586748484736 -1.13445110525898 2.00704865785443
0.809285798208417 0.196755519886578 -0.553735269031018
-1.07535499042938 0.738694732551116 -1.37043491395937
0.732919636783115 -0.370914039293667 0.635292569036286
-0.606104847688528 -0.228827751523309 1.14185646567829
0.698574017518478 -1.116413518491941E-002 0.570584055341961
-0.637616231469512 -0.365993420045959 0.183895412301890
4.702887997266443E-002 0.200173366509428 1.09650597166142
0.126802458578064 0.499834142906483 -1.73270712319241
-9.153167233148359E-002 -0.115306282011253 -9.621484665642495E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-23.0204122347995 -57.0209878769425 -17.9098525944892
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
15.7924848686027 -7.79703519283257 -23.4882587300642
**************************************************
Configuration num. 193
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.721739798964404E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.32158798139725 0.273153700545274 2.599034469009784E-002
2.436469837199963E-013 4.35689807639717 7.580949451256422E-002
-6.193916558313965E-015 -1.333950889686326E-014 5.40735113290196
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.48648375131817 0.160623902078130 5.04186377382422
3.61550726943689 2.33887362212825 0.976633021619019
1.19390721750299 4.11891605669403 2.43322342507660
3.58952764837578 2.43874215534209 3.85394290576229
2.72780100221316 1.52415340600964 5.05683169170721
0.462299000873300 0.747094649597596 0.950018654262838
2.28183743186998 3.59230362268479 1.05998896945307
6.838065002222865E-002 2.99236536069496 5.07020529047557
2.89059722015503 1.69136677506928 2.50877976028223
0.421971463154641 0.749377285743589 3.79070327722583
2.21841098817785 3.68036813662838 3.81954209697697
0.124420897404522 2.90420186043190 2.35905853173738
1.99352252020979 1.11926221480475 2.47955904221347
==================================================
Total energy (eV)
--------------------------------------------------
-90.2748476143320
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.381555553954617 0.162846116074022 0.710625387948586
-0.521965896662361 0.478238273992899 1.34385796980101
0.302759464547796 0.869866631372015 -0.375574382144289
0.230240073423507 -0.523486282217468 -1.30363301323765
-1.22292428729403 -0.454170635075213 1.28117729893317
0.436915065933052 0.202451187184736 -0.602220488591589
-0.677372818234246 0.576190908833724 -0.801169835848779
-0.166363487178367 -1.13180088446825 0.808413670074221
1.09367265156757 1.05948000219860 -1.94431941425775
0.996733628132256 0.436187411668657 0.494492695797061
0.958008197966557 -1.12809770026431 7.446331709393210E-002
-0.335208032778708 -0.353808891140072 0.511814798303534
-0.730533134545227 -0.218156132555424 -0.206166629011425
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.334586136219164 -46.2493598321034 -2.25209161498699
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
42.8449764142101 -8.30231379059007 0.107612737272497
**************************************************
Configuration num. 194
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.644467395380046E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31987644429930 0.263307347089658 -1.216163033799937E-002
2.559296302282746E-013 4.36231686794338 0.105741311980701
-7.054236031381292E-015 -1.310405402523261E-014 5.39120242702638
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.59207140475130 0.217671446113397 5.01388884917817
3.64274935203756 2.31124935451224 1.00377009250457
1.29578750996345 4.18445536816271 2.41653639086591
3.57598560275520 2.40741520331815 3.81890365817284
2.67805690070412 1.49090924563907 5.13657087852422
0.489399822548123 0.748470784804828 0.860228173004512
2.22263300377278 3.59051813199850 0.974781548246221
7.920878655595739E-002 2.89170523005791 5.14704805306829
2.90689771519035 1.57869588140443 2.36186092089342
0.424801058211328 0.745369153491639 3.86861459892132
2.31852748533161 3.68107267151766 3.83345545147707
0.204224617003407 2.88068676301646 2.40368799010701
1.80681388440176 1.36303900403206 2.32987276034789
==================================================
Total energy (eV)
--------------------------------------------------
-90.1324910175631
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.97792523059611 -0.307958875870105 0.642662991349032
0.525919970910134 0.836541115586000 -0.684515266874185
-1.65785779252289 -0.738836160758455 -0.675528956822715
1.52044630206756 -0.607076429793210 0.209453123166779
0.147472803171075 0.754648489561479 -1.22078913858950
0.188251887836538 -0.376946147992271 1.36836928557714
0.880200983899227 -0.149634518875617 1.74883522038763
-0.591421327452130 -0.249871566788216 -0.832424106959606
1.22991901759690 1.61343944566518 1.13794796678723
0.994332767752738 -0.118857830860507 -1.07155068556657
-0.150212666637189 -0.667391778067283 -1.33627304431922
-0.632285795656802 0.186657600914146 0.630297003523033
-0.505954865140750 -0.230084021258366 7.791211353979308E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-7.23691548930932 -56.7286942952036 12.1018999205142
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
38.6426294589826 -44.6496666915112 -3.27559277003660
**************************************************
Configuration num. 195
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.644467395380046E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31209638463047 0.249413893096559 -3.396228209494251E-002
2.647189072212353E-013 4.37025369357860 0.139616407583368
-7.702713639603688E-015 -1.158546974613724E-014 5.37860001404700
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.50145087792185 0.252546796309471 5.00333694310741
3.53468237253392 2.30365153855709 1.00761161795839
1.21464287048465 4.12224295747066 2.43874851270643
3.63225693054115 2.37451471125117 3.80005891664236
2.62525836548023 1.56468780662684 5.01649742671589
0.599778553354667 0.755230453466363 0.995061124795640
2.21776330858534 3.62106435802070 1.05233623681020
4.278548592455964E-002 2.92997190882619 5.14383614742985
2.94198914046559 1.60294269035096 2.44815721974502
0.499522619218697 0.708707706305292 3.80539568382379
2.30577646496921 3.64848686365812 3.73439224667255
0.171598432765246 2.85416025199799 2.51303242780728
1.86663057858351 1.15451947192497 2.44411406119711
==================================================
Total energy (eV)
--------------------------------------------------
-90.0097411335323
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.52612394081238 -2.36002231878348 0.365192166919708
0.840456255016225 1.20259270798775 -0.155546030812001
0.855201701522299 -0.318611233044557 0.581304282603420
-0.389783877544343 0.433019123054775 2.785812883428567E-002
0.560051962069397 -0.913417496462729 1.15110769139249
-2.75806564510503 1.21193237446638 -1.05435754993910
0.967376015282880 -0.663921357634523 5.042714116473042E-003
-0.164046093035179 -1.00911459032513 0.797000770841872
0.331013918701739 0.341890415145146 -1.47257292369201
-1.46428791783497 1.17734680033177 -0.140761434253775
-0.282244607978082 8.106896757549378E-002 1.24044079337283
0.162658963585064 0.807148065808888 -1.41136452426461
-0.183641855778456 -2.272506918667063E-002 6.063769029980159E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
62.9627717272612 -32.1539567936084 30.9695334454159
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
65.4651635371869 -52.4185493572870 30.1862812787526
**************************************************
Configuration num. 196
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.644467395380046E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.29192930870542 0.258355891138763 -4.584709690815786E-002
2.732471345040692E-013 4.37853442850510 0.177764702397633
-8.374003152177536E-015 -9.430293273391887E-015 5.37184800997181
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.50638213395459 0.132951142364083 5.00648881809644
3.52904176277105 2.45273130496678 0.980717016737648
1.25495451072037 4.18094833934857 2.53271532932920
3.53772695964462 2.36052633092332 3.84075804551355
2.70326470447012 1.42073703355312 5.04731704715198
0.468919369517851 0.843976997439231 0.854636284645757
2.18527496726091 3.55599090245507 1.11794790074385
5.699986361317011E-002 3.00992172634462 5.11822389140306
2.88802402195877 1.76023625770895 2.41264044871431
0.474591579260774 0.839924084578455 3.84162915488933
2.22701552840641 3.61718660618683 3.81972555317164
0.150546939363719 2.93710285246201 2.42861457766399
1.85436963816799 1.38903357806846 2.29584418055181
==================================================
Total energy (eV)
--------------------------------------------------
-89.9698864084644
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.59551611619236 0.925875512601661 0.642754474959792
2.09807728054448 -0.939275005967962 0.686489297843197
-1.68096064072881 0.839231324064450 -1.20440063646017
1.68674659805630 0.419084867148867 -0.853009322376156
-0.604573904994692 1.07653946305172 0.342911686272361
0.714829625744231 -0.728603861024628 1.36612033670340
0.160898145347413 1.05355246137880 -1.38987758931179
-1.04250058155171 -0.625923386512900 0.175040157508575
-0.636936049461591 -1.42336274271534 -0.657301413214972
0.946107794393110 -0.794788208658794 -1.07095526851937
0.149956692935727 0.197620135548804 1.22874969583887
2.400122048345437E-002 0.838933536289867 0.535520980378421
-0.251788751526884 -0.800810587781817 0.198769191136465
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
31.5792960710995 -88.8613146827880 102.288264134496
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
20.0662514363005 -80.2883294839324 38.0966643379811
**************************************************
Configuration num. 197
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.644467395380046E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28570390500974 0.263582751374612 -5.324053205297103E-002
2.781012066056558E-013 4.38139907548034 0.182787812573378
-8.710981055391490E-015 -7.484589193494983E-015 5.38251520418783
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.49067256601222 0.169448800235260 4.97517819151136
3.60591070204233 2.45662688477824 0.934366961624527
1.18904039362485 4.19603927001196 2.43537108257442
3.55641484871455 2.36658655889154 3.76605243823287
2.75012451944166 1.44496256449883 5.02986269202532
0.487143985473407 0.721757659872494 0.897797932923110
2.16960633272104 3.48121254477479 1.02163443986147
4.25297609562253 3.31361409989926 5.04863828430172
2.90757334223341 1.71891450462834 2.33189952054701
0.564531560628594 0.859389119939799 3.82156459501908
2.10913438452724 3.57861088096459 3.81296520820029
8.849699485207796E-002 3.04205689860300 2.47965347305222
1.91161097292793 1.30014691822811 2.27779758268071
==================================================
Total energy (eV)
--------------------------------------------------
-90.0369285402135
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.16136035511920 -1.02795242779604 0.539135296071475
-0.821200514483095 -0.967644615406794 0.879649708715443
1.64547050959512 0.774089579069653 0.548037241128849
0.175185411491195 0.707913362776035 0.219364264763935
-0.829943323392858 -7.849777268439900E-002 7.840605180388979E-002
-7.873473679879121E-002 1.39148378303793 -5.027201391340321E-002
-0.682742574987381 1.81752216246636 -0.124697255065316
0.476086411854125 -0.856822293771808 -9.398160960997083E-002
1.22496973592836 -0.452577841604778 0.258362073389921
-1.48388762544111 1.28432476946969 -1.66974338245549
1.26446972270249 -0.118609550107597 6.440889777269611E-002
-1.53708301384299 -1.73338705894986 -0.731190207012695
-0.503179756508644 -0.712535383797976 8.085326881190723E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
106.053362094536 -63.9567811209710 73.3752253519692
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
52.2350902877511 -83.9406183770653 43.3641019838802
**************************************************
Configuration num. 198
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.644467395380046E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28136649970973 0.273344945125121 -5.098048618992642E-002
2.736371168782041E-013 4.38019604092837 0.175327210395032
-7.885854886239729E-015 -8.306726260444879E-015 5.39264101694237
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.53119182087573 0.129613724632909 4.88757301797397
3.65005059427007 2.35302933994627 0.931826216467356
1.20690824731069 4.13368345949693 2.42220962149436
3.55179397906202 2.36884652691442 3.72679813328799
2.62692002669009 1.57838647971068 5.02203131965038
0.546087786602655 0.758864225626311 0.854004892639212
2.08371947321299 3.61729027895888 1.01040610249484
4.27061155299216 3.25500507936206 4.98713274063706
2.93410350691695 1.59950263838098 2.30515192779371
0.536270379603139 0.810620338817094 3.67262304353882
2.15623778730389 3.57791618108160 3.70275823992847
1.006182532883803E-002 3.03418087086626 2.44971778255869
1.90842889929123 1.28415020334373 2.23640085917710
==================================================
Total energy (eV)
--------------------------------------------------
-89.8688435280687
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.00607926516509 0.998151461480309 1.14621738990173
-0.730893621808475 0.113630693753212 -0.514271748672154
-0.190418269738533 2.20272890680297 -1.33116609112927
7.193450680842828E-002 -9.499546377992162E-002 4.541934915723023E-004
0.269376818863796 -1.64477822644759 -0.589747505070069
-1.63937387007692 1.53380148494791 -0.551450966586677
2.57097641070701 -1.80554311655060 -0.343297251013991
0.165998062413068 -0.265255485291294 1.00727471151228
1.11574970483293 0.838492600375174 -0.110011043228880
-0.397968369279823 0.361348243730723 1.10009844461901
1.03450257143373 -0.226544759085051 1.33698764195096
-0.147188333872235 -1.01468497364355 -1.13937940188180
-1.10292668788187 -0.976991118660414 -7.949206259540528E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
128.601390252869 -53.5439400682561 37.0243212822865
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
19.4423216871197 -71.2006037657547 47.0368374740393
**************************************************
Configuration num. 199
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.575664231373790E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.29417063530216 0.277998246925437 -4.349186121724345E-002
2.763358069484796E-013 4.38140142420765 0.150502111867750
-8.636367728369932E-015 -9.059819413305344E-015 5.41066253454159
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.47123895426364 4.46181622031628 5.09415871591536
3.53896644314454 2.33269838817483 0.939739326676880
1.20316598289190 4.23224909352293 2.31069301065781
3.55569875842766 2.41054869744702 3.74297043757571
2.61428610954065 1.46598308515729 4.96493034157374
0.498814314316546 0.789151876373659 0.769868550886751
2.21908166874611 3.56188672006460 0.981326962789983
4.29060425210864 3.24954679949883 5.10572445990709
2.92727902176080 1.58003410751393 2.31875723219044
0.455487055193738 0.828046404311889 3.77388941674969
2.28089553451866 3.61493834208869 3.72461419703268
7.373056190402527E-002 2.99980320604995 2.27474389776434
1.58080944239965 1.31557526419176 2.29784617623724
==================================================
Total energy (eV)
--------------------------------------------------
-90.0595702976429
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.173836202645107 0.675090163603871 -0.866481978715948
4.426724174374812E-002 0.279634979027923 -0.921803619940491
5.133336373564076E-002 -1.23014071525627 0.461264162945555
-4.545977991047357E-002 -0.796044493756066 -0.312589935466570
0.703897860436523 0.488030630578768 0.789621895313993
-0.129832632706833 -0.587032649637314 1.03436014929321
-1.00674439867455 1.06543260123812 0.307611292755117
0.270439562216642 -0.447854856421149 -1.60252804364225
-7.696775788248400E-002 0.188917069903785 7.982072469015541E-002
0.815418587619074 -0.975415260170367 -0.446498856346550
-2.07708793454199 1.12019335162281 -0.479008164005848
0.446391984147739 -0.142208314441636 1.73659863530937
0.802216711327160 0.398196857057295 0.226555938610846
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-27.2216318705260 -173.920290719166 -11.0143369453251
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-22.0961912885851 -65.7590052155383 5.73347874254767
**************************************************
Configuration num. 200
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.575664231373790E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30961496255818 0.264405355196031 -4.091236958633205E-002
2.729497403801330E-013 4.37239379026859 0.111065523216909
-8.797175223590360E-015 -8.864778054827094E-015 5.42304539010876
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.49315563958227 9.362432956685647E-002 4.93566186728321
3.49171228819475 2.34453226470695 0.828514321056762
1.26245570237995 4.11281374265341 2.29842027755272
3.58792920560977 2.38327520582430 3.75116944958917
2.61147346031107 1.53065894778749 5.01445080083201
0.450429568259618 0.703496037735134 0.880488976638023
2.24952191485969 3.63775567208245 0.938795711043323
4.27309685390246 3.20070018097346 5.07212997321351
2.88313659117723 1.65314374234294 2.30617040046872
0.523671367529608 0.822103857241801 3.82279490140074
2.22083841672659 3.64653262451044 3.72664520527799
0.136034411317459 2.94197883313125 2.41344495418297
1.73536574289855 1.31818793747211 2.20598337555028
==================================================
Total energy (eV)
--------------------------------------------------
-90.1533930253368
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.989733371468661 1.58045337408600 1.03730058174577
1.02695570337450 -1.11477012898045 2.80697183331224
-0.821382810307358 1.70673407987723 0.702634269739716
0.366405738169065 -0.752712596170503 -1.71806547468312
1.079789750540401E-002 -0.705608032303403 -0.244490084337236
-2.863671001729286E-003 0.258423469083240 -1.04923503646777
-3.127027793397176E-002 -0.566094434018680 0.176291450267184
1.28915881606749 0.495607032733556 -0.686669046847865
0.158652032475748 0.656635764383181 -0.109925729001722
-1.40535752526556 0.397603347103745 -1.07362083471095
0.740374120206142 -0.722929027562841 -0.101928649683656
-0.609507357199543 -0.595380337048177 -0.297053628459902
0.242257788900241 -0.645483222087930 0.559954447907704
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
13.2697313929785 -77.0404714819487 27.0434021800202
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
26.1064822496989 -22.7327124948883 22.9509565282745
**************************************************
Configuration num. 201
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.575664231373790E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.32032293034594 0.257502642879577 -3.552159572364301E-002
2.678676403009596E-013 4.35690018091328 7.298979826365286E-002
-8.763391723511559E-015 -8.992778835218966E-015 5.44008855004590
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.45438798816539 0.157185719112739 4.99563196730583
3.52902683379428 2.33575744268149 0.855248018842336
1.25563930937982 4.10678017058773 2.29761461942139
3.62997331214976 2.25604283736265 3.63517753641611
2.56324455517501 1.48395145627771 5.02309883366199
0.443759345907691 0.769689415396138 0.849747096710124
2.22954297421460 3.64969650091801 0.915918687018416
7.426811073010776E-003 2.90809177281320 5.06806068731538
2.88264612576115 1.68299544433916 2.26255011151716
0.447429883776892 0.786086917118024 3.79921483252774
2.26716759964356 3.62985657706227 3.67034287108751
0.148156442555943 2.85855711236700 2.41360538537096
1.94839317270885 1.19123301759751 2.41594189732514
==================================================
Total energy (eV)
--------------------------------------------------
-90.1545422547847
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.162225260983949 -0.438417783124112 -0.586171294274588
0.912618391814032 0.367039245021606 -1.46956817219961
-0.946174555396967 -0.364784168331013 0.668763899173166
-0.236488607051153 2.64933009258330 3.29174636557435
1.19763867529317 0.578237357594276 -0.369987288414271
9.662477633971033E-004 -0.577735267857704 0.434189039569374
0.292948361152961 -0.885094373446414 0.402397360015204
-0.181344788889378 -0.430039977359009 -0.254634590120367
0.316155753269978 -0.148308057760798 -0.138858889697049
0.107261775033893 -1.03655432795763 -0.725422551447391
-0.349228753526916 -0.144830817266744 0.669245920760775
0.425683342175412 1.00583185300996 -1.63762334431469
-1.39284472692714 -0.612689454218461 -0.284901906499184
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
4.06503969204557 -39.3298154054916 -11.1750369645290
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
27.8744108677745 -33.2982103216437 7.17086179751928
**************************************************
Configuration num. 202
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.575664231373790E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.34101464134037 0.258044784475695 -2.710968221524500E-002
2.676300964691401E-013 4.33093163436405 3.196779244905032E-002
-8.829417747639040E-015 -8.019842154756112E-015 5.46847609879245
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.45123699753199 0.128513869450239 4.98379165769181
3.57036782560154 2.32279375448507 0.797808534291396
1.22039400745820 4.13132350637709 2.34666413198626
3.67913039664145 2.30981200383033 3.66281930680768
2.69484060457105 1.43908878246696 4.90161417788788
0.465497877048818 0.767001938284754 0.784436935717897
2.18604998512394 3.58534850402967 0.881457043796721
4.023528785341346E-002 2.84184738567585 4.99948564358346
2.90558694973595 1.62937995242939 2.22140708487632
0.384387418244223 0.762776688746934 3.76080689016032
2.16223803951357 3.51565968953150 3.69407893696584
0.110184226200624 2.87856697377368 2.20330751551185
1.97173070879721 1.09669768665753 2.30527339980164
==================================================
Total energy (eV)
--------------------------------------------------
-90.2043146824676
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.331617225150482 0.170586328322186 0.780609744673841
-0.125981269241084 -5.987334069404668E-002 -0.279458983137046
-1.48053008986961 -1.98695023187072 -1.55142569787063
-2.27053266388393 0.544215667538005 -0.818250190500578
-0.852549438380280 -0.125826698398027 1.10003476144791
-1.502966561467280E-002 -7.671427197373581E-002 0.501509079241583
0.923285169882568 -0.506061065365519 -0.337747921629160
-6.120793588179899E-002 1.17101285980411 -5.796110395683445E-003
1.55627650493763 0.998574550084895 0.339940867923415
2.17918889782851 -1.93289360673648 -0.939929475038772
0.280425615861374 0.511361704958597 -0.132756139521536
-7.388929129516007E-002 0.536205766903941 1.41186842326577
-0.415830341495485 0.765233761108119 -6.414532012923085E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-14.3858440369808 -14.1326080578042 -83.3865361603718
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
29.0567946421871 -19.7754862737793 -8.30795010276257
**************************************************
Configuration num. 203
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.575664231373790E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.36030761695082 0.265447218438946 -2.524660365662566E-002
2.620939555305153E-013 4.30788043731525 3.561523836724913E-003
-8.941653451156604E-015 -7.010508857029673E-015 5.49615972951416
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.48223057525591 0.149173633273958 4.96792758433650
3.67247839591822 2.24986018572271 0.727584022561873
1.24518448536997 4.03944588590863 2.16835090913106
3.62681009473973 2.30560360703172 3.58273778117549
2.71959702681674 1.35376373398445 4.96839543051378
0.617143310671004 0.819334333490454 0.766365929723430
2.21586559869664 3.46805663423831 0.800098637481335
4.34210003975327 3.18499533661366 4.94538401628866
2.97988114717626 1.55992002985273 2.13981546338281
0.539264675216830 0.753314067030546 3.64719291360453
2.19156304973846 3.50766769979624 3.61237960797624
2.670934888222214E-002 2.97088006268636 2.27933097256780
2.09097992398764 0.984993391437350 2.19964351561008
==================================================
Total energy (eV)
--------------------------------------------------
-90.2720016775334
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.807468929556624 -1.37958158693294 -1.20733069600449
-1.13944912735504 1.00698043695139 -9.450550854684411E-002
-0.142892135844771 -0.776975851369898 1.14324279608876
-0.106467549031908 0.442537599525317 0.908237813009465
1.19997960766067 0.961390645438196 -0.490415495650246
-1.20778516255050 0.114436895880597 0.171686465533408
-0.269762749073913 1.528497366655461E-002 -0.433525568693023
-0.189529378060356 -0.865382636540334 -5.208895405095285E-002
2.18836144967138 1.35929466039730 0.612122158655090
-0.781563651660703 1.15078054288758 0.345846747662048
0.750361365419894 -1.00312570487653 0.147326127004989
-0.398344252845586 -1.12213045456852 -1.17891055462564
-0.700086136639618 0.105982868051965 0.116621408809542
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-8.02406186007880 -43.4197289698280 -114.506541379670
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
58.6852460483536 1.66474510977860 -12.4415908223700
**************************************************
Configuration num. 204
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.530595264893592E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37802445265097 0.280420345461045 -1.400880495598979E-002
2.626364659391603E-013 4.29072342912186 -1.485324207171662E-002
-8.908835059199794E-015 -7.196282231402486E-015 5.50537775793436
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.49656351445958 0.146166076770200 4.96628696285206
3.66932335766240 2.28340601321510 0.759425058204032
1.35561120545161 3.92842085819084 2.22232328611273
3.62473822377251 2.30280378603926 3.62198594024035
2.80743512994645 1.39146922778576 4.93132454687909
0.590127440684056 0.821739790511611 0.786319095632334
2.25810280727855 3.43884317598319 0.793932589129498
4.448811833126538E-002 2.91215747693545 5.01422493656851
3.06990223303062 1.56767561243517 2.21406010547435
0.551094431055200 0.898928699070309 3.63102756450293
2.35456782520732 3.51292635493979 3.61178575428818
6.863942701342200E-002 2.92893543937829 2.25557113025774
1.89304980073209 1.07960116863146 2.16117161101889
==================================================
Total energy (eV)
--------------------------------------------------
-90.1107683816631
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.526028842798864 0.314739856105614 3.050781842033160E-002
0.478880692354090 0.293706978680119 0.244477617455085
-0.656887432988368 1.09058757767056 -0.417966888664932
1.54137079797068 0.475155906944270 0.943236746912632
-0.441966408914490 -0.116667362117933 0.516261019071995
0.343254682099705 -0.557078229897792 -0.993125104734791
-0.197135747319038 0.376327506189992 -0.135477315478269
-0.291152957665734 -4.802792877806571E-002 -0.840072038463146
-1.67201785809812 -0.678546614845718 -1.00625527670943
2.04248323095311 -2.28997602460644 1.61799528449179
-1.87482487886692 0.498346406916401 0.220060065609052
0.514713905179609 0.313298356338547 -0.382686825419653
0.739248853905452 0.348270975305551 0.193670054118806
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-78.7407780109665 -79.5060863916702 -117.481160492617
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.82251874047281 30.4901336496614 -1.91085849460924
**************************************************
Configuration num. 205
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.530595264893592E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.40142378279470 0.290901563907618 -5.642667592870340E-003
2.616672070311149E-013 4.27445944706548 -3.143291228048477E-002
-8.902491158279554E-015 -7.301622283816035E-015 5.50505836234329
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.47397670436364 0.150694779156190 5.03220925500936
3.73602842447568 2.33281968120907 0.732542515080620
1.31029467357236 3.99588755134373 2.26714078306072
3.70991716752474 2.38165443163525 3.70062025347524
2.82260286065755 1.49616923840196 4.99753727684571
0.577187726415800 0.763330997087505 0.745446916974628
2.26503328182173 3.50663889987754 0.818401007235617
0.138693156153313 2.94594138163246 4.95488101023949
3.07017712706611 1.51842467836510 2.28500580961857
0.531925763006987 0.764532475967521 3.77571131595997
2.27169001812312 3.47406627920976 3.73484716343677
4.782037228496248E-002 2.93784187442259 2.14057594143798
1.96512618945542 1.20655459898695 2.27797724521422
==================================================
Total energy (eV)
--------------------------------------------------
-90.0564990796606
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.55054419691458 -0.947581426442612 -0.314482179945108
-0.738068759194049 -0.368738345826807 1.65666498429161
0.130807003148535 0.876173030762442 -0.449110394949479
-0.545172610779151 -1.24326861993046 -1.18959660370654
-0.140684376635036 -0.673753637541381 0.149254690069383
-1.15932057986250 1.68630160650491 1.35655490290223
0.668462502238093 -0.276595992055981 0.304145174422670
-1.21745987748914 -0.969294209790514 0.353504758784989
0.353475708201001 1.22862858299078 -0.631021272910971
0.218165900158552 0.579888063522725 -1.01805877385822
-1.338997324971125E-002 0.442124487334951 -1.56795179460147
0.497731281399504 -0.346515204353948 1.32125763651628
0.387186088679949 1.785629377314482E-002 3.603018347050660E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-101.797525676803 -71.3724853665557 -88.7603320666603
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-27.6672385969018 31.3579827995893 -16.2340424037847
**************************************************
Configuration num. 206
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.530595264893592E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.41042796317539 0.295350525310622 -6.527634490856087E-004
2.582566297609948E-013 4.26531479570270 -4.171211363879050E-002
-8.952055970963297E-015 -7.312843218134205E-015 5.50321031418889
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.48584285341011 0.111092766850751 5.07259191152738
3.69613857720768 2.37402087996978 0.746837287606843
1.23309387422989 4.05848362090181 2.29751504237132
3.72609184980553 2.37278764640612 3.64235135531545
2.81732385715736 1.50570788191989 5.04908209570225
0.490738768826572 0.767332302920551 0.795645997781867
2.33537572030051 3.55428829575537 0.919683736472399
0.117367588384802 2.93635098161157 4.99523211633140
3.08617436807878 1.53030705470661 2.25815277425058
0.492947647814311 0.763926690893997 3.70342261584072
2.20819708531373 3.45742845965454 3.74436053086304
0.123426418041453 2.89618187117836 2.23062717840823
2.07048620416813 1.44590827450017 2.24846158802057
==================================================
Total energy (eV)
--------------------------------------------------
-89.9853662196110
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
3.482194887683593E-002 0.348456461185026 0.120421084004230
-3.102546887919296E-002 -0.525473661998568 1.22943647603025
1.46227687733418 2.37802924107151 -0.149064034281885
-0.353872597570063 -0.355976250094972 1.10904282787087
-0.746107526680441 -0.862877483610678 -0.877836017213590
0.790290835338798 0.332000327808712 -9.285935167119924E-002
-0.343785957486008 -0.163920496971451 -0.946716820903136
-0.866238083413891 -0.699895501283014 -0.354540330742476
0.468643569438242 1.17858598726893 -0.285560557557059
0.766608555169924 0.155672967697843 1.13169664384657
1.13632592762984 0.170965572055206 -1.19452030372593
-1.15108293233293 -1.05158109812457 0.256119996185870
-1.17054083886778 -0.913002290707267 5.314208731939598E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-76.5035038588201 -56.7031721825357 -81.0290310154871
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.303831118502719 33.2483328465828 -17.5881684933198
**************************************************
Configuration num. 207
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.726916099735888E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.45043948642815 0.229759022239970 8.568864503981095E-003
2.905619043118115E-013 4.24385867172529 -8.602259676462164E-002
-8.220863293265019E-015 -8.669127155049016E-015 5.49705677326158
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.55035155487571 0.138877788586487 5.06772769495615
3.79331328368654 2.27691877632386 0.893332314875729
1.24295671612990 4.03394960156264 2.17486569252153
3.72040942002230 2.29438653483789 3.76740118805830
2.84812236914073 1.36978215141939 5.10631356725810
0.604589085586538 0.766181265725385 0.804163050877997
2.16873597089238 3.41298462091061 0.816860928785074
4.42126409044718 3.13666799832580 5.07907602755911
3.19510105175386 1.51002362957442 2.29251321923602
0.557001371259148 0.790210078697995 3.84386410266854
2.34346536051096 3.51515346792068 3.58905582073117
0.119532828403519 2.86319964909098 2.27097426618588
1.84103559669776 1.26007880254566 2.38793272765725
==================================================
Total energy (eV)
--------------------------------------------------
-90.0683978163879
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.25472339691154 -0.182113008067963 -0.781896131057513
-1.33396324757499 -0.988697038827799 -0.132528908653026
1.65310744550512 1.48599481917949 0.475771785610214
-0.642425244137443 -0.834520051731994 -0.663888945484493
-5.184206980241639E-002 0.255740883339594 -0.648152329301877
-1.12371559150524 1.02008455640851 1.14823946204711
1.46486221735884 -0.162511225700991 0.745370092824652
0.452522526659497 0.164632267095488 -0.717271284408747
-1.67094014811238 -0.949166475984740 0.646656097418825
-5.403724864302806E-002 -4.027822408104891E-002 -0.731141953560529
-0.716821854618641 -0.445699790271198 0.629335537775067
0.164296222987937 0.983475577195754 0.238661652049763
0.695481478651431 -0.302269945373778 -0.214069923255978
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-95.4411109784899 -35.7858017910852 -146.448707109557
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
47.2330205505746 54.0615146519832 -36.9790600999972
**************************************************
Configuration num. 208
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.726916099735888E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.45099537190371 0.192181686978433 2.024791078116939E-002
2.862768149514860E-013 4.22316323438364 -8.620861866456769E-002
-8.292687581154320E-015 -8.872056044278176E-015 5.49541874502689
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.58752393335262 0.168291415001935 5.05743358442374
3.73861065566861 2.18984899317055 0.907672140591605
1.39590759282744 4.02086559973997 2.21433636678397
3.72888463538866 2.30921668923242 3.69056378849775
2.85073866662780 1.35603411898964 5.13989034973831
0.589431285327349 0.752189899305363 0.903268684501762
2.32826771265905 3.39684040728701 0.891047440188589
0.161180144091363 2.90339993284661 5.01083854323731
3.15548423967276 1.41192023434425 2.36933868999285
0.682475240991759 0.741444269572920 3.71879730660244
2.37445737511099 3.44907669990422 3.68647074803529
0.150613148910773 2.78694016398429 2.29308785537066
1.78410584893418 1.37228281618914 2.35819607262020
==================================================
Total energy (eV)
--------------------------------------------------
-89.8006357949384
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.806215363726994 -1.06311858216651 0.679855248010284
1.02146762052453 0.374421843890312 -0.195065552767781
-1.32048010587728 0.317479516346286 0.747590831225173
1.45997990267479 -0.395666291842916 1.45848187563860
0.700059527896224 0.435058124400613 -0.953841227991195
0.339117397388432 -0.275510501119635 -1.35835156707855
0.347987111658445 0.341144685412300 0.121790450995629
-1.82572555520017 -1.65870764423483 0.168505945015569
-0.658864885402968 -0.141388811926362 -0.476799266064480
-1.14404549329894 0.564993469167125 1.32783140418212
0.202560905683427 -0.353548769750035 -0.702387174817702
1.45716613760345 2.58420489035643 -0.585595740319715
0.294256259852477 -0.728470916576436 -0.228555388971054
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-147.431183800779 -79.8682489377733 -154.669338096632
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
12.5352684172719 65.0883826616560 -17.2632991263693
**************************************************
Configuration num. 209
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.726916099735888E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.44097055373068 0.169647838419479 1.793158101965405E-002
2.875328951339065E-013 4.20743203349826 -7.624669799448032E-002
-8.292534030016688E-015 -9.379781610655357E-015 5.49881575540467
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.48906387412037 6.676910484640633E-002 5.15251543884253
3.72781889817491 2.14836438945084 0.887640343919699
1.40632667424730 4.03758567371446 2.36336808078158
3.75794003301374 2.15547633654794 3.74648161304300
2.86004434702551 1.34153740616493 5.06789260123484
0.590472210190047 0.792751555726437 0.859481417521343
2.46539687294625 3.47459244452873 0.957641267847894
9.374049858384824E-002 2.82829304975900 5.02254835986399
3.11605263503239 1.40050752506376 2.28898856284268
0.672942034645510 0.763462448845017 3.85737656343322
2.35999272857456 3.32069602103918 3.71303352933780
0.157212351051236 2.97621078176231 2.30786902294324
1.73030344758126 1.37041604998666 2.12758190475513
==================================================
Total energy (eV)
--------------------------------------------------
-89.9651366740723
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.88262727846222 -1.42720337345650 -0.193209935809634
0.601820145016041 1.41494899774672 -0.207454088516905
0.905577120929986 -0.237772831058306 7.921916114539522E-002
-2.575031235732083E-002 0.671496755475847 -0.578360488553819
-0.114924555340126 -0.445921844903874 0.252835649733068
-5.519940876853257E-002 -0.183135240113392 -0.102829203755528
-2.08937454203653 2.343531915364750E-002 -0.288086214043805
0.283707445233213 0.540744936106964 0.782325691643308
0.958771129501055 0.395619725911500 1.18839153987960
-0.708661523761677 0.168924783904485 -1.20078259801301
-0.894955915525451 1.41961386918947 -0.283896805414642
-0.745508433812767 -1.92047305253894 -3.241059900088664E-002
3.270740022726031E-002 -0.427574317512102 0.583104351608937
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-160.469606996974 -80.8862365863585 -101.874721594037
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
16.5799731812422 39.3807292170543 -12.7165452621592
**************************************************
Configuration num. 210
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.726916099735888E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.42163216671802 0.147124452353462 1.851585698968658E-002
2.833554048211513E-013 4.18831438227995 -5.348644653987440E-002
-8.272282164645073E-015 -9.961038468517167E-015 5.49942601113869
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.52533658363871 4.16890364179421 5.21912256320321
3.78786846066367 2.19934268959693 0.890131038390846
1.37885272997111 3.99951121817314 2.47830722915931
3.75338726366796 2.16664649272305 3.75037105216819
2.84384218783483 1.28699458033849 5.04090248855189
0.576623048376399 0.885441693113775 0.882102694064851
2.28638018027727 3.47828940497361 0.999011059023677
0.107505322243631 2.91140789031940 5.14146642605946
3.20938139608514 1.46191281869846 2.31685825496792
0.595894798391740 0.774544912602149 3.82674930178901
2.42715568088919 3.45016837264894 3.69821926434248
0.224448809524073 2.84560131318328 2.34926717507955
1.93656440449975 1.34810201082981 2.25832819606394
==================================================
Total energy (eV)
--------------------------------------------------
-89.6816445896743
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.24663278885010 2.65275807195003 -2.85187312054791
-0.655876350648830 -0.687698888471275 0.966992977686379
-0.195979839872581 1.97183447630142 -0.719829043237224
0.373752788399478 -9.674488936437821E-002 0.510188739013581
0.524455000280538 1.71779137535845 1.09151403531069
1.29403488941651 -1.59501196450821 -0.522085503798410
1.74931131994174 -1.94375096226843 0.706581262260040
0.108067512250079 0.314103223549831 -1.66674067472062
-2.00262588576445 -0.746290807782809 -0.273850108209943
0.762028877222894 -0.719488084858831 0.893472137052426
-0.496813535349915 -0.913897651842368 1.30807574568732
-0.108347691023309 1.02072528692681 0.305120277363778
-7.271885309278797E-002 -0.974285845430561 0.247228386658243
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-66.7023642302822 2.47121459291544 -45.8622073500948
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
39.6097011764756 4.77119423932142 -7.89111729411929
**************************************************
Configuration num. 211
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.726916099735888E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.39654604240506 0.131344177174693 2.315294776311620E-002
2.822081646099110E-013 4.17565305135666 -2.897813653696692E-002
-8.299290640611299E-015 -9.040905169437091E-015 5.49112985685539
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.50412592826949 4.18481229007454 5.13106405282395
3.80039865921458 2.17172602023282 0.898523074130075
1.35386099555877 3.98379768754942 2.51883026290171
3.74861402643900 2.19893590906852 3.77911765788893
2.89406915080624 1.41734953443513 5.12030648648202
0.643930882482912 0.742738713906659 0.859815673765574
2.25592997466070 3.29702526472749 1.06356759963448
0.154794115885581 2.92615068472650 5.00971291217708
3.05266362018212 1.43628724518986 2.28787688984886
0.607524321306390 0.720175105203239 3.82291316396696
2.40357255717082 3.44674967420567 3.84884542796420
0.250608561363024 2.77025080627982 2.36293898071845
1.82268396123991 1.26994761787649 2.17376121656433
==================================================
Total energy (eV)
--------------------------------------------------
-89.7359602231959
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.993857027579213 -0.191712525859710 1.02366923660710
-0.838180462277913 -0.379392925378082 0.825517716980425
1.23508538038156 7.940183055209656E-002 -2.00799270450176
-0.726363010630324 -1.27423216203011 -0.958224455300322
-0.540679461338387 -1.10247527776158 -0.635443032293310
-1.71696452964569 1.74685080944482 0.356336560270333
1.21386288973171 1.05290876964945 -1.31238694889507
0.131740031108759 -0.895105557272434 1.45941092041504
1.14499085266285 0.145744153470289 1.54864282760222
-0.244258349411719 0.827331633202226 0.581616845632537
-0.193806704043218 -0.478952377333604 -1.54101190296091
-0.773106656333723 0.595903766338399 0.379933351050305
0.329108156129231 -0.136639622110362 0.280808813341124
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-43.8471183663213 74.2480375559557 -41.8965444786681
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
60.5215864673912 20.0345820848088 -29.0149080110681
**************************************************
Configuration num. 212
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.726941654178254E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.36663578613864 0.122451021688839 2.522543330539041E-002
2.765470170612829E-013 4.17516311957829 -5.391066731311308E-003
-8.116171881517662E-015 -8.761904709006541E-015 5.47499874273012
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.53471410947502 4.18378559834991 5.09497607472319
3.76856130668281 2.16578524827279 0.957800569976715
1.41880873939593 3.94853281125849 2.35018201421932
3.72011923291566 2.10832809962420 3.77856516220216
2.75986636962128 1.42971307019327 5.15204178749999
0.598650355905611 0.734163121826990 0.878870340016818
2.37590516453460 3.26695891598860 1.01972270945796
0.225919463828524 2.78226377171853 5.05363964609317
3.14794902137248 1.43054538113571 2.41694735686686
0.614568388038275 0.752225190599122 3.84514860622240
2.33593116985432 3.40668873189058 3.69469805551468
0.287506737000047 2.74931485096086 2.36015546710635
1.71061430012239 1.30662024383943 2.44826882297323
==================================================
Total energy (eV)
--------------------------------------------------
-90.0146433861187
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-7.251211486373310E-002 0.401662085813035 -0.190497043600091
-0.166139260417988 -0.968397468935428 0.537001449244260
-3.538563942348672E-002 1.16558665736089 -0.125884373708834
0.767954679042433 0.537130266179510 1.41858207541607
0.687162994872483 -1.73115104280091 -0.894853646743687
0.465087927598799 -1.18624812359197 7.970011211731236E-002
-0.722197668167251 2.57804060912611 -0.386138957040306
-0.552839599227216 1.05350874318936 0.588398917748873
-1.71905647850532 -1.93821735621072 -1.65371531958064
-0.224120887203344 -0.826178886609703 0.131569950100366
1.24009373122485 -0.341184238652475 1.18508813464531
2.914741295883145E-004 1.62734117035925 -0.375511741583135
0.379338248392592 -0.386019515034107 -0.314416929530276
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-35.5483788406114 60.7373361931662 -25.0861392286753
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
63.3235145817124 38.8219243664629 -4.90663528436229
**************************************************
Configuration num. 213
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.726941654178254E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.33339186905573 5.586251480888382E-002 6.088518377570996E-003
2.699710474510569E-013 4.22267422001036 4.534440210605198E-003
-7.632858294408691E-015 -1.116347266177903E-014 5.48139444436251
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.55401189542942 4.22087907337334 5.12223673565356
3.78352607615789 2.04457792256883 0.884303665312882
1.43694288846359 4.01832047948439 2.36085993433689
3.72891306115690 2.08071787247573 3.79987300278149
2.85639310785849 1.32352510133447 5.10310213189900
0.605165318959383 0.635293547876309 0.855566542546378
2.46023138959597 3.40894864165141 1.01388745844330
0.264331508903994 2.82587251374816 5.16403221041320
3.13059294338655 1.27439613081346 2.33662058576159
0.585080337074812 0.646800906036665 3.91099761815304
2.43319833424175 3.42652076875012 3.68214888178519
0.250229058807805 2.84584352513963 2.44252862839548
1.56736146735996 1.38749430248655 2.31818788905279
==================================================
Total energy (eV)
--------------------------------------------------
-90.0958039806519
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.29619104386332 -1.21311019786468 -0.561858436420919
-0.966957672353842 -3.245180277076568E-002 3.45682275377859
0.922747303840217 0.843760949515565 0.284225820643384
0.321816714658620 1.827539107528406E-002 -1.82646311575411
-1.11067331034584 -0.341690422488536 -0.200615680642835
8.244126601011371E-002 0.749146112029376 0.835590181271087
-1.13041592288905 7.478397357348792E-003 -0.549041428737292
1.747264118825714E-002 -0.369194350798606 -1.36256343107157
-0.156110802913413 0.501545851029389 0.182599203038010
0.272076619896519 0.892185735620562 -1.05016863853990
-0.369596402408338 -0.452680473536770 1.47807750771260
0.569044976056637 -0.129312440388525 -0.991361858511017
0.220527343478415 -0.478935236601992 0.307822494257136
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-53.8097280406998 -41.1063473872830 -55.2870424487135
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
76.8851646599244 18.2176775225259 -17.9087588712555
**************************************************
Configuration num. 214
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.726941654178254E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.33677626962006 2.291529970597261E-002 -8.267411998442695E-003
2.719210738240846E-013 4.24620942974089 5.900868831072208E-003
-7.631365345829472E-015 -1.133509043338978E-014 5.48378909015233
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.61398057509265 4.20571594177995 5.06337765947947
3.78363193104721 2.08482050760375 0.965234923136016
1.46027376665390 4.10336183335966 2.33837859821481
3.78647566743695 1.99142856874526 3.71421198762121
2.83737318260803 1.22761830836588 4.99813612698911
0.666317075494611 0.792924491772385 0.842213279628865
2.39966695396888 3.44981116055836 0.937652199081752
0.267677216531120 2.75252359027846 5.05681416454836
3.11306194508629 1.28571536082678 2.28113402643978
0.641637806411885 0.669884582747720 3.80723819828838
2.43232506013041 3.30824310974358 3.71329884436346
0.312992984195974 2.84145551075645 2.30573598402170
1.72972097442646 1.30061274657742 2.36097430766518
==================================================
Total energy (eV)
--------------------------------------------------
-90.0322281782437
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.283979735307086 -7.157190498479676E-002 0.103004100133485
0.227385022288007 0.188133547644822 -2.60782992013176
-0.178203619860830 -2.32355980426322 -0.224474398302485
-0.395846993877109 0.828872879850982 1.02518081216588
0.446711641851835 0.607162683602769 0.769663274625356
0.452625467590945 -1.77026886234979 5.940335918889054E-002
0.412768825499403 -1.02468338415738 0.743980475309555
-0.308938410239298 1.42471273868593 0.228760770650579
0.818504418465751 3.258743728725329E-002 0.742200186181735
0.151698741218110 -0.638089044476620 -0.376344084275900
-0.808269126118360 1.09358358003123 -0.888018993833996
-0.271998932929342 0.516252388958755 0.457646232101401
-0.315639666567692 1.13919787041080 -2.713366201579897E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-53.5571264702262 -49.8765626221826 -92.9106304076747
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
103.956605869089 -11.2514388151808 -15.9059274514618
**************************************************
Configuration num. 215
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.726941654178254E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.34867210472512 1.010179797523038E-002 -3.263278328523342E-002
2.748495226873646E-013 4.27376129290013 3.446343826239234E-003
-7.241949546562381E-015 -1.509064685115401E-014 5.47642654262933
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.60939977953566 4.15695472425554 4.99193638116421
3.85078895768355 2.10449075012949 0.895362887427840
1.52077418159239 4.12238860416532 2.29810485039568
3.77803107187258 1.88925366595377 3.75074037135239
2.85262369888386 1.29788724963155 5.01801735654573
0.738555576298927 0.710513580539957 0.813269815461537
2.37038350016600 3.32718706908893 0.954151953379088
0.233077948181962 2.83981021877544 4.98297394895767
3.09891220151026 1.20533046152351 2.29533368437004
0.681101600397922 0.590740162729513 3.67652939794347
2.36806012918422 3.38682781820019 3.64303905535490
0.336335132664706 2.88190149602924 2.25127867858326
1.50295849071457 1.48055382673178 2.44487853542256
==================================================
Total energy (eV)
--------------------------------------------------
-89.7586986061256
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.248464147820662 0.157679330502274 1.26699461529298
-0.885803341584841 -0.876235372797125 0.846686320472886
0.373691835498041 0.257917325884469 -1.20007901746075
0.314242546343778 1.06142204181442 -2.52183217242449
6.460239466014256E-002 -1.12094735255685 0.566853698176270
-0.449540890913746 -0.200889056998442 -0.606211594889038
1.03096566264576 0.366780889995436 -1.12382425774547
-9.918026871397742E-002 -0.391590505531679 0.664130018840187
1.33795747725130 0.765264513061772 -0.374926574360635
-1.35660088320136 1.22310300469435 2.61360589733977
1.21443855264443 -0.653170710334615 0.187629841100048
-1.44374161488107 -0.627050099837155 0.311151092817645
0.124078478323351 4.312581369779072E-002 -0.629101859375488
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-72.1850095318603 -143.067931643723 -94.4807007115463
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
42.4884842622159 -9.41332754377231 -28.4948108585725
**************************************************
Configuration num. 216
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.726941654178254E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.35738201584696 2.112224365464227E-002 -6.172051650992440E-002
2.756366172261023E-013 4.29339072817171 -4.304858437377295E-003
-8.031374766994402E-015 -1.987130065345054E-014 5.46093471372153
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.54487651045597 4.15668894909957 4.96784990746732
3.83167359494286 2.01743596154401 0.862789109198218
1.62087256476039 4.11292290797605 2.19249502172545
3.73084705793675 1.94223660022363 3.65084550514994
2.89681180436952 1.24748046292944 5.02216104558564
0.659537776329110 0.640786336543023 0.766109031107730
2.40565961886236 3.39922010268305 0.825505957736236
0.160037425490895 2.75806706418759 5.01223209565415
3.17978662046291 1.18042578742118 2.19575791902840
0.606323536186539 0.621374107738355 3.83289796134160
2.50318818088452 3.43687645639286 3.58112532439015
0.361764946997048 2.76689637238116 2.26370525710690
1.37492558781756 1.33175574295809 2.19973760214402
==================================================
Total energy (eV)
--------------------------------------------------
-89.8349812355564
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.630585992591784 5.463581834223847E-002 1.174790756069063E-002
-0.200183279733039 -0.238726675559221 -1.00134216780081
-0.746324299243732 -1.03749775701028 0.642483215794691
0.861461110141766 0.448570848160282 0.247967622816962
-1.61828556015521 -0.665635573773502 -0.732091486650694
0.212734809461456 -0.482636965164506 0.268258035322027
0.487084339337078 -0.705804908350676 0.808788206310852
1.93329591780836 1.60252692614735 -0.139204958361842
-1.02144243654800 9.625636130933893E-002 0.795172546145855
0.374990006467087 7.185706329831112E-002 -1.48441815803212
-1.07410659233572 -0.600654700777880 -0.176897577577267
8.477081720792663E-002 1.11278772157024 0.117697571554465
0.107379427549136 0.374644465807509 0.639070732141829
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-100.903423805374 -138.688720340431 -51.7735412002738
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
25.2832198627264 11.7006891977839 4.99309118168790
**************************************************
Configuration num. 217
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.719826687590804E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.36943378768368 4.001292993980723E-002 -7.992890135780868E-002
2.766587031673721E-013 4.29483389909285 -1.677159516956635E-002
-8.420199498735073E-015 -2.829604500386532E-014 5.44497265849605
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.54107836263967 4.17245537261425 4.96289882013483
3.90174401970651 1.94219602502106 0.718842022287271
1.67456111878209 4.05478375762315 2.17266110917605
3.75016216264162 2.00903646065008 3.56553024944485
2.88772897836356 1.21218922543783 4.92470809799036
0.644765919422764 0.547883460102521 0.813758615212683
2.49213795585744 3.39877942597013 0.873962311816427
0.210971688769398 2.86576938901432 4.97646805387313
3.17617247242432 1.25979047641593 2.11849752199971
0.519787708357159 0.645464978140603 3.85355934562785
2.43559109552200 3.39092764682344 3.55413213385380
0.423764247390895 2.76643613323055 2.19262017336727
1.46503541113342 1.22833067242080 2.78577479516097
==================================================
Total energy (eV)
--------------------------------------------------
-89.7627537798048
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.817404642052615 -0.529502850570456 0.141251876007897
-0.136952385526580 0.883137238658948 2.03769324815997
-1.35458811095658 -0.295824303533358 -0.655338404605867
0.609773481186258 0.706503688031712 -0.779818502678308
-0.647867560411540 0.750820398999127 -0.289953016233093
1.19174818915397 1.05362388275227 0.427235595620303
3.396247995929960E-002 -0.389478267508449 -1.79024538458946
7.331697774732188E-002 -1.48728891981538 -0.634302170040463
-0.908888566922539 -0.240752625766387 0.751118741086119
0.664683660501963 2.987639916468053E-002 -0.269400088595574
0.199887958658521 -0.349416901039561 0.853541672185489
-0.556195659088890 0.354215977295193 0.819865474180678
-1.139873858202096E-002 -0.456689598902946 -0.613019031457822
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-123.266902780272 -156.344339425267 -15.6340085609896
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-26.5684267512717 29.1478319376468 -48.0199210527468
**************************************************
Configuration num. 218
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.993049679171774E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37077201138388 4.204016822973099E-002 -8.143123674971059E-002
2.763627074178762E-013 4.29423553305795 -1.847507934328127E-002
-8.506877789660178E-015 -2.961148059380442E-014 5.44287349649323
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.53927690714382 4.17520128349388 4.95886793269714
3.91412501331546 1.95019289567223 0.711717665555873
1.68519025027358 4.05766969775992 2.16482480333959
3.76236214613764 2.01132147381741 3.56180069836508
2.87034140135039 1.21232386791297 4.90822654675628
0.671188762049476 0.546023331591985 0.822514854914270
2.50354613643475 3.40091710850487 0.886869202833406
0.224880717657706 2.86371424318636 4.96310337080567
3.17415760389081 1.27622318565787 2.12143465156639
0.516304580777162 0.654875596474285 3.84436084837039
2.42225837145089 3.37886753109945 3.55765186705986
0.419431703206213 2.76137720452507 2.19332950081647
1.48403935128030 1.11604433579814 2.85649070406810
==================================================
Total energy (eV)
--------------------------------------------------
-89.7253854820892
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.14457803738973 -0.726898245926449 1.297674233534921E-002
-0.409693905178951 0.730012197857324 2.41639877847625
-1.14872044034040 -1.26550471101840 -0.789195977975163
0.238375865898382 0.924685330514965 -1.12669633836389
-4.398577799311907E-002 0.918330465967606 3.708919645584102E-002
0.637796916939631 1.35684442593745 0.324928269880925
0.189706739859658 -0.511467033715325 -2.30627463514584
-0.133210856463451 -1.47860932218527 -0.382445082173812
-0.958459144433466 -0.470007597204144 0.408958530845262
0.546518477350517 -0.104493628587751 0.253551922637886
0.339911756910321 -0.253856479122480 0.894153455159578
-0.342873767475158 0.548196263017793 0.711303684317654
-9.549609693384138E-002 0.359869489616690 -0.455184906597584
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-125.053859193389 -132.807274517314 -8.28401085303200
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-42.0707310784541 39.5982593859933 -55.5380110819485
**************************************************
Configuration num. 219
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.282388280870854E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37840642106272 5.708940723294494E-002 -9.744242471471888E-002
2.756130275535026E-013 4.28835763786218 -3.130943880508045E-002
-8.731465827549814E-015 -2.968225234393539E-014 5.42598814773943
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.60436772150868 4.14226288660263 4.86166984546304
3.89700405487251 2.07001540642979 0.780459006926108
1.67420343737739 4.04871315854741 2.09414670261374
3.77010524801857 2.06419153417547 3.50564738930934
2.84135724472528 1.30842393746563 4.88662474944029
0.840211279622303 0.691297980296634 0.876915938583134
2.58386351612480 3.34874935268960 0.696061939766076
0.284989882561610 2.77396550400394 4.94034170046508
3.07511422445819 1.28543488119395 2.07659054765488
0.467726970453432 0.670092158315057 3.88422166240284
2.34773613082567 3.36971370273972 3.56696948845429
0.333416092717282 2.83140238706192 2.22384617109937
1.34873033868424 1.15165956376943 2.70663093464422
==================================================
Total energy (eV)
--------------------------------------------------
-89.6743503288317
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.806917145644579 1.88986683896546 1.59322793618611
-0.764417662494729 -1.03896120986978 -1.30937932509623
-0.153401937823170 0.136196664723053 -1.10260085882050
-0.305527757614430 -0.881915360406380 1.36600462096705
0.532634099309796 -0.414172852581944 -0.527742543611164
-0.390752136257829 -1.05986155923138 -1.17439803849005
-1.57820054017240 1.14831027065435 2.10987702640448
7.891238126133267E-002 1.03270844786265 0.169762279260298
0.798566447122546 0.249685857765082 1.10283542371035
0.902821793338820 -0.741976549074687 -0.639524535692026
1.64677978504332 -0.366442688887427 -2.14681700026145
-3.613550895878367E-002 0.398258997521108 6.785103138145064E-002
9.133254551952301E-002 -0.350638772075289 0.480759072760036
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-173.477727441860 -154.045627114224 -5.87457592995157
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-48.6077956937414 57.8763890696204 -36.8030925196558
**************************************************
Configuration num. 220
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.282388280870854E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37837445462411 5.931001338581086E-002 -0.100909651357954
2.771524872724067E-013 4.28599840273867 -3.265822498468574E-002
-8.082339773524948E-015 -2.850602063132580E-014 5.42380226433098
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.60648984108904 4.15437648657481 4.85827384298526
3.88227059052756 2.08320871223501 0.779378118751694
1.66903921637976 4.03858263590244 2.09334670687610
3.76437049448832 2.04384479968273 3.50456393694524
2.83516653294653 1.32718342732820 4.87847639914852
0.839920168021912 0.707716273887357 0.868893504648681
2.58295688942791 3.34507854950490 0.695386501364803
0.286718572431911 2.76846314010543 4.93219779440361
3.08272840485377 1.28112959791344 2.06025061496800
0.470457834961300 0.663146451597722 3.88176466549802
2.39481000749755 3.36871217256706 3.53254577576031
0.303779051450330 2.85092085609586 2.22125143847516
1.32365837956521 1.05170200912219 2.86585791629851
==================================================
Total energy (eV)
--------------------------------------------------
-89.8238837547797
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.269791289378365 1.08313414231806 1.58701955090913
-0.393703660097418 -0.960269861818048 -1.24211534103390
0.170014538506533 -0.109275314388862 -1.89213789251866
-0.567833566780035 -9.025993689519630E-002 0.926623659613099
0.446168617670975 -0.841318809611749 -0.669262828939445
-0.159431341131863 -1.22677199750497 -0.840898066331874
-1.77810288363581 1.36699947682736 1.80087778731243
0.145765761330377 1.10025350539241 0.121321305219414
0.463013164467585 9.307590462128189E-002 1.39486220666683
0.517564058078794 -0.582292580206644 -0.247198902156153
0.719625859677288 -3.052404118338902E-002 -1.04556497953003
0.441119582502031 0.209662704216435 0.198476179479864
0.257786913697243 -1.674034157303051E-002 -0.105552929186895
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-168.129605016320 -138.783087209071 1.74550685279224
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-57.6058884523836 46.2105993829003 -38.4274881000016
**************************************************
Configuration num. 221
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.607715221875968E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37847958652801 6.058830792142419E-002 -0.103847093096476
2.773186187313081E-013 4.28448385172702 -3.513964848197904E-002
-8.084631816671595E-015 -2.667111712446168E-014 5.42167010643380
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.61246397642541 4.16799931085192 4.86633892125931
3.86973318009817 2.09215033950550 0.775086814861413
1.65129954266937 4.02623687159166 2.08010412797191
3.75162208666109 2.02568375156808 3.51030587240810
2.83098845809465 1.34662272792734 4.86813046120761
0.835301527849909 0.706517724729290 0.840456762599307
2.57676540517660 3.34792241664227 0.722265378134862
0.303644813914056 2.78163960528616 4.94331249839923
3.09730536902574 1.27064544421570 2.06155590718431
0.472880871904339 0.663098922181275 3.87713936896582
2.45735669328813 3.36797797007592 3.50700099893330
0.290888864561234 2.86812850962291 2.20935730052656
1.41076089361269 0.975896734474462 2.99337637865167
==================================================
Total energy (eV)
--------------------------------------------------
-89.9188477933126
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-7.609139596846429E-002 0.331078865792448 1.08578633278485
-1.516037777966719E-002 -0.745831110055325 -0.915894066534530
0.389205852115179 -0.364284249028970 -1.67572325998456
-0.236724996839307 0.678098709544947 0.459965594380821
0.401335540179636 -1.13588379723801 -0.405154595212339
-3.417437519515221E-002 -1.03161535916084 3.382359807191358E-002
-1.66296382768087 1.32421042722664 1.04367577034892
-0.153812357941907 0.710545371568199 -0.169583418175013
0.363536994326595 0.189902436528701 1.09535992178169
0.543110319315107 -0.548169672866703 -0.102033865312562
-0.289026965208554 0.245709980725722 -0.284756218703269
0.739835627333268 -5.378941180418426E-002 0.385895103430772
-1.025580298265065E-004 0.392195922657781 -0.560494310604530
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-170.394056348426 -126.104122934169 8.45174660255730
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-57.8141438817976 37.6086135684226 -40.2607642981070
**************************************************
Configuration num. 222
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.965567095754285E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.38012692243282 5.925318997585340E-002 -0.123514216350148
2.822338969673009E-013 4.27165540730100 -4.735628838683485E-002
-9.937432012090111E-015 -3.054738619530559E-014 5.41385935566937
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.60832586687626 4.25745100193005 4.85098313095897
3.90575587031334 2.12168452386538 0.731992510532754
1.61701741681058 3.96294891600714 2.00359593825975
3.71509181514480 2.04265497565950 3.56283497612994
2.83547861969196 1.32084396130129 4.86665305808479
0.819956541635381 0.634611251260994 0.797304015116402
2.57120170027550 3.40370493397743 0.826907191653731
0.334580562856604 2.83961630635978 4.96973894549891
3.21868931420603 1.30183905802997 2.11126637450167
0.469221825771190 0.694529965738441 3.86529418633093
2.55720617294428 3.45117717653865 3.48222627641386
0.313379437706643 2.91568559173203 2.20194988520838
1.54986552409307 1.03341237611331 2.70782720342824
==================================================
Total energy (eV)
--------------------------------------------------
-89.6913427789846
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.626938470894746 -0.740878454641348 -0.991208650941132
-0.411027998885296 -0.590083833024753 1.73949128826321
-0.437699642250602 0.404874564466906 2.19325261997164
1.22260778915715 0.908263992540427 -1.11526036106213
0.553972631255180 0.414908977012732 0.536741720863020
-1.04963117645455 1.41643878287391 0.955370160717241
0.471078761715204 -0.657625039116055 -2.58876802183915
-0.935936287829921 -0.656278272449140 -0.507425607818076
-0.657537607985692 0.250712752256535 -0.516966190445467
1.64675804658625 -0.341577130698791 -0.497938061291798
-1.51398544777776 -0.306484468023158 0.470396298941450
0.839303876382812 -0.623477078933010 9.371628227979906E-002
-0.300448979146615 0.527039193173415 0.231432824866258
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-128.175296855011 -62.8936538579201 74.0554467161047
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.0350828837603 62.8472174115242 -37.0729720029371
**************************************************
Configuration num. 223
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.965567095754285E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37405921805291 6.355030511197171E-002 -0.142278796554438
2.826373127939533E-013 4.26035011147585 -4.459518203839098E-002
-8.814185290660081E-015 -3.360322356593058E-014 5.41028630376115
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.59580289347145 4.25296916149454 4.85037909242374
3.81169063489489 2.15244830354638 0.757005308819468
1.60396081128792 3.96985943172952 2.05055915359226
3.71812962909532 2.08601445710893 3.56030384325777
2.91586535174423 1.28169374649219 4.91785152838149
0.771481810735511 0.703914350724006 0.823242060590418
2.54438143175275 3.45503432177072 0.641830784264168
0.276761831316088 2.77147152098222 4.92928924581316
3.11432837334736 1.41208313598536 2.10173861693935
0.528519767712150 0.725587131801812 3.86048017095036
2.38554180682010 3.48671609575524 3.51659527192471
0.335477432675838 2.89040434622776 2.26629410244547
1.31965211486338 1.00759886468803 2.67867689965509
==================================================
Total energy (eV)
--------------------------------------------------
-89.8229028912988
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.291408032102362 0.650370000711650 0.397905335563041
0.944072221717164 -0.775419672310653 -0.129501005859819
9.294589228686713E-002 -1.520532673665143E-003 -1.24924652046013
0.670290685319200 -0.206842432432856 -0.525470765746104
-0.907113733340544 0.620731042000112 -0.987330827187852
-0.123485336768398 -0.386806040524957 6.908955754331043E-002
-0.522831894520063 -0.639818796215869 2.59924154873050
-6.723905613547988E-002 1.64038486017038 0.897288566231052
-0.776671899581779 -0.384246396060125 0.830430337558636
-8.036521514948622E-002 0.123087077926557 -0.859942025874644
1.45691442124223 -1.46937301351869 -0.558539441824463
-0.350054153078355 -0.303701029863281 -1.01658533741813
-6.923615666601457E-002 1.11698653246264 0.529991572735795
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-76.5407398580126 -1.82332961848393 64.3801582839334
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.47502642650581 61.8877948752667 4.80917620102861
**************************************************
Configuration num. 224
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.965567095754285E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.36777171542474 7.592536767880770E-002 -0.152931636749006
2.791895855545070E-013 4.25140207368153 -4.285696943004281E-002
-6.961893812673087E-015 -2.734941199323794E-014 5.40388210311460
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.58084500227615 7.005127886123259E-002 4.87990912083428
3.77187598178621 2.05790870548931 0.752223623296818
1.52636265041837 3.91710947029011 2.04575064117836
3.70039158057414 2.16388078647634 3.50714517532506
2.88303293745492 1.25550169404300 4.86246150840788
0.745592831371348 0.674716937100969 0.848823503653906
2.47144156882406 3.29699303781905 0.771252025022373
0.226455351629262 2.89638393174849 4.96305784021330
3.02793777856935 1.38335051929264 2.11735461441886
0.543731955744171 0.758339628127673 3.77962206662348
2.41945447743662 3.32458907348588 3.45107888455232
0.274534504906139 2.84474858543063 2.22201275219472
1.33204232927305 1.04943825681253 2.78359127306012
==================================================
Total energy (eV)
--------------------------------------------------
-89.9750970842456
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.670240308131910 -1.94725311305930 1.06107787590842
0.604066476005316 0.389249715520535 0.125998639962448
1.35299950496243 0.208099229917971 -0.659049867223377
0.700245726496436 -0.518039634625014 -0.363306738281694
-0.135645436764984 0.132436866842099 -0.354662058850561
-0.335890432100771 0.607460362059245 -0.667378025198453
-1.09035554878728 1.59636133169967 -0.810661010438733
-0.910599994266343 -1.14013534386207 -0.308474459367730
0.472413118884627 -1.00634945940468 0.307210007917225
-0.425609968925422 0.563978245343281 0.749764428263559
-1.17360454821869 1.58044884564204 1.13852466696763
-0.291503900927534 -0.338493599362863 0.276502054854099
0.515539758557184 -0.141680303529134 -0.501500081571979
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-69.3718528674762 -43.3055275134599 82.0522022345649
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-10.9999317413785 51.0206665806652 6.21753076907863
**************************************************
Configuration num. 225
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.965567095754285E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.36379273957324 8.565370859488194E-002 -0.155568291386228
2.788795625716191E-013 4.24297905583243 -3.318029583747183E-002
-6.674437310797590E-015 -1.775181495383912E-014 5.40307428241244
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.56092003875149 3.476435300385652E-002 4.88404832843855
3.77400062114778 2.02210976251281 0.709477633143291
1.51908409858842 3.97351870390426 2.06136430560447
3.70118148456931 2.25923724784002 3.48708884259306
2.85068646758362 1.26437377957169 4.81630695272728
0.730825906696003 0.715678812578585 0.809060615359808
2.39163704379915 3.38293538151895 0.768022363958971
0.143132973127866 2.89304199592157 5.06448890181762
3.08686771695207 1.36216367719285 2.08204175221317
0.518277159918470 0.780563010550297 3.80753803661867
2.34442808224601 3.34591785870895 3.57074209593355
0.271077752925217 2.79931529905616 2.28276091525425
1.65266994811457 1.19817632524343 2.63142723228029
==================================================
Total energy (eV)
--------------------------------------------------
-89.9647118415928
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
3.974719799788590E-002 4.744092436939951E-002 0.426572592860160
0.206102265772064 0.332927175198856 -4.196120841441593E-002
-1.11195812097134 0.597680470883324 0.999646874281126
1.06408394029778 -2.36363875691421 0.829536780385135
-3.653329699254781E-002 0.463138285373550 0.490503893421105
-0.546486015323140 0.366962091448290 0.915574373487238
0.388641538461621 -0.383633741109063 -3.203201144900387E-002
-1.632478173325815E-002 -0.198356230953467 -1.84799618644477
-0.255717078200340 -0.287226072469784 0.912672310481895
0.468160396950127 -0.264152898364071 -0.610591713471685
-0.248797368800732 0.645671246825598 -1.39709765426397
0.470186882736670 1.68808016646437 -0.564331125045140
-0.444512723964198 -0.634837877210465 -8.201648575987298E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-28.0990837492259 -43.8556008288068 46.7565481812383
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
10.9599225922532 31.2224335897432 -1.29966627744476
**************************************************
Configuration num. 226
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.965567095754285E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.34959713807777 0.106259663987572 -0.140881782043495
2.845840421668134E-013 4.23271894360635 -2.232966440527373E-002
-4.956759825966968E-015 -2.115564130664463E-014 5.40629388583532
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.58038871202292 4.912466048687264E-002 4.93957492930906
3.74973466562267 2.07721368026918 0.692675400408685
1.46124155077774 4.00640351963732 2.10925698410734
3.71989363918527 2.17869094354881 3.52497823903669
2.84339089430755 1.30679188461584 4.86138191792205
0.725572803114546 0.727247395753701 0.816734560497956
2.46899958040579 3.44144552300278 0.789220256278548
0.141923013174537 2.88617970434424 4.98334031047388
3.20721534987395 1.32898544747746 2.09324245663623
0.579580921223073 0.785042790818870 3.76146572746262
2.37879894688008 3.46972806377597 3.47625916820473
0.270942668972306 2.91179459126369 2.26539711403960
1.54724837329251 1.19115535445812 2.60314918636396
==================================================
Total energy (eV)
--------------------------------------------------
-90.1844199652865
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.371721464652564 -0.472211856626153 -1.48602441951176
0.532169727547165 0.916836473772664 1.89597864354841
1.15086807907796 0.426988428790554 6.748184300690602E-003
0.210221413455411 -0.161837118320563 -1.55818607770671
-9.292964433965936E-002 0.445669779357457 -0.486935302755290
-0.383357656943584 0.529686437696753 -0.205595034641191
-1.17166581919267 -0.396463613922137 6.031603063973211E-002
0.597649269998397 -6.888163892017386E-002 -0.367670396378730
-1.34352509016424 0.242270904963642 0.678732459345532
0.258843570441590 -0.281882415319207 1.02308100375807
0.301407513304509 -0.999411562794959 1.00888291457653
-0.831827652080972 -0.852447451355702 -0.398696755907531
0.398509733686211 0.679770637250741 -0.169996549221354
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-3.26412590103716 -7.55097168192338 54.1595849188070
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
38.8826338827861 34.4452577586725 18.4193177120438
**************************************************
Configuration num. 227
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.013705182123669E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37704363074434 0.219881333236991 3.615765835835975E-002
1.580632032341661E-013 4.31253088517405 5.081384004380505E-002
2.754655148549529E-015 -3.621161492284395E-014 5.42497378904713
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.68271563168686 4.33092980026027 4.97696513890889
3.76562759845262 2.24578000500658 0.917110398729601
1.33165917070906 4.05018306233687 2.25660696705300
3.71499934085895 2.22482727395437 3.67504053512651
2.78899775494162 1.42015232834892 4.94673177403754
0.486231023185241 0.629102027945525 0.774017581735918
2.42129540623834 3.50785234018539 0.831101208390416
0.212744405000565 2.73700404148500 4.93608093851884
2.95387157489984 1.60594191198633 2.27126139211793
0.568887704743706 0.656893832496883 3.72165686902426
2.39937279994095 3.51014724317938 3.61979461105085
0.234586338279171 2.92969451372529 2.16736790981633
1.91363835140770 1.40551344344172 2.07456281168008
==================================================
Total energy (eV)
--------------------------------------------------
-89.8230549135556
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.86740022395321 1.52312282007412 -0.330843260878807
0.729129181954584 0.173580777518373 -2.94734113203121
1.37233288282939 3.13743384492177 0.128765504744795
0.817615555727365 5.903774332651579E-002 1.81920341762174
-0.436659513803033 -0.668245603981615 0.359713802343870
1.07123561272671 5.648234690464222E-002 4.264979418527361E-002
-0.188179458704536 -0.139962247249460 1.04927117461082
-0.489001519648523 0.730816224645541 0.157557609472188
1.93013391967665 0.111674744087871 -9.447259155311948E-002
0.200677187154824 -0.126199090740874 -1.52178383525372
0.104910319783221 8.195917307815669E-002 -3.176577374147038E-002
-2.27786275592628 -3.73633151092916 0.934414152277793
-0.965217487516461 -1.14926688991720 0.436593138061411
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-74.8308224637648 -13.2306667382448 -17.8544547983676
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
81.4489766366001 -3.47788956458099 -15.2750736794152
**************************************************
Configuration num. 228
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.013705182123669E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.24163653330705 0.406326699660842 -6.010924021676648E-002
1.787038124697361E-013 4.35572066332696 -6.483494820463104E-002
2.034560061034291E-015 -3.427494108967059E-014 5.45199744166805
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.57753108586971 4.42826715198515 4.87339258299547
3.60670617374366 2.27425057343655 0.553561173240139
1.23125334898015 4.06643740929502 2.13315707855619
3.63661406194900 2.37083096471410 3.46650941370573
2.78787082359294 1.31051826888893 4.85827732051856
0.626090974681038 0.744448018539038 0.779617867920316
2.25867009341307 3.45502862178020 0.632786228261041
5.597335496918569E-002 2.80435933432122 4.82184193922508
2.82457339141227 1.70018863897076 2.13341741383899
0.657929910236080 0.670364491940213 3.54739715467764
2.25674104588532 3.55988666284794 3.52267305593800
0.165058606573022 2.83525820439226 2.05285289886477
2.26405685148983 0.682837235375962 2.06515809095889
==================================================
Total energy (eV)
--------------------------------------------------
-89.9326223465118
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.581095283991850 -0.383455521421113 -1.23154138545842
-1.33831847604525 1.64067892290180 3.03319611792449
-0.658730736927809 -2.19484863646884 0.157891895363246
-0.813424144485560 0.115529588111129 -1.18488840410493
-0.172313276328336 0.739174219361290 -0.534151509141499
0.319131960259157 -1.06996518916828 -0.666065221749691
-0.542158950866849 0.283280528876302 8.755499005199377E-003
0.988705730982219 -0.408519729670727 7.597531311456662E-002
1.53498569827683 0.579350613466840 -1.18580666553772
-1.78982422928317 1.34806528433569 0.586365557953613
0.535562863103114 -1.50228473764960 0.139480168692271
-0.525163223938853 -0.327443038649946 0.778884616587669
1.87652445968703 1.20603509895109 2.062855782943608E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
110.246445451397 20.5389629111127 -30.8234436121879
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-25.7434000405094 51.6242827274786 32.0285805699034
**************************************************
Configuration num. 229
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.013705182123669E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.22733152270028 0.428126852044381 -7.820416468137177E-002
1.784268517211722E-013 4.36772896861141 -0.116278653107478
1.576051261781266E-015 -3.329405396457216E-014 5.48353822930875
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.49077631157633 4.40289007728703 4.78228366827552
3.60210549916246 2.43010110908745 0.613439975710894
1.25056394476496 4.05512829445282 2.05499529601850
3.56994781143948 2.38129520713822 3.47735687292779
2.77977948717870 1.37877660713260 4.81611170880829
0.576046094323835 0.665317291800439 0.816286654956458
2.22557207265723 3.48887163276002 0.629507918896699
0.103449310215954 2.77541514080317 4.89015737644424
2.80540308803283 1.66320783865465 2.09445272152614
0.544258616506289 0.639622685750324 3.47914377108816
2.09809308053122 3.38280994379944 3.49923871829497
4.619899571630012E-002 2.87408615148407 2.10222213030728
2.61339285548556 0.673821547331054 2.29842615135117
==================================================
Total energy (eV)
--------------------------------------------------
-89.9890402063443
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.612954584847874 0.398955147623951 0.180633221731328
-1.26779389414307 -2.07128313099203 1.49227765275622
-0.221395512573779 -0.116772069859711 -0.172223231824102
-0.741224187582572 -0.566354226672083 -0.107630087441494
-0.909912419860281 -0.464162738770046 0.256288896772312
0.303875129549582 0.418173874363372 -1.27177900035456
-0.491128110549790 0.291523321473305 -1.06268116270835
0.137194377375823 0.304742424949134 -1.30385469189390
1.01790785418974 2.20693343163103 -0.888962864036937
0.176604022080619 0.886800063809731 1.80994403094138
1.02674222146272 0.417655827882534 1.35822855048463
0.818091604819441 4.346478327487043E-002 3.399071315031950E-002
-0.464429745284623 -1.73598127532769 -0.329235269941764
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
45.2463284783758 -30.9019760492581 -61.3170997663658
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-89.0018075513681 58.9461061407656 3.68669669326889
**************************************************
Configuration num. 230
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.013705182123669E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.22425997238032 0.397517674763387 -3.086248259252884E-002
1.780821228876665E-013 4.34092828035831 -0.158291031821357
1.650473985065306E-015 -3.523875484484421E-014 5.56417364493151
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.49380519987012 0.152175164707363 4.98482537720418
3.61326532307289 2.47362499607010 0.578972692209423
1.24238206792168 4.10316868604429 2.03114958571709
3.52113565819777 2.39449511264779 3.48264732117788
2.71700102389642 1.43135217105732 4.95854128515873
0.515627421564890 0.770638341753025 0.747412872955604
2.23896665652417 3.57178101307051 0.475045337790027
9.266725623708437E-002 2.91750302438639 4.88279189866181
2.95689643010454 1.73206755364458 1.99378758369510
0.584610578944403 0.770241915935210 3.55336800172276
2.20907923918669 3.55173448158224 3.55000965142506
5.240106814836765E-002 2.91381562914637 2.02509124960664
2.54241331981989 0.735130236472502 1.98172009887943
==================================================
Total energy (eV)
--------------------------------------------------
-89.8929179314441
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
4.599335262667004E-002 0.104737093251301 -0.280388352700633
-0.978513329875113 -0.339963540405235 -0.262738943608222
-0.692859752096977 6.751084335823690E-002 -1.694628064866318E-002
0.553241112484582 0.551126839550455 1.35761548361697
-6.408257434903191E-003 0.492306083687970 -1.59438608435852
1.95597587843474 -0.580620596245692 -0.993439445090289
-0.518957497475297 -0.242215717211243 1.48376457281259
0.130627598873261 -1.03639908165772 -1.53911720136350
-1.97069520538089 -0.238596144930224 1.44715490198704
-0.275759346746603 0.297553516055343 0.436588014353043
-5.421724839735693E-002 -0.666351884527356 -0.986927398056771
1.95936216582554 1.79655367023156 0.760902716972312
-0.146715617259864 -0.241254788768952 0.195606236637125
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
67.9386724603668 -43.6390126710540 -122.522610529658
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-57.0203453040971 76.4302104965029 -20.9501268143166
**************************************************
Configuration num. 231
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.013705182123669E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.22606334917503 0.321035436170507 -1.511664598046159E-002
1.727338765668976E-013 4.32779447551515 -0.126313026811210
1.713623071804293E-015 -3.571140114342341E-014 5.60450930683395
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.56634755369995 4.38796507764680 4.74735246955984
3.54602333394779 2.30856130300734 0.535389940648357
1.19956711106038 4.27460116418965 1.96689275977607
3.66027397354490 2.37328729473034 3.48672421276153
2.85682201206263 1.36589104510478 4.82159881212454
0.595396092260895 0.783511970506289 0.658294409015149
2.19518465778993 3.52066968286105 0.486223164645974
0.156158440581349 2.92244553382555 4.90100587129257
2.96016689990244 1.71628182089322 1.99723332351624
0.677565644550179 0.801107059727047 3.51982946045758
2.29681988213054 3.40299721837227 3.59157102425539
0.172912260985092 3.06825656316675 1.98701779371227
2.75126568118395 0.663846687779052 2.26128972176475
==================================================
Total energy (eV)
--------------------------------------------------
-89.6366809743254
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.235780354317956 -0.743704342768818 1.45826773039701
0.707343067367210 2.56246330586901 -1.04684277481472
2.36310120711251 -0.649239659610066 -1.54919028360546
-0.227405878928038 1.95240257445414 0.762762924014407
-1.03103828482199 -0.355891837278079 0.263326145992923
0.852045788622596 0.783833863019963 -0.410412171152405
1.25685521884900 -0.354823833419684 0.754551930037744
-0.274939003806970 -1.07327681510498 -1.45542696540756
-0.117027391812026 -0.109835912892439 1.62096796518512
-0.363411358895591 0.621399673283436 0.143439989630222
-0.713741416620035 0.957495994149985 -1.04114171867457
-1.84612846144343 -2.63513093774674 1.15198035830789
-0.835422254661313 -0.970977861561561 -0.635788065412587
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
51.9943369000026 -47.0833345523549 -129.432315157000
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-30.0306722415685 63.2693383754667 -13.6454094350538
**************************************************
Configuration num. 232
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.107048449669247E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.23435647237477 0.297327167242637 -1.661758772806755E-003
1.706405601268006E-013 4.31313721547023 -9.600228401764614E-002
1.698983137463758E-015 -3.650187398417974E-014 5.62408739048085
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.64288146247969 4.35983445137743 4.80937395391526
3.54791755928581 2.36370040285676 0.508270722383014
1.19265124252898 4.19301455360945 1.93871929923351
3.66784140099223 2.43866360434223 3.50063740558337
2.81967025649866 1.30295037488696 4.91626424491105
0.688425754135202 0.816544804471057 0.600439430724156
2.20254047027185 3.47848557645722 0.584519299491499
4.825827494201148E-002 2.90648421146641 4.84007233986856
3.07121987680893 1.58760041413160 2.08348985040423
0.697482688272148 0.840063054084222 3.55420350261614
2.33528574364522 3.51143149563791 3.59144997634634
0.195118961922716 2.87027138092652 2.01560342814874
2.60502554952774 0.629494859688115 2.11792427993691
==================================================
Total energy (eV)
--------------------------------------------------
-89.7996819545165
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.48886679948229 2.02682820327637 0.555448323259971
0.481520977601628 -1.70657167545011 1.33538682729119
-0.544713026011091 0.272140195078256 0.368669072600997
-0.228557618070368 -2.10478880656179 -0.905258192682345
0.272674026387083 1.45731142043336 0.188159431428713
-0.410691528369576 -3.536603015678271E-002 6.678926379031369E-002
0.894898022976443 -0.935137564102180 -0.837900635844121
1.85946924842782 0.647458823673975 1.08429089918601
-0.487035788475869 0.850470365271528 -0.600047174229171
-0.119490390214997 -0.535902192656813 -0.161108578258591
-0.372017761750255 -1.41763617586963 -1.59523554389849
0.118408972058269 1.74115051801487 0.187199435354832
-1.940167759794347E-003 -0.274735099283169 0.317740789395045
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
103.533553918670 -23.0595208934733 -142.790214057061
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
25.5089031097748 71.8693115566635 2.51118734394791
**************************************************
Configuration num. 233
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.107048449669247E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.24675613706259 0.278837098694868 1.794498554419497E-002
1.833527097724252E-013 4.29580035413725 -5.661827671367072E-002
2.125899634814588E-015 -3.642211037788108E-014 5.63239573357219
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.60933462268806 4.39136980018913 4.83297595837561
3.65231292470950 2.36397763263110 0.503793917292580
1.20886505455701 4.18508951654593 1.97609385566945
3.64583613990849 2.32260511198349 3.55742988840099
2.87452963544308 1.33197219370190 4.93146396214857
0.698161125618005 0.873148751026191 0.600530331114271
2.24016026158302 3.40404101325784 0.550067139093500
0.154377702198733 2.95372349928779 4.82210407766042
3.07456036700828 1.59615608045004 2.08221971165454
0.642895515247601 0.783862001424636 3.53715246455664
2.28479570985770 3.36791015766994 3.53922038023003
0.144395858430770 2.95751405774196 1.97089141678964
2.53804412439382 0.713916218677766 2.05879274411700
==================================================
Total energy (eV)
--------------------------------------------------
-90.0862890497901
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.257082863061204E-002 -1.06278855926918 -0.138915263437252
-0.252839103431947 7.945025469242388E-002 2.39724433644588
-0.210297014873561 -1.02448758167458 0.127143924987787
-6.825799880662688E-002 0.321865273889381 -1.07996812447008
-0.377757672200778 0.159956324361984 -0.758292694284810
0.393443401787006 -0.591430875857248 -0.575377563933252
4.026752597638628E-002 0.879613033380501 -0.697464281166894
-0.210746735385790 -0.686106001496625 0.155085036242605
0.521903059813117 1.03708531320508 -0.692892324424299
0.869645890819479 0.105988998939006 0.230882070407539
-0.663027130292936 1.42168767230230 0.509482184897054
-0.112440898998236 0.172245446113221 0.283973958480617
9.703580851427612E-002 -0.810282449669401 0.225282488703753
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
69.9139350653486 -46.9923970668022 -187.335971759599
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
41.0354200794480 38.0446660639000 -19.3779905528064
**************************************************
Configuration num. 234
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.107048449669247E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.26825455801638 0.258495002310133 4.815347609055715E-002
1.833524717185600E-013 4.26586663939331 -1.762410639330063E-002
1.989633261376927E-015 -3.509298155642504E-014 5.62988707573842
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.59209848485597 0.167126743781685 4.86237001831543
3.77420747111171 2.38644001341724 0.620178406444796
1.41237657020200 4.08461523078769 2.02554858252489
3.61204690814241 2.30593050684536 3.62919445643013
2.82857720925288 1.40803413430307 4.90136562723767
0.702735732531624 0.878324641583333 0.549809900816305
2.32055621923874 3.44781389056494 0.560355030862797
0.156982761816966 2.92962660512246 4.84834718656293
2.89228183605542 1.74149296820316 2.06285452227428
0.672234670358095 0.836766762099533 3.47294905949856
2.33174016555252 3.43215864728966 3.50779006509493
0.131855588509902 3.06252206050654 2.05134672428444
2.61649193486643 0.712690385528882 1.86854471955895
==================================================
Total energy (eV)
--------------------------------------------------
-89.8948699277125
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.112078546776737 -0.915673000373177 -0.422217148635650
-1.33643858667074 0.255739578260765 1.35161792662696
-1.69991936564557 -1.04635060806422 0.633540077789861
0.909951915848902 -0.123318746842274 -1.72293500627125
0.203423998927920 -0.285086165836029 -0.212259981842396
-0.145377870019540 -0.321904818722019 0.647514669752916
-0.570514553650565 0.722500449595286 -1.08467265864780
0.405009334751546 0.286743527216747 -0.206174751362665
1.94061099739628 0.677549282276407 -0.102857746483503
0.344138151508122 6.077612347664869E-002 0.330094452382357
-1.35521486061034 1.76081547197106 1.28981440590098
0.373921041289071 -1.05479547608164 -0.838148854673951
0.823562140284986 -8.163519852912898E-003 0.332394741391041
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.584605578485745 31.3586159898095 -197.326912547300
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
50.2677240411351 14.7257642300955 -41.3904122073446
**************************************************
Configuration num. 235
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.107048449669247E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.25285087579654 0.287834260473903 6.687969150443523E-002
1.875993220131067E-013 4.25893294835318 3.944126700944396E-003
2.242768820446602E-015 -3.545119573787838E-014 5.56140687224105
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.51627143655897 0.168237809233883 4.80611845089648
3.64974920936892 2.39815438678015 0.706456666874182
1.36143390362540 4.03035218695917 2.01041865904267
3.65890698183705 2.35693088822256 3.60242353362156
2.84880841884485 1.45475494971947 4.88310318362847
0.653929893716028 0.926396458418478 0.616284458554871
2.31899657203474 3.58810143119670 0.630001967410545
0.182443059275456 3.02368522481158 4.84506964425981
2.84591427622467 1.86863600530281 2.06805066536426
0.607056702812760 0.862983558392841 3.38191105278018
2.31964124280216 3.47995441323032 3.65561695828827
0.135551768935727 2.98262797583051 2.08277543127165
2.73286603124459 0.732071324221192 2.05176155931086
==================================================
Total energy (eV)
--------------------------------------------------
-89.9423655059850
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.078605189213902E-002 -6.618206086855312E-002 0.582210305623364
0.406983103199058 1.09299790428568 -1.91648606419540
0.695635466668663 2.02474972925622 0.776088398475355
-0.491111885237498 1.20679433404417 -0.178685428403535
-0.491946949863500 -4.524445069372645E-002 0.111333361258317
0.550884031421399 -1.02473603205498 0.276369324087179
-0.448366750964619 -0.336297170885471 -1.35761763808553
-0.204016657197401 -1.06338301451098 0.271824326177668
-0.539181372354551 -2.31442193390600 1.29116727664363
1.31934929354025 -0.598532879971103 1.14842317971945
-0.767027126139648 0.921805255963864 -0.951537152393731
0.768054240890319 0.314789170660785 -0.397775046283258
-0.784805233300941 -0.106661604881708 0.352231627408356
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
18.1500267174730 43.3770336013015 -92.3573500327525
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.72689418754561 -5.865657738665624E-002 -63.1732595684496
**************************************************
Configuration num. 236
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.107048449669247E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.26519553784912 0.347125356917070 2.865549943374520E-003
2.128512473583890E-013 4.40935838964330 -3.212264740700201E-002
3.836982137048830E-015 -3.468271988358616E-014 5.43760132543981
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.49279501694349 0.123939636862496 4.64208008460041
3.70274043757385 2.47207130215945 0.454790905334269
1.37536451955322 4.13796383088000 1.95095262610522
3.51941230679648 2.37743148854182 3.36030122806496
2.70152394967377 1.35461024746969 4.53321948793338
0.629664362346193 0.888438869336320 0.571655612253839
2.15401467522972 3.37124857761860 0.305601443305038
8.134827608142786E-002 2.95803637820841 4.53467260377606
2.91185658682957 1.71848835779459 1.79242377673462
0.513269560674027 0.727624214400700 3.40399807777593
2.21866127481156 3.51775348727350 3.28504164018246
7.881335752498220E-002 3.01532643539695 1.79451910759643
2.62583154388126 0.620250449125129 1.87965805353928
==================================================
Total energy (eV)
--------------------------------------------------
-89.4727268194461
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.445969895196364 -0.219380191560606 1.16039547527035
-0.942183836633434 -0.272462542877913 0.603841697900257
-3.55568154901953 -0.965432215611186 -1.76047687465222
0.443915479790513 -1.03862436203168 -2.04310170810948
0.906588354774976 0.761599626742793 0.284973326600043
1.27474901030493 -1.89908628738880 -1.22287128560750
-0.113940388035942 2.44631331878071 1.10847803344654
-0.773140136893528 -1.02834915716147 0.323533872117266
5.767535809352869E-002 0.425702877037918 2.05538365338907
0.899649180287114 4.731124068662156E-003 -2.22299497004303
-0.467455787056142 5.454904326922210E-002 0.885401327423125
1.12359593955712 1.14750505876918 1.36485021603888
0.696819743785489 0.581363877774927 -0.537896331803563
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
7.36924550715889 -134.989968691747 -12.6266330921421
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-27.8548202280090 5.41422049354416 -18.8899679932870
**************************************************
Configuration num. 237
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.258300024195566E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.29751653856882 0.346099335061381 -2.097164077103011E-002
2.436780736910601E-013 4.43180361100923 -1.825719675438905E-002
4.371929275533927E-015 -3.470890647324470E-014 5.42868048657446
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.67056803236430 0.144953727532304 4.56517292047454
3.65050196977211 2.47725007733735 0.498471850065619
1.28950136761637 4.14955313908622 1.87344507034462
3.66444599960943 2.28113114053343 3.24362465810852
2.82535448431757 1.42850381160898 4.58399387290707
0.565166579296778 0.840316342828060 0.488566052070640
2.23092831448574 3.55787179283222 0.488828300119185
3.709934345046064E-002 2.78967839045989 4.55288489938946
2.86247021254824 1.75003164616227 1.89573161227458
0.615216540450127 0.705709656521047 3.19389380371872
2.17262156164532 3.45044871006956 3.36415209703668
0.181248950936535 2.91164639195076 1.91630912001014
2.46459262697319 0.650649374059542 2.17741454361287
==================================================
Total energy (eV)
--------------------------------------------------
-89.8221664935759
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.988205606635452 0.397545864354909 1.05417181955410
-2.111747346470677E-002 -1.26792063571364 -0.671037609187710
-0.911465168685681 -0.298056046531886 -0.212092691002749
-3.018681346167991E-002 1.66206317090693 1.71778986724215
-1.35774951605050 -1.56763191089577 -0.168656900099901
2.11647633617128 -2.45007627446660 0.300816263852400
-7.927668060221106E-002 0.907943534141414 -0.957822167363712
0.670287503090841 1.39628408179209 0.642323567429023
0.334424942135796 0.116409048999601 -1.02717793959914
-0.113644655542252 6.615794832718280E-002 1.27298253060117
0.556290208786251 0.849250003407479 -0.306346254336392
-0.712419521786578 0.325427666712277 -0.787490514243034
0.516736142276558 -0.123495187001735 -0.861012295918217
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-4.51381177663278 -72.1956173119276 -89.3970502201531
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
31.1123187471897 28.6951161720192 6.71431555155121
**************************************************
Configuration num. 238
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.258300024195566E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28157003813164 0.337565764818265 -6.031389543096248E-002
2.529763117526380E-013 4.41355994553044 4.251129691706487E-002
4.077745961605836E-015 -3.386224542299400E-014 5.40384632734747
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.57203899018701 4.53379843512597 4.48785601604343
3.66079170983240 2.35570808939443 0.359819685733239
1.17735475487134 4.06589863332796 1.80207458004470
3.62292409820483 2.41160169297424 3.23933108569678
2.78828314453456 1.46582064044950 4.59668023486729
0.635897233085513 0.764004064024349 0.479256280074152
2.20209458289480 3.58649320442766 0.366145544469869
0.161772968615506 2.87693242960644 4.49084109463729
2.91174278460644 1.69197703705321 1.84666874348047
0.620776577982285 0.710993036432655 3.21814684273103
2.31831820517503 3.66073468132390 3.21393753006380
6.212343843817639E-002 2.93310235584787 1.75319204683944
2.15425572130100 0.794992418212588 1.77960286271451
==================================================
Total energy (eV)
--------------------------------------------------
-89.9355420229917
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.705442379874034 0.114183083733208 2.11664159448963
-0.966945675186549 7.773257052423256E-002 1.47391657921954
1.85620921550503 1.58390597242087 -0.407795508374217
-1.06409506756712 -1.13515576249465 -1.73601039794695
-0.518624632730320 -0.456129143048014 -1.92421190858102
-1.02646293192500 0.343863465805222 -1.57423421807070
1.10654701958775 -0.845925611329326 0.169934124589960
-0.304906233186921 -0.160517383671650 1.12698406189654
0.311598654894395 0.391362836931639 -0.397829347431947
-1.55879997113451 1.06012391047839 -0.291093433372744
0.121703805622392 -1.33134063294118 4.836037783148638E-002
0.330533486252281 -0.391526606823565 1.21641043752851
1.01713579578935 0.764059872104111 0.173886730341421
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
58.8281193285347 -47.2562982294263 -15.1557732146230
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
20.0444405553133 12.2264860263264 62.0916907143869
**************************************************
Configuration num. 239
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.258300024195566E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30498346729186 0.354645890933094 -0.106585884607299
2.470307209860136E-013 4.33562438132221 0.114725051994352
4.325942397744433E-015 -3.384401076420306E-014 5.41133511256957
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.58820890713653 4.45327960600128 4.58802641385586
3.69403724187071 2.42608534926390 0.343059964348318
1.43277019205323 4.14420996942694 1.86899987455330
3.68470634355457 2.36578035614549 3.14294042843492
2.91052501391909 1.43937527099539 4.45264416766916
0.690046671560931 0.833897390867797 0.383829946044366
2.27248426712802 3.54611608250329 0.407485420084361
0.152776933452751 2.89548108138822 4.50700228181039
2.86647649998156 1.83375449514744 1.73817907203966
0.753595513991231 0.929074964093682 3.12563995418289
2.19443011466726 3.39774927104603 3.27089422286884
0.155448415712961 3.01550060484225 1.83738779445294
2.67935808034102 0.457862617954696 1.86546084778221
==================================================
Total energy (eV)
--------------------------------------------------
-89.9453476867170
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.425838963744183 0.964834064090960 -1.36641331878459
0.442734355273299 0.165488279035795 -4.137449355083486E-002
-3.92441696335160 -0.904716209924355 -0.287929682137360
0.225655911654266 0.810699150847170 -0.257829999974401
-0.529405873829480 -0.813964897488066 5.235697337701103E-002
0.444147425280197 -0.350297228881821 1.13955858295925
0.625465124060662 -0.297095525040134 -0.773113363131175
-0.801689704679516 0.488874682134971 1.04183182665964
1.00604503283219 -1.38523858305811 -7.889766319416189E-002
0.235241457869819 -1.95417878904594 -6.818585655316331E-002
0.361874470506268 1.56250194957064 0.913807952945609
0.176655321464642 0.209922244011457 -0.188682938398114
2.15670199497686 1.50992553777282 -8.794835852102856E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-23.7494681780854 -48.0094717768449 -39.3729022659752
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-64.6407748212690 -59.5817429785132 51.9077603256034
**************************************************
Configuration num. 240
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.258300024195566E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.27761345793168 0.215692318564281 -3.191453142240334E-002
2.247034648536528E-013 4.19459259541440 9.653341684372597E-002
3.974145919397743E-015 -3.088516929283929E-014 5.39913891819616
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.30062074977933 4.21476043731988 4.58778640195453
3.56684121680051 2.30128137313864 0.390636775757761
1.26094501050975 4.15269417633658 1.84859298827312
3.52104810765035 2.32526059253217 3.14895886800705
2.77739426900889 1.38010862299330 4.43512423464428
0.634027266570133 0.880460299084682 0.389826176703853
2.02858042019191 3.27637296229575 0.296847785374544
4.26196540598900 3.23501627313749 4.48673855097300
2.95405099105271 1.55371567661468 1.73424543452191
0.661259598192433 0.923055162721416 3.13057194087279
2.09422252418470 3.33901000834127 3.22051542850781
1.673981121659450E-002 2.98819386998223 1.81488358348789
2.85135880056852 4.27888298757706 1.60930348394865
==================================================
Total energy (eV)
--------------------------------------------------
-89.9827523534946
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.25603727267318 0.894645569989667 -3.17850155949889
-1.11337851004601 -0.384524581032121 -1.50588150486898
0.945696612437525 -0.145240845798082 0.700673256446915
-0.389395032140579 -1.07501467291610 0.549300058538498
0.855832904612995 -0.525434878651652 0.528936961370544
-0.342133971984325 0.749487085118363 0.861443816996071
1.58149461721250 -0.616396961106820 1.56007753346200
-0.501502300127721 -0.601247543220983 -0.217794903562766
-1.62160796894934 -0.753204129394043 0.769168757656170
-0.352293473544638 -0.121633816177926 -0.355386336032986
-0.285868890852034 0.825965029103292 0.105166438608735
0.782038533227068 1.26830015882535 -0.160484252151292
-0.803537110244544 0.478288357376899 0.348370675063989
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
60.2481893849766 124.660188173414 82.0906140315006
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-25.1188847135819 -43.6004799731697 21.3649058888855
**************************************************
Configuration num. 241
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.258300024195566E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.26346395015106 0.194323874164066 -1.774115242634561E-002
2.275873516766039E-013 4.19289437605010 8.881231098683945E-002
4.055990031584614E-015 -3.161961335029465E-014 5.41459994540035
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.39884709589503 4.24814091529258 4.47527615493565
3.54043994161232 2.32318005573550 0.355136978240748
1.19473020731320 4.14505854789180 1.87366497815226
3.55600379804653 2.30289026775446 3.15046706615786
2.86640697206260 1.35150082675741 4.41652514831185
0.714961516831023 0.979334280663505 0.357794985297593
2.05642954671012 3.23546280303002 0.310542072078247
4.15345354498782 3.31713960270256 4.45806371868810
2.95286805346877 1.49991248723558 1.77208085750932
0.649140052770386 0.966712782190859 3.14255015002804
2.11429660929334 3.30568392077287 3.25804943691026
4.21731290917762 3.23357314365715 1.80986974438365
2.77087219512248 0.460987178761170 1.48834266330397
==================================================
Total energy (eV)
--------------------------------------------------
-89.8536279037894
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.613744077277395 0.174576860471115 2.44939102228260
-0.224030705738380 -0.276446182983480 -1.04656242155823
0.817992827569413 -0.189408140234129 -1.38489396588146
-0.524432143335051 5.694310755800435E-002 1.36656208682165
-0.774256477818495 -1.07750596190733 0.696153025209012
-1.05145703610634 -0.225399305434659 0.193937711574868
2.699756576488451E-003 1.03000650048283 0.188823786303408
1.78002250718238 -0.769980103065452 0.279564179679033
0.293363191912170 1.02331227510985 -0.888916764341588
0.697167341099670 -0.305702662082683 -0.725314477555930
-1.15043451958035 0.979669334301465 -1.22033185707797
0.282948703049496 0.555679821749460 -0.549830706201687
-0.753787467807653 -0.979491583003318 0.645275996416237
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
132.786387767034 115.630142186366 93.7894922653598
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
38.4103935169188 -22.3459517311833 14.5852017366239
**************************************************
Configuration num. 242
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.205424866744881E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.26691937717173 0.276491812542101 -2.244886602087003E-002
2.489003348579753E-013 4.37186048729226 -7.160718180398208E-002
4.558182616060064E-015 -3.094124878284637E-014 5.53033021685888
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.52643211394951 0.228806106031692 4.70048190918297
3.58857275552014 2.51786299761977 0.372214250597716
1.14489995236810 4.35454586430057 1.84077078007783
3.57802558950785 2.44418502424718 3.29746116956497
2.79838383765845 1.51210633732635 4.57055078425537
0.574827214066563 0.929830459206126 0.483600099842850
2.12927955128785 3.56110368220932 0.349288453180164
4.20955357072077 3.37542429177745 4.59049523134910
3.06459355110673 1.71201370641087 1.87166956914559
0.563947030516654 0.899006196384609 3.34663080728884
2.18543354326466 3.55426095521429 3.23723491217106
4.24698647078838 3.40596638746997 1.77663856179756
2.28828419546755 0.995463804295100 1.76765613404239
==================================================
Total energy (eV)
--------------------------------------------------
-89.9358079479211
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.494007674585437 -0.805976174227507 -1.42506124402874
-0.731497640865394 -0.174603049359350 1.02710716857566
-0.683274250253096 -2.61079896748823 0.554780109258332
-0.587852457363421 1.11742055354535 -0.291955788923864
-1.38562635877223 -1.04251151883521 1.31741986697837
0.445476737042069 0.373637776846474 -1.44430003755834
-6.291056855481902E-002 0.642869536493734 0.338012513582574
1.53905311682167 -6.880747826483209E-002 -0.324917085670419
-0.447573312241508 3.726672295288396E-002 -1.45225845784870
0.944183654114963 5.290206165136560E-002 0.372688175274221
-1.35484970843633 1.47484333009502 0.563570423410550
1.83233420679111 1.36656663035924 0.438376649608800
1.261574319182540E-002 -0.365295603565868 0.324911423193444
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
81.5358480671763 -102.441044352750 -121.235676551136
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
61.7042312105014 45.7531671893481 -11.9901301581245
**************************************************
Configuration num. 243
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.205424866744881E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.27994685636332 0.353034589442112 -5.719928204833699E-002
2.597476422439369E-013 4.42936753856453 -0.103457212082546
4.658116707411089E-015 -2.860471941160345E-014 5.52694051282178
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.46048549533090 0.293598169057194 4.67233462590858
3.55366517360884 2.56211722472391 0.348849638646155
1.22431934511536 4.36604067995365 1.83986356425586
3.65203218565837 2.52276355735522 3.21443843101031
2.72569676118546 1.61711887388215 4.45385345693103
0.566548586916450 0.916393153090361 0.355966456797012
2.25781483160783 3.77881620593800 0.400097964033202
6.797181435069682E-002 3.00301478033196 4.58480957117258
3.03947872122182 1.76579994919826 1.70496058192944
0.528845966599305 0.953920669981070 3.27030160423006
2.14165637212096 3.73347408108280 3.24501987714234
0.162599758028660 3.12075384008112 1.79141607882123
2.17899642760334 1.26498398992749 1.74588955533670
==================================================
Total energy (eV)
--------------------------------------------------
-89.6847733112231
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.10596639406306 -1.05606207229449 -1.74744513954865
1.16294531663415 1.32565413447498 -2.47760183653433
0.317378199035519 -0.692543238763843 -0.174793600912971
-1.53312839791722 1.38753659278661 9.316733530047668E-002
-0.710325432634813 -0.442106216949109 1.62126478071197
-0.883081982521377 0.709288577089754 0.934887606505965
-0.221435767139692 -1.686232225173108E-002 -0.815647544311331
-0.135589926421455 0.654649062376443 0.211794272701441
1.37144750186348 1.75761232553128 1.56283538185807
1.09842914681633 -1.42958701591268 0.679139582604065
0.867081627098250 -3.619807544465018E-003 -0.434283215035859
-1.26423314383976 -1.02260952636893 0.342208399199588
-2.16361667767221 -1.19823343888412 0.199356269757089
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
47.0744840878645 -147.415585033160 -123.719703860668
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-13.0446234305052 44.5279136830101 -20.9271180139907
**************************************************
Configuration num. 244
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.205424866744881E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28415014190254 0.413201110992985 -4.717973684745112E-002
2.495053034972132E-013 4.42976023514801 -0.128325417420393
3.506758996772396E-015 -2.988516223873582E-014 5.48486206969753
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.60525353287334 0.375472226950693 4.53988692216513
3.67797843369919 2.58341055889210 0.306225595972224
1.24961093534313 4.23028722548191 1.72841715578877
3.64281528083906 2.65152285541043 3.19722011696978
2.63569426591661 1.66354487114499 4.54228346592136
0.549219120508901 0.894927345193640 0.442884767511602
2.34456153783067 3.86778560062544 0.288609922954522
0.168298456501938 2.94358415399036 4.55239710595359
2.89741470050444 1.99068222766842 1.70948118152862
0.368375685252059 0.752063637237294 3.21244772897992
2.32150779834240 3.84062781375913 3.15921433653133
0.212629981240487 2.98995049334690 1.81562244087399
2.18274959233972 0.994309296518273 1.87009630215265
==================================================
Total energy (eV)
--------------------------------------------------
-89.8804260709326
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.10414566594104 -0.670015502320614 1.45785649502558
-1.52384147049520 -0.214051339107116 1.05471323001781
0.210111166192747 1.36769979373276 -0.740476462226897
-0.718336893983195 -1.51080746203829 -1.57041330363668
1.44436764325425 1.60013652429938 -0.590983493396148
0.682111685093642 -1.35998403817197 -1.18271496792206
-0.502743327484877 -0.160116800053672 -0.277265931547670
-0.396743461532312 -0.146839553071327 -0.589340426077198
-0.965043405770343 -0.397426462013554 1.25614862222790
2.02400306075352 0.108049480801724 1.30886286939582
-0.312800734475269 -0.264079619194326 0.454240136541371
0.260105420052688 0.220680869313498 -0.365707274457649
0.934596663676085 1.39045235995341 -0.221362407475787
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-50.1224680858954 -82.1435619194003 -164.077103121172
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.70519454676491 58.2154674300818 -15.9195315131359
**************************************************
Configuration num. 245
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.205424866744881E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28655629294240 0.415659025801581 -4.011438755243298E-002
2.452662579800035E-013 4.43402011939077 -0.130964125261368
3.278858700279131E-015 -3.085513376271969E-014 5.46174138448733
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.60897571999444 0.364989058892114 4.59343579934310
3.66475459032939 2.51046119929766 0.300284565866193
1.28789422862162 4.32683252330571 1.69755182782732
3.66089681304643 2.60415893570841 3.15902780189042
2.75515628832703 1.71590808568603 4.53534687755419
0.643166592532532 0.830927557906474 0.408115229645110
2.30630864923911 3.79748354316540 0.278729068321461
0.195740642164996 2.89774416544563 4.53711451536856
2.91140671543980 1.98299935649024 1.74282198555626
0.554042188588707 0.804002542353210 3.30236227461300
2.30248066320206 3.87262172093731 3.20907003746791
0.341139573931448 2.94024502084049 1.86723667798648
2.13935123825073 1.22083966092422 1.72212573599500
==================================================
Total energy (eV)
--------------------------------------------------
-89.9495132539491
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.36703536543224 -1.05735851060445 -1.09738769351978
0.331238489847085 1.98458670987600 6.661571638085262E-002
3.475887559235485E-002 -1.74035822131860 1.40291025387703
0.608853116275318 0.902768707465927 1.12223494656416
-0.903685646743414 -1.47839002917738 -0.389069648591236
-2.26164282947390 0.633510649643813 0.609107287183214
0.743329429277521 0.315991359145685 0.670426140819616
-0.623584294129310 0.233578627716619 8.273988317176045E-002
1.17331163399467 0.338163135916553 0.102653892175056
-0.921709073223210 0.563122952361778 -0.872301094023580
1.62026775903343 -1.10672458439752 -0.997382841031990
-0.794321814733340 0.822974833223470 -1.21340100396378
-0.322962464713759 -0.429664528478785 0.519609814310372
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
0.621255551556223 -82.8779712749046 -89.2725014869194
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-32.6364493866841 87.2738611516717 -3.60091192019752
**************************************************
Configuration num. 246
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.205424866744881E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.29504774119821 0.416191873532755 -8.813744954137044E-003
2.419826506218934E-013 4.44617868073473 -0.104404874961635
3.235439995291330E-015 -3.112823291767075E-014 5.40672021905605
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.68918291481695 0.332783263306306 4.54692136560917
3.69015914837034 2.62691962028415 0.448040893018883
1.28873116483861 4.31612602792874 1.69370057241106
3.66833068580165 2.56833704923031 3.24447682203283
2.80650029625065 1.60807694045013 4.45957729669461
0.631680378454501 0.855167399547543 0.453700054142965
2.32114104909996 3.72119986554994 0.320925903668433
0.210980436933449 2.97827819826066 4.53490088586542
2.99390776748082 2.00216480742713 1.82289404898644
0.648741845805161 0.859767856122320 3.16821152962191
2.37561766107126 3.79881183319138 3.17031748965621
0.271063232206986 3.02261291484303 1.67650262021044
2.42960406176527 1.09980135631500 1.81447872359212
==================================================
Total energy (eV)
--------------------------------------------------
-90.1525723085219
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.474849344815637 -0.947360793216858 -0.682922517491226
1.13966336685315 0.483513237342133 -2.41071304159124
0.837821411853859 0.284557712365840 0.539863323662317
1.08059374922649 1.04187474026171 0.833135092439213
0.334898571865420 0.426810489229912 1.02077265778534
-2.871980765258704E-002 -6.133818327821881E-002 -0.880527501064628
1.609081719403540E-002 1.11388335381802 -0.404545984792836
-1.21886362236555 -1.08985347017382 -0.979612164304540
-0.500074309094449 -0.739863853602709 -0.111316494982751
-0.347033467032303 -4.806544025629582E-004 0.912617783461686
-0.242708461016062 1.427212510121952E-002 0.365652138912264
0.310123049293739 1.02855798357123 1.80364536366067
-0.908241819683748 -1.53043565201130 -6.095402656909820E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-14.2116774285143 -87.1738081459929 -16.0832070009265
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.58035249610739 62.2148303420972 -13.2379331855145
**************************************************
Configuration num. 247
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.183176790540714E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30084050542526 0.406563015166407 8.132064612717024E-003
2.611790733208369E-013 4.45673863671774 -7.221567375467901E-002
4.164516744586193E-015 -3.174216545872859E-014 5.38273671239763
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.74952141174837 0.368340221865233 4.47248491038525
3.80411946444858 2.68171506131235 0.472917257513803
1.31845453633185 4.35021809113601 1.72102197286656
3.78511657897218 2.56513924018971 3.24877408844474
2.81422489509897 1.65780073189989 4.52348642852140
0.640082037870751 0.894058771097524 0.375167057972118
2.34447674739404 3.89584509806641 0.451209457612804
0.140071957453949 3.01118579091082 4.46144457579923
3.08235808598799 1.93865778064597 1.82075434922046
0.593020400608743 0.737786790564436 3.22447256729757
2.38399708772406 3.78562380627812 3.21028207080162
0.339301245605433 3.07870039635641 1.86236706246531
2.10415226283782 1.06875758833511 1.83013685575535
==================================================
Total energy (eV)
--------------------------------------------------
-89.8691835044888
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.135031822155087 -0.490473623743304 1.07206520742995
-1.21647126445057 -0.896767292611532 -0.294583022170358
-0.261945155098033 -0.569487593766050 1.14763267908539
-2.02090723719670 -0.553223437867670 -1.12431861236594
0.361673798588838 0.769294094687769 -0.272649561475602
7.518408658437868E-002 -0.172431034699011 0.270310090746131
1.56851692453745 -1.19914078629172 -1.52352150842013
1.07963007082329 0.180188203370573 1.87761898409994
-0.308320082310775 -0.265669729513637 -4.307860914326027E-003
6.532391645047894E-002 1.49388396888974 0.421494712497790
6.634613238019912E-002 0.419218972957748 -0.603931468166052
-1.10776249742555 -1.23285234555594 -1.20707060026925
1.85092337991938 2.50573307656789 0.241994242732764
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
36.6997546043764 -71.1986015006717 -49.7108127603191
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
26.9684641901665 68.2818856790097 -14.9982790287400
**************************************************
Configuration num. 248
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.183176790540714E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31552497048947 0.391502816138962 2.011773346697174E-002
2.880318433794361E-013 4.45131821476822 1.301409419889918E-002
4.971757491788934E-015 -3.153991779769580E-014 5.33317239631203
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.88319824803097 0.467737272193426 4.45040604047884
3.85346090210614 2.75943113290122 0.474650448795600
1.36049713881692 4.55941996894391 1.77755998297933
3.82060291510537 2.78326578702154 3.26147792635343
2.87852872904502 1.85687636207076 4.50649894383570
0.699457580180342 0.947726751770077 0.386209717343787
2.56414676967805 4.05637843843358 0.436059138103800
0.415780063295229 3.16753200633559 4.45184094095961
3.23418515652404 2.09819973606603 1.88969666936357
0.686007842332377 0.983893748205349 3.16188354215016
2.57080489979020 4.01943380429425 3.22020047439392
0.518499237188074 3.20662793522032 1.77509726261373
2.27220330785792 1.28087936453081 1.80211498536365
==================================================
Total energy (eV)
--------------------------------------------------
-90.1101621028615
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.69090298970814 0.439152637812429 5.405218442077551E-002
1.09566930238098 0.944540140103170 -0.646912182559205
0.777529187070101 8.099437606137411E-002 0.325025589710372
1.38624107956387 0.349944740519065 0.172089361998899
0.897496393531335 0.784887750783797 0.133870245090709
3.659202302405430E-002 0.665367850636375 -0.524479689411333
0.418854154622889 -0.696414210077258 0.493400548359999
-1.68952170131885 -1.50007904688362 0.806013433909259
-1.69328558649207 -0.650362559221143 -1.59495434889573
1.27927866590758 -0.381536562259394 1.19622173060758
-0.224245312579945 0.278987547808558 -0.740109091404941
-1.63310574359708 -1.49455287312125 0.138359288213458
1.02108349345531 1.08885182863913 0.184674939370166
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-51.7649611696839 -88.8679137721367 23.1195502830025
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.37376643497884 12.0065173287319 1.32348156870253
**************************************************
Configuration num. 249
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.183176790540714E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37245780760972 0.425242397881172 2.501562466733010E-002
2.938153076315899E-013 4.42092676928663 5.534793154122189E-002
4.820020255857999E-015 -3.189688261772296E-014 5.32490550213987
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.81141481725212 0.485481830431446 4.36566261248419
3.85326871967853 2.71281199554435 0.399564581299224
1.46214895654036 4.44865967455711 1.82576756653414
3.93886962417717 2.73103571761591 3.19059080107978
2.97641277166620 1.75378804251173 4.38604539473681
0.854008021652791 1.02263326569469 0.401438628178674
2.47116520204087 3.92775700507642 0.433391577032097
0.297738989464004 3.05739905689903 4.48541342903507
3.14313712930373 2.09188972893077 1.83470791311793
0.648188826502596 0.865574256136291 3.15449983741491
2.44605736453668 3.95655735442305 3.25644591230585
0.386849953852506 3.20303674092039 1.77342312781834
2.56145370120371 1.00178920425985 2.03235281616204
==================================================
Total energy (eV)
--------------------------------------------------
-90.0319252113936
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-6.434810872453046E-002 0.463407095644800 3.02587802283793
-0.342724043199368 -0.161662773662550 1.37939931625020
-0.758142419703907 -0.541288808163538 -1.34320194083268
-0.632211981475645 3.004452501342025E-002 -0.741665104386154
0.146255020604069 0.735166992224296 0.891962828433818
-1.47805270630050 0.377060744447701 0.214382362491105
0.937448208514312 -0.427294134947789 -0.533877075043963
-0.335255468517677 0.165867676773743 -1.16660181997281
0.337555318057338 0.105940370047267 -0.614157181987139
0.474380832748754 1.42438790625122 -0.159261854975162
1.78658319855765 -2.25150666153438 -0.961943343160675
-0.886932663408678 -0.956329769714046 0.702292779156288
0.796598392801675 1.06790623153100 -0.700795979206168
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-51.0431437720502 -46.9768391268807 25.6105595043983
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-43.0043920835414 -11.7444996849096 -33.5388731160668
**************************************************
Configuration num. 250
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.183176790540714E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.39599353814442 0.435535117993052 3.369768037957537E-002
2.880673314944146E-013 4.41131692330690 3.896308536372678E-002
4.868772839848000E-015 -3.128622752709898E-014 5.33112028139961
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.86747480998494 0.516899476544924 4.45388381465483
3.91134700696990 2.67867175557823 0.504692566167603
1.45539750873061 4.44873200786564 1.86984429403633
3.91774578316531 2.70734790257492 3.21114580263171
2.92317393259228 1.73113834862017 4.44582952316930
0.798657936115731 1.04032757817830 0.479100696098316
2.57391105162741 3.93286977907519 0.382336780743470
0.267131941713757 2.92231044817211 4.44731700929877
3.18206728629476 2.06380296922252 1.81933253032731
0.666960183065396 0.956796313732385 3.19431312250616
2.48776748352672 3.81644716626172 3.23100990047014
0.370869357901057 3.14320095200684 1.76425907838315
2.60285254513878 1.00260317777994 1.84417000214438
==================================================
Total energy (eV)
--------------------------------------------------
-89.9637435904783
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.906470624673661 -1.64089890107059 0.427150309866896
0.362874881732132 1.57193452997505 -2.57548185315595
-1.19143875665733 -1.73753749997119 -0.836599838035313
-1.30585061298431 -0.168684930865690 -0.502563201146381
1.61627074811519 1.36644662281553 0.260247197780887
0.344757792605483 -1.61374427271358 -0.447547261241249
-0.892508247293495 -0.144984432465843 0.888890706712404
0.504664211497621 1.89034941114153 1.26035466575663
-0.765399002357690 -0.845905518786066 0.841873985049578
2.03419040768352 -1.76693128372355 -0.413646882488183
-0.858892344523746 1.48232484611709 0.202040737107446
0.370416645776650 0.940171944811135 0.894925021463563
0.680520860602422 0.638831066215297 -4.425938661866628E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-76.9658242025546 -13.5270986147071 33.8627574451180
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
22.6867104021373 -4.06282909751523 -24.2703243483613
**************************************************
Configuration num. 251
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.183176790540714E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.39557350873361 0.436870551964194 3.869797027485428E-002
2.870086013357113E-013 4.39623037297844 -4.283528291943028E-002
4.814242956803422E-015 -3.263254365728106E-014 5.33870594264482
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.90225135339062 0.467978605391970 4.48382597686696
3.91059608737948 2.77084149007308 0.449473725093989
1.46311680605757 4.51019696178174 1.82968323613069
3.95055709365085 2.67896616089670 3.16825513697716
3.07314563561957 1.73934959239528 4.41858229035117
0.743497279839491 1.09975937363862 0.443171681309930
2.46061242477784 3.92748625390217 0.433570000622268
0.140013869023420 3.06442395139022 4.38875542110159
3.29072368801876 1.95307920562336 1.78142224463290
0.790928128279312 0.956708847324481 3.27896948970720
2.48436166997550 3.83123894689229 3.06200578453417
0.354078098653765 3.28581678977487 1.72427485539360
2.10848051219815 1.45320203141188 1.72965439729892
==================================================
Total energy (eV)
--------------------------------------------------
-89.9423956318765
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
8.226567998146440E-002 0.611788834754777 0.469443693246782
-4.888897456411040E-002 0.157453216548300 -0.557384503692833
-0.587051704782648 -1.54967656335494 -1.01995878068830
-1.39632324585775 -2.042348489562395E-002 -0.856899909198033
-1.66131213737526 -0.673201196389705 0.734382142465679
1.82175985803317 -1.36327840128020 -1.43711652639255
0.319652764662035 -0.225225568029694 -0.428623888236740
1.64630360689973 2.05592406445057 1.09671805489143
0.299980001395053 0.105101652911357 0.489478308648080
-7.698688761645346E-002 0.411240172506537 -0.809500739384646
-0.117279074384307 0.961490727137394 1.58734624179809
-1.03425736494139 -1.35879753823432 0.508060302240789
0.744933332885736 0.917760845113908 0.229663132173257
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-8.04428502023015 -98.3274719759456 15.1055574994286
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-23.4439923278990 35.4164732113850 -26.2778474391496
**************************************************
Configuration num. 252
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.035567537560025E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.46201336186792 0.391327716658611 -1.720017889156890E-002
2.864413735260265E-013 4.20934847842715 2.954198614268287E-002
5.386359814621770E-015 -3.175863473779386E-014 5.33184485664818
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.82683220890438 0.572915047297812 4.30241669040641
4.03668997910525 2.70751219868715 0.266479727609039
1.49452922155492 4.28651377109801 1.60406939198841
3.91158777364798 2.67663071452415 3.04088407691992
3.14205979608771 1.69789221436113 4.25457120977245
0.965836240014067 1.17415613546422 0.338853076103819
2.50458969964583 3.77390861735266 0.247898139446247
0.229986753611233 3.09088869428739 4.23510817503194
3.33172564127702 1.92695828738862 1.59511997789253
0.892052887743166 1.15164235627875 2.98142247854327
2.40087502498630 3.65296776420424 3.05330885355081
0.177028824880841 3.29858336167033 1.61205819428943
2.65660957341456 0.872806679942409 1.73813177977039
==================================================
Total energy (eV)
--------------------------------------------------
-90.0226418804427
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.10522320584163 -0.763759132354580 -1.33420124157232
-1.25051061819366 -0.184395974933113 -0.192655438336899
-1.32776064441918 -0.607456369746833 1.67651989524428
-0.609423089852959 -0.949108365460658 -2.44465494588034
0.224005190213154 -0.474895373924121 0.971998206269367
-1.28763199430438 0.738436857328568 -1.46098445691808
-9.419250279630997E-002 -0.903083031025466 -0.791172571343273
0.140299650261696 1.36152692539397 2.47190113414782
0.516582852230191 0.332698786969067 0.481866910957132
-0.441713881656079 -0.126393486847058 0.190256735477318
0.429123194483674 0.313655528342414 0.369319528887087
0.663684991844772 -0.285990240471952 2.155322871702905E-002
1.93068888525677 1.55495285513238 4.549942953469381E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-18.0283325568439 118.089922894091 47.4709369773489
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.59710343700008 -11.4485804676175 1.16023591261918
**************************************************
Configuration num. 253
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.035567537560025E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.43270078076468 0.320650424309338 -1.923781780022919E-002
2.846842739035867E-013 4.19416440175284 7.879394368449977E-002
5.472875788113086E-015 -3.158658265315530E-014 5.36111150853170
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.90821763530620 0.418068990020159 4.43891379480119
3.94360188353829 2.53503003081246 0.290972165087449
1.39648443230574 0.189150775423318 1.76339176703579
3.96445798825253 2.57183336181509 3.11261137797674
3.11128898629444 1.63203312606396 4.49333811048373
0.839967427452721 1.05762365506105 0.372032424676592
2.46207446385652 3.65478434223542 0.453737339594072
0.283971117800471 3.02734334032413 4.41010547899640
3.39706381689508 1.79220440268796 1.78334368402093
0.882467003513401 1.10187482832828 3.19999241908959
2.49817659662839 3.67131453522711 3.16101480157482
0.339451063330468 3.12984861589356 1.76516215928978
2.77008907978505 0.718473642207359 1.68153514745329
==================================================
Total energy (eV)
--------------------------------------------------
-90.0305140691021
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.922265942270609 -0.435510247444784 -5.348069405552369E-002
0.157429064248613 1.12892636764838 2.76462147659177
-0.544048237194048 -1.31128395995059 0.223156626008371
3.878957813679468E-002 1.05406772877684 6.795229467311020E-002
-0.359635424067496 -0.657148771963604 -1.35700519028031
0.560544213207710 -6.417437665228211E-002 -0.499151692576372
1.11764271027203 -0.814508815327585 -1.62495088511236
-0.543300738184607 1.27183891495279 0.900857419599376
-0.605017540280091 -0.458156987327027 -1.33344092925621
0.514722555013856 -0.979552909327015 -0.841220452732712
0.342247570686930 -0.280901226375633 1.32873259081508
-0.664128616710085 0.368160246603565 0.255483397317081
0.850759718486526 1.18456140424607 0.162763265458218
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
8.82425157730859 148.685484646484 77.1794864166631
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
33.2136998357992 -2.87224253685731 29.1442198499545
**************************************************
Configuration num. 254
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.035567537560025E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.35029278129175 0.400668686577370 -6.551211461678037E-003
4.302183602512132E-013 4.32938605514322 5.766790710577382E-002
2.596328248873318E-015 -3.162720436611150E-014 5.32902675973523
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.13112282975117 0.542781804663583 4.15461569697632
4.15482270829605 2.71902283365345 0.187859137274585
1.59756608943596 4.42987363729244 1.67987833920002
4.08353615720240 2.68163301844046 2.96271099161849
3.28732563049319 1.68884853013553 4.14208965266070
1.08184868575381 1.09840463543527 7.608304536340310E-002
2.79271659644000 3.77437577746478 5.36277595311803
0.511204787981862 3.14186091666524 4.20669875885568
3.40592149797054 1.95558853099815 1.49692310816683
0.961232350352068 0.975135298772939 2.94781418801649
2.69082510907187 3.69610086266858 2.97456570974085
0.542098124267717 3.18985210634717 1.59350648324773
2.83877574942069 0.965632406233338 1.33560776315730
==================================================
Total energy (eV)
--------------------------------------------------
-89.8866290675783
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.317549680192891 -2.84987799215621 1.23607348685317
-7.086120314793073E-002 0.872601549507856 -1.29211233245863
0.764631000926119 -1.26539261314141 -1.54895981065902
-2.927939811575299E-002 0.413519731518178 -0.547848473813524
0.292559440421114 0.473495631440761 0.271293343997727
-0.186865509494228 -0.601713602310728 1.70913144264574
-1.42003148725635 1.02681575182982 1.45774821547259
-9.396506207941828E-002 -0.953714329145589 -0.180688134556791
1.00968770725639 0.208472365204441 0.474981799929332
1.26839763740523 0.545222852535437 -0.746743204476976
-1.45133827845164 2.52373125022039 -0.666648729112666
-0.332782285562035 -0.531127958927847 -0.437457670004261
0.564693324212280 0.128041827533143 0.271494756451212
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
59.4162724105054 29.0725965694816 106.113952790820
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
13.2428513227599 -16.0624404418561 -28.2220442138642
**************************************************
Configuration num. 255
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.035567537560025E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.36070571251048 0.413644467966436 -1.612336919171537E-002
4.305956955483759E-013 4.33043717279419 7.532223072169128E-002
2.740272974066448E-015 -3.161111891782482E-014 5.31523891832762
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.15607009093295 0.511219595383871 4.16296273603740
4.25493454030499 2.73579050829982 0.152642429820640
1.60508101182543 4.41222163472882 1.61459367251093
4.10555720180175 2.69576064283774 2.94184637838560
3.31862527075306 1.75630878360425 4.18403981604770
1.08533722687794 1.02265077554590 0.190062575020389
2.69982294131347 3.78962873000773 5.36668161191874
0.676943744368241 3.04376036362942 4.19680267450490
3.56961155541676 1.99895435011941 1.52721401128418
0.983174265110048 0.963345990501988 2.85889818868837
2.68904163341450 3.88788156474623 2.91998923742663
0.661164450831783 3.05755610424196 1.58351034817289
2.94491715995926 0.973956644286455 1.51475355266058
==================================================
Total energy (eV)
--------------------------------------------------
-89.7562873815127
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.36043950800195 0.174595451635748 -0.507759589591269
-1.47304928902038 -0.173668614644256 0.597913595503329
1.77449495212030 -5.907401685305375E-002 -0.734688790808957
0.700284829713170 0.509500148057701 -0.346092088282479
-0.447675705835595 -0.252609763913703 -0.161284524889914
-0.190128251555575 6.097896051193107E-002 -1.39517026574162
2.06335245462612 -0.744797608056993 1.93663777724522
-1.91065113813516 -8.578168129758994E-002 -0.480511370481822
-2.41980461738475 -0.970467727433110 -0.666125510361461
0.801901662582544 0.565927810366764 1.92428518451496
2.31863149963939 -1.55356087021505 0.624262707658172
0.400929415904202 2.39004190456010 -0.380089153684448
-0.318734760727463 0.162762519098314 -0.410860480949900
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
24.4953414299675 95.2667360524651 131.733388120230
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-23.4006286881736 -31.2243392914531 4.55613055104094
**************************************************
Configuration num. 256
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.035567537560025E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.25893330824583 0.312464674468593 -1.942082222538313E-002
3.453112801833207E-013 4.34986538799850 -5.748392179213843E-002
-8.671400434649384E-016 -1.965844203144778E-014 5.43089729013420
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.23401326300529 0.315036947436041 4.30018422433410
6.362324147137732E-002 2.10640153227744 0.168899557692731
2.05507113306328 4.21705314001876 1.49775349138681
0.101509925740306 2.23600204706392 3.01089713904377
3.36187672064204 1.62185637191860 4.39000737141010
1.23599236044430 0.772400643953743 0.242842545894213
3.11826199659442 3.78379388205806 0.265534515885071
0.946622765108502 2.91627675668534 4.38142755323429
3.54975792429098 1.89259117849814 1.67214627116368
1.14883670528854 0.822193647101471 3.08858879159195
3.08169993512809 3.70788630267461 2.94666816053169
1.08339833233500 2.89400302052323 1.60902994129946
2.43896210453512 1.43495448682113 1.60106050532492
==================================================
Total energy (eV)
--------------------------------------------------
-89.9574124022897
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.630111946430775 -1.10216551443206 0.707515898240070
-0.167522294357920 0.602459798730809 2.25786781147780
-8.571089766356521E-002 0.137701602763950 1.23157278374971
0.673890755356951 -0.401327807231893 0.223344276316122
9.971618498095583E-002 0.189264708986355 -0.628983341152199
-0.475283485931081 -2.521332230901704E-002 -1.35268908146061
3.720634025815309E-002 6.935268984806442E-002 -2.02746025871578
-0.764789006952040 1.969436932134871E-002 -0.945251231859095
0.951700594042587 -0.952268704427238 -1.97449406044402
0.975984201359053 -0.821378067498911 0.336287918756560
-1.25954819497202 2.33670579205116 1.47475507839719
-1.25674433822588 0.146238153500154 0.107044692175616
0.648452577608510 -0.234995382013624 0.595949924987085
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-2.14148558264358 -14.5711872936297 -3.97748355530589
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-18.8628869099615 59.1512921767846 -3.24838550519696
**************************************************
Configuration num. 257
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.818943473234348E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.34556792607930 0.376453510048221 -3.290905932959359E-002
3.417779403284877E-013 4.38416282935875 -7.267436525665931E-002
-4.323716739949651E-016 -1.722024308829040E-014 5.41435973193924
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.26432958527692 0.371622315293186 4.32439538946089
4.32370939724858 2.63377702811789 0.149965759504310
1.86766778038734 4.39627727771376 1.60613223590514
4.31874430798854 2.62243654020721 2.97926915276522
3.38638959414199 1.68471129571712 4.26068438279535
1.18921041299015 0.910201157550434 7.448063072245675E-002
2.95584460527662 3.74757967799199 0.217754268369434
0.710924598104610 3.03830621996159 4.28924484540470
3.70701646055938 1.88274298573461 1.57141343977795
1.21001978554576 0.865919144205005 3.04581217616943
2.89726410035965 3.76747927078444 3.00304909789748
0.802596935892311 3.05662348204865 1.63206847477561
2.75516694431051 1.59082558154327 1.56619213304411
==================================================
Total energy (eV)
--------------------------------------------------
-90.1853363037194
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.581389193782450 -0.539205766634145 0.562385941179106
0.189417509160698 -0.102970785363890 -0.472831641093244
0.537363355395148 -0.929090741942728 -0.713256885313525
-1.118884640313854E-002 -2.924477727564695E-002 0.623357415695218
0.229890467258289 -0.191186012663032 0.229977875589394
-0.395576639109872 0.264204718118486 1.61113556929851
-0.634311328649580 1.13973148119650 -0.735154430139136
0.103188940940446 7.470054402613423E-002 0.205587923093633
0.870528025967950 -0.511980711410494 -0.112962111953376
-1.07604314738498 1.17405255688408 0.342228928720243
0.756587552197775 -0.221272843139052 -0.826222682308319
0.938516741668752 1.19568626044562 -0.673872103934791
-2.08589104741038 -1.32217152524260 -4.044144099881507E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
15.6756535580508 -92.0069013951023 15.4474102580926
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.30454465622600 53.0225193133032 -0.467099398231521
**************************************************
Configuration num. 258
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.818943473234348E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.36796018001958 0.204969457330955 2.512052030563774E-002
3.290527510951398E-013 4.29764106487862 5.495605944169518E-002
3.724861793581956E-016 -1.888895141034488E-014 5.34084240415241
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.11302082083817 0.274279968659217 4.46659957049582
4.32565038843333 2.46202958987191 0.405039130538867
1.96567926943407 4.11504140598781 1.85742553501788
4.26619790938621 2.36227427166751 3.19603721263120
3.29947470560551 1.49978587312428 4.49853030958788
1.18197760475984 0.895092415005061 0.409604113027918
2.94431628555008 3.69182847228481 0.415246586242056
0.756027189729915 2.99225674403542 4.42855742912277
3.47914948542057 1.79845212473179 1.77717035585715
1.15674129505526 0.828642368747739 3.19103060911973
2.93435020879875 3.60652708219913 3.23902584319353
0.766495020445989 3.03094142326970 1.72304123279308
2.45536997086544 1.24463856361422 1.54840171330795
==================================================
Total energy (eV)
--------------------------------------------------
-90.0561186116488
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.661225177279986 -0.776022038730679 -7.538310556547104E-002
-1.18375428120668 -1.25250679492427 0.555966168410476
0.385205979244123 0.366547134304942 0.145912280839043
-0.452045835710696 -0.358925051409815 -0.109167805515266
2.20567834994895 1.81164047015748 -0.751444294948494
-1.58586335518053 0.399400349218734 -0.862905624916271
0.128536500075838 -0.852858210548815 0.576455143324456
-0.718802980711402 -0.408585896890860 -8.310243507500535E-002
1.72347034734053 0.142569358016390 4.398713862350899E-002
-0.906368191993664 0.742798241099455 -0.666467416727061
-0.387590521975300 0.668980579542674 -0.680628385905369
-0.318406734109984 -0.772609300272273 1.19663270344656
0.407953806753160 0.305930520043207 0.703794020206452
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-50.4978643961184 45.1095725593225 94.8997066059164
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
69.8275125121727 -24.5060053432574 -9.59184200235394
**************************************************
Configuration num. 259
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.818943473234348E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.39375417562256 0.200874083815321 3.091116150179318E-002
3.346935522986857E-013 4.34395776514147 2.438907802547424E-002
2.273978611243946E-016 -1.717106574307220E-014 5.36292842263944
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.17672960310325 0.170152886593635 4.49943100409209
4.29301796133497 2.36198769380486 0.506283929600813
1.81360698601050 4.29826239014631 1.84339161678386
4.28518964230388 2.42937539184832 3.31572819638475
3.47326184626200 1.46744524530424 4.52677092331372
1.14186886977821 0.929634810011225 0.403120600527027
2.91575013131019 3.55939412083745 0.424227044165077
0.626735997264142 3.02347574373107 4.58918239971473
3.59455245838003 1.67220338079289 1.93801201984625
1.21210583170731 0.924197191445883 3.22973171045133
2.97573821211924 3.65512187150777 3.28127478601701
0.750964201824987 3.07856301637913 1.85716799302575
2.64923207534954 1.39769657705309 1.68761670133638
==================================================
Total energy (eV)
--------------------------------------------------
-89.9697788642311
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.293251735559231 0.474174483749533 0.392689845548346
-0.214619390972945 0.887254515621628 -0.321092824438487
1.22639377812184 -0.183539878634362 3.966303051662037E-002
6.874643450440215E-002 0.292698316990354 -6.923184749108703E-002
-1.19012095161495 -0.395368777337570 0.731415210154880
0.845387723043806 -1.21505779945902 3.776751317409804E-002
-1.21851604737116 0.898611300904559 1.13683768901507
1.52552127971355 0.829583398796057 -0.984462991290363
2.80391827625796 0.985617825403656 -0.798449691090629
0.106190976138176 -0.444019370511634 0.351529573178439
-1.20996169014252 6.575133043206394E-002 -1.03439324152912
-1.30370450428841 -1.41105305873843 0.266089853123395
-1.74894065823765 -0.773828977140778 0.251818837859932
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-28.5521301564522 -76.0100108940636 65.4848663559043
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
90.5976498677359 17.5677157521061 -10.9224023080945
**************************************************
Configuration num. 260
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.818943473234348E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.26755582812672 0.403053020056528 4.607837643213040E-002
4.189287581547121E-013 4.33947208065497 -0.152235078636167
3.566207691361497E-015 -1.984450917606737E-014 5.44446659438690
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.18352390972269 4.52469286979344 4.49481236096967
4.22749443903776 2.47082817976446 0.405050489056345
1.79178821434882 4.16373194511637 1.69639246621199
4.17197921486356 2.37109483938991 3.29497905977753
3.31791687140114 1.45752427995265 4.57451979489140
1.20020101668346 0.728491483385546 0.425208685001617
2.77278042912585 3.45753696687228 0.341555935135312
0.627569020284698 2.91820393003760 4.46274923853356
3.59560485223363 1.83993628536460 1.83619066314947
1.19815722733682 0.754048213021671 3.26898473378803
2.81404233177274 3.55136747166343 3.30016920192362
0.768676951698827 2.91557422978403 1.71541541087328
2.75921311834141 0.979304058522480 1.76826219637649
==================================================
Total energy (eV)
--------------------------------------------------
-89.9190211694681
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.405632045019745 -1.26680623695054 -1.41416645313420
8.291244478239938E-002 0.643705886806045 -3.287573061104711E-002
0.793899936185086 -1.20281793159067 1.36696888178469
0.121325874526404 1.55844508029495 0.144521429346954
0.861715555631067 0.117264373511989 0.415310844759402
-1.50310631611519 1.48005819266440 0.135099252293688
0.266174595809388 1.61727883719646 0.205829764333658
0.106550498333446 -1.41836151111539 0.796418630191835
-1.58975688063661 -2.56719268494231 -0.201409478218027
-0.786134356005158 0.669675591687106 2.420846955690989E-002
0.471274841807137 -0.493883298361621 -2.16765646028234
-0.243275670808337 0.264782820084652 0.337261176594285
1.04437282787890 0.595816078132163 0.396129849649402
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
126.377269836310 33.7017293795448 7.50935048289087
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.05793405778586 93.8967977605413 -50.3012289931529
**************************************************
Configuration num. 261
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.818943473234348E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.34288278051584 0.318882405042796 3.170899911229202E-002
4.580218735100885E-013 4.26823945530122 3.564974219786636E-002
5.015598249604755E-015 -1.777759389522750E-014 5.36569666039409
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.91917129398998 0.257473895368869 4.74939681897234
4.11731626925055 2.44276037652069 0.696537551764294
1.69129294471514 4.09479966507732 2.02797087116123
4.08046319033907 2.42844076215586 3.47144980226048
3.28054460790959 1.41820144645822 4.72105112409492
1.25522857586106 1.05376770310300 0.741487512135742
2.62512764845841 3.41183426945803 0.574113225977617
0.344751837011984 3.03392586631019 4.72200356315575
3.59042874291146 1.63257114667078 2.01169347100153
1.13548839587980 1.06414631375152 3.41567991695478
2.58389178500628 3.51553008302884 3.44839076723005
0.422310792862477 3.08193159099190 1.98520143294091
3.03372413691666 0.758153422759568 1.98877637571037
==================================================
Total energy (eV)
--------------------------------------------------
-89.8580178614125
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.82258689334003 -0.328279184522275 -1.60864411033297
-0.414259117192283 0.286229355663785 -2.22786747185953
1.25876070808524 1.16525977711602 0.704623113923849
-0.952231587054306 -0.127705722663219 9.431517119423903E-002
1.02300402252025 0.146259896708438 6.763465136925445E-002
-1.62799380234301 -0.729880582123840 -1.32725962060047
-1.35018567902995 0.959693096279276 1.10980842635362
1.51585172594008 0.746490785275376 -5.692485391896016E-003
-0.300631521822944 0.912756637896548 1.75297788679403
4.977542750626763E-002 -1.40000503713414 0.255231298376343
0.160645822727239 -0.719924593350490 0.264537515172945
-7.013200640412913E-002 0.617768100219456 0.867142377994224
-1.10600268266449 -1.53590814786394 4.411170810596293E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
76.4408854404567 38.4923960452275 96.3170346950116
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
36.6540837456300 -22.8851950304947 -46.4824902386626
**************************************************
Configuration num. 262
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.591084526418817E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.36677579123094 0.322326463152191 6.234245408170011E-002
4.586783319197431E-013 4.25291477084343 3.496769917072907E-002
4.665792179423799E-015 -1.738456011793110E-014 5.36935692449973
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.00131565491358 0.288934809490651 4.67730000444111
4.13104012713962 2.46798217863106 0.660691891146800
1.72516945477845 4.18929032519975 2.04765910285073
4.03270627167874 2.38838509518655 3.50100778372391
3.24749895101412 1.55527438429507 4.70982395811277
1.11952398029916 0.975933745145428 0.679581743781330
2.60446214061484 3.46379865015681 0.632442909911044
0.453573928587986 3.00703825011259 4.62377789158095
3.67230693094745 1.57455706340425 2.08451887854399
1.18091207212332 1.01385279762452 3.40186236751048
2.63508975613970 3.46699767266607 3.49491587603019
0.458185044788884 3.11563398784101 1.97623553772302
3.09584426783493 0.524922749807351 2.04566879550251
==================================================
Total energy (eV)
--------------------------------------------------
-89.9832096579416
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.274683174338730 -1.06171538323346 1.22607649742896
0.334041364927259 0.797798394601111 1.01665091767224
-1.98230969590441 -0.738029221390840 -2.343045138324998E-002
1.91081428115585 1.92624347974204 -1.81020940417605
0.420575299303475 -2.49772512825944 1.50698280285697
0.714613132436868 -0.241697636553315 -1.64575366248876
0.571473692409474 0.358760465164034 -0.271448553293144
-0.585413488041004 -9.494440024603545E-002 1.37078565114160
-1.37999344963663 1.21486671284425 -0.565883763531319
-0.478632932436086 -0.609850401897368 -0.465352471586985
-0.244679505685668 0.645135176779560 -0.598985416726524
-0.213166757601265 -0.348993444120323 0.324821382484495
0.659012947721136 0.628440807446573 -6.709426752632755E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
44.2980897089615 27.5319504548847 59.3241115285058
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.23115577360139 -5.82257338414391 -39.5120318645632
**************************************************
Configuration num. 263
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.591084526418817E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37288332273454 0.366913171447898 7.023375994556212E-002
4.169780394270605E-013 4.35041536636973 6.903592296053643E-002
6.077761261993862E-015 -4.079133591598690E-014 5.29843057863116
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.14277065476410 0.864082364381492 4.62944070853736
4.28971534171349 3.08722786499090 0.656712886206197
1.81934192018114 0.317745280756602 2.02440820867961
4.17795752323848 2.98966671391369 3.39423920475333
3.32301576372835 2.05836688550031 4.66969748344798
1.12041553024300 1.34292868026799 0.658161710861003
2.88593506277569 4.19076142122592 0.675618442714384
0.527710649497794 3.45713750110499 4.52663720581617
3.49740067695943 2.22544509520524 2.01463557000509
1.13029575565536 1.33256633766872 3.28616315116941
2.66098426983631 4.00700643244457 3.55801371214599
0.613846903925063 3.51459491050171 1.99287116134999
3.40433743059183 1.18351701499138 2.13694828078494
==================================================
Total energy (eV)
--------------------------------------------------
-89.8022956692080
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.468648516288760 -1.19421820378164 0.630809845690096
-1.65062213933595 -1.49445501653674 0.266948352374795
1.02449444667672 0.777265445485356 -0.232134473340225
-0.978163710535217 -0.815973896600239 -0.103764497582909
0.655042723148957 -0.496235109702310 -0.119135409689539
0.329371279480158 0.406747698801323 -0.968002307990264
-1.01126070533474 -0.277932081710405 -0.373445091118532
0.970660290181546 0.355480878752839 1.85637110342097
0.394683766498358 2.17156155708179 -0.151841788814676
-0.412616422380104 0.923029483861972 0.982790474823587
0.841189071267997 0.547213802299978 -1.18702353826709
0.265056724146832 0.230225226470600 -0.278780816693585
-0.964234194655376 -1.12096410022088 -0.314585051504916
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-14.8465833965085 33.2007919822114 128.651558852769
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
20.5431585000342 -9.07425503002345 -32.8747174686918
**************************************************
Configuration num. 264
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.591084526418817E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.33096982622367 0.432675233484572 0.117424891033664
4.109752043230151E-013 4.30398344111068 8.014366513767691E-002
5.902711164261429E-015 -4.053037622799788E-014 5.30249057938510
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.03908950339331 0.851754295178108 4.60815427014633
4.09070712097889 3.03139693482390 0.668032488578863
1.85164954773008 0.253155539361642 1.95179517394111
4.19186200332267 3.11910010559757 3.48919845806934
3.29841812974177 2.02150556684368 4.62119136244353
1.10616879241396 1.41689164229722 0.638174498957268
2.69438351653655 4.06276014369383 0.517293703380847
0.555115311234757 3.52268903847885 4.68012376515103
3.51048667805631 2.34358896229377 2.11204408480693
1.18557868553315 1.41684839769773 3.33443594859725
2.80033220495866 4.14169654118201 3.43680544381681
0.629540451890881 3.54544675669275 2.00852162066392
2.77478304147213 1.63733053334086 1.90615752321977
==================================================
Total energy (eV)
--------------------------------------------------
-89.7825145331522
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.794841817079152 -0.353566379593352 0.353717989872951
1.34543350887796 -0.541550652503745 0.308889562404905
0.410550911059791 2.84185142339102 -0.257771669232113
0.461281080661743 -1.27990140850411 -0.703727518053020
1.07871503869738 1.00149666110986 1.28080318203464
-0.151123453276699 1.887786079149742E-002 -1.03960355225831
0.210090268440207 -0.285902365977971 2.20033681431548
-0.322410893821130 -0.854468765384981 -0.765747904641449
0.767982172384244 1.16594626866890 -1.02481424365086
-1.46355351368798 0.854191875189705 -0.726700850336972
-0.569654278308629 0.246777025899643 9.152638811479923E-002
-1.46079071044865 -1.24588019881462 3.702418056751262E-002
-1.12765328475053 -1.57477292464528 0.248038522389001
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
109.164393426808 57.4624021823368 186.492625901417
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-35.2140032137879 -25.2853494985426 -37.6977982017267
**************************************************
Configuration num. 265
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.591084526418817E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30692443498371 0.444241309712717 0.133285130414723
4.040445281413115E-013 4.27987407949877 7.423671542394256E-002
5.783706359240203E-015 -3.743460241642094E-014 5.30140087730942
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.03438768651347 0.913705480116498 4.58399482184175
4.15797875093924 3.04857615260799 0.745472811284359
1.75550561322072 0.368084859116217 1.92445893293382
4.10635471202085 3.11699760689968 3.48982729777109
3.35237207131575 2.14380501773382 4.72626463991849
1.11788511687841 1.35733196855265 0.600621935238241
2.77123009478767 4.12361602893778 0.699356813441652
0.601791366207455 3.46532412554898 4.64581778390715
3.45449299227406 2.36072573176172 2.11100398289674
1.11257758886007 1.46306146768004 3.28646014648416
2.74471454494980 4.30558961917674 3.45758849243732
0.523286409076044 3.54444844654361 1.99511754541839
2.92422242257621 1.24013011025659 2.14680166194041
==================================================
Total energy (eV)
--------------------------------------------------
-89.8186088805810
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.49903933364311 -0.515575437844370 1.30199684988020
-0.551233865981798 0.348357485417248 -0.302812578011457
-1.01923564604936 0.444239188080550 6.673654155850695E-004
0.305624327865798 -0.242347683794036 -0.178788785204777
-1.55381512371287 -1.01324421930140 -0.157738020560341
-0.768043646382685 1.15378969695628 0.548044218175205
-0.802471392913842 0.624758325333751 -1.25311019193152
-5.863259197771924E-002 0.109646592405678 -0.128097504708107
-0.582448557898962 -0.388480449150243 0.334147388774221
-0.440763713695715 0.280309517756681 3.178946514126317E-002
1.33453541298193 -3.08321410662097 0.505723001031223
1.73073643837187 0.873493208266294 4.110622137991820E-002
0.912901872826694 1.39478726881872 -0.746376398613093
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
137.429718306533 131.069497676543 175.304049624488
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-75.2147855748124 -17.6183105981537 -72.6496351738181
**************************************************
Configuration num. 266
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.591084526418817E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31191244764187 0.437958938362526 0.182959036198386
3.424851072172262E-013 4.24313563152393 8.623523891686796E-002
1.478307092087942E-014 -4.620163281770026E-014 5.34383237109294
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.11494668127323 0.900398001622501 4.83234611213295
4.10663110571711 3.00027455337675 0.835676686114488
1.75431676861132 0.359796386873150 2.18744211204713
4.16987716724521 3.10211322668952 3.61288933029357
3.35049617148438 2.06274384687208 4.94952983303383
1.09828100104943 1.44253585273674 0.727736480111503
2.66193706498345 4.13424668215848 0.801998156770607
0.482200964360129 3.50441335937673 4.75546139720316
3.51069836655960 2.29133986161271 2.27638061884756
1.18023396766164 1.46959920175386 3.45840810403370
2.70299093791100 4.08692594158959 3.67165970064812
0.501898382295364 3.54195757343825 2.14348717977397
2.68978452526903 1.47543488640352 1.94428961457207
==================================================
Total energy (eV)
--------------------------------------------------
-89.9729558348631
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.582881376256723 -0.139548433393612 -0.720650205220331
2.449103611903415E-002 1.03638813338086 0.616552404440508
-0.895378258557312 0.305384268302760 -0.606023299536256
-0.663095291965754 -1.12277191813921 1.39360756925465
-0.611005455526142 -0.223467501149977 -1.22059644628202
-0.206999413850180 0.358571294159044 -0.171424772684588
1.13423965882663 -2.25365611690366 1.12820058255127
0.300110204802810 -0.314901446864379 0.444481875073522
-0.352423895282482 5.146322468843191E-002 -0.730036813559135
-0.232649388344638 0.162459384686284 0.851117994626421
-0.125909882045188 0.189850948383961 -0.718620621330916
1.40634361456395 1.22609755074888 -0.899947100996640
0.762453907228602 0.700767282403722 0.642918865753784
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
180.370211312229 162.995557467283 103.550638188232
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-21.5044163912964 -14.1138327580259 -84.1141776777704
**************************************************
Configuration num. 267
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.341721950063634E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.34116238368818 0.330428710285515 2.277894146025358E-002
2.489418925234633E-013 4.33539693507064 7.734190640937882E-002
2.932979531191243E-014 -5.791623294997137E-014 5.42746762378047
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.18265063135263 0.763689145984154 4.97335550104332
4.21603530107240 3.07704213057905 0.855303507450712
1.67776522395195 0.566316926958662 2.29774693614812
4.15601785904710 3.00953669649983 3.67407984856946
3.36722211758252 2.09408665279692 4.99829327914911
1.22243583571245 1.48927947098256 0.889410321156168
2.94986937414822 4.24621375610470 0.869802844643493
0.645798113425332 3.51103696892699 4.95647149889566
3.62765413773693 2.26299311459513 2.24465966277385
1.11146840925134 1.44063203696462 3.67961528545778
2.78416208386448 4.24814859378554 3.72370633458003
0.755691874306118 3.57176621000730 2.26699507989197
2.95019430920350 1.27199768382570 2.01379375648614
==================================================
Total energy (eV)
--------------------------------------------------
-90.2168234283677
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.645468444409828 1.01357632856638 0.469481461515001
0.629179420091409 -0.199907118410185 0.147676985767438
-0.107554812220313 -0.699861403659483 0.441777275377823
0.634317532767995 0.861911594766653 0.772107626135089
-0.314450113574041 7.299304766651643E-002 -0.534384136505243
-0.559451738097746 -0.479823388857054 -1.20849139823857
-0.859635518997546 -0.551444885544682 -0.199562319520135
0.118223286400098 0.235738391158964 -0.166568810027817
-0.513296405690953 0.714820810125569 0.100253047519968
0.669405110454215 -0.138595185076896 0.106263840439036
1.20068331606707 -1.16393626691366 -0.565980218984137
-1.23610109998571 -0.296472996347025 8.404608216905818E-002
1.03132369755848 0.616698681169182 0.557654043582022
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
4.87256864831752 -28.0329144069013 -20.7583480953467
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-14.4520602287486 -20.3586505024278 -41.4889260108859
**************************************************
Configuration num. 268
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.341721950063634E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.26430396413831 0.342692465596388 0.108335667666735
1.381578978707166E-013 4.35908334516659 4.246574563447918E-003
1.456188950398808E-014 -4.299221829418782E-014 5.42563200429213
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.93637733805689 0.797408850837330 5.24115140817422
3.98359530624931 3.04578673984364 1.25423101900681
1.61721640692391 0.228932620057172 2.48869336347783
3.97229777991794 2.98781246988186 4.05940707831249
3.05992591027045 1.97944888380706 5.34241638011946
0.985443335176665 1.39276993925573 1.11327866490454
2.60168331109642 4.15579247997970 1.10010458666763
0.556782064547653 3.38424604595663 5.29288636095413
3.26535097153511 2.37327510165248 2.65902816744417
0.996725327418668 1.41624723050916 3.92474113223393
2.70909246651687 4.18312854418082 4.05952881236507
0.541095412687730 3.41787002933373 2.43442237052485
2.70252393329406 1.45056418335546 2.64606806028298
==================================================
Total energy (eV)
--------------------------------------------------
-89.7663391071678
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.799113212416326 -0.684509505814851 0.333447673623265
-0.546985559529042 -2.11038986922523 -1.98778944192418
1.50846916799590 3.35621741136997 -0.195261252137509
0.417072783308843 -0.737870057376447 1.82390629971924
2.59196250368213 2.63433442800014 -0.379355805248222
-1.03331517130443 -1.10839314188426 1.04525316990370
0.910591311344791 -0.786499680345198 0.688235212472621
-0.935481826249906 0.894240260606365 -1.67272486147767
-0.807531799179879 -0.724955476093147 -0.653562269716882
-0.570696960895054 -1.25704226898973 -0.300365578303105
-0.635630722220368 -0.214367203405162 -0.735302927332640
0.268024343913526 1.29965003876254 2.22481310803116
-0.351085210160295 -0.583112223873817 -0.185987831365923
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
88.4061231832576 61.0998419825562 47.0522761122975
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
66.0847731447794 34.1291504798080 -54.8725216908101
**************************************************
Configuration num. 269
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.341721950063634E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.23983006619594 0.371613926856845 -0.130161620878045
1.330561392329206E-013 4.36528243812830 -6.895126639520395E-002
1.424549195978705E-014 -4.026150652130096E-014 5.50057590342013
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.88926738707252 0.798541445711131 5.11016820083686
3.98211159978703 3.09306676258251 0.853999275508991
1.73628846555738 0.312136037385331 2.34549208277072
3.92225049276649 3.01336329347823 3.76924334446989
3.16287592570273 2.01498329157312 5.05461578504931
1.03961122140657 1.42873641622614 1.00128192626678
2.59327779711119 4.22802822069119 0.712064427108735
0.391291282664516 3.57133526685751 5.05302268642016
3.18531224274515 2.49077622313584 2.22328164211949
0.986975505978940 1.49644787633319 3.83449365572227
2.55375436448183 4.11639675697247 3.74648998087393
0.465113618469050 3.66480807698597 2.29169356470898
2.80213509090061 1.45261664459474 2.37553589950608
==================================================
Total energy (eV)
--------------------------------------------------
-90.0137187928781
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.202411816845520 0.585484148914963 -0.748828215971777
0.661943362936236 -0.102858055338303 -1.46897488763494
-0.936802093840956 0.642908454300050 -0.417377862894971
-0.345913830965011 -0.428223421795809 -1.40254772416254
-0.106445769676227 0.852703862330366 -7.237791628273930E-002
-1.02772214805279 1.00468340693960 -0.202260961049241
0.683837992100719 -1.52766512786110 2.04786993242685
1.00747507780938 -9.704839246948760E-003 1.91470624828250
0.600612514541543 -0.274155483573044 1.32761231560041
5.897815561107668E-002 -0.773204975282565 -1.07454009682649
-0.657470433230642 0.733551013447069 0.148287999315286
4.145181129532553E-002 -0.523688848874908 0.193901633425882
0.229152530305064 -0.197557989622031 -0.239978115279296
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
70.9351309670135 -24.5730736882416 -57.3734083450737
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.6374908469828 38.8425145241911 33.7033421270375
**************************************************
Configuration num. 270
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.341721950063634E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.24073044886217 0.361583755894407 -0.137696401333840
1.325629604880078E-013 4.35903424236096 -9.045046306266991E-002
1.364683957136469E-014 -4.057916710486808E-014 5.50396272099907
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.89591249936940 0.773181384231096 5.11442827043732
3.99444258733547 3.01474941491195 0.823377324733646
1.73033381536946 0.306361356611399 2.36113480089600
3.94119541199560 3.00393922109742 3.69857360681283
3.07136774410958 2.12750260570258 5.13822695616192
0.967014699827501 1.42398616604864 1.04826147366083
2.61433538204356 4.17174808478670 0.859701311335729
0.446399466956671 3.56962612698152 5.13348947604142
3.12662030159148 2.44455492238315 2.28474862140472
0.975714793668684 1.51329636820583 3.79948908222112
2.53802965540231 4.13445367445273 3.77873009758827
0.480502783704426 3.69263380194816 2.38171292366810
3.10595197642037 1.23921910188835 2.52705705581858
==================================================
Total energy (eV)
--------------------------------------------------
-89.9101472380603
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.497645468600274 0.337826146967810 1.21720422573020
-0.388058023422789 0.984480342303261 0.936156357024528
0.765462016405530 2.46834581637630 6.584725894569593E-002
8.518615075993353E-002 1.56473952361057 0.555146546563699
0.293080535523364 -1.08303683453632 -1.29111930187809
0.804484191412271 -0.391587391257334 -0.577564568822859
-0.443013756015346 0.809987116354958 -1.22670906310595
-0.306953982940507 -0.713367639204120 6.152289277607868E-002
1.37770218399596 -0.381513122609156 0.271314850635839
0.465391392031578 -1.26539310807336 0.219912495756229
0.333970503175219 0.174036149039528 0.583197601811762
-1.62935338099701 -2.40324933711020 -0.196967926422960
-0.860287633170889 -0.104920045909994 -0.611731565899981
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-7.05805191173794 -57.4283377223595 -105.988866359638
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-44.8346818919393 62.8414019121041 37.3568419480596
**************************************************
Configuration num. 271
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.341721950063634E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.20841901645905 0.303277372478101 -2.376943082083247E-002
-1.790873256965060E-013 4.41455062477236 6.650972248206882E-002
-1.850755877234638E-014 -1.358097389828827E-014 5.49615378204277
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.79288550141407 0.639950399980425 5.34542277467873
3.95834740542119 2.92868501150514 1.26144076508872
1.54011904677596 0.306708802798167 2.59206406172264
3.77616303939862 2.87651396050918 4.10718245774322
2.97205547136547 1.94772618482164 5.48436299069833
0.886991994894799 1.36141790603944 1.31306854143856
2.42370180720204 4.03346945344744 1.21516258477439
0.400985575938029 3.33295562357296 5.38226297719259
3.09548597459720 2.37069955959108 2.57224274055841
0.876440597976160 1.24594391798733 4.03233922606226
2.44652361998470 4.02201068553641 4.15368534214572
0.390958022855976 3.52241457083997 2.71508163767656
2.99119529601763 1.24037341923385 2.50942852590188
==================================================
Total energy (eV)
--------------------------------------------------
-89.8863250324252
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.15258639926964 -0.653903744348844 1.18121209044791
-1.59386109853561 1.15065779340938 -0.997518934955732
1.22016393663712 -0.281932118283379 0.530590720634502
-9.363020478326753E-002 0.209445636308885 -0.229704966391763
0.219864953855347 -0.699307937210701 -1.69320208860570
0.455075703317711 -1.40744436362802 -0.752446616563039
6.317040008800007E-002 1.27475496078334 -0.986660355429567
8.303067022098257E-002 1.11946396115346 0.988517234224936
-0.635082851914804 -2.19570487717830 2.19878705890045
-1.02567087479733 0.909276764737603 -0.155864452735126
0.370046539366417 0.713503246880521 4.542695448957977E-002
0.817642089459344 0.599119109796874 -0.507024971217039
-1.02913899196010 -0.700415615796864 0.368811671675700
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
46.7413592603525 -34.5039746291022 -91.0317178719625
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.6578726161025 -28.3250688729157 4.64978949769914
**************************************************
Configuration num. 272
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.053614965919700E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.20633921828593 0.303389143603315 -2.917575541873480E-002
-1.792847615241464E-013 4.42576784773198 6.684479809473239E-002
-1.856622791374468E-014 -1.398710797945313E-014 5.50164820997325
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.83063763932542 0.637652601454861 5.35630078446185
4.01796568748637 2.93811441721667 1.29135297954596
1.54769921747016 0.223650710394357 2.63406543559125
3.70051108437228 2.82508287057130 4.11780395518855
2.96097989538144 1.82720799958439 5.35121700088027
0.926504702428232 1.28837226223233 1.23346705889142
2.36831687434713 4.07273707427442 1.14180214226729
0.369662379817639 3.36157023984240 5.42793460591815
3.07959314217105 2.25956664209552 2.67848584171860
0.816838194237443 1.28093189847050 4.10868080143434
2.42082134848577 4.01649444994919 4.11579332264517
0.439595232677738 3.45012372473157 2.81814499153263
2.60491915926475 1.31046020316303 2.76739902032560
==================================================
Total energy (eV)
--------------------------------------------------
-89.4887368022551
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.37932453921313 -0.298761060884500 -0.690038886909850
-1.79688458025743 -0.658080416210607 -2.568101008829254E-002
-0.907849919567055 -0.291104941799499 -0.393308693060057
1.82843329008153 0.440144337639918 1.97178352242768
1.13452297876730 1.68808678002311 0.181121665610744
-1.68629145411591 0.668363327577326 1.10055151978676
2.39026943401818 -1.82106860246993 2.25648281080565
-0.866755232467427 7.376318167225400E-002 0.180517183245100
1.12745611395507 1.31801941617278 -1.94776473315309
0.245414189435195 -0.708119256326814 -0.840504155218414
0.593849467926934 0.418061792251640 0.817117290026186
-0.912268937548726 -0.217141001514930 -2.19722150947124
0.235926883170562 -0.646314905033420 -0.420190134427495
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
110.759380095669 3.94611974365790 -85.7815379059528
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
69.9222858250341 -7.38595615578455 29.3403368710451
**************************************************
Configuration num. 273
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.053614965919700E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.23005170163210 0.331184707974513 -3.399302561616432E-002
-1.742798945122060E-013 4.41934541150681 4.034527851540375E-002
-1.863863182652559E-014 -1.319258911090431E-014 5.49323850543433
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.65890505552824 0.459931788748894 5.35239379082807
3.83867415449226 2.90798939752684 1.27544595653792
1.54099941246466 0.263277419700327 2.67133972716677
3.89977344642302 2.85424159006532 4.15054987396197
3.14111238731008 2.01281588617967 5.44735702672144
0.857128081269964 1.24314156669185 1.29873534114848
2.41363580266870 4.01126065454263 1.29096721271337
0.461220415858991 3.45470446291076 5.37157278985238
3.13002587991256 2.26976690032859 2.70839422404962
0.886635561141621 1.24316899680510 4.08243750681448
2.55515521075186 4.03880654287622 4.21293385982482
0.351214619049761 3.53937159359287 2.76006726627892
2.78624679148266 1.28087182344437 2.72974740671209
==================================================
Total energy (eV)
--------------------------------------------------
-89.9134131911155
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.757133732491433 -1.15411205140162 2.59078165702851
0.272788531475721 0.506738940432145 -0.571733349745687
0.151238028445283 -0.534783780232971 -0.645445445364626
-0.729133547972805 1.26653910558268 -0.625150241095575
-1.42982554329577 -1.19115661179800 -5.814383844909649E-004
0.188855125663312 0.601891021422050 -0.273205478564034
1.05005548594256 0.403922344219212 -1.17595904552749
-0.162449088383475 4.149735825024526E-003 2.10394879914148
0.842845883970493 0.828452877084227 0.301799354085980
-0.173356499053832 0.730327207745902 -0.318105385897974
-0.775750245802638 0.857519497953926 -0.671366697624826
0.354663235369244 -0.927397099893770 -0.617049455039464
-0.342637249350778 -1.45838107441709 -9.140850710743208E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
48.4630170719128 -74.0107255114599 -65.9475076647136
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.39169595489400 -5.99856630023898 23.5756760130685
**************************************************
Configuration num. 274
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.053614965919700E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.23733184742579 0.320405934559678 -1.333046037208623E-002
-1.761298221735804E-013 4.36842988751580 4.225844715296434E-002
-1.851285341289878E-014 -1.483044651608948E-014 5.47393746076067
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.63575487586329 0.376257231526451 5.40248109490446
3.81529387432717 2.74588170727055 1.26233364483389
1.60496940753761 0.205340430264300 2.67989476959476
3.89767163686205 2.82794602186084 4.18395462393322
2.98654180815020 1.93599387815542 5.44494614687222
0.920459730793154 1.21218144437128 1.29128091146835
2.55251556767955 3.98256540259222 1.27589253623798
0.414668548206747 3.37396549713922 5.378339543825746E-002
3.10459719418244 2.18987589505615 2.75846007556902
0.831473350403442 1.16182856378935 4.09459793345943
2.51823615489886 3.92292232687968 4.16678602212211
0.544730887072891 3.30301364942571 2.77269250029273
2.87089283191286 1.21524987975797 2.84398516546524
==================================================
Total energy (eV)
--------------------------------------------------
-90.1205954602360
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.14409244989940 -5.763525281105668E-002 0.711775658228974
0.436239728874614 0.525443896226003 1.10562353771566
-0.679949380054091 -0.754775310169449 -0.434285695364282
-0.214014652311244 -4.130071578211138E-002 -1.02733539636408
0.751847317403759 -0.664120480329691 -5.512816709831997E-002
-1.08133947553554 -0.166765383567037 0.172594101799880
-0.201767318901757 0.288630327858018 -0.139508381730342
0.154327151618529 -0.438518835387382 -0.832258432265871
1.45980881233092 2.10886378757596 -0.790719935654077
7.221023430737013E-002 3.805356307043906E-002 0.569183890081160
-4.477836805078451E-002 1.23691197466560 1.04235832518656
-1.31074731812831 7.927350009262996E-002 -0.211745885941248
-0.474272906229588 -2.17931857223526 -0.103539093182606
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
4.42333849686047 5.39162407268962 -27.7711993141179
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-17.9247420829490 -3.86249544936440 3.90727395219362
**************************************************
Configuration num. 275
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.053614965919700E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.27894570645409 0.238485724370758 9.741649055896515E-002
-2.012774761286094E-013 4.27177618583804 7.297620742513422E-003
-1.464754992723155E-014 -1.689862051412435E-014 5.39655553272533
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.65022214272404 0.318694062017229 0.101131320044860
3.92409572245827 2.56871827195232 1.33417033252615
1.53520190068259 4.27164601523357 2.77683618167107
3.83201399739324 2.59997631309466 4.13394671646486
3.06605056707906 1.58777562733527 5.43920908939251
0.819073740964269 1.04985321136570 1.42069261574822
2.38378427637045 3.63353136843691 1.23818398211309
0.377148681926618 3.15512774035555 5.31516508787357
3.03080427795118 2.03925177933723 2.77455828930784
0.846770297994620 1.00915229259288 4.10790388360702
2.47900612080256 3.66575381145562 4.15391341554893
0.341665702369936 3.21390580011851 2.61706959945547
2.83858308656295 0.985230016470569 2.69493603188891
==================================================
Total energy (eV)
--------------------------------------------------
-89.8585549099339
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.39624050214992 0.340488496722944 -2.44384200226272
-2.30085324108877 -0.465975543326507 5.129680074460427E-002
1.69038976972240 1.47415965169519 0.113847518937557
-0.169762861213689 -1.13951626171780 0.996977183941058
-0.224400672858106 0.360185750898702 0.468412516635936
-8.844932546923329E-002 0.378595193175160 -0.926528475143410
1.35372329816110 -0.154514567190507 1.03935720254841
-0.337209117124662 0.118333430716106 0.976802318581063
0.934845867478358 -0.654804714275445 -1.49006158679546
-0.321723087027164 0.675477772102602 -0.774012761573982
-0.767136664072462 1.33982001547626 1.21290548190259
-0.614210059244751 -0.852511808771032 0.797366489460855
-0.542177960992761 -1.39678927228917 -1.641844715269450E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
53.6259128783135 144.189780734728 78.0333153401088
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
36.0627156558805 14.8619717884672 -35.9762611010514
**************************************************
Configuration num. 276
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.053614965919700E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.29632314757665 0.296325316347046 9.433593329883612E-002
-2.788285429391231E-013 4.28151419471662 3.363974845117799E-003
-9.834336278928756E-015 -2.223194288017687E-014 5.37931696411559
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.73927582937334 0.395863006904632 5.33290786844082
3.80754008239131 2.64321717169923 1.44233060936161
1.52486386008545 0.182804955286961 2.63921166263112
3.80753400958032 2.52591740229118 4.16698712256929
2.97223230206149 1.64117643637698 5.44041919075749
0.839202753030682 1.03778935705105 1.29790962025611
2.39449103610315 3.69437330065975 1.23234231283887
0.236891997483498 3.11025857458907 5.34457435650826
3.19072455777066 1.83733887695357 2.73464751059197
0.922106532729877 1.11417625926341 3.98614283054324
2.45379784633568 3.64866388200810 4.15599770035900
0.316905570372252 3.18198541548953 2.64389951918699
3.03675592154613 0.297070336497618 2.72474239809263
==================================================
Total energy (eV)
--------------------------------------------------
-90.0936075764953
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.908986406873451 -0.813077023918792 0.737836362509188
0.484637467938594 -0.109399119828482 -2.53234857812937
-0.899355417148384 -1.80314610233954 -0.337257919371077
-8.874667116586231E-002 0.876914305911797 -8.432206457836361E-002
0.706366739615010 -0.715252741831932 -0.356642431807769
-7.830203173326278E-002 0.673800089339456 -9.232825362319952E-003
-3.064712627417195E-002 -0.268828684420663 0.379769659844461
0.615826421940907 0.200909711130835 0.295066724990622
-1.57675048251696 -0.642762061612394 0.914203307953870
-0.329328721588223 -0.585402566968853 0.182611167146964
-1.18391942176678 0.829800142596497 1.820930977391669E-002
1.17792302914670 1.70115874715628 0.710101785988018
0.283612410219142 0.664796756671046 8.520198642754692E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
18.7722040465511 23.9890424893169 64.2626493542214
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-58.8639261204293 3.79129449473888 -49.4922083892542
**************************************************
Configuration num. 277
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.047997371781802E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.41419172160317 0.312883343240867 -7.549945341115753E-002
-2.778724594735609E-013 4.31511458185373 0.107508571460179
-9.290792701384918E-015 -2.179935964718207E-014 5.46227896413397
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.67641626408105 0.448099055068906 1.893886644849634E-002
3.87298423083531 2.61431048763709 1.24220643966528
1.36874897486447 4.39542722708255 2.88723486637842
3.79542005612911 2.60336041578061 4.15976048919767
2.94757713450388 1.62556575600773 5.978152763214644E-002
0.637627234305351 0.983472655730043 1.27970989896456
2.40412153770603 3.77440424430489 1.32443266031204
0.142547186717529 3.08503702634142 5.49649384801485
3.17895711702387 1.93296544995064 2.72247040296174
0.667871103319360 1.09058333538493 4.12818440466174
2.35356981739954 3.79341075579214 4.25528238267442
0.235158817613386 3.17506722899153 2.78167345162002
2.45379816871333 1.24691577556930 2.54616309398403
==================================================
Total energy (eV)
--------------------------------------------------
-90.1793960396740
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.553585821858495 -0.633235797338941 -0.404641071209385
-1.32488143430891 0.303596014612840 2.11383213156509
-0.732820055729259 -1.17368093803287 -0.737711448890040
-0.339630221433547 0.445178364074886 -0.709400870637893
-0.236950456107956 0.852732661388024 -1.36318370597216
0.330437594435451 0.442731310034084 0.315921328019855
9.566031960097426E-002 -0.343142492443942 0.426674983830573
0.545392350389366 0.889792849067820 -0.189505957142153
1.19783368130155 1.31519330551973 -0.422545306530858
1.00804916661963 -1.07896414813626 1.10834499841564
0.264806884771938 -0.147577350859018 -0.500990174600820
-5.504756102267198E-002 0.337033720472122 0.216819046999366
-1.29122758615510 -1.18677324102430 0.147680050243486
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-59.7803103918307 -21.9312682515758 -58.6617594955380
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
53.1841625637426 -37.1265718325480 38.9651460791893
**************************************************
Configuration num. 278
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.047997371781802E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.36862316528725 0.324175880523451 -5.858034003595115E-002
-2.788351149691199E-013 4.33067591129946 9.423914389338597E-002
-9.609943282726327E-015 -2.194271519110810E-014 5.47811892993569
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.69647748208226 0.356516364365318 4.539059480142879E-002
3.72392547273631 2.66578787279999 1.31242265506236
1.28913338284005 4.40771997994145 2.88621176793216
3.77042890203885 2.61181881553958 4.15963262934734
2.91427615559271 1.70379263760838 5.41556254940653
0.714029341135039 1.09697009214164 1.22450047251818
2.38838617990227 3.79946872016781 1.40187912478418
0.160842843627568 3.14455480144842 5.51275722070626
3.18802152898151 1.75067118572030 2.67506843309265
0.633505137882001 0.950386191918206 4.23784634811402
2.38578251095312 3.76968902424702 4.09655809375205
0.167418120303992 3.17666313211177 2.81427902559134
2.08386937788970 1.21675808011136 2.56791268404731
==================================================
Total energy (eV)
--------------------------------------------------
-90.0342348985014
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.523744151073774 0.948413069719175 -2.09493767957246
1.02698574132328 -0.912755757837295 -0.492105501599323
-1.64003994062304 -2.20908593672190 0.469041250617218
-0.286061539566442 -0.594574755378241 -0.746614950745647
-0.777257338450091 -0.360185728372704 0.729580183242688
-0.385884763206320 -0.705650341794139 1.10176419453630
-0.190896724873901 -0.385965173738497 -0.215778384219923
-0.451580427729032 -6.968619148919745E-002 0.495978714747965
0.616416677719930 1.14283860376627 0.328322589549355
0.862892707464036 0.349914970030752 -0.623103252141454
-0.313130099492150 0.284617513466663 1.44170074021779
0.559584528762164 9.290678359005722E-002 -0.463434047835693
1.53459586105004 2.44800177469574 7.077502705537762E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-52.1931172948107 -93.4506416553139 -129.286730079813
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.43948854305444 -56.3003172344575 9.65733240925345
**************************************************
Configuration num. 279
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.047997371781802E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.33599130350024 0.317929355645450 -4.654876485097860E-002
-2.831840259662182E-013 4.34162039437290 8.567552905153585E-002
-9.338004992148111E-015 -2.311877150109383E-014 5.48852356747160
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.66532882881664 0.458739369863556 2.475635325969681E-002
3.71737723415257 2.57331231758432 1.36806107468355
1.34518298398589 4.40989967577695 2.87019686991906
3.71354841369413 2.64116298425350 4.21814642640005
2.74679150798121 1.74723619611674 5.45369519098320
0.658128511865452 0.980573710824608 1.29171240375590
2.30283216689094 3.79019610177297 1.37335215088570
0.112183896416369 3.03245104876098 9.931227533584473E-002
3.21118384430512 1.85752938957558 2.75073033715918
0.633723486450322 0.961418738129313 4.14238243666649
2.31187488431544 3.75873303624805 4.22361761582029
0.147929594208413 3.23451184578475 2.77114987217754
2.25844715238974 1.39942436072871 2.50254346978884
==================================================
Total energy (eV)
--------------------------------------------------
-89.9912586972137
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.471088545934473 -1.38305635623710 -1.00331621341791
1.15409154569269 2.09864461817538 -1.82921713584597
-0.738503590940289 -0.930444831587991 -0.830167977969494
0.191645773430760 3.165819491612785E-002 -0.700857779446289
1.00827999123532 -0.782741318473843 0.655806739152388
-1.21678846979029 0.747015996782256 3.560547441906296E-002
0.869359964178426 -0.576051369563634 0.249840941526203
0.286282766319708 0.816065247247963 -0.502157758093627
-1.05404317552122 -0.478609220989488 0.632784571421845
0.171082815893778 0.687703735490954 1.80691036881544
0.197936380671302 0.676947303111430 -0.242547355829314
0.812587043249589 -2.984873133013451E-002 0.881800028550084
-1.15174631749937 -0.878047145775288 0.849815476983265
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
42.6462916585417 -23.9821063158676 -85.9042525605558
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
55.9524288400708 -40.1423690611374 6.64296821495105
**************************************************
Configuration num. 280
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.047997371781802E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30407767579011 0.327087083823406 -3.284206309428779E-002
-2.860708142694715E-013 4.37042623651260 7.145854813682985E-002
-9.390666712707318E-015 -2.467876519005774E-014 5.50726519201292
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.72278533700000 0.440416100138278 5.264304580683763E-002
3.70759712854010 2.62658367002898 1.33701504780580
1.37338498028855 4.39137801212963 2.80466852250366
3.72845907931900 2.74701041249299 4.25798429397590
2.96098813210904 1.66399567872314 0.120219757032687
0.820611516620182 1.08180948799545 1.42738620076741
2.32219021478906 3.83980825950536 1.34421645945480
0.211831169453718 3.14539445553637 0.114498430274432
2.93891447054877 2.04160507916508 2.82714357231738
0.723951267076156 0.993981466438414 4.25410591739292
2.42763284125532 3.84308278647967 4.26945826938710
0.243379678211873 3.21779570890645 2.83891095284034
2.56435085736937 1.10778182490936 2.66379618051516
==================================================
Total energy (eV)
--------------------------------------------------
-90.0075263279873
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.626446499749314 8.942518657241220E-002 -1.48009988975368
0.887141508721747 0.798901377602905 1.24324788117106
7.797291898678851E-002 0.308538452721124 1.02801083960518
1.15961883468757 -1.26992947668877 -0.575125130120142
-0.653498102617004 0.229367146969999 -0.992774888414731
-2.12551361860881 0.752405855355422 -0.334329758946692
1.57120736723320 -1.68315519722080 0.286415513806468
-0.267041128861203 -0.177916421703472 -9.805554676230351E-002
2.25748973606271 2.08366871353866 -0.359360895099528
-0.459005273377970 0.937351346869251 -0.339843723448170
-0.687038216362068 0.475322263923464 1.04011497620202
-0.659614843690413 -0.648211149432417 4.105709962051297E-002
-0.459408272802277 -1.87872171227074 0.530292294393565
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-4.89611999797912 -1.10383752535421 -108.898740306366
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
21.9432432426432 -23.5933090942100 20.2975276299378
**************************************************
Configuration num. 281
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.047997371781802E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.27745286962088 0.357255810415606 -0.103335975946922
-2.751190321034814E-013 4.34792937521739 -2.826549179743283E-002
-8.271996235403127E-015 -2.906812298129849E-014 5.42110314355826
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.57524706474229 0.239770338718650 0.272250750086183
3.65953972308473 2.47037737741913 1.38268693567640
1.29701108572399 4.15033833217218 2.97500135004868
3.59389896472720 2.45802888666823 4.23934417854889
2.71248088535054 1.60166888250027 5.027668269882497E-002
0.595613966590609 0.890437031877140 1.57654565812017
2.32582819603874 3.60997288865189 1.36851267217551
8.188441446101692E-002 2.93295924526750 0.205076271964348
2.74824864173923 1.82016998912882 2.76762699724495
0.598297483012043 0.772286938891304 4.36999599748275
2.33601185488101 3.72615096009292 4.30932159090194
0.189803720836988 2.88916118791290 2.95701748275367
2.52988943737162 0.789481060312304 2.78246878847224
==================================================
Total energy (eV)
--------------------------------------------------
-90.0415923462119
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.163089344731539 0.352223618224545 -1.43312248754665
-0.975376234231428 2.563146114311891E-002 0.674774457372448
-1.06481770382408 -0.273078902606652 0.361588189833347
6.392907932862174E-002 -4.822773071197328E-002 -0.628057046380354
2.284156185837181E-003 -1.21710905051832 1.50521193597310
0.411489651734734 -1.51573861798662 -0.628149410626252
-0.805404294072874 1.00406453564491 0.781846165334677
1.38981399697283 0.204246000153065 -0.160141740965210
2.21493312452348 1.93514891153070 0.827106279051626
-1.26784656542937 0.621748236448816 -0.928302284304190
-4.034026601625394E-002 -1.10346647100034 -1.879951991725325E-002
-7.968903242054823E-002 0.868510919809382 -0.355240726161415
2.390615015120574E-002 -0.887682707613126 -6.893716177847473E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
16.6171993446737 42.4744702154823 21.8330682796461
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-35.5975514486603 -2.21519851338249 29.8569397491159
**************************************************
Configuration num. 282
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.011427414662618E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.19821525583265 0.236201756229063 -5.900077568201675E-002
-2.777439888283594E-013 4.35674761619450 -4.059265639906640E-002
-9.232676034262160E-015 -2.572630830375143E-014 5.46069125134930
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.50010813669917 0.209323907398509 0.143490791127763
3.53713659008944 2.41650606973165 1.39258398558309
1.25403430240112 4.29975637270756 2.85287228629567
3.47916572104798 2.32848746333989 4.18534418749687
2.67491331216964 1.40611144562211 7.279820018080410E-002
0.586417026865463 0.810225295495618 1.51545054975806
2.29242712430475 3.61444330898625 1.25336654387021
0.141599062211516 2.93818976247037 0.103310209525181
2.72329221812108 1.80769551235508 2.88490868464796
0.481293766380838 0.845375682371739 4.19671355891558
2.20837280971594 3.64957665836714 4.23216344112371
7.701541644718053E-002 3.04622819334829 2.80507780228958
2.73600410818538 0.243448789727873 2.42710752190253
==================================================
Total energy (eV)
--------------------------------------------------
-89.8022180496359
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.740465293334033 -1.53993306152235 -1.48338530737979
-4.235588150889872E-002 -0.216065138000440 0.417772460438455
-0.218455650799354 -0.626189728090767 0.737257795747706
0.927850844179626 2.41350621030737 2.09821404089478
0.886475781638631 1.94146382353896 0.508207876092950
-0.436662596348640 0.733264430964207 -0.440783724351142
-0.968566556514484 -0.854452326930618 -7.601460958005458E-002
-0.400074800466226 -0.820169584612654 -0.306307162863729
-1.81538977252362 -1.77597749992043 -3.63798952808427
1.69739976083653 -0.753343765667619 0.623076915165418
-0.662800567612815 0.256563586763365 0.497655664508622
2.11836699749820 0.902031719181287 0.102766615227268
-0.344284626742001 0.359563569388094 0.950572725568483
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
30.4659007492895 -25.2461682670959 -20.8088393680189
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-27.6242369154566 75.6015100134082 33.7416589289944
**************************************************
Configuration num. 283
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.011427414662618E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.13635231711950 0.198374901432788 -8.793488476022536E-002
-2.709178907743807E-013 4.37358048771145 9.036854370497820E-002
-9.695090135042570E-015 -1.970522673456167E-014 5.42083942909972
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.49330988078790 0.131351646791812 0.152152822817913
3.58531971581561 2.37162735147032 1.45431376078347
1.32002065414361 4.42168942135699 2.98493993373776
3.55552733461559 2.47514445247238 4.31615592573380
2.80475776255014 1.45123570201035 0.185912919471809
0.753784657353781 1.00606357485979 1.55430281162442
2.15533490683486 3.60870383778217 1.45117290780124
0.238328617102821 3.09173185751487 0.198592197489936
2.86585480055511 1.88325542184702 2.91543073920755
0.735995217069708 0.951904045598127 4.35209257784470
2.29093043854142 3.61878926472685 4.35706797767144
0.305370433572867 3.13575638030267 3.01580260877749
2.75391402747828 0.314414246423821 3.07303651461414
==================================================
Total energy (eV)
--------------------------------------------------
-89.6423054541178
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.03934458527017 -0.229963439878248 0.553977083744408
-0.588117064870389 1.72418047569653 1.13119210972230
1.486386739396969E-002 -0.574854415437270 -0.630539922396210
0.580109739458567 -0.505113142671796 -1.45329174700094
0.400581821809691 0.765351209387299 -0.201630910099148
-0.643318183787938 -0.363988598137715 0.438390296551032
2.34012149308248 -0.619883781495953 1.04245034357770
-0.649834519352320 -0.166994604426196 1.68664550606662
-0.791493981823154 -2.03534480218368 -0.766626805538995
-0.936788891653606 0.372358255038504 -2.17109471211981
-0.914029334204120 0.578294919729601 1.79513858602173
-0.931908833131872 0.117905352283834 -0.653087710141579
1.08339561697576 0.894444398910751 -0.768639035694122
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
173.540525523207 -17.2608196148239 70.4914834712909
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-13.1465807581361 -49.8672125396210 88.5357095526632
**************************************************
Configuration num. 284
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.011427414662618E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.12312906471419 0.215741181053138 -8.953987484066243E-002
-2.697598693338972E-013 4.38382686523429 7.269629044015220E-002
-9.644695374177690E-015 -1.891955532066600E-014 5.41418446012288
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.50857334520642 4.46262536332630 0.286503050096081
3.60047293815259 2.43777022873509 1.47684975777391
1.49338269085948 4.41913747793464 2.98324309680003
3.57064714457726 2.54077225372552 4.22093614623935
2.80608135680376 1.53495820657978 0.154278176348698
0.746906686440960 0.925091365961756 1.55639047863777
2.30050577314636 3.64084529140807 1.50085122875625
0.189924014863663 3.09503033331917 0.294807904416529
2.76515005645588 1.86694276899478 2.85071296109503
0.701634339422053 0.925119073288711 4.26638717787669
2.17048150012205 3.61140997867524 4.38766480939242
0.347057741260334 3.13550705692563 3.00813061465075
2.85154148993074 0.486235550117623 2.61794406194787
==================================================
Total energy (eV)
--------------------------------------------------
-89.8624260869278
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.751522863768130 1.98776248548313 -1.13716479436424
-8.565878412167273E-002 -0.266054167382857 -0.263147449370531
-3.06249819491404 -0.558796946938295 0.753610762985649
0.398330878005967 -1.62360761766527 1.18621532064719
-0.118223449030641 -0.223540134018330 0.178295461532595
-0.402305119751265 -1.389804047654237E-002 0.706618210676509
-1.824851166693687E-004 -0.321820289247213 -0.407955716073902
1.03508103506492 0.694320738600082 -0.729794367032851
0.723128301716552 0.381842279600195 0.579039672204660
2.267374305717860E-003 0.193055136222625 -0.176232741296140
2.24558369824173 9.811626255523773E-002 -0.308067807098781
-1.43090978427879 -0.345916537807769 -0.987718549252432
1.45015993494305 -3.075717433876446E-002 0.601540136506511
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
121.471412518235 -26.4822121153760 26.8335235392898
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-46.1051823871531 -25.9788617439616 39.0991253946906
**************************************************
Configuration num. 285
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.011427414662618E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.10064952560185 0.218638400147625 -5.188698846653217E-002
-2.714288950615785E-013 4.41615869703819 2.165184411009335E-002
-9.700713088525971E-015 -2.588360819433158E-014 5.41367672795029
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.58153419210953 0.246396768062720 0.313943044541015
3.66475674420894 2.45711323596419 1.46086350139691
1.45383875055976 4.36549670929888 2.98109804721521
3.65424140363176 2.51755417228254 4.24825640731368
2.74156679831635 1.49437791020374 0.271154579283609
0.730047744807697 0.907033922971535 1.59821122810307
2.34828055386669 3.67450061078776 1.44746035590625
0.350129964960323 2.97528561264574 0.214802347011427
2.75826945881265 1.90611849685524 2.90344723962789
0.689152543038028 0.807323855611895 4.32056547654737
2.36159313758086 3.67885912705534 4.39631246580011
0.389290426931483 3.08027766314437 2.97281267988463
2.88339674057935 0.760982045467209 2.99880340144200
==================================================
Total energy (eV)
--------------------------------------------------
-89.9227611345464
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.62417205312780 -1.40555144536318 -3.04748148176981
-1.85748622658733 0.142186833875574 0.765827270616500
0.744183026676751 -1.01612159041572 0.738464899685517
-0.946059407745104 -0.439181308610442 0.815998881422715
1.23315546177114 1.13590892881272 -0.727068430289708
-0.935591819845067 -0.215699866515675 1.17862305527140
0.305666621060374 0.202370665783942 1.09942342647165
0.165322855620239 0.479382917195635 0.579521405519513
1.63673340742689 0.662093826893464 -0.215022583013596
-0.743835790465499 1.19874689496992 -0.244357462027320
-7.875085318700742E-002 0.538961275308393 0.354505360043180
-0.510558320570700 -0.247206052199109 -1.01433800657569
-0.633937654612917 -1.05134100771543 -0.288248850288062
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
119.633280029279 25.9584451064364 56.0793481440437
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
25.7196427941006 -11.1529180910774 6.86676178382131
**************************************************
Configuration num. 286
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.011427414662618E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.10907018933643 0.216862008650795 -2.590524087368851E-002
-2.721639795320534E-013 4.41159321526277 2.789842334373223E-002
-9.762160036912758E-015 -2.431553939333689E-014 5.42104527976523
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.64714936504645 0.211086472082353 0.310554944164400
3.62238899488159 2.36972095765029 1.57567040548463
1.43921406625031 4.25186273626627 3.07976763066071
3.66021848176993 2.49315486842703 4.35671440008238
2.75961644748429 1.57055176910389 0.293374758331574
0.753029732157747 0.880437737227910 1.76355719320287
2.39752728607333 3.69180349209738 1.62314441944059
0.384060317727860 2.97340817400651 0.307035851026562
2.79603297143832 1.90800165793186 2.96484756134386
0.609481953533192 0.768888551777589 4.36872441560690
2.35384444215747 3.69286791606672 4.47894003209152
0.406574559982759 3.00466622747431 2.97316779191546
3.12059184256535 0.466497134782959 2.92251556423085
==================================================
Total energy (eV)
--------------------------------------------------
-89.8195920513595
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.434696014523121 -0.454846130523006 0.884201574425394
0.430623566578098 1.32334741597025 0.461370317937711
1.84495152439644 2.07526991271133 -0.894434070656843
-0.382014935628595 -0.911992206169210 -0.435675412749665
0.113557177342472 -0.574152839262662 -0.401352056883386
3.794451899927221E-002 -0.832966970533669 -1.71829514677819
-0.314865863569211 0.682661461574604 -1.67853289399021
-0.840909318431311 -0.285421621695414 8.724665843341779E-002
-0.396173362902335 -1.31646788573759 1.46298310469157
1.31191199990614 0.369168606429436 0.454323830183943
0.463822341639366 0.146845095447409 0.287622956024058
-0.343891941678257 -9.702423648439241E-002 1.11100898489891
-1.48216181861261 -0.165375721123810 0.384324605666307
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
61.7907768845959 -8.71549110294865 -35.2884383408525
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
16.3332272971246 -7.39457473089608 -4.45312479834675
**************************************************
Configuration num. 287
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.981188303350518E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28149899247989 0.236719748216423 8.173962272661124E-003
-2.139219211848589E-013 4.38334891156266 -2.991288956511635E-002
-1.080770399189494E-014 -2.594552766421155E-014 5.37763515179130
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.69320347295208 0.194480704461589 0.541097003050709
3.69700967091002 2.53899544969459 1.86592728937173
1.35682959256494 4.42151835810745 3.20431142924269
3.76279750134171 2.55047621782861 4.64135449317165
2.81599038972114 1.55484612174814 0.683303872836464
0.718405544652864 0.989660492307922 1.83456342230342
2.36443675864466 3.67764355555584 1.82622159320911
0.155940072745348 3.15883070007018 0.559780301187855
3.18152470258804 1.85510491794000 3.25331258820989
0.629583612917249 0.934150573516781 4.57095576013568
2.37378454783980 3.59651352032163 4.69507585168544
0.244241082368514 3.22321372145384 3.26935824646162
2.76387915790104 0.813592968917732 3.29665708737213
==================================================
Total energy (eV)
--------------------------------------------------
-89.9850963241811
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.949552617545203 1.40805546524025 1.02642305419387
0.974898603524614 9.519147181637150E-002 -1.43277228521565
-0.249368861475026 3.813594718024585E-002 -0.751674550563722
0.291238841865339 2.612132594487144E-003 1.00875907107752
0.943407478655979 2.351570488174083E-002 -1.90089689533762
0.561827341921678 -0.700801545750726 0.468995798694349
-0.775411381698743 0.431596337153596 0.443109675920975
0.951534555313640 -0.531511445578844 0.128970260744150
-2.31920081458270 -1.16006646989787 0.474031922663848
1.98391568643499 -0.173091586902705 1.67072149248480
-1.03817902466384 1.22259031377949 -0.611386745502403
-6.734672430680461E-003 -0.312130799047175 -0.562453116625812
-0.373749407443027 -0.356422188937965 3.384599860040040E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
41.4474136688259 -52.3405532347431 90.2914950076640
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
56.4347840251727 21.7922614768815 -16.2815283873978
**************************************************
Configuration num. 288
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.981188303350518E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.32672038906486 0.236350096134880 -4.363361199273787E-002
-1.789468534159702E-013 4.34497306908843 -0.181552296565380
-9.903894291581256E-015 -2.680003666617173E-014 5.46727765960152
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.71529369525218 0.269005054107114 0.565057355136603
3.84940213305577 2.51687909089982 1.78646896509372
1.40584823689162 7.716467402743910E-002 3.34631417093044
3.69418099099798 2.56883191221638 4.63093955553682
2.91524323576827 1.58681356721128 0.458713378837675
0.765076057578880 1.04361910893753 1.90243322911330
2.39623604553084 3.71401036249903 1.69647462835796
0.356073822505355 2.93139520934851 0.409007222163074
3.15591932652317 1.97516402894261 3.20448153212130
0.675843163902215 0.909438838603305 4.70183144797306
2.46656801844289 3.76006520014363 4.55088190188970
0.304338440844205 3.21017082182300 3.16648614926663
2.77126113725330 0.720546249008824 3.32491689250073
==================================================
Total energy (eV)
--------------------------------------------------
-89.8095369568059
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.677492185844020 0.982615903416743 0.373160129103757
0.208790797549607 0.863815345086780 -1.00085396502023
-0.981904068474454 -0.269608662335331 -0.852154565562172
1.55608931607104 -0.715071135913178 0.194711179253188
4.410590232392256E-002 0.317750054725706 0.595749555176261
0.730091194552842 -1.43683688932423 -1.118617694828414E-002
0.696950900260978 0.194178896363356 -0.524551392449252
-0.781816682386054 2.11085497695194 1.35524216891429
-2.10321973544920 -2.67234494592712 -0.455919359113290
1.02405402910207 -0.271023461399713 -0.330617833246141
-0.529197031391948 -0.149053114705857 1.29765134120080
0.338213161814422 0.132810562460433 -0.327369052718825
0.466140813334665 0.928438106178321 -0.311768932747042
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-46.7922935209141 3.36366049643145 -71.9933319049220
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
45.3652560921351 112.777811729438 -1.46392014391102
**************************************************
Configuration num. 289
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.981188303350518E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.25956866275175 0.316075568692844 -4.820255525119859E-002
-2.042900644899806E-013 4.33445288004452 -0.173125852207305
-1.426008468551103E-014 -2.130553638407385E-014 5.51143414439563
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.80070100319054 0.504638807469908 0.367597645631792
3.81466080946584 2.68026618039652 1.67722079106471
1.59521065491913 4.42959932810918 3.00882958620929
3.89363016128879 2.72551677478527 4.47681573916850
2.89828515729353 1.78691656808141 0.302777611225784
0.826317390410633 1.14195210882305 1.66483069604911
2.58326190808798 3.97625939039230 1.67271981382808
0.310193763107815 3.14518125219008 0.403843440686062
3.08822818290889 2.00127592780549 3.05364448690322
0.683206511241814 1.04615339852667 4.58566987684959
2.50320024662424 3.95039029811517 4.47347367773244
0.483855785648744 3.18736493512428 3.12139065728866
1.82696494899277 1.69450308850663 3.06248891251454
==================================================
Total energy (eV)
--------------------------------------------------
-89.8928403479244
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.37432131104769 1.04991086033068 1.67179366278932
0.198368518278646 -0.379448398161546 -1.43215600367889
-0.945643357244345 1.08671148903428 0.227887025464076
-1.12068493419721 -0.850672171668430 0.669896323119181
0.499664184449400 1.10022084135549 0.597000823741004
-0.423726395377810 -1.21056428828630 -0.288146388873687
-0.527757350092139 -0.145353688891287 -0.622802488568960
0.658274324241490 0.969454155598045 -1.16606145299296
0.647168304314394 0.480894669056453 0.765729314587845
1.20259652151861 -0.811554777432651 0.784674075605534
0.807523237809130 -1.00113317928418 -1.26347814748937
-0.351943574189227 0.240740112060979 -0.243668014917138
0.727886969067921 -0.557632134729726 0.287755498860248
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
23.1664886381356 -42.3527395756944 -104.023829421360
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-23.3280687222948 86.3808741063537 -25.2607353097669
**************************************************
Configuration num. 290
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.981188303350518E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.25488589026164 0.315846522120456 -3.070719597069508E-002
-1.966481629712584E-013 4.34897408738112 -0.117993823322307
-1.378897790525198E-014 -1.871552927991489E-014 5.49806980936818
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.76782655707680 0.470774906203673 0.463936729721305
3.82149247719585 2.77021799318632 1.65289327245075
1.50771999956291 4.45183078386340 3.10267234342309
3.83096036173645 2.74554562697937 4.60124082655544
2.91619898464892 1.91960066110177 0.398776417439548
0.825211168362020 1.14229714758553 1.70198359361848
2.54828924817544 4.04479384355756 1.66605911804043
0.333186662053450 3.25049668264385 0.336308712120363
3.15035146011857 2.06224000333666 3.10378541555370
0.721155535838996 1.02878948734847 4.72926846926087
2.61652878474330 4.02454079062049 4.41586660632455
0.508871255947542 3.24420262597945 3.12332745089042
1.81478258597472 1.59968014122145 3.34740464136103
==================================================
Total energy (eV)
--------------------------------------------------
-89.9052561219200
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.197502072606649 1.03223034714506 -0.761433541129525
0.225934727290549 -1.07684032062647 1.72953637187988
1.91614487771883 2.64208858066109 -0.424021196471067
-0.844540026759401 -1.67546324604139 -3.11093255049989
-0.501431462098545 -0.464985086923079 -0.277461479114754
-0.992251113916929 8.655775187086077E-003 0.178179950580550
0.326201316657419 -0.577205197011092 0.597619893069521
1.40484624342573 0.742094179105203 1.56894169109195
0.112086086298179 -8.112376443479008E-002 0.529559124245630
-2.260699347613890E-002 0.316661564662636 -0.547459116261695
-1.20347656138185 0.393292815911013 1.39649344837775
-1.66554575201170 -1.57982660041680 -0.381931999018040
1.04160131121375 0.360129293654466 -0.496777593219564
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
30.3799013385099 -41.3767286450682 -98.7948205086008
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.160090749208443 73.6068809949231 0.285295201573475
**************************************************
Configuration num. 291
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.981188303350518E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.40015530897938 0.388710712508322 -6.330641191761317E-002
-1.231075454808374E-013 4.35796216534637 8.123422016726710E-002
-1.516537910033926E-014 -1.986594836175828E-014 5.38767840726537
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.73610410870433 0.783702124705106 0.425147494082005
3.82971777888157 2.95934229268081 1.62494942049961
1.39638566917279 0.240928357021826 3.12058096190468
3.86036521117966 3.01306528828269 4.46133940361498
2.94378669358006 2.01079500101948 0.386525137125673
0.723341579773900 1.24081650821892 1.70587977750564
2.55102238853791 4.18621473163473 1.70763252476176
0.144043369114640 3.35297685199500 0.464342984887058
3.12102147852261 2.36283180483760 3.04163040478918
0.687422438080633 1.34158582934290 4.54347665789077
2.44525173297163 4.19126850235262 4.50165422088045
0.315524693088785 3.36527090439765 3.18576493113690
2.55748184300682 1.52886749649897 3.20905322422756
==================================================
Total energy (eV)
--------------------------------------------------
-90.0386576400638
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.968850956484482 -0.247082623589807 -0.763418737521890
-0.563772465864878 -0.857705213135964 1.00967001143934
0.733683768395614 1.92993370158981 -0.876361812718669
-0.603356458866667 -0.799410129917471 0.116333971233125
-0.281313573690863 0.464099959885218 -0.269254267412712
-0.860084959107320 0.473972515051980 0.379308916579272
-1.38083703298756 7.856221778278528E-003 9.405826859989913E-002
1.85909380083837 1.44875469803746 -0.807718510377297
0.486598550296564 5.878020991916826E-002 0.871471003828983
0.240478974189939 -1.11275174070511 -0.188276177044736
0.429415289598296 -0.862007993947946 1.57926413775150
0.425380070384260 1.16134968411979 -0.677097857043619
-1.51248834823696 -1.70514420750895 -0.472985048023868
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-39.9705490285768 16.3001301743536 59.4840489091851
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
28.2942748933595 -52.3054619605297 0.889505377340813
**************************************************
Configuration num. 292
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.877246519118587E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.41845321856904 0.394664508413129 -3.935249275411935E-002
-1.324507551571385E-013 4.34249339596509 6.165387246751711E-002
-1.465720906335884E-014 -2.107672118266715E-014 5.37534239362240
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.84079761288326 0.607305052847012 0.470916705010103
3.95458298578548 2.97464056369571 1.76385746516908
1.44208351914009 0.261233608392316 3.12546002159838
3.92579828160707 2.90748503268493 4.50401497469187
2.95401167372547 1.87417282923790 0.489482662253627
0.720213528136913 1.17965412043596 1.75514732178094
2.51409252700285 3.99817203323266 1.82062978981621
0.273478509426635 3.21480624418520 0.470776713675099
3.18899161562643 2.27456596653397 3.13546626432513
0.719560918046156 1.17056980942940 4.57352640484152
2.39253858087770 3.93190544474585 4.56493978997298
0.342918506361340 3.38112101816208 3.20642413582095
2.64288876912825 1.11638404303024 3.30821715881363
==================================================
Total energy (eV)
--------------------------------------------------
-89.9917855904082
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.591712779755338 1.09287921786105 -0.683654517904029
-1.30708554646790 -2.56818178456248 0.488042056857036
-0.757502731228066 0.290196974857163 0.509424431379953
-0.936238806742423 -1.56507761659177 0.592766516655586
1.01427835508235 0.869640281684783 -0.529396035316232
1.10936339338497 -0.622668191527787 0.771704746916100
-0.752309034448572 0.952989279442689 -1.19960000660651
-0.257428707267615 1.40191250815264 0.345249195843546
0.143141179397596 -1.48157637592485 3.871073563087701E-002
0.522197976761688 -0.195298438427453 -0.745440952951434
1.10218545172365 0.473482480806266 1.48493260186718
-0.342356542500506 -0.131427078842863 -0.633897863221132
0.978346789209863 1.44798718151699 -0.441725188079326
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-112.832569244388 -9.56459451189087 -15.2972960430385
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.88976338398423 -27.4077568663751 10.0366849531602
**************************************************
Configuration num. 293
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.877246519118587E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.41724803545156 0.385137514295220 -2.799952714999551E-002
-1.320408788735234E-013 4.33905139990192 4.820105003452671E-002
-1.443777412688497E-014 -2.158790888825714E-014 5.38185591581800
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.78595203407109 0.631080489877107 0.430984344932353
3.94919969261489 2.93691666464230 1.80379233600224
1.46409293483447 0.313434481534596 3.22027008020420
3.94845932170322 2.82791022256853 4.59775859739364
3.00109263689449 1.92999432660193 0.513201047470307
0.697614922697115 1.10695177192107 1.77804362560607
2.48438900430668 4.03668901112036 1.79236783162154
0.252838440854346 3.26766427643914 0.517940174752705
3.38195440399574 2.09327386022568 3.15693671396691
0.692869929705382 1.10289906163342 4.61992655716618
2.50813485523781 4.04199422344815 4.59753499308853
0.417963144635462 3.40962039399694 3.24209897404026
2.13527906845400 1.71502047710530 2.86918784749526
==================================================
Total energy (eV)
--------------------------------------------------
-90.0894447496771
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.24785157398999 -8.561995420753310E-003 2.70571198301249
-0.710546331050772 -0.707043204045851 0.507584600691150
0.930646700411765 -2.931359638815494E-002 -1.58667897131621
-1.17147030806615 0.195256822699632 -0.514116725048968
-0.370269617349400 3.877557160008024E-002 -0.847181314941329
0.344893447841588 0.977607979567493 -1.31211487264216
0.645616654701506 -0.104181930931689 0.894263804921156
0.511066858860207 0.167229728834360 -0.263774238622587
-1.14601737892749 0.385652093602414 0.517425802562842
0.624782953002626 0.957210583257078 -3.953730451202749E-002
0.167056571028500 0.264065463661042 -0.989344231838615
-1.60230658255970 -1.98810600172361 -0.114793800928444
0.438486323710998 -0.112032726724168 1.04097347120802
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-71.1014619544072 -89.3316223541475 -29.0068151695723
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-36.6954634933864 -0.661887580616260 13.9429199320006
**************************************************
Configuration num. 294
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.877246519118587E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31266849923221 0.495547424104438 -0.121725324650027
-1.243681624364068E-013 4.40566101705160 -7.114577560978086E-002
-1.369547430544467E-014 -2.396517626026094E-014 5.44273599383394
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.97474621470819 0.820545000583434 0.299518050901340
3.97092983087321 3.22683133918073 1.60650425024017
1.54495100838703 0.420375198712579 3.04551502987548
3.90133393490514 3.06108550730557 4.43561995292312
3.02616921585318 2.05595200293510 0.183797748340510
0.923742726967628 1.52407723916036 1.63983437455671
2.46204993850439 4.17439758681933 1.50729387574621
0.163378245400795 3.57616696128832 0.321946740846013
3.31602238295184 2.44618722566570 3.00845908630195
0.967433904339400 1.42900577829445 4.49133961045362
2.43192247198877 4.12335458989135 4.41761248044737
0.361673175826417 3.63610598351529 2.99083534530858
2.77839969201652 1.30775349211687 3.10130200454786
==================================================
Total energy (eV)
--------------------------------------------------
-89.9808073011377
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.37789122958912 -0.311079906362695 0.445016512429629
-0.300708748005014 -0.505127965482875 -0.891023419071153
-1.24586321252109 -0.622421180864418 8.333781271365465E-002
-0.345217562449692 0.347906572753500 0.345702598117278
2.23348517870228 1.47151555553364 0.833226109070974
0.942659256252042 -1.41936961676476 0.272046588744729
-0.400450096425619 0.520436222262347 0.572794186299600
0.919889378310900 -1.01793317214356 0.391618123768834
-0.667172612874739 -1.25166510278031 -1.14535286860744
-1.30747391493258 0.248386833879752 -0.870195058504586
-1.476197977806653E-002 0.354315080393073 -0.397163281611482
0.750335067100161 1.28050368859371 0.662579749209304
0.788127114375066 0.889764026069466 -0.296794979958179
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
35.1987469291396 -107.105945212321 -66.4463560865254
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-25.1678826043741 64.7915837344102 60.6421865081276
**************************************************
Configuration num. 295
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.877246519118587E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30744404976068 0.517968562131199 -0.124882968748863
-1.304050333049573E-013 4.41448363824017 -8.021576354881080E-002
-1.356401622391144E-014 -2.425911892985215E-014 5.44710018318610
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.99567179778511 0.879021563954014 0.267632184823198
4.05041469789642 3.26969237638065 1.54590012146337
1.56273032595843 0.405672373989393 3.07329044926489
3.85459669834144 3.05932427485193 4.41931828368211
3.19780547885035 2.13433759352502 0.159004185327706
1.00127143422937 1.52714526120655 1.53274024679954
2.40076325054858 4.23213329201872 1.53143994702796
0.197586157917719 3.58360575480528 0.311901538860205
3.33584712318522 2.38361601182188 2.88583493829067
0.945873326202871 1.51211733517456 4.47584472696713
2.42978173046842 4.10200934139958 4.35377764609911
0.325269656686171 3.73432705724144 2.97681373489141
2.88265489208268 1.29303839220525 2.94573944720917
==================================================
Total energy (eV)
--------------------------------------------------
-89.7141488355433
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.485784894282148 0.153764753528596 0.947336079689335
-0.912662729502768 -0.692342151298796 0.331332272613649
-0.708919141629939 0.524388774619066 -1.05267561834527
0.886635636116804 1.63500101646237 -1.63164249874268
-2.19734718400543 -2.19744059954576 1.65855584731042
-0.117383222308168 0.391096442109595 1.47728469223272
1.77556146591164 -0.820896718034083 -1.18389639296406
0.293853935472872 -5.594612158996608E-002 -1.00968378939622
0.666717782740182 0.831028788515222 0.341226515046593
1.29570954816660 -1.15074258974918 -1.06104127748514
-0.391278862124249 1.37627553667048 0.876115312507503
-0.152996368007214 -0.515326340901132 0.250729583768915
4.932505252163585E-002 0.513530229070222 6.334295340532295E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
33.9167737520246 -127.818462124972 -68.9354230477643
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-58.8399809313548 4.46752287029471 29.3032260052183
**************************************************
Configuration num. 296
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.877246519118587E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30898441461551 0.544678054838325 -0.109731872260756
-1.328633670271962E-013 4.41757691697928 -8.042297676512999E-002
-1.416154687921602E-014 -2.450744226761097E-014 5.45379545961835
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.99526940839519 0.917129661336233 0.302977857030777
4.02864973592027 3.22284507750661 1.52780341049227
1.57793529666621 0.412808965751244 3.03681671253881
3.88778506191644 3.21360100701755 4.32001487144949
3.17763577089426 2.08513432918740 0.291648973390868
1.08956609735186 1.58366172418758 1.62211473025455
2.50865892336263 4.17136169959526 1.48114401802222
0.257401978387174 3.55657923165439 0.223196940703108
3.39433677594918 2.47577262901413 2.89929253283145
0.926584698760959 1.49229844498592 4.51338526939563
2.44449189081670 4.27216791047430 4.39205440425415
0.303268595995853 3.74383878037769 2.95135594509936
2.73300713401360 1.58656723773154 2.95220558781762
==================================================
Total energy (eV)
--------------------------------------------------
-89.9037915504891
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.622020900970308 -0.207781069651150 0.572638518427380
-0.250882840620127 0.862261303422092 -2.44053524740341
-0.551846154380444 0.547931653374840 -0.186043585033149
1.19356399572716 0.186329776761852 1.87880291187001
0.469057322375857 1.16773015038777 -0.858750193616357
-0.805904425238136 -0.697682524281223 0.447110063362670
-0.843816335843966 1.30935084636760 0.125260439825265
-1.150440373736087E-002 -0.404509553718569 1.17601712791276
-0.413294933081024 -0.511142013457007 0.810952559564517
0.276169984470100 -0.121812159151930 -1.30908847267135
0.951100108539869 -1.45476747418966 -0.604545979460589
0.942420405585360 -2.929069283408534E-002 0.314137409703633
-0.340984766924410 -0.642163506293396 7.973054312280080E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
31.2029114478323 -138.596317055873 -84.7027180512432
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-70.0557798409703 53.8707008656802 31.8606546545887
**************************************************
Configuration num. 297
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.845724376338719E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30999449142054 0.562992395292745 -0.100020342119357
-1.285576197576531E-013 4.41434333496055 -7.549933402256372E-002
-1.400051869488050E-014 -2.337664384614408E-014 5.45459985134557
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.00757269963644 0.919741976810476 0.323654617642540
4.02194392579014 3.19779509306235 1.49992479533708
1.63954517963149 0.388301935201246 2.96684733722570
4.04260256560511 3.31195687605979 4.32147216618095
3.23960285644118 2.16413609505021 0.240748486069178
1.06619620802070 1.55478231798103 1.71946341346660
2.50066425084269 4.22701259123109 1.55431005919552
0.296712073383312 3.58819044470206 0.295804855804710
3.35847021066494 2.47711843551277 2.96839298840559
1.00901195141458 1.51827009173554 4.47681352258521
2.53106920912029 4.26907586400648 4.41617094648615
0.335627560703341 3.70545617253427 2.94059276228090
2.73653343174188 1.58041416004780 3.16941879643951
==================================================
Total energy (eV)
--------------------------------------------------
-89.9706707424125
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.152288156635549 0.748703704174832 -0.658583829966737
-1.01589557472965 9.944359404661417E-002 8.074561384819545E-003
-1.22746160454780 0.647755873922931 1.99946686570636
-0.545236923525630 -0.949971338641786 -1.626178263736392E-002
-0.825131389275442 -0.301392310792049 0.817742386283785
0.188040925296413 -0.528335449892448 -1.49319089507572
0.714109006133773 9.350184635680474E-002 -1.70854209919602
0.595044310276425 -0.144261287584839 0.616185227666329
0.672684390935658 0.822986895395399 -8.873645980444653E-002
-4.870256774056484E-002 9.628776941000292E-002 4.190641002243813E-002
0.168822803358981 -0.522417965477672 -0.110955297752277
1.33506990221564 0.417012363505704 0.875124554355916
-0.130040084187320 -0.476372495010115 -0.275853119345317
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
5.42343731853704 -152.494908705902 -100.947918931115
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-123.189915340576 50.9252390337027 17.5683070662403
**************************************************
Configuration num. 298
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.845724376338719E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31695269344350 0.532421202344689 -9.415572366489179E-002
-1.314172968116588E-013 4.38556388084333 -6.614735236337022E-002
-1.412873029202970E-014 -2.323822548416209E-014 5.44500061710627
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.07560451942519 0.870331605662658 0.282363212670712
4.05372079019046 3.13513341706400 1.41115876859527
1.70712725199479 0.402653698164260 3.10241357115423
3.99819751261155 3.18172255868756 4.31657931195675
3.26540509650185 2.15221355124961 0.194825866088430
1.12315978795694 1.43829613930894 1.63815380610089
2.64469155695889 4.15674259561698 1.47952050974806
0.472940017616568 3.36913009614529 0.246396312735504
3.52183406234672 2.36733564835911 2.83679302315236
1.12261347750387 1.45654368655493 4.39058924577362
2.67635729226776 4.25061392502689 4.45351960648122
0.505795930515801 3.68647965723539 3.01188574323077
3.01926577321017 1.24360666001779 2.84551331998439
==================================================
Total energy (eV)
--------------------------------------------------
-89.9064937679127
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.381166328204142 0.912884927802844 1.88747382506311
0.944054466853971 -0.177641364718856 1.97309134155206
-0.904421397772211 0.782606656147428 -1.56761467449945
2.10159543613804 -1.03028049769298 -1.45214489467898
-0.670815143785202 -1.48826110043410 -0.447936004746189
0.131746088860510 -0.134588003494555 -0.745445346627795
-4.020558436230215E-002 0.728632573032674 -0.442407110915529
0.556219421058034 1.72966681469910 -0.100215289194205
-0.884332413800752 0.642730880430536 1.67709126397879
-0.361036223763356 -0.130846113950975 0.226321542389539
-0.195819790389871 -0.937174575605386 -1.42924931783237
-0.666628156434381 -1.42586302872072 0.114161067063137
0.285718773801675 0.544400186216900 0.308618519153203
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
32.3965973682065 -59.6940737883244 -55.2966810288382
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-101.545068226287 51.0897525472044 28.9734947566271
**************************************************
Configuration num. 299
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.845724376338719E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.32584786935491 0.508662120302861 -7.809082389471438E-002
-1.313905942012729E-013 4.37479977349594 -5.341742739481411E-002
-1.388752745473228E-014 -2.362257507354176E-014 5.43443046402859
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.12558545708840 0.852937717540555 0.357076833512450
4.09805510796583 3.15421906805503 1.47246105956757
1.67387024239593 0.467425007726980 3.07304377569821
4.04990994078568 3.11272499456680 4.29098083299990
3.31820866101802 2.03672691177271 0.155020102417299
1.23903815530425 1.46347516044425 1.67775105301338
2.67056096705378 4.11083293794340 1.44927660230055
0.547820555966528 3.41479861732044 0.276011302656946
3.56997863659867 2.27333461454685 2.85181925060291
1.08110632788662 1.38315122890882 4.42762524530783
2.65158602094546 4.14000089414027 4.37509076605702
0.608314220832801 3.51999429149980 3.04341519289912
3.07907817349823 1.19638888945008 3.06834921109881
==================================================
Total energy (eV)
--------------------------------------------------
-90.0158871494373
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.274569339249208 -0.577437176658725 -1.95328005085192
1.05576980953712 -0.615551225227381 0.360960758900601
-0.408133539264377 -1.39825562554298 0.101868709309518
1.57582518372027 0.143728915565450 0.680939042630081
0.315675945086778 0.514469361492584 0.834546489982243
-1.21584144265215 7.470285435870548E-002 -0.550602427597181
0.512638378064808 0.272365490606228 0.870561252379308
-1.29283789828546 -0.250557500033931 -0.437895408965757
-0.494006875831883 0.888270529381718 0.646049648070123
0.380583540294318 6.973260328437472E-002 0.347853315914355
0.550642759551785 -0.132041460631558 0.563443054151789
-0.666312518167380 0.900804664683081 -1.00139917537727
-4.614339171574145E-002 0.103707925873244 -0.460762383260415
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
0.416371972275861 -91.9274055741497 -81.3394223410212
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-108.572005940563 15.2744846145553 -10.6829825228675
**************************************************
Configuration num. 300
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.845724376338719E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.33344155491808 0.478400579712054 -7.453310190502326E-002
-1.332059484430869E-013 4.36483219441760 -4.749777674581333E-002
-1.380965055248186E-014 -2.457595520077230E-014 5.42790591826578
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.14232013136725 0.830682997580868 0.312592904855872
4.14120475774807 3.09841626117375 1.46805213630235
1.59714544434740 0.390439718072035 3.06031615871353
4.16506946803056 3.09679826036541 4.35509673350636
3.40201165545395 2.00798937499770 0.253108365183552
1.23428968303343 1.46478082129933 1.66522774037645
2.73305522437160 4.10213750216318 1.40921381303140
0.477534496387461 3.50949140706547 0.283110585444920
3.61032319847253 2.23746129619923 2.95760759388935
1.08216555440418 1.35460371547482 4.52469252276926
2.67854600301266 4.10332193140840 4.36801078885581
0.537160110842053 3.50171063005985 2.94897451940766
2.92234918061248 1.33866249971979 2.84973780123416
==================================================
Total energy (eV)
--------------------------------------------------
-90.0832232280541
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.990895975628082 -0.830092056888875 0.103868651031161
-0.333811229223494 -0.772035024508079 1.29879642981146
1.76806490599724 0.309421003356605 6.278624763199503E-002
-1.20968853384327 -0.269758404802952 -0.370580060889812
-0.739419155703706 0.272377601200649 -6.516959062063277E-002
-1.11706349869126 5.419132725912656E-002 -1.07664683080430
-0.530440312523403 6.612632392242838E-002 1.52237839828413
0.619679592032644 -0.575536800737586 -0.575530446215795
-0.305662887509614 0.301665842096967 -0.859235507670889
0.534960977324104 0.386192245037428 -1.41234176566687
5.959948194328687E-002 0.180188509293009 -4.089316745726021E-002
0.244343758828044 0.896199072175653 0.717655678822366
4.363803537639122E-002 -1.029184611203891E-002 0.684409406715640
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
38.5464193465029 -93.4740413535712 -32.4979188284846
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-60.0057660545722 27.7186066271644 5.96391048118744
**************************************************
Configuration num. 301
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.845724376338719E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.34650719263992 0.442016270447156 -6.784390804181459E-002
-1.315494168311286E-013 4.35276361648452 -3.877732673563651E-002
-1.395730301070177E-014 -2.249726019017436E-014 5.41574005586254
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.16579275113790 0.822117920774248 0.301292124851986
4.15408476755372 3.06769444129467 1.50279184932500
1.67192125479260 0.349535412919469 3.00271026102164
4.09525239408232 3.04754329050982 4.36742536539988
3.36812438196383 1.92319124692752 0.361433805516967
1.09194254868883 1.39674981257969 1.55004157810101
2.75212021362572 4.09934849828759 1.47389094503068
0.481457369981247 3.44657926140730 0.288951852980081
3.71104964276908 2.16068501493673 2.95205237963738
1.21475910611800 1.44893251610630 4.40938591050298
2.73684134996291 4.10451833827488 4.37238686215374
0.540569215690055 3.53781824134109 3.02186610347621
2.86398760455920 1.43110886155889 2.95053088286440
==================================================
Total energy (eV)
--------------------------------------------------
-90.1321683992414
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.35374443383086 -0.850679905338189 -0.256694022077739
0.228524264823418 -0.967834289291547 1.20424418958089
0.517055855695129 1.34738311699826 7.526696805493630E-003
1.60449778621635 -0.509998305151841 -0.156325278721005
0.739271473253707 2.17021651312664 -1.59946104404522
1.63262171384776 -0.822399800345554 0.324729884904779
-0.946361490406028 -0.232839874515626 1.24916201312532
0.230349347468524 1.875033564923628E-002 -0.412127337030953
-1.31501911796799 0.874547203312242 0.199455306536742
-0.486664815846742 -0.477005398341803 0.326250379265073
-0.544615187602882 -0.315684456249859 -0.216417901405348
-0.144704862733984 -9.674529529400056E-002 -0.564521084895736
-0.153085578571533 -0.140213735132538 -0.104627421953984
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
76.2762189524096 -66.9017344373313 -25.3827495162068
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.12364918850960 29.3853774175748 21.7518074854161
**************************************************
Configuration num. 302
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.834995766597998E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.29254671501946 0.506269145258628 9.117737073292792E-002
-6.677923188828070E-014 4.34704189694344 0.127338478602633
-1.001904904208658E-014 -2.502307277775239E-014 5.36745791055014
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.29197898485322 0.536898838430395 0.394860943092808
4.25847706527368 2.77751387068278 1.73956612645399
1.84984848025920 4.50051729388430 3.24477884053872
2.076233575882265E-003 2.33061506300626 4.46638098701444
3.52830197478389 1.81439072708348 0.454875818293517
1.32904862093928 1.18220330388049 1.63780018668282
2.89471064179552 3.90491726610378 1.81470272817096
0.762908768965407 3.15453846483564 0.441012539293468
3.70975143258976 1.97570386876232 3.22549219820862
1.30950754981949 1.09383514413983 4.55086577408195
2.76378643982254 3.85744841230644 4.63610418559481
0.715316759686819 3.33202829385754 3.16733383393566
3.06569304425862 1.26199572084112 2.99427673606993
==================================================
Total energy (eV)
--------------------------------------------------
-89.7011135971829
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.455170674619993 -4.843422375694027E-002 1.20983862537762
0.684549803350258 1.15237711595112 0.351698136372161
0.311088470153136 -2.256614021800807E-002 -0.349633826690532
0.639919285112127 1.00142173053299 1.65136613524615
-1.36869638477091 -0.776256202635721 0.150663852294928
-0.561508094578124 -0.556292519797942 1.49178677226313
0.280511647331199 -0.817528835931403 -0.208078907173975
-1.63202333438569 8.819269394349408E-002 -0.406840946015015
2.61410272460625 3.47430074224662 -1.16156738348693
-1.21331487368632 1.68986979387905 -1.82729849852831
2.91576954154300 -1.22027711222612 -0.737995317604946
-0.868634966238375 -1.54233794033823 -0.251278785304309
-2.28907765713360 -2.44305763328507 8.936839085670481E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
130.059065671332 16.0507586309151 90.9766492381183
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-81.5080704272329 -25.2955411609148 -21.8237997404791
**************************************************
Configuration num. 303
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.834995766597998E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.29537394688127 0.512386289381632 0.110449787962854
-6.765076114868153E-014 4.35181179654107 0.128512262178333
-1.081318915504434E-014 -2.380383428084955E-014 5.39831136969483
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.30251018621887 0.512476831926756 0.333719662329519
4.23557949140331 2.82299784566894 1.78432115254364
1.83926421123728 4.41747897813727 3.21442234481520
4.21602686908906 2.81890204851099 4.62561779268115
3.42321680578502 1.78592486126973 0.397408128040416
1.38488709252960 1.10331446215826 1.67968200537959
2.93832138657283 3.92353813035952 1.70008679171946
0.733093026609177 3.04504460655196 0.419170885505322
3.58344397391227 2.05933566947852 3.18886158345368
1.31699063124824 1.13061934306656 4.48310772908049
2.98793595533014 4.00780991885477 4.62698336537174
0.757045761244480 3.17589368810233 3.12525542753582
3.07168313098108 0.996855346699237 2.88611468541949
==================================================
Total energy (eV)
--------------------------------------------------
-89.8466384767075
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.823426388378900 1.55002023997780 1.33194255455186
1.14743963926470 -1.24225307134729 0.569042846536305
4.702568733141236E-002 1.09360820903931 -0.578074026024293
1.44781365801611 -1.16921711276198 -0.576085458204529
0.715192320403209 0.840973308313346 0.746577188071382
-2.66960617142285 7.088565296669708E-002 0.559321858305003
-4.595279065138127E-002 -1.48008805419776 0.861690673703618
0.374447518358925 1.25408809372492 -0.698799772693285
0.265883952120140 0.437132970095410 -0.676180713437659
-0.749452808421200 -1.04852250855459 -1.24168080853021
-0.537915192971417 -1.53776132201014 -1.20676646066053
0.484144617276726 0.829063702068264 0.131094910493137
0.361918188538401 0.381805712079430 0.780536350739670
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
78.7416661456426 33.0534964307064 31.2463954104875
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-114.010642654485 -41.3913525125047 -53.2274043473180
**************************************************
Configuration num. 304
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.834995766597998E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.29940668356580 0.512262490158235 0.120343919499903
-6.584013748715635E-014 4.35387899573186 0.112691878565412
-1.132144777684138E-014 -2.359142893294953E-014 5.41987528669327
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.25626090133551 0.558335656265898 0.328979861340274
2.653945577629885E-002 2.33266940286949 1.69800224257988
1.97929719464641 4.46028795117343 3.05125481982581
2.227049266624767E-002 2.37583342007866 4.49959574746347
3.44886734052164 1.83192683838980 0.544606798121958
1.28868970522511 1.12383959832153 1.72806034838256
2.88707103150679 3.84506375615675 1.70704906343251
0.808754422422432 3.20804817328072 0.393654355385251
3.52376610893280 2.23233987772404 3.15243977844630
1.14569264173220 0.981885974308061 4.32113215469508
2.92016769389315 3.94720155508904 4.63332015003473
0.758157883713013 3.23527564468687 3.06843715362221
3.02912496049070 1.23648485254186 3.02445416993499
==================================================
Total energy (eV)
--------------------------------------------------
-89.6897967607588
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.161437050144998 -3.039108726520730E-002 -0.207163030718950
8.483708392215529E-002 0.547050195330792 -0.940034358481071
-1.76131000948314 -1.56238089142077 1.94632696171741
-0.224730697943555 -0.654173017934800 -0.642045234886021
0.217957198737539 -5.794636390858425E-003 -1.63247375178196
-0.246379873407919 -0.266594371935428 -1.88119494487829
-0.378591964659649 1.58430689603728 -0.740291680085405
-1.24767670218454 -1.71579084326599 -9.369218540535311E-002
0.239900200878396 -0.272241522321163 1.60288889198605
1.07412308015018 1.43422726132204 2.37212196926193
0.528269775030361 7.718707742236369E-002 -0.445774048404337
1.39536338419986 1.06307457437783 0.327454231922880
0.475294926750257 -0.217328457477655 0.330801898663776
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-15.4845899162232 -30.5175938250440 -32.7515747802218
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-131.890822346475 -57.1546252167681 -68.1044348999689
**************************************************
Configuration num. 305
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.834995766597998E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.29496504141429 0.497549576096206 0.105238486728130
-6.455155122595574E-014 4.35754265251541 9.155838016850605E-002
-1.139589793468169E-014 -2.514931227363525E-014 5.43005399734336
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.26009786873871 0.532944590735192 0.345105900117243
2.092058219627315E-002 2.27147080175958 1.65467332999427
1.96411310330080 4.41791048178136 3.09785013252474
7.644693800880770E-002 2.29002280384464 4.50884510390326
3.46283824131705 1.85590889105693 0.397145608980594
1.31817004273411 1.10197759307380 1.60113145844244
2.85997971250072 3.85868026477914 1.64496818153704
0.717762397438425 3.13619830941237 0.372792864653283
3.55922116262758 2.25563930002790 3.25145207469436
1.28433271643141 1.06227178208332 4.45592517199122
2.88531072432868 3.88990080806675 4.66494805933320
0.849339948972302 3.25114450244768 3.01353269728322
3.25054367796841 1.01252457797889 3.26088903821879
==================================================
Total energy (eV)
--------------------------------------------------
-89.9264762685011
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.41823451331336 7.553078553030219E-002 -1.02414403712489
-0.761091417606396 1.18343501191722 -0.159934650576214
1.24185593971588 0.690564187506504 0.565353276121386
-1.04071225873439 1.22914992307500 0.124680675141675
-0.432672402368922 -1.57308723638044 0.823858952696606
-1.17130776345412 0.186173352148591 2.24230882514451
0.893166989054409 5.227712464098494E-002 1.35843946155734
0.545416787996321 0.327135239506769 -7.243645189695386E-002
8.059178367009488E-002 -2.30054245305824 -2.08961466598550
-0.144101692748275 0.285599715485870 -0.938956589627706
0.624837805484095 0.148372731234063 -1.22394576093636
-1.02777882497192 -0.751767491479947 0.916096691181895
-0.247677465309110 0.414514626149579 -0.524463282461095
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
40.5093285582559 11.9355127967342 -17.6381933110401
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-108.667522450259 -18.6119298309247 -56.4454930928045
**************************************************
Configuration num. 306
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.834995766597998E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.27211591178292 0.339816518208292 -5.053052727259313E-002
-5.226621288698351E-014 4.34561722898516 -0.123087708512263
-1.154425611944094E-014 -2.667307404977453E-014 5.34926145738942
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.38511904248096 0.368073592479546 0.203849923673230
0.112304856826143 2.30818329472241 1.36551720437750
1.92848306285597 4.44313365446306 2.69968708896159
8.589434952771016E-002 2.22222366517389 4.20342348992301
3.41122572708350 1.72816233824828 0.184243192128115
1.31118941792023 1.03301277909024 1.51853379643657
3.03514135607677 3.86749922461325 1.38724857213551
0.801948930865674 3.16096189263881 0.106430016790566
3.73358522578194 1.94919693512760 2.74026013290406
1.32774109012989 1.02286200242575 4.25692610744267
2.98243850697039 3.62310625960160 4.17940462813873
0.900136324939112 3.16913793970057 2.85170385993464
3.12168472864126 0.936329705683326 3.11172520480766
==================================================
Total energy (eV)
--------------------------------------------------
-89.8704565763851
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.959146419721723 -0.411448910612843 -1.02670511889985
-0.689570276093425 0.444341030242179 2.68781680114088
-0.103539873944147 -1.61639083527398 1.15624558096850
0.161140731605073 2.03199391768605 -0.367346943423537
1.30538597209136 -0.555803822245859 -0.856908126476682
1.10719913317041 -0.482737095120593 -1.49316184745638
-0.350817777387786 -0.365103497661967 0.145673832786885
0.515517722975480 -0.670130435179167 0.429366572601063
-1.14192981802018 -1.09079864916743 4.666041443505208E-002
0.341152455587990 -0.859277699935569 0.473903330626956
-1.15743736050454 2.60182791963156 0.629796685562479
0.180107760883921 0.509002642825938 -1.36360058874272
0.770746254792743 0.461724266490417 -0.466201903366323
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
102.206357379826 26.2391545362149 92.5153752747933
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.08705816121611 46.9652111162507 5.71365130080177
**************************************************
Configuration num. 307
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.779109857977615E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.25543114995822 0.294740468619871 -1.681793973835072E-002
-5.749681592847258E-014 4.41961764830997 -0.155741442634126
-1.181637314735060E-014 -2.387202104889022E-014 5.30743589204742
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.30213037284581 0.245164136414702 0.209078533448833
0.101858816521546 2.29283351548440 1.37849707635256
1.94393209085733 4.47174127902585 2.62916062836997
0.139901355281040 2.32161721893579 4.13739454957351
3.42748189209361 1.62701643979454 0.235284167598646
1.37072433537598 0.994390958718528 1.50311378902752
3.09178858880097 3.85366265958953 1.37969133854805
1.03745824316072 3.02538230473100 0.123257479276706
3.66539342620429 1.95972423448705 2.77986522768545
1.38340394564765 0.971848116982787 4.20618164798931
3.15293340998114 3.82347257285133 4.25797932941628
0.896622247898107 3.22452284627520 2.71986597350600
3.23798763615223 0.902352197100531 3.14903600296024
==================================================
Total energy (eV)
--------------------------------------------------
-89.8579919152003
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.544940763335768 1.10874010902339 0.781721132064332
-0.497623186132948 -2.256768036431522E-002 0.228653092195277
1.43670893328419 -0.166109345504056 1.06838156793117
6.669424322266779E-002 0.503466369528609 1.09251868615121
1.73346203462835 1.13555845131865 -0.980948081558656
-0.357999395826260 -0.423391973258632 -0.499023302548398
-0.776391385396944 0.191002211493190 -0.184270435458047
-1.00258493404182 0.540828846201402 3.945809328432940E-003
-0.492840410984856 -0.520294113700334 0.578179527056518
-1.14402752275436 -0.297939395697975 -0.299659867354364
-8.445125194105322E-003 -1.05587332534965 -1.61710576801336
0.665182764589780 -0.523388364695589 0.601886449024641
-0.181027327270187 -0.507672895332698 -0.770777006738512
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
21.3867708111475 -44.0328668214881 168.964821170063
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-18.3526983677248 77.7182698765105 -13.1018790638302
**************************************************
Configuration num. 308
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.779109857977615E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28878342039425 0.215687949000035 -2.703525487998185E-003
-6.029224500852270E-014 4.50293142795187 -0.114764228722418
-1.177192911384940E-014 -2.412483635936675E-014 5.32282344891989
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.34148930230599 0.339438906027557 0.203685106413120
5.273885445447459E-002 2.30122427138196 1.48259502847337
2.13714663400648 4.39418743595746 2.67933273037154
0.207140593694949 2.41206219062017 4.17734465614806
3.60995211265405 1.56159443111551 0.219766301840385
1.32257120982647 0.852688079416799 1.53217275114284
3.04641603887186 3.79839074669478 1.38275545453040
1.03682827099941 3.03391407269363 0.262004342642619
3.63539826161565 1.95683078169397 2.87547503403790
1.42777511220115 0.982609615435872 4.17632980833856
3.16749564700366 3.90671905220207 4.30148364605910
1.00145272209956 3.13999311481856 2.87020666305965
3.49864284224890 0.823275988898462 3.07585618416266
==================================================
Total energy (eV)
--------------------------------------------------
-89.7043186721944
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
7.548207661058653E-002 0.241243058956295 0.177440830101277
1.50438213468229 0.495328013630658 -1.78797342483994
-1.12172790142973 0.934180943958587 1.90485648017986
9.202549084087965E-002 -0.351118526294053 2.94909150694884
-0.763324545935734 0.860439096625127 8.922071943021419E-002
0.866349805197660 9.358614648295466E-002 0.199074397494554
1.09014070731334 -0.352793975999507 -0.257094732317673
-1.45551182941158 -7.686343338754266E-002 -1.10141334957031
-0.634569010830928 0.105560156758908 0.507747021946112
-0.177228375717367 -0.707613884179592 0.198119901898285
0.307072961954330 -1.78937664661882 -1.30233777209474
1.03551871487467 1.39380439974085 -1.04016716276663
-0.791108812336875 -0.869533232048097 -0.533857017286551
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-74.1421657627746 -137.274280053425 60.4966770621812
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
57.6132908604420 67.3874226165559 -32.0034659699374
**************************************************
Configuration num. 309
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.779109857977615E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28922911974899 0.221909234818922 -1.817947433948693E-002
-6.042336829048053E-014 4.46167718145712 -4.436261506701616E-002
-1.187916979582192E-014 -2.522777481947784E-014 5.30875534391597
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.42301403304753 0.259964710238699 0.167599135157483
0.247030738603299 2.29711576724110 1.48155100314808
2.13984733775487 4.39990309071584 2.78120496139151
0.187776072143289 2.33439263115147 4.22252702192927
3.46980197305228 1.71304835186203 0.107615637821538
1.39387293543451 0.888525266024811 1.46275190987075
3.22255650655735 3.90774003677963 1.48916658312828
0.853078934093082 3.14963058781910 0.156971770207454
3.73523171895181 1.97950352725461 2.76387849312905
1.42077677865981 0.869630221112481 4.15197691689545
3.08364454909594 3.69680134781591 4.32597845040567
1.02280850835304 3.20089566256240 2.82863299922342
3.36535519787620 0.898114196639616 3.08018055415129
==================================================
Total energy (eV)
--------------------------------------------------
-89.6978310851832
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.218095059454413 1.22099580358396 1.05735181043742
-0.440600941916291 0.640668063264126 -1.70304256987103
0.475376464608344 0.322842180271840 0.451556999878069
-1.12639027268926 -0.604234595214842 -1.16204525721456
1.22397147207541 -1.56689219548364 1.10750133976856
0.259412365579349 0.525337258512145 7.289093363897975E-002
-1.30807569628049 -0.107680486507838 -0.933818719616037
2.57938425226507 2.578116639657024E-002 1.32552928892012
-0.897630560805688 -0.810092068790229 1.85088501831131
-0.967934545162853 1.12082161925607 0.798667289022782
-0.113977333153219 0.699729890933282 -2.34059733731794
0.349376876125495 -0.813778819191687 -6.749351006406223E-002
-0.256962508102363 -0.579776097315375 -0.453449266583148
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
4.77495897373271 -48.6322328953753 96.1263831256888
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
79.4185865101899 23.8195916288243 -32.2887202652770
**************************************************
Configuration num. 310
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.779109857977615E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.42113434857042 0.332182231202023 -0.104403597312378
-2.543313415319326E-014 4.29297579224424 -6.909096070509842E-002
-1.783660684155255E-014 -4.016973103730165E-014 5.44993584687842
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.39447515452512 0.361945150902890 0.149808307834886
0.108396102017492 2.29963166188617 1.48616099446557
2.11698589084987 4.29487705017073 2.74748069939461
0.154996694413525 2.20282766430571 4.35984348952751
3.76609572673880 1.56523222828184 7.764580406549206E-002
1.46278262241159 0.995397271122436 1.46578648488072
3.07594709024532 3.72361169546576 1.35941664722638
0.798980960528625 3.13621257614387 0.216871815572502
4.00726349305717 1.83264033524777 2.71318082097195
1.45854161447622 1.07056017083197 4.43789202327332
3.01072143192703 3.65812655150818 4.18739587940716
0.841198797006901 3.24504287538202 2.91418544946672
3.03194185752769 1.42469844302122 3.01747583854759
==================================================
Total energy (eV)
--------------------------------------------------
-90.0698775049491
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.772388143544718 0.178571324279473 -0.227601509926776
0.570468451653083 -3.630235498928358E-002 -0.842309162509342
-0.121514996561943 0.750881690133894 0.945425274885118
-0.195396199407374 0.885812833305340 -0.417319639657425
-1.14083745357625 0.440059061151288 0.265359812484709
8.915090924870647E-002 0.899498877039118 5.080153209057178E-002
0.447993194730242 -0.894689502044370 0.798844536799956
0.224182854473183 3.826048811903712E-002 -0.982540088020760
-0.447087172103035 -0.790962381029724 2.81139683943830
-0.629487460016391 0.368289789464928 -1.68317606916869
1.00776313642902 -0.511527718087948 0.390887390336978
0.476897927888383 -0.389542558886697 -0.479969642856575
-0.989444743667488 -0.962139876594692 -0.631250551718323
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-26.1792042237882 -64.0319470902665 -47.0555107335491
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-16.2479984373793 -1.20563039238683 4.50245801133183
**************************************************
Configuration num. 311
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.779109857977615E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.43188975545564 0.234063445303971 -0.137112816114560
-1.966452840544897E-014 4.29878849244471 -6.924622233971701E-002
-1.710383089105240E-014 -4.303443447646107E-014 5.44646566716690
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.43851703999464 0.302762725018214 0.112971796476262
0.173465511606445 2.25031665606261 1.38740914546307
2.10665951218434 4.21484721131545 2.79057837376193
0.132469534343889 2.17579639776338 4.28118664134751
3.70404968835190 1.58343951993893 3.793907289921802E-002
1.46493693976688 1.01226802449218 1.34806421477871
3.10889419468699 3.66191092981990 1.25439413810425
0.929819041443995 3.08454639077389 4.604027855420349E-002
4.06331847658457 1.58259526988395 2.70999678626985
1.44529423306072 0.914778381522809 4.33035806934437
3.17721219208002 3.70323570299497 4.12513716443355
0.982684344229230 3.02197717618277 2.80927834948752
3.12147840048507 0.990053835887297 2.69849485339239
==================================================
Total energy (eV)
--------------------------------------------------
-90.0789359356336
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.297110805191215 0.288481854160015 -0.626466201338322
0.208213125682378 -0.315309370446065 0.587139322770719
-1.04114712475010 -6.840715381763841E-002 0.182317084992913
0.413014141768350 0.282451648393250 -0.371111056137551
-0.178969971856617 -0.303649237807570 -0.547154661035726
0.316980906842578 -0.582046567002739 0.572513761960160
1.28212180291072 -1.21243934556846 1.71485164988373
-0.792612608682453 -0.459879559045105 0.667224021883220
-1.234210588858834E-002 1.67687078674634 -0.307458173368245
-9.213775321462336E-002 0.282291526572316 -1.31440868851093
0.280772519600059 -1.30546005329025 -0.243412846344002
-0.416871200580831 0.622569541028094 -0.296796179949584
0.295261678072820 1.06778165219459 -1.116588600653134E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-72.6452332787944 -51.2623725648507 -69.1335835063346
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
70.8367851597386 32.6854602067523 61.5724379280339
**************************************************
Configuration num. 312
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.733332017674374E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.33119218292418 0.252957798322876 -1.727368465094613E-003
-4.172067434435445E-014 4.25278062152040 2.411725864854207E-002
-1.847578110272258E-014 -4.738442513347669E-014 5.32484421545331
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.54433327658273 0.256676533407214 0.211627006688991
0.359117729886401 2.09140498956484 1.48592976419511
2.31608618451375 3.96408430231318 2.86763380562201
0.341725907469616 2.08397451032229 4.27594708028878
3.76479308866378 1.38735007678393 0.153814547878929
1.49284541703050 0.727667141554198 1.43532833017105
3.34929202628168 3.48306621222190 1.51772138684489
1.10318421718555 2.81557613724216 0.268544451652377
3.95229106945184 1.60134603100996 2.83102121166413
1.52239302277501 0.788906795982144 4.24355243723306
3.28918533518044 3.44382101606301 4.21524639096357
1.08342607625939 2.95408785779528 2.85395034148387
2.95283514194744 1.36185052963572 2.77810018971578
==================================================
Total energy (eV)
--------------------------------------------------
-89.8370735264348
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.147898847031473 -1.57003558093252 -1.00935482180698
-1.36541013697533 -1.74991678267547 1.27307193353420
1.32300552573815 2.89080235233218 0.127841362636749
-0.798132947608618 -1.07298958162822 -1.02973538931995
7.516763410316310E-002 0.871581243731644 0.642800018081766
0.566419198582119 0.330408840340741 4.545581872895009E-002
-1.57308204112254 0.775861650922534 -0.828063180542577
1.14849762488828 1.72736361553863 -2.29219657954970
1.83820016406758 0.143558937422911 0.603929828615593
0.759859832346969 -0.387532511470296 0.575007768622315
-0.650195865742040 0.880918677793161 1.04426788211239
-0.168144542441901 -1.66628880021441 0.668440687121461
-1.33835476475917 -1.18368353267335 0.179581241558329
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
146.533494433527 126.211158339361 205.262463681900
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
95.5080134162511 -20.9069267599169 -35.1644867638988
**************************************************
Configuration num. 313
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.733332017674374E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.32018513511223 0.278213254277882 2.703267888095632E-002
-2.432691119318156E-014 4.25224184401739 1.792302210883696E-002
-1.889561243575009E-014 -4.719070406945189E-014 5.34984584547231
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.57766180125245 0.173394097994914 0.152078214744675
0.425919121652878 2.00378959456236 1.48397905358135
2.27128921754875 4.01107064429502 2.82170734866417
0.232929301779315 2.06266375089277 4.24251618234651
3.89794307174481 1.38646607617602 0.217669884611451
1.59806178326810 0.700741248047048 1.43341800779482
3.25000593603177 3.54279400278432 1.44376180287805
1.17405595589008 2.84741194030845 0.162480254478347
4.01689504171629 1.57807588143165 2.85297221566067
1.60149147762742 0.799382391668861 4.23454091653142
3.23482550272967 3.54173821285462 4.27458561156178
1.16931978868809 2.84384810226723 2.89819893211359
3.03169959192449 0.925660871157584 3.06640149952141
==================================================
Total energy (eV)
--------------------------------------------------
-89.7729376798247
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.924494271301379 0.437662121071333 0.254422070989970
-0.371266870791137 0.640424642934004 -1.21427625953178
-0.833980729139255 -0.111019630403241 -0.245293936336936
2.33839422508790 5.324541372145708E-002 0.754962517160605
-1.93449366316068 0.137699463985319 -0.413208233465629
-0.671869474488063 1.47246512739685 0.762083556163695
2.06298867560471 -2.08934561256792 1.42532621059493
-1.36322372544330 -0.349530185653106 0.447440028571909
-9.139231157007610E-002 0.588618704966936 0.533005731218600
-0.465170189714341 7.684300336790506E-002 0.263756571383739
2.18168338784615 -2.39437098218503 -1.26919511157736
-0.696204358171153 -5.907387262614220E-002 -0.776682113211230
0.745268425174138 1.59810254664507 -0.513307651986633
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
144.734017498064 169.037376201311 100.645706413201
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
36.7245564175814 4.20529849991793 -34.7789141812876
**************************************************
Configuration num. 314
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.733332017674374E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31898768244380 0.298022722048567 9.018307937914563E-002
-2.648441751698404E-014 4.24818641982228 -1.446064346133765E-002
-1.853774759058153E-014 -4.881096842605249E-014 5.38839263814921
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.67724487033949 4.33675357749436 0.131405523295000
0.293332149381663 2.01523360352186 1.48347734214717
2.25890181673793 4.09957983295484 2.78015599558242
0.415361517569180 2.01482502170035 4.22947239412355
3.67434909169160 1.47038115565931 0.146869653717885
1.55101965851313 0.644860724100854 1.29107348614685
3.37816737210559 3.51411811992272 1.50523437737019
1.02761183935737 2.89161256137245 0.202443617636058
4.14488637397053 1.39125935383536 2.93204919229074
1.59963808390757 0.726834898868499 4.25228962006619
3.30258709713745 3.57015580305054 4.14479273768482
1.23366001182774 2.81877259036505 2.81995843317398
2.85099039483019 1.35990067344090 2.69890987012409
==================================================
Total energy (eV)
--------------------------------------------------
-89.9216780084212
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.65190214582109 1.11258290327342 -0.958338974336599
1.67968876645030 -1.07551960822068 -1.44171883709648
0.357907680848140 1.65831007282230 0.576349499565423
-0.715424407289587 -0.500853347835807 0.108619323283581
1.39817026619475 0.495642031937910 0.790680322556799
-0.298694113122909 0.838604945077163 1.23603300836239
-1.29021086842034 2.749298398982196E-002 0.819059092494135
0.734277965770916 -1.48057224745412 -1.70188504981733
-0.242591975897553 1.67847853287018 -0.350276953513633
-3.319953961264378E-002 0.154625671244019 0.454969675517789
1.26871126566720 -1.89134139015537 4.440983796882721E-002
-0.759357827988857 -0.229554224602527 9.952936694368755E-002
-0.451733423790588 -0.788136926706726 0.321781741768250
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
91.5939642752081 16.9294293595127 2.43075025330031
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.50733307074508 36.5715302337773 -61.6452479938952
**************************************************
Configuration num. 315
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.733332017674374E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.32205672612386 0.305174290664062 0.128067307359054
-4.313620549173827E-014 4.25394197501979 -2.934894029215712E-003
-1.843239931723623E-014 -4.901643242961757E-014 5.38984375243837
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.61907399801108 4.34642201351195 0.187187518531696
0.318429450617534 1.91714950622455 1.37146782981226
2.26042989044714 4.09700231432401 2.89093361117592
0.418142379652861 2.03318349802460 4.10145301228803
3.70023041615153 1.38791472028055 0.194163885088905
1.54664163994296 0.640807769477316 1.41189856478347
3.28640020636969 3.43197481323759 1.58952636992651
1.29526621531461 2.66085949745997 5.431327094076867E-002
4.11270350751666 1.56028642232068 2.91306653380196
1.49319508545200 0.560746234715790 4.31337667041436
3.40358555055600 3.54506708830449 4.28127518907663
1.29631815720029 2.75603241865175 2.86993599229816
2.70632980351774 1.42687288551804 2.92428716344219
==================================================
Total energy (eV)
--------------------------------------------------
-89.8522201773899
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.732978370598395 -0.735817416640744 -7.443970624635657E-002
0.792070751438169 0.671950509052156 -1.75544639363985
1.06443875462182 0.493735647789746 0.233727941397002
-0.451247226921617 -0.569901276208693 2.87250992159077
1.36858486887104 1.30384657762524 0.604948079193376
-0.109726086094597 -0.527152190131305 1.234018929891231E-002
1.09878051451667 0.781689719974084 -0.873162296235573
-2.24865835693602 0.140130345590641 1.66437220632943
-2.06242316515164 -1.68548054694941 0.124671097593284
0.348704388186549 0.451922890005476 -0.373498708021916
0.141850346559401 -0.479263187720554 -1.01085856611619
0.433447598456690 1.14233310944031 -1.36603708913006
0.345521571248309 -0.992509656840790 -5.731547856509588E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
24.5692805706497 52.6051694777215 40.1287375600239
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
9.37725793297619 19.9377127889525 -85.0841020070472
**************************************************
Configuration num. 316
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.733332017674374E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.33354451902390 0.316236978369762 0.106685654454665
-4.969369546756638E-014 4.27903064986903 3.810675676444960E-002
-1.853837117194725E-014 -4.940486524723838E-014 5.38523010158549
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.58624670527370 4.39019850466701 0.145126154164863
0.278552909490389 1.89447477135704 1.28649182452745
2.42036322354340 4.02928802944642 2.87692649828127
0.425908802052733 2.05240358930338 4.18012012936614
3.81680967763750 1.37511461310495 5.43516719221370
1.61545309468359 0.682453661643713 1.44951245122295
3.40152955510919 3.53623038049282 1.51443902196593
1.14325465814267 2.80054903361837 0.131758202889914
4.04830748764392 1.51808130052522 2.92057031853994
1.59797650661915 0.739628647885097 4.34336707761884
3.36338163063819 3.47388052106100 4.26417519105552
1.32730910761545 2.75562882666920 2.92732457156294
3.02303869863889 1.26339922759058 2.97234427147186
==================================================
Total energy (eV)
--------------------------------------------------
-89.9109382851316
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
4.887274893725527E-002 -0.312240682648546 1.39411168011398
1.38431286861886 -1.252021596329329E-002 1.76081225402782
-2.10205914117621 -0.584944037539200 -6.247487344068352E-002
0.324163319049066 -0.846055444717853 -0.755965713098295
-0.487691654559924 0.412714689297082 2.29138504271113
-0.192184655388710 0.144124202946267 -1.22180325230584
0.122897487117219 -1.00145470723184 -0.523593404631912
-3.874894863306956E-002 0.176501443259296 0.724737828389872
1.91905669456875 1.60879802867966 -1.23003875876376
0.158882125565354 -0.610786667892862 -1.34881893028563
0.245656231525533 0.194923963503207 0.188250495514088
-0.121576863250875 1.17566096490585 -1.24449264302001
-1.26113830024466 -0.336008876655732 3.040455617853813E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
52.2890248233194 26.2146522884451 115.668175739295
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-7.69573950274573 5.43993723152701 -45.2832376149470
**************************************************
Configuration num. 317
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.682329847369782E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.38227830071770 0.264609409271061 1.481041736610245E-002
-9.825779540082010E-014 4.35096944651216 6.740964219848561E-002
-1.454109969152867E-014 -5.691946697079532E-014 5.43780361000404
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.80192251020119 4.51592125136307 0.184325797479268
0.512401614014442 2.01349476842116 1.44712959643105
2.44341747042437 4.02789250776640 2.96156024091807
0.516774773960224 2.00153720115027 4.27104369666317
3.98100182380854 1.34412640136368 7.566110487336822E-002
1.74620794193662 0.849415978920821 1.29870150370190
3.32573878837139 3.37248104430087 1.44916495972509
1.11138994153620 2.99593977904317 0.178832768436147
4.32348887517280 1.45328784774001 2.82670303255792
1.80786059563215 0.818496965356704 4.20316444285376
3.38773674591688 3.51015672376458 4.35896205847265
1.19504196053821 2.94898059121956 2.94934799234577
3.39702118575812 1.06159986582230 2.76106551437397
==================================================
Total energy (eV)
--------------------------------------------------
-89.9314057799125
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.59646356857239 -0.933362611139957 0.342417709449442
-0.279589724919119 1.50341184645626 -1.46512607957101
7.299180511389135E-002 0.493438972980868 -0.552983111110805
-0.180904363992544 0.893688240335677 1.21455116882604
1.00162315214257 0.801980244767078 0.407230401990564
1.05831088430245 -0.824411384753552 0.555287634618549
0.472815997984014 0.524623187285142 0.924419138526674
-0.204995143161044 -1.49537210998083 -0.751063872569210
0.812728334253258 1.22957086577831 0.740755159355161
0.237669695246795 -7.293218462504268E-002 1.21894676560988
0.448620413148109 -1.24752692319132 -1.55303742407420
9.060415430456580E-002 0.118587528476015 -0.920526575884468
-1.97210719598782 -1.02973457671572 -0.160996707570715
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
26.5659423417146 -91.2010711069098 -53.4177123217458
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
68.0414994769654 -29.2608427880056 -5.79451365832109
**************************************************
Configuration num. 318
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.682329847369782E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.39017152995142 0.249354260624454 4.883576528090598E-002
-9.815458276777743E-014 4.35746059689173 7.234112811908974E-002
-1.461381653377204E-014 -5.795820625330848E-014 5.43992926974898
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.87832117973776 4.46859420142533 0.268825171491629
0.534278796093557 2.06098314325522 1.49419966156503
2.44374969688876 4.13188071292453 2.88632796592799
0.487391283214867 2.06939696304960 4.27712847058000
4.10723270541913 1.25530652489738 0.236776894965442
1.89774861359291 0.916074680902870 1.54667446776506
3.41237841512943 3.52103095684361 1.56022137706386
1.11057927690751 2.96579788856194 0.184329403363829
4.29569716644473 1.59213956546314 2.90665006816453
1.82737867632879 0.893650300887152 4.41688484498404
3.49334381369468 3.50638210773812 4.28948809776668
1.21444992224943 3.05101466608016 2.83551185681709
3.22622297624769 1.01408921540954 3.13864993784973
==================================================
Total energy (eV)
--------------------------------------------------
-89.8779347441955
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.67403921623950 0.985554038794795 -1.46688772070828
9.675968768754792E-002 0.123210122775453 -1.11033487638112
-7.295417621334328E-002 -0.137719620138434 0.649806821606674
0.509893868759959 0.380271758524449 1.11811978602917
0.252191307993955 1.99980289325522 -0.222216297170261
8.335477262930970E-004 -0.847629604731084 -1.22753339355183
0.284915875080898 -0.950052061064309 0.113235910434655
0.648821267534761 -0.195983547739529 -9.313280342903200E-002
-0.470076435042267 -0.939287204452909 1.07879616964865
0.503382514444718 -0.954275768550719 -0.495798872632050
-1.13757488883830 -0.134678597429781 0.893883244505361
0.531383256609805 1.509432406358925E-002 1.07898679999849
0.561397951215892 0.647024839370181 -0.324442480658341
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-21.7246771227625 -103.801887432962 -87.0194743781888
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
82.5058523714546 -27.9684824303452 -59.0823032434160
**************************************************
Configuration num. 319
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.682329847369782E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.38994558540077 0.260649538291911 5.957096359204900E-002
-9.581897513860870E-014 4.33671418033148 6.451089890583900E-002
-1.467685265944463E-014 -6.307715039985529E-014 5.43835277043563
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.81912345481426 0.182626854082670 0.144695885714514
0.511352582746697 2.10728155379910 1.50211322546396
2.58269538464298 4.03450715025294 2.91554336452820
0.617132768422755 2.05560832466435 4.39665559735682
4.10018583409285 1.42446232771506 0.179869358560856
1.76883703704769 0.833720585803792 1.33354688638393
3.45738019835782 3.45533914584246 1.48506976914210
1.28699956971748 2.95430629592483 0.255603499632050
4.37098068032168 1.56390997379241 2.88117394519510
1.78269450383928 0.835234275266972 4.34399213668189
3.50518239358956 3.48212842889123 4.27530029303466
1.30681404123949 2.98783439920676 2.88386427261991
3.38768839667112 1.21186483759330 2.95413062504782
==================================================
Total energy (eV)
--------------------------------------------------
-89.9069922852509
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.865450332191385 0.194828749941187 -0.156518973204411
1.66277540132645 0.210142426900197 -1.38443545629208
-1.02658533021927 1.29831915715875 -0.678677309076068
-0.460268828932370 0.761152977630751 -2.04831361931214
-1.59425622239127 -0.788216880562710 0.288099082400194
1.57905406835727 -0.695980968309615 1.17781099229948
0.401920148123085 0.501812350139436 0.353399463468612
-0.431775816004435 0.228403133653946 -1.46503394163794
-0.503355134374481 -0.291406127705760 2.38258506235075
1.96277618402942 -1.00842258627174 -0.235132404803702
0.118498904739192 0.355524935268307 1.31552322590811
0.298049583824619 -8.502001620758379E-002 0.781736841814577
-1.09248799580166 -0.725096965312199 -0.333318504050665
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-25.9925993052726 -80.3597300395556 -3.03287693089394
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
39.2498106477416 -45.8673503099545 -61.3401530434001
**************************************************
Configuration num. 320
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.682329847369782E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.39986466734979 0.289483343460709 5.491840316385082E-002
-9.502688892625399E-014 4.32878117964353 3.122336036313150E-002
-1.471270459817144E-014 -6.402820997056278E-014 5.44707431225770
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.82920581163235 4.40687392182138 0.215815081686458
0.582285875978391 2.04022083932520 1.41850683336128
2.58257381220012 4.02489907279926 3.03791017735619
0.558505820675259 2.03084282504261 4.25787867340978
4.09933340869594 1.33464960377150 0.188108934003907
1.84272230854633 0.913883510502860 1.44127192395121
3.50609066654011 3.49990340980330 1.49398763969004
1.22581132490378 2.94337461406014 6.265486879567329E-002
4.27580832309116 1.63034179078295 2.92481166892982
1.99370587163562 0.833209430740992 4.30190797232807
3.59876729691533 3.55659987025620 4.33617478141262
1.36090346104885 3.00897088404629 2.88859131236576
3.07099869037633 1.13549524021345 2.93056115529677
==================================================
Total energy (eV)
--------------------------------------------------
-89.8787279624307
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.258623553618348 1.93873299965459 0.889836718768210
-1.08488748444858 -0.126154036837099 0.143083062740446
0.858876218929203 1.10018386203393 -1.57044503051180
-0.182851850954655 -0.547427871190686 8.284771346572488E-002
0.695044251206047 1.29376563683110 -0.317048223478644
1.14520461717173 -1.63178873189113 -0.947727570490861
2.985727426719734E-002 -0.240711046357804 0.935815055088878
0.887243772224597 1.330344438701611E-002 1.41678656130050
0.426122078767682 1.632837635924280E-002 -0.312076254770739
-1.93265744945743 -5.531390179615698E-003 0.771526615539810
-0.566994210984681 -0.986466093516312 -0.308088603716842
-1.19325565234598 -1.42925991726799 -7.516455941223400E-002
1.14672417239458 0.564138156641837 -0.709379818802723
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-69.2550167564923 -99.7422553577392 -60.0353484347339
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.05704243149762 -0.798289282540058 3.97883255305479
**************************************************
Configuration num. 321
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.682329847369782E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.42261938442465 0.208867379015300 2.055724896146359E-003
-1.248627961304985E-013 4.16252627321394 2.360971681740087E-002
-1.974092450514922E-014 -6.548041074472779E-014 5.36182996033410
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.93991035163505 4.26110497842098 0.350150365089110
0.774111660089180 1.95992303083445 1.60006830572603
2.80533999240075 4.03288144670328 2.94569331825492
0.782557891749121 2.05846961787090 4.33102294102128
4.19752346271486 1.34940898860900 0.284548750113178
2.01586928989047 0.803520848847279 1.52473648446803
3.70917033700759 3.39081126303412 1.68202461739642
1.42015148926121 2.85281309783434 0.361135471276677
0.150479388809869 1.21165205479681 3.01066438219006
2.06077353743613 0.838579679926983 4.43558333871474
3.66115179699346 3.41834602767179 4.36666231733004
1.63922550746613 2.87252944222175 3.03083521000791
2.96401164948886 1.36736641793616 3.02191451583724
==================================================
Total energy (eV)
--------------------------------------------------
-90.0813482728386
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.46961544490966 0.117732683553761 -1.78887848552316
-2.37932471907353 -0.267775169680261 0.615411316774485
0.401792955518561 0.397013930754403 2.26501066455797
-1.47034456835740 -0.890669919978309 1.17243003582727
1.47159935605293 0.656360611927124 0.850320979373520
-4.862995316926271E-002 -0.823118094326635 0.454753864577494
0.364788786156202 3.333591086402463E-002 -0.533532998262091
0.880913035642882 1.12308498765799 -0.979065185678777
-0.103598534434551 -2.604145654822933E-002 -0.771128318898493
-1.20831719186083 -0.134442019675502 0.213099817339311
1.28847120678748 -0.641692088243978 -0.779741803086028
-1.51012321257610 -2.018693013814465E-002 -0.794796362772055
0.829919977520516 0.476192965250166 7.305116468022281E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-13.6635021992833 73.5865139967091 94.5674713616005
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-30.0189363866623 7.64344634566836 -27.6873280963561
**************************************************
Configuration num. 322
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.622455148383615E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.41954243914626 0.227762122615942 2.166699833270425E-003
-1.214612033090255E-013 4.15960807332871 2.489921824905585E-002
-1.986959184220336E-014 -6.531867395249603E-014 5.37647144098359
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.03402249968088 4.31398275319507 0.267559110914055
0.728656856837030 2.00543137692347 1.58526974420739
2.82505907486857 4.03689729895999 3.02041382061961
0.804246420665538 2.03400885970411 4.34406783703084
4.27122059193929 1.37042137452380 0.339488786066291
1.98914300905276 0.837056197066070 1.53373658229800
3.77635567740728 3.35606273222881 1.68583001689034
1.50268068946899 2.93551935418276 0.348719673427812
0.265226310291593 1.19933980355213 2.97590874328378
2.04571727648165 0.849988437006924 4.43396575134805
3.76174777532333 3.37275093288694 4.37847256781855
1.58260685821160 2.88630013439336 3.04034454034541
3.11106484389517 1.42015578577594 2.78014779750707
==================================================
Total energy (eV)
--------------------------------------------------
-90.1043125025931
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.758007112797348 -0.291056444117950 2.41190875212364
0.614986728034853 0.773870798010550 0.337017128992739
-0.575240841923764 0.277112154005377 -0.633806426271898
-0.228750722591013 0.511837662590685 0.999418339116062
0.325689445187540 0.125270620177314 -1.05680664085985
2.16733039142359 -1.66099986548711 -0.871482977733623
-1.33916776997577 1.54808991917434 -0.195417024174382
-0.478994101412415 -0.961760500442993 -1.00700423531669
-2.20970140931616 -1.12102879745533 0.872774727387156
1.38238581693179 -1.10750022982355 -0.115659104491452
-0.459161551477803 0.856729007796387 -0.760991273266784
0.983856706186893 1.57426449034075 -0.430518481366831
0.511335762293053 -0.523047672006443 0.451785132625768
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-42.1673644875410 16.8738457667505 55.1871011425676
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-17.1587101112218 -4.88964764447255 5.06601868974824
**************************************************
Configuration num. 323
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.622455148383615E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.40428905171937 0.238731125583472 -5.560718732482329E-004
-1.153380973762957E-013 4.16822528377464 2.598076850711648E-002
-2.007115918923285E-014 -6.557432085843481E-014 5.41209763832715
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.07491738351993 4.27997304392870 0.290155225583548
0.761954521019573 2.00495837696646 1.58617371504152
2.81737461908070 4.13313050842911 3.03721683309043
0.856436388142430 2.03987192177929 4.40657371387694
4.25570528302855 1.40298473364317 0.350194670559152
2.01887106427653 0.726451677564542 1.57399548040423
3.77762912899401 3.38547923975827 1.68364775973589
1.63542468875923 2.75272412387930 0.333184323644575
0.156846978559910 1.16071063542561 2.92441589528453
2.03793159025243 0.764727272367591 4.44665031699255
3.74619634245043 3.41396898141158 4.40137387096919
1.65644276099910 2.86368569449750 3.04697989323928
3.43053055247863 1.48549656900828 2.91803464047020
==================================================
Total energy (eV)
--------------------------------------------------
-90.0597547685898
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.18247877566393 0.291243802111829 2.14548132859453
1.00577085259717 0.183892387120666 0.582833761874694
-1.46652658882666 -1.42275193100881 -0.855138497013395
-0.588924059550463 -0.303974134438354 -0.773878430261581
0.362667050250779 -0.292972045440291 -1.48878271031956
0.659059335916034 -0.263543880534705 -0.861052846108566
0.283089314175034 0.638620770926139 -0.476313210440825
-0.888151667863628 1.12360135503270 -0.449243780369970
1.89050899230427 1.34115742982333 2.15292925348407
7.596314429045337E-002 -0.371752976413140 0.304772634501641
1.52904953695682 -0.409180965184340 -0.552676550507653
-0.711201179313403 -0.153665396229329 3.184116837253492E-004
-1.02510094329802 -0.361713419213919 0.266262453064693
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-22.2535021468897 58.3905287803161 34.7652575831056
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.31793925948549 -7.88142221208949 -22.6537882610641
**************************************************
Configuration num. 324
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.622455148383615E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.36832661330423 0.318881250423627 -3.498407208240526E-002
-1.220542686269639E-013 4.24837836842829 6.604985837670571E-002
-2.053865366831593E-014 -6.557476643504728E-014 5.45403394026812
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.93772581415898 4.43475892154783 0.174859228019287
0.700172744287159 2.00205650481030 1.57484498644973
2.68555910173637 4.01267418579103 2.85118713088659
0.626844600145696 2.02596958995743 4.43641307313166
4.08664894836707 1.50046577137403 0.164535204615975
1.96608962626767 0.795604969313723 1.50214761264412
3.73716772250664 3.53634886101314 1.53027599410426
1.40936662312040 2.87009500053811 0.190906673650218
5.531992707120022E-002 1.13967353409701 2.86200759039463
1.86706750837940 0.787011722330081 4.36701964079118
3.70287661892342 3.55664377499374 4.19680321096879
1.58606589303113 2.81093576610261 2.99053043852728
3.28029112810783 1.07379018065973 2.99966342561997
==================================================
Total energy (eV)
--------------------------------------------------
-89.9366970844826
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.687931860402404 0.105657259826083 -0.116737714743950
0.372866904699712 0.501918600132419 -0.444368797751258
-1.19000820101684 -0.648666891672531 0.437983036994418
0.680858414065872 -0.778977135301027 -2.94752696516655
0.179368540462600 -0.480479042722100 0.137986953257647
0.442543314239291 -1.05683680219888 -1.76052580469126
-0.941038410524723 8.763072909530313E-002 -0.432992180083117
0.370393569239076 8.510207261595509E-002 1.68301505396563
0.734511933906371 1.84799077662082 1.73249419965709
0.848438194467577 -0.722870201248291 0.809774256999708
1.639830069580266E-002 -0.530960797287043 1.90176924804473
-1.13696464892570 -3.364697843346607E-002 -1.04734471808471
0.291573246858827 1.62056347964201 4.618559199988056E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-24.4297913333874 24.6473612540298 -46.5062970162668
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.24169667535189 -22.9656485943837 -1.36828414678124
**************************************************
Configuration num. 325
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.622455148383615E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.38298003626477 0.279376437385856 1.309498957410260E-002
-6.450079878718341E-014 4.18237015457852 -4.396142848448585E-002
-2.133630482367805E-014 -6.273727638193870E-014 5.49712552372043
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.89916966376656 0.200029147324862 0.488902580931193
0.683111852513451 2.01220471540997 1.79672540699323
2.60992647537245 4.07969072156952 3.18797009087791
0.668154163524085 2.07626446180869 4.64884266153658
4.10894289736003 1.40253343853289 0.379359515075525
1.94458087673230 0.780850852112764 1.68618364613125
3.62109776748650 3.36802840627467 1.80269245603196
1.32524415286326 2.85261277407544 0.473508275111633
0.204193198023907 1.21612304815528 3.21991653511421
1.92576351009888 0.814369126314139 4.65575069137292
3.59063371061687 3.44410701911020 4.53429664960565
1.61410521387181 2.77531380860010 3.18009885383643
3.40136481484425 1.37654122945314 3.36809223495269
==================================================
Total energy (eV)
--------------------------------------------------
-89.9943505531141
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.18134977132154 -1.33031363511184 -1.82174459467016
-0.439456203563494 0.286326075426746 -0.537857304723467
1.05134936820082 0.445856941254903 -0.184739984126749
-0.403761283074479 -0.849914760065186 -0.803265203179826
0.777286406809142 0.136161719376172 1.19506938944665
-0.724758691763887 0.292495547970717 1.34520612013428
-7.431065583594826E-002 1.14567056277521 3.475705540509380E-002
1.03533649949289 0.791209429145399 -0.311014101917719
-2.02171733416531 -0.624278547723717 -0.139894626926218
0.187144523419747 -0.613115536485370 1.18062026025047
0.896843763917491 -0.231593723374430 0.741102283272561
-1.21937530427548 1.52296595027188 7.551849235249616E-002
-0.221114815349306 -0.979989923823986 -0.784509944478701
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
33.3565547117863 54.7242743652650 -54.3845255286322
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
49.5658062357921 35.4560517741710 -27.6689627463297
**************************************************
Configuration num. 326
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.622455148383615E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.40170475117594 0.201441296508050 5.072600425163548E-002
-7.752678353327702E-014 4.22380227429217 1.508977103288311E-002
-2.094226730017596E-014 -6.374787845519942E-014 5.50670627627190
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.84374476275075 4.27979138858227 0.605497459757097
0.641063480548434 1.98672083057454 1.88171485116902
2.54648368342205 3.92201232983840 3.31462054118026
0.555307587225705 1.98776125637639 4.76166055988410
4.11369393850450 1.36419887502129 0.539983261480117
1.84059787668365 0.607824259382799 1.75032371766883
3.66082049715349 3.46230624570042 2.03957192028604
1.41103276398922 2.79262270415816 0.501378535721967
4.38079224645401 1.32901307072063 3.42503366169750
1.83270768033780 0.685405392542540 4.78700799966280
3.55142225114064 3.46595658019784 4.62328438266287
1.40069123505948 2.77991747273376 3.19725435476498
3.25439612597558 1.26604221176050 3.37276491547643
==================================================
Total energy (eV)
--------------------------------------------------
-89.6550041596083
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.303247636488360 -0.286653061040250 -2.44566035732092
-0.504464680503107 -0.894170771040571 -0.461865324711558
0.428047669646688 2.78344330986438 0.215901572556895
0.849719322575197 -0.548193168182345 -1.27830389131006
-1.21214181603937 -0.425473247827492 1.58397063844807
-1.41524912004952 1.87759637210988 1.73530088657493
0.224631175177753 -1.20259240205248 -2.07817798373159
-0.588483830479913 -0.135844990703688 0.819492338473232
0.531623946891021 1.34895790981450 -1.40775087484345
0.149802178878283 0.263884141715314 -2.544476958382499E-002
1.62717882672478 -1.83706981192390 2.26398336478217
0.211935351975116 -0.148459700031001 1.30989972481943
-0.634877684853406 -0.784181611683708 -0.227265724560429
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-25.4990124708438 -7.76918224479113 -75.1470565583111
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
58.5464663180653 21.4527430385049 -36.5943675705899
**************************************************
Configuration num. 327
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.615262410147274E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.41524343907864 0.423856593291529 -0.109202588665717
-1.099358785443902E-013 4.29805610420633 -0.159161715062028
-2.346285806742842E-014 -5.728271905417521E-014 5.40908046761447
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.56728417858795 4.22343146342096 0.379458685758569
0.313727435342963 1.75957691564145 1.72237542460181
2.36061747228240 3.95763341850619 3.01099312412122
0.403844197211322 1.83073611678871 4.61695935973324
3.86021406757767 1.37719985925862 0.367559419906336
1.68546359767072 0.628050840439404 1.79573499831793
3.35092932630319 3.39335739410531 1.76764259828099
1.17507738323962 2.74112712228702 0.453360060468826
4.34016355318312 1.49035832631293 3.05716695859006
1.63432703558144 0.595602317030987 4.64680090707485
3.41103316914054 3.47364542877938 4.44764485907971
1.28041605292395 2.73942971578844 3.10991727778582
3.20112104768615 1.02638198743106 3.28528513381949
==================================================
Total energy (eV)
--------------------------------------------------
-89.7966431367081
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.419902414800561 -0.241227482455473 -1.48903458904789
1.77142327920240 2.37556763970089 0.854839403894267
-0.497088720930210 0.772538607260069 2.33693452670096
0.388870375111136 1.20658923863062 -1.58217207638619
0.419537889309494 -0.142001835659814 0.620073584853674
8.620768025272268E-002 -4.620666161006125E-002 -0.909377750811975
1.24891543361642 -0.197778186204499 -2.20946025319589
-1.07709084784987 -1.02461933859515 0.271514371700658
-2.54729171973338 -0.977297524894079 1.27911051332375
0.248631130281957 -0.182557007221729 0.713739768998934
0.397412724607037 -1.18591656661199 0.146155241113375
-0.806856487724237 -0.116110302878314 0.286402122634146
-4.978620920600594E-002 -0.246848956955431 -0.321592854527980
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-76.0754706533383 -82.1374391114078 -2.41392255890276
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-96.7897956974680 84.7246025217722 8.74111707018431
**************************************************
Configuration num. 328
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.615262410147274E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.40949725116903 0.411662796242552 -7.769544392854533E-002
-1.534675078317865E-013 4.30791173562224 -0.163721403668636
-3.177962821599554E-014 -4.662315709191308E-014 5.41275998078752
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.52586880219125 4.19849118344660 0.350982242342017
0.439869449178571 1.82388250475452 1.72780507026615
2.41046864310713 3.95651023990336 3.06754157025023
0.330904648005960 1.83742773719074 4.57551626836160
3.93648257254085 1.19902583386894 0.458752541180738
1.69411665493369 0.619540613588818 1.74767053498529
3.37810689382288 3.28596015621109 1.63203225689504
1.13394272374372 2.75098994020425 0.437601014553068
4.26280080199470 1.42220261252426 3.12615728313498
1.59356042111505 0.532959201849069 4.69558079619591
3.38361671086350 3.37385826274675 4.50898612416924
1.21352747488735 2.78658658090845 3.08598783350877
3.27522857823573 0.967252966190072 2.94678327966484
==================================================
Total energy (eV)
--------------------------------------------------
-89.8633040287118
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.97381081994283 -0.344516671820922 0.235693346899696
-0.913856643730898 0.102609836103050 0.450885386373019
-1.07596352457451 -0.988471139795757 0.285038944666132
0.792221605889899 -0.252160420109540 1.41831051660812
0.170648184607424 1.49723924082256 -0.391168759479616
5.599146596124652E-002 0.154990057626801 0.880018978095690
-0.721291132486711 0.795120027199943 1.04217962011815
-0.228524023704445 -1.16627476613284 -0.605035381170017
7.317090363707299E-002 0.942090952102677 -1.30110687259635
0.776847403430143 0.757699355578054 -1.55426762866903
-0.294409265706433 -0.681537462055385 -1.45155326200944
-0.354318461894739 -0.836925040435096 0.289151335648750
-0.304217045544092 2.546147812579556E-002 0.713585851941480
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-80.7479420401614 -125.575908313843 4.99601791777794
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-101.093262431949 98.3413897239475 16.9263278181232
**************************************************
Configuration num. 329
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.615262410147274E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.33227750505416 0.292333865154029 5.187246422148063E-002
-1.157056575523763E-013 4.37599840415863 -0.103116748560629
-2.865284361635943E-014 -4.390691252978034E-014 5.36047265601997
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.57412019363813 4.06683895236626 0.431833015359102
0.363837786163409 1.65042593730406 1.77952192313378
2.30143432862060 3.81834856342795 3.16502338077951
0.447902659034292 1.70804246925384 4.59350210585100
3.72273016078413 1.15961641348934 0.659365816073501
1.54733661153907 0.348197737127735 1.73102467757353
3.33341665741727 3.23335197225409 1.78579740227068
1.24414260676503 2.48275803698832 0.500383771998884
4.06107310089469 1.25449780171654 3.26974528072816
1.59480874981331 0.358292510414086 4.57829450660733
3.45019093676461 3.46324221520684 4.51326407235263
1.26462318940947 2.56879297271297 3.21988505974027
2.88793503933330 0.752668291897361 2.93087631515055
==================================================
Total energy (eV)
--------------------------------------------------
-89.8246092515406
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.218586391755470 1.11355145254701 1.32623683673030
-0.247258921529674 0.694144036995584 1.04446875846396
0.928419149735895 -0.527901798948457 -0.645259329083756
-1.26867869861105 -0.237624705133565 -1.15924855346055
0.761093849868302 2.159117641669194E-002 -2.00644374592246
-0.407645414904621 -0.343810918310700 0.323097882192189
0.300618491838058 0.245486148551862 0.571807021315198
-0.603702750505142 0.208311517537453 4.008480255411376E-002
0.102310507254274 0.972740165028220 -7.927060176833943E-002
-0.298571980539754 0.266171323954888 1.26197424531910
0.357774450818632 -2.48885082819043 -0.575165059391394
-0.543831691826327 -1.09377676970786 -0.568719361223981
0.703008642545970 1.16625178559693 0.464387971318012
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-31.7983880653750 -65.9745993438432 12.5093162697389
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-21.1811578035454 97.9847013288465 -18.9767830853117
**************************************************
Configuration num. 330
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.615262410147274E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.26105572505440 0.346288001896379 -1.268842433802979E-002
-6.172156802778709E-014 4.36491655371680 -4.494092008667191E-002
-2.754476095978214E-014 -4.750517034300028E-014 5.45201375867862
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.70861258799468 4.07071069439309 0.430985609284481
0.517916701708625 1.81792868850326 1.85631485129551
2.38135366948848 3.91713386746753 3.08334951754638
0.425537513548017 1.61312967745792 4.73290360910793
3.87768179473026 1.10770509819561 0.557131112202465
1.81412867720023 0.440351987663815 1.81566805745148
3.34878861517956 3.16125572087388 1.79656053244007
1.19053679767369 2.55384873700061 0.483070900440839
4.22253050865260 1.27811195761023 3.28367928164600
1.82454585501367 0.434371103680326 4.59621166803954
3.34648962772746 3.08579896453915 4.65661378240124
1.17546965477039 2.73617740565374 3.17615495373228
3.66502928919123 4.56722858530318 3.34000196722314
==================================================
Total energy (eV)
--------------------------------------------------
-90.0249606845541
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
4.747488274303205E-002 0.628665401777080 -9.388322158160560E-002
-0.373770494661990 -1.51062052643021 0.844627133154345
-2.07585524423951 -2.44243778183796 1.61872852179992
0.571649498857726 0.894636526830328 -0.364736877273779
0.652058872667319 -1.12164640794118 -0.202576926410901
-0.712077457524472 1.24758781799571 -0.812331698715495
-0.145678252455698 5.692638201443971E-002 -0.730932561333208
0.638713243309664 0.177162114498961 0.277799056345492
-0.713957041280542 0.346367879971874 -1.53054049843453
-0.445059291889120 0.539760876618282 1.08974341589263
-6.204812676602393E-002 0.458483112344957 7.145737820265637E-002
1.31296644915719 5.716572403567441E-002 -9.199911975273199E-002
1.34106918561176 0.618550661095077 -6.965644424325453E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
92.0390861113147 -59.8706714661829 -6.59081351496027
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-36.7951396094103 27.3601554952932 15.1107566308605
**************************************************
Configuration num. 331
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.615262410147274E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.27187898444535 0.346896161004729 4.545713939638710E-003
-5.869294880359680E-014 4.35335405096356 -4.927168706374044E-002
-2.745525818824500E-014 -4.783471654153658E-014 5.46737168008032
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.81878897835518 4.12927948845548 0.477731202261539
0.576138703321529 1.71307989363655 1.75504815538650
2.37530000308988 3.76608997260017 3.10609380574363
0.513245066676647 1.68035152358699 4.71887625085096
3.89657232337654 1.10428999633527 0.567872862060899
1.83147260699552 0.471882408976922 1.79417256346132
3.42759820456179 3.18679004599863 1.70610938517339
1.22960111533728 2.59844260548676 0.467285249116881
4.15374408516143 1.27377420930855 3.17332388960328
1.68657116316002 0.338618986619353 4.71318397928217
3.40865968595731 3.11715951906121 4.67866686946627
1.18396247018084 2.65389741801352 3.11417981952023
3.87570734363790 4.62299289544644 3.08890701654939
==================================================
Total energy (eV)
--------------------------------------------------
-90.0024113613040
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.33534220174467 0.466421136482790 -1.79284116908750
-1.06993765947384 -0.397322678648976 1.23442161634109
0.646037294667881 1.00689138219461 1.24585885983344
-0.762367469850388 -0.781654531126261 -2.02985223524639
0.943046823274668 8.167388397653633E-004 -1.01381215788702
-0.225305824628181 -0.154549464587393 0.160254723866263
-0.170415991008385 -0.669175312315429 0.956094536009539
0.532137433741284 -0.948551548391748 0.142858138312860
0.201999451764278 1.21641360264094 0.849127787589598
0.989635205657860 0.900589594503966 -0.537138030839492
-7.245186440970203E-002 0.237905463938102 -0.374895215807860
0.755491890418822 -0.483100960035155 0.773344785396606
-0.421040356226481 -0.399860551478842 0.390229501236590
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
56.3230527148351 -30.5315952789774 15.0050736756412
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
10.2208254692858 8.84148928106753 -25.0031764305171
**************************************************
Configuration num. 332
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.567100193732890E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28556312047345 0.355453063608472 9.924077664360580E-003
-4.623848537960166E-014 4.27486790715921 -4.380593639375263E-002
-2.746510986715837E-014 -4.692958007642477E-014 5.53679857492058
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.64504743700034 4.08465435612334 0.414340911498403
0.449727510194430 1.62305904497721 1.72940802832458
2.46151733867553 3.54580069580906 3.25413028822763
0.442537204094387 1.58983026542698 4.62345305312126
3.85919019030632 1.05800282830497 0.453145139710046
1.65914030044101 0.351148093489072 1.78823173983657
3.33221725110103 3.14668180275996 1.66026461174427
1.20403871023021 2.36042223951100 0.363642902004709
4.07471931428867 1.29013282096139 3.19019134373164
1.60992684540054 0.293672464414993 4.65276240162845
3.35972446231371 3.08243609991679 4.58709114009317
1.17995026596714 2.52188991016088 3.19877639246662
3.27085038736061 0.512918440931289 3.33077986358836
==================================================
Total energy (eV)
--------------------------------------------------
-90.0555318097308
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.745074871877145 0.107426975157228 0.150436021375479
0.142829404995293 -0.285198106524199 -0.164419129428677
-2.62626363871748 0.330891392162491 -2.10569937700013
0.121747873433666 -0.189984240728659 -0.113045081699303
-0.916007199578607 -0.673746410410248 -0.707804684340345
0.266444349418040 0.373146313817009 -0.562498951326372
1.17600677258675 -1.29923780235395 1.56782940371300
0.277319191529363 1.12530945348413 0.880520554754671
-0.491234897045959 0.221027422138384 -0.139879515804139
1.26113114589985 -0.135273745989397 0.387602132007835
0.427989330890148 -0.117251776395106 1.88928172047529
0.809898540785277 -0.360962772155568 -0.499639251260948
0.328701054694488 0.891979180158050 -0.579303188439412
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
75.4699795799888 90.3846503444779 -105.979832181503
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
13.8648398654503 25.7867916058357 -4.81491156862083
**************************************************
Configuration num. 333
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.567100193732890E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28833422300515 0.359119698554336 -1.638773760036774E-002
-4.100723444704776E-014 4.25416273783048 -3.355071662957090E-002
-2.743297505502004E-014 -4.662328893264453E-014 5.52668990972972
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.64476040082093 3.94592448591515 0.355708287673118
0.383452147359429 1.54831315774668 1.75516496619641
2.32058099080188 3.59573995188650 3.08255621489915
0.445860817865563 1.52146033182378 4.69167325424494
3.85583927737640 0.957105787151905 0.463709911956578
1.72070019973833 0.296189843466132 1.74313245438961
3.37862159179030 3.00463906751333 1.77163578691272
1.14498890219907 2.31156910129797 0.454704796156228
4.04408114882060 1.27102614716757 3.21411872428440
1.57428717535536 0.217626097992935 4.62968146663696
3.35116423613563 3.04509009454176 4.58659073619210
1.28258877702234 2.32901382650881 3.16459861082165
3.12900465791997 0.800814711638326 3.50451151699280
==================================================
Total energy (eV)
--------------------------------------------------
-90.1052017680272
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.127028745569058 -0.455712981544976 0.556735362128351
0.929241145730456 -0.715220929868335 0.975733720545320
0.756776507147064 0.121539561991897 0.564018781138712
-0.586100577222344 0.488205905508867 -1.40891183405993
-0.824083531454120 -0.373363865010253 -0.518339075922852
-0.890386361736581 -0.105508704967965 -0.367727818253103
-1.07506571043285 1.49653405679904 -1.01073996703594
1.13597079935503 1.03028153434030 -0.192248136405326
-5.922713776988593E-003 -1.39367603499803 0.405551410992932
0.540374026020967 0.172008315589699 1.24196865833462
0.355777446028346 -0.188906131736668 0.779586286124543
0.247846610005945 0.787641806391942 9.294757271260756E-002
-0.711282986753148 -0.872964013735450 -1.12125483003675
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
100.863142230305 90.5960565187192 -50.9498758522345
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-7.07490201275584 18.5400974586004 -16.1699404698954
**************************************************
Configuration num. 334
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.567100193732890E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37765419769950 0.400872174660582 4.866556773180991E-002
-2.170965826499055E-013 4.38370107140824 2.730341518822388E-002
-4.991811845561774E-014 -2.727751556351177E-014 5.41774780045527
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.76428157833544 4.01306986963109 0.179127806109524
0.367508630894634 1.41578126832840 1.53046553379575
2.31505768952305 3.56573251671412 2.79665767051541
0.398864311699659 1.54845377272036 4.30770689977350
3.98320683845428 0.853354419119658 0.252570637683633
1.77329313991226 0.173732390126358 1.49421395025571
3.28036468993769 2.89388204639773 1.43991261150189
1.02368153644180 2.24750859467323 0.183483488969900
4.09341600908524 1.15898839842846 3.00659170565428
1.75188745156920 4.50271700030268 4.25294200773999
3.38447094889429 2.96963415949075 4.36683047488571
1.20453176619053 2.38786219429104 2.92091225088341
3.64482855048434 4.47630912700791 2.64164075153316
==================================================
Total energy (eV)
--------------------------------------------------
-89.9309508281408
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.434361221738320 -0.288741457659651 -1.16271486166760
0.151184885785931 0.546185800234971 -1.22930870935791
1.76410333719006 0.519367829534093 2.33761314310597
-0.555282462644670 -1.95315136006704 -0.821639830918792
-0.902529501823312 -1.10754455867355 8.881410164935804E-003
-1.71211957140868 1.21879813817688 -0.612974826273090
0.294012925731847 -0.201252163070675 0.226689502413025
2.29548902153862 1.12161330054930 2.24236439131124
0.247731456132044 -0.196587788430102 -1.32985235074954
-0.379108843089624 1.34281872317769 0.513649168567827
-0.475623617883533 0.390878138402012 -0.632960860551240
-0.867099951507233 -0.917833044834236 -0.751997275393092
-0.284974051335599 -0.466424965164938 1.21745342041665
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-18.8153571022874 -27.7995159328818 -74.4058477897432
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.31196918359121 24.2938088494827 5.12167569443784
**************************************************
Configuration num. 335
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.567100193732890E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.33924961731142 0.465297460505807 1.682121625921431E-002
-2.261505500427404E-013 4.39325086194681 3.583345563884865E-002
-4.976950265497396E-014 -3.026468208284214E-014 5.41520396579774
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.74316898349226 3.98456824842584 0.225266471195880
0.394255700235773 1.44396117154790 1.44217044656615
2.30962262230899 3.64492124913162 2.89529511359193
0.499575044718336 1.50994271604649 4.24522830208317
3.93209763360725 0.909811358430617 0.269776820378725
1.65397592673333 4.54599115716784 1.46564104249888
3.37840357896376 3.04078776024637 1.53945065245914
1.17870585959501 2.15616929529149 0.144262072919737
4.27510781546407 1.18571828878036 2.93738878148054
1.84222463971272 0.348406383488035 4.29144837871252
3.35246758240676 2.97769450480036 4.37347270943468
1.22208886332578 2.45455160257456 2.95718862097335
3.31053332429389 0.568881707066790 2.98278134542328
==================================================
Total energy (eV)
--------------------------------------------------
-89.9311619154910
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.584759999102944 1.57501348601366 -0.477439997015995
0.107319032677157 -0.748674682432970 -0.214186159811474
1.44421633353147 1.26645458009420 0.550697109383447
-0.567549704973017 -0.340528978795667 1.05630639591091
-0.994286918956060 -0.946370494641302 -0.791555499389246
1.01557001962188 -0.441155348812142 0.516995066081495
-6.035637492553408E-002 -0.179172918451817 -2.611272635066927E-003
0.743104756313334 3.07173655179027 2.23537918969141
-1.43397736802362 -1.05775690071317 -0.931630290130089
-0.387100051660757 -1.98514731381838 -4.466681592969114E-003
-6.384957891281509E-002 0.759590140378730 -0.686231054228917
-0.299225416642590 -0.408000205684263 -0.911333087025562
-6.284435789222383E-002 -0.587790720568452 -0.337031633890261
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
33.1163965732386 -67.4057405661948 23.7757103395042
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-26.2396436203292 19.5252788693278 9.13616394334874
**************************************************
Configuration num. 336
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.567100193732890E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.20327246978009 0.335337214500029 4.894392852120350E-002
-1.522159553673635E-013 4.42030659327586 -8.942764203028819E-002
-4.882344408894000E-014 -2.901499345691878E-014 5.48833420539147
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.80600830664725 3.79216970797103 0.203967442036489
0.620987479556273 1.36180897866810 1.46896473232834
2.51974814402170 3.48498642349074 2.94491839154710
0.605732793742979 1.31492499975107 4.30296969522795
3.94620469172037 0.724134364676698 0.261589617844969
1.77874513924151 4.45908572552144 1.51696822933161
3.48687777381222 2.90400895682585 1.45972433427516
1.41243735200704 2.13719801847629 0.175225513814627
4.02437978447434 1.07300215038607 2.91221709806998
1.93058692312942 4.52258853204201 4.27469167082179
3.57667472054931 2.89834800954871 4.36854984118608
1.46140409173108 2.33142129949550 3.03244864344015
3.84858610386554 4.29185814838310 2.56518801603695
==================================================
Total energy (eV)
--------------------------------------------------
-89.9154065137559
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.354485733070254 0.675665319168402 -1.39419399698895
-0.261906829817172 2.058696328995960E-002 -7.280644548815829E-003
1.52703738316482 1.82781036542569 0.465975006168284
0.500997627934477 0.820477690217823 0.972169978495986
0.459216539880507 0.354678862239074 -0.504649627676345
0.975558341075545 -0.478071586426881 -0.322980168149871
0.480299093138822 -0.980369455331636 -9.840058613915266E-002
-0.107987309276050 0.143113551839861 0.130167370898273
1.02640695983004 0.469499056535088 0.354788598448054
-0.693112931020278 -0.519376293688912 -0.147816820393508
-1.14353425957229 0.607687275844808 0.652262760337572
-2.21549999080465 -3.06282061537023 -1.27369438126841
-0.198671620462669 0.152030131004445 1.16962733886162
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
16.5916960846591 -79.1841589094538 -104.302266402452
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-15.2111442089682 62.5312829206582 -23.4609877070815
**************************************************
Configuration num. 337
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.481407832223606E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.20843342643059 0.320162174704074 3.185747984737691E-002
-1.574606072185946E-013 4.36399937017901 -0.139049022726917
-4.863731916405371E-014 -2.802213476099030E-014 5.43397118963400
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.93412429506591 3.70484698807366 2.421842084815603E-002
0.561908607535443 1.37484567031079 1.46916269388323
2.43468467505868 3.48205555719317 2.76324717261721
0.704742971553971 1.28368028027710 4.26479872600150
4.09169525828131 0.741153093250246 0.168979233679133
1.98674531588143 4.44228615243955 1.39051479494713
3.50445358983683 2.84711635324443 1.47458939435951
1.48577984751109 2.08327418419785 0.186566784729420
9.370451299090697E-002 0.612786153147690 2.90109129252752
1.92929823324179 4.28979012010790 4.20350760335862
3.53921730252194 2.74291438355031 4.33459360671621
1.51357857780499 2.18228229910269 2.88644101903553
3.82418282130978 4.16181776029330 3.11170953001420
==================================================
Total energy (eV)
--------------------------------------------------
-89.6605440494282
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.36478873924661 1.48806168531877 3.39777130930779
2.36168970146929 -0.598619490690636 -0.762689243988503
1.89463134577914 0.857358607219993 -0.628080929068977
0.957049390814230 1.68578551625038 2.12718643364683
-1.33359372373156 -1.78273994937263 0.592625477043820
-0.620885111842570 -0.140052932747075 -0.102976507106535
1.11721246810899 -0.488037210475872 -0.763684757692903
-0.664985640569006 0.507979365829102 -0.565093417785102
-1.73728041022427 -1.27447180249529 -0.771466376160754
-1.17016577946146 1.75355847221913 -0.374021266820863
1.96023155540217 -1.41694414351606 -1.11981573831245
-1.06848084443679 -0.462640145325225 -0.221842347305213
-0.343544606334769 -0.108930890055840 -0.813604068218661
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
145.488726488450 75.8531761041951 17.5703879092612
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-22.3294740100086 86.6807915066839 -37.6953881986744
**************************************************
Configuration num. 338
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.481407832223606E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28115825223511 0.290700912476143 -9.216515829034784E-002
1.465254747619010E-014 4.34463160053577 -8.529785941606603E-002
-4.083635272242806E-014 -2.867467436997873E-014 5.43767056721873
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.90551229165685 3.66147627452000 9.939150454826871E-002
0.769179570732065 1.41794471914588 1.41855378357877
2.80582835216062 3.58603108906691 2.77706449404907
0.799529795469259 1.42402978008494 4.26219149623378
4.19905533499823 0.801457441067542 -5.936692518250623E-003
2.02604288937112 4.47303536304495 1.37987379982259
3.62289610163326 2.75090809183492 1.30863497069636
1.62333146971248 2.29107498457559 0.141962132651647
0.182698091926780 0.720276429816237 2.82480388884125
2.03951133479984 0.202777112407691 4.19178924484711
3.72498451319261 2.84604515099787 4.22051943934178
1.57477373690826 2.39604120064837 2.85469306276248
3.720786176890926E-002 3.83730265504047 2.95599234089466
==================================================
Total energy (eV)
--------------------------------------------------
-89.9344317361119
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.504399220192593 1.12453672875999 -2.07980455290789
0.605229375313882 0.227000124569540 -0.154899818448453
-1.76808616011074 -0.889194070841143 0.501006831204699
0.194748856231501 0.500052151578505 -0.404988936282030
0.924166339520725 -0.439582743167029 1.17163571558959
1.49261321302830 -0.142175887288352 -0.117252700774679
0.983469914212818 1.09398551376645 0.910503554203508
-1.34209027236843 -0.521506020892969 -0.605075029514753
-1.48288822938252 -0.284260178823363 0.579844328296410
1.82968379243644 -1.48380739858322 0.963328184377457
-0.852328221334805 0.468713386278244 0.356031969120000
0.321930623659355 2.225564774464001E-002 -0.525885526009845
-0.389809467096720 0.307739886988991 -0.590159553286600
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-48.3866293417557 -87.8066289594641 -12.7692555782275
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-54.0987628774036 37.4692655635886 33.9815359713149
**************************************************
Configuration num. 339
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.481407832223606E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31182910554867 0.255409426806801 -2.119789320587105E-002
-3.729035122953391E-013 4.33414083511407 -7.796406545918554E-003
-7.963989272982144E-014 1.066386350895039E-014 5.46445792824305
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.21595779826049 3.70585858968017 0.141667308051060
0.955743844196392 1.31037834019380 1.46814069095089
2.98098193754240 3.42043260336772 2.93887912296528
1.01386835336836 1.34237582350504 4.34599261850657
0.140784718349477 0.317015231893485 0.211616061623870
2.29692375007470 4.22955234941100 1.48834458324443
3.93810052929604 2.64253156881222 1.35436332690997
1.72806576716842 2.13682881127799 0.184393927784917
0.281579042900771 0.719044398684278 2.89207214152580
2.26267827542450 4.36310011705977 4.31713922610433
3.82391352768749 2.73007182211662 4.39946405496871
1.67724202251435 2.30432838818734 2.92525662787484
0.215787217680561 3.97308503498487 2.92769139739867
==================================================
Total energy (eV)
--------------------------------------------------
-89.9528426164347
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.387230818618204 -1.01582484160201 1.92937852767704
0.669971557414842 0.884785461450511 -0.623851543129596
-0.603457780438927 -1.42288593158165 -1.01917505384483
-0.432551224026598 0.628357306732189 -0.186625784930700
0.680324107674248 0.569129098508895 -0.833576987708684
-1.12133299471311 2.44105074481522 0.585036153534222
-1.10952108224838 1.22993142384372 0.940311978732449
0.177658347868987 -0.627870136977182 -0.201987929840141
-0.323391466194582 -1.38065205104059 1.24536523444332
-0.407579933554372 0.999660125296557 -0.665694336809070
1.35043956521718 -1.27252942706687 -1.26638994375800
1.64049327869391 -0.167326194750303 0.270153243243782
-0.893887239134780 -0.890586762335021 -0.172788406395552
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-12.1254240454649 1.82112394959041 -8.35083833805838
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
28.5194007195722 27.3087237770941 -19.1323486474204
**************************************************
Configuration num. 340
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.481407832223606E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.25060065370339 0.267067965070730 0.176927471629440
-4.881019980398996E-013 4.34831686607234 -2.011667244112381E-002
-7.217036892311965E-014 6.127185545241130E-015 5.45673640259940
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.32675139742117 3.73377075690833 0.254627150985022
1.10175384488489 1.48409741167291 1.48886802239362
2.88728382545570 3.44505635982177 3.08310204601452
1.05868769029063 1.30110861035878 4.29800342120101
0.161367283422004 0.413716932167436 3.121529667741560E-002
2.30375064774940 4.36358381239985 1.51147991764010
3.96951053681496 2.75311939190702 1.49553910121062
1.87149207080644 2.26241232233484 0.143074201563316
0.339146477098027 0.676484397539511 2.75867655696323
2.27068518628203 4.43386202605796 4.26910270623505
3.98193193597809 2.87306779367265 4.36103298786389
1.87262884430292 2.15351535649491 2.99967916244588
4.18793738065392 4.25471389750562 2.70199458010149
==================================================
Total energy (eV)
--------------------------------------------------
-89.8130992718293
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.10928483913963 -0.298918227000266 0.114450177564715
0.411076994405720 -1.18989304950524 -0.843876676658252
0.814134672212716 -0.239538788127199 -1.92231976646037
-1.15241881618288 0.675901820136134 -0.154910081150675
0.952354792522095 0.927132044342633 0.322029152544011
-0.594230429833694 0.872251477695826 -0.260100342110190
0.297696769521539 0.230353543853801 6.845817914365079E-002
-0.882085581428602 -1.68531461734841 0.156051346804829
9.492911532840957E-002 0.472846523197492 1.34841762712360
0.500314968629505 -0.235208495841447 1.33969863726040
0.205757053730002 -0.641763291571755 0.920818793423486
0.445789199163974 1.11976986870431 -1.39863442583983
6.075303158056929E-002 -5.096254363629278E-003 0.312825923521353
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
60.6773351483244 6.30463637623267 -11.2023881772038
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.8974182921522 41.2223198396112 -108.119785160730
**************************************************
Configuration num. 341
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.481407832223606E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.35519090372262 0.544890410837564 -1.228653216494181E-002
-8.084781158575473E-013 4.24691978230460 4.285763429002029E-002
-5.863905733808969E-014 -1.143578424581864E-014 5.44978401841432
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.26783470951069 3.83160025174562 9.642950113056167E-002
1.05521134137321 1.38668311622596 1.59118085575485
2.92391565804403 3.43929131913232 2.86309319144847
0.913883147295845 1.22372132878186 4.37500899365089
6.404437787410173E-002 0.348485166712230 0.115742050335566
2.17414616907707 4.27421076391137 1.45986738523592
3.94959592069474 2.84121483111861 1.44287011771383
1.72353199716511 2.16265743557046 0.221951426355493
0.359995796912874 0.522033573384789 2.90936324873953
2.26862824277125 4.32591915082018 4.24516391513643
4.02250968481881 2.99959886533526 4.24186231122407
1.84504224422876 2.18019859927828 2.90071923551018
3.75369439339464 4.65220757774216 2.65550349466386
==================================================
Total energy (eV)
--------------------------------------------------
-90.0298136612460
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.383971198476703 -0.114597784337431 1.59937698225382
-8.494387926196316E-002 -0.612634286034359 -1.24954104685405
-0.571560544752263 -1.53134244464457 -0.399055982193873
0.876539361902146 0.886599363912681 -1.399170903587410E-002
-0.431010716608102 -0.896012102437887 0.264027615395241
0.473535903340243 0.541551339527293 -0.885386505227995
-0.675499290723780 1.22997145223038 0.256126098904957
-0.231287766798626 -1.22076456970056 -1.30659258719831
0.380104545123573 0.612361825958141 -0.209976071772666
-0.749561109381423 0.734496310814016 1.47562290159052
-0.192759329183868 -0.812345336523810 -0.151867974468239
0.128374284234468 0.193190619104056 0.329741866292823
0.681825199900040 0.990725347930986 0.291920251895467
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
27.0603053111555 52.7146402092464 -48.8147148922430
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-118.608458704891 9.33976125272189 17.1057586657278
**************************************************
Configuration num. 342
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.444209274786624E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.36371882756702 0.526500186668434 -9.626820115657311E-003
-8.119978741426382E-013 4.26599663702567 3.258338993964593E-002
-5.853034784191182E-014 -1.172922725314897E-014 5.44398985214881
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.24297662238156 3.84394795303294 0.152908798678763
1.11834589409396 1.38658007557996 1.56492256369408
2.99833257226729 3.45695310971317 2.86491755196815
0.920132075319024 1.27369992977665 4.44044504992525
6.515826001469625E-002 0.361337760581057 0.170062188266714
2.20899914589419 4.35780396659275 1.47234360020254
3.87879873057816 2.94316284763272 1.46876577582748
1.70980474739068 2.16794551168184 0.200485140990683
0.367276227510713 0.689106026346868 2.88089858525444
2.23377742516897 4.49030316748895 4.42181410614020
3.97480202939989 2.96459316068654 4.24436990206036
1.85982640521067 2.32713284113030 2.79247127778316
3.80800110601575 0.596892862931409 2.79322653689703
==================================================
Total energy (eV)
--------------------------------------------------
-89.9659126583324
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.427328674131712 0.840119549063626 0.861475911070535
-1.04855688500606 0.794809057346863 -0.888892512072924
-0.456889223025440 0.966211215781989 -0.414362533281043
-0.283044639796219 0.306858282545217 -1.07747699113054
-0.379672770338756 -0.348238974371131 8.860293657330651E-002
0.280893939533515 0.714845529493486 -0.230758726726099
2.28711229500519 -0.718487117083918 -0.508825260257637
-0.225781893158672 0.762465547389329 -0.477731130556786
0.440234795176711 -0.556267584134801 1.42075361764005
0.831038686969459 -1.58758875480083 -1.52820241460196
-0.458858747545286 0.382586639296652 1.08185697284761
-1.00950482512804 -1.25045588298979 1.51501517714791
-0.415915435254450 -0.290741972374655 0.162938015633389
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
50.5762255524777 79.1842438044296 45.4798940380415
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-112.823293073942 -13.5610775727618 -23.4418115792922
**************************************************
Configuration num. 343
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.444209274786624E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37152857435641 0.491202682000937 -9.943520962547995E-003
-8.037894932274798E-013 4.28836893013720 1.006409801761954E-002
-5.850915210543559E-014 -1.159703052851627E-014 5.43722680222623
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.26344163347310 3.93091461436897 0.141329991239759
1.08475147812672 1.41147734614765 1.45212822480070
2.97011053405020 3.48610090606970 2.82587179052307
0.927106933138584 1.24728937357067 4.39960856773060
4.134929336564942E-002 0.430550866127119 0.223363829022998
2.26443818136612 4.52396682808302 1.44646396138676
3.91669878172597 3.00683104516688 1.39972494529577
1.67137432366458 2.27465879896718 0.139786765676410
0.301853692244840 0.795755348596109 2.94056230081041
2.21358687773791 4.38054108567943 4.40248803871253
4.00040666925221 2.97883682459348 4.31944119829256
1.80595006880836 2.35644178880352 2.82603013377117
3.80015894204429 0.558268309453622 2.78482545121496
==================================================
Total energy (eV)
--------------------------------------------------
-89.9148002877087
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.10204409411800 -0.935453598689332 0.576700782766636
-1.78733475583275 1.83869515713443 1.96145366623945
0.299964341381499 -0.514594960359675 0.798985940415051
0.307263163440005 2.52691891685941 2.681680990009741E-002
0.668410800844783 7.203201897410764E-002 -0.363050355986624
0.120048899840956 -0.814971515921867 0.100268963786566
0.744622190013745 -0.656091163458853 1.19739703877603
0.179551437144361 -1.26945182572676 -4.509337997979552E-002
0.150198403904296 -1.50511168137398 -2.06912305975392
-0.831161646858009 1.20376794037238 -1.89277437434386
-1.06861566555308 0.837212203221630 -0.624857733487972
-0.121036161123403 -0.794548181073912 -0.180586082441319
0.176113484923944 2.327211350416914E-002 0.518499121413141
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
17.7807563130991 44.5824207128366 32.6636591059223
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-87.9837830352272 -2.40755186423812 1.58614227544774
**************************************************
Configuration num. 344
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.444209274786624E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.35033225480695 0.399191973507344 4.126075830984323E-002
-7.444831857005771E-013 4.32494784492682 3.010801160357444E-003
-5.639452481374223E-014 -1.286765317870180E-014 5.35355692075267
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.17637863414419 3.84807457012005 0.218897924078479
0.968828183906590 1.49672044342626 1.54997874885930
2.85784696646398 3.52418980010887 2.84928966269560
0.871180153931347 1.30545397661659 4.32032454506004
5.912401031629164E-002 0.321469430499241 0.180912956472164
2.23142011547505 4.45867052825837 1.44144827357127
3.98456902134051 2.97275974830321 1.46412084536888
1.81426356322523 2.14586928159509 0.239134227976997
0.321309650923177 0.778369201288705 2.89941704971664
2.21795770641934 4.42946087149360 4.27005203585875
3.94212413472911 2.89112803997309 4.29018605042286
1.75156985988464 2.32989092934868 2.85900647933716
3.85134195736937 0.488587853256040 2.74416935311581
==================================================
Total energy (eV)
--------------------------------------------------
-89.9525785694609
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.30761170157482 -0.851290742292763 -1.68053639291515
1.11231316202889 -0.214151700964550 -1.63893520595561
1.02768878036229 3.167667952047763E-002 0.806480035470679
1.60655932814977 1.43180741762651 2.56539439491085
0.801553131092449 1.96038117374169 -1.983282755669941E-002
-1.35683887191110 0.131118847726717 1.55337474918798
-0.950469252721131 -0.485669519839793 0.860085931556679
-1.44301039866366 9.481679300813992E-002 -1.04223197718799
-0.690493761398038 -2.04055900582593 -1.85431092080350
-0.438864543890754 0.156311224891200 -0.397256755801520
-0.949784019413945 0.995095554557670 0.196753207642351
0.641779618108623 -0.198521602686650 0.202160438703068
-0.751840924181530 -1.00773117309789 0.458998168585254
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
21.1960608256297 27.4270591787940 139.716819277832
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-17.4950123505660 15.4553269265613 -28.0636916594194
**************************************************
Configuration num. 345
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.444209274786624E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37517479429905 0.333406276737094 4.851869287474910E-002
-7.465550537159214E-013 4.33984759100137 5.434302103316391E-002
-5.627157537408470E-014 -1.298366548433137E-014 5.33370504672049
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.24324143399653 3.88429549738077 0.222135954205485
1.02696676867646 1.39991264013102 1.55573036034197
2.95947320070431 3.41540882102826 2.92056094813227
0.907538815531646 1.39758664624220 4.30119475197476
5.629649973867553E-002 0.461810620518386 0.129995323948797
2.18950550025763 4.45655518813656 1.51005047013896
3.97254945735531 2.86349365520032 1.45415546187746
1.71491680674014 2.24661596841994 0.295728102001798
0.206385442908368 0.744883286919620 2.84431845273158
2.25012783958937 4.42902898167356 4.30439564036089
3.92730324688587 2.89734787635599 4.29528635737474
1.85096774730894 2.16344646777362 2.89549512165276
3.94465953904894 4.39090958178333 2.86319007435655
==================================================
Total energy (eV)
--------------------------------------------------
-90.0784931556104
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.229129599003812 -0.410678825234461 1.17638400918983
-0.672783625740273 0.136731428841857 -1.34069415027129
-2.87453528742815 -1.95078643060169 -0.694665916915998
0.831763368951258 -0.174064207279365 -0.168540873928117
0.119962164403097 -0.216862991815814 0.664546049926330
1.21243666524333 -1.27388330763098 0.646442261605099
-1.14669244760302 0.972532233188756 0.974358380117384
-7.751700425898098E-002 -0.667459166656105 -2.11013412722720
0.383842762141662 -6.622281924746405E-002 1.08517569248494
-0.724901292938526 0.225077068431804 -0.912530493235658
0.547520083058642 -0.170104475355892 0.146330870055911
4.511614274219986E-002 1.39732472229668 0.775331885042562
2.10424109322371 2.21071223147235 -0.237405635624131
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-29.0509498409266 27.4101280486392 49.8652557413481
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
34.4603353807659 -34.7429481843453 -37.4047040330814
**************************************************
Configuration num. 346
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.444209274786624E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37895663720440 0.206580104000689 7.533865715517887E-002
-9.346710797954787E-013 4.37550640292499 8.567554733676508E-002
-3.819505390992438E-014 -3.149096444840465E-014 5.33518800271380
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.19151283592353 3.81392869041916 0.259936312265006
0.940569692689494 1.36415301891462 1.44337012433579
2.87492438049393 3.46220571336749 2.88556965502826
0.899740987534897 1.48781193223036 4.23507401659961
4.748700270332419E-002 0.561041612982815 0.118758763495528
2.18089573781073 0.108892035794462 1.43737805719402
3.83687567807834 2.81976647791263 1.56031768764881
1.72962192051449 2.20593176724917 0.210825611536039
0.253381231860403 0.761567157663649 2.85121920769468
2.31283366423920 4.46089297510455 4.25616958927801
4.01193064554603 2.78000530119742 4.36802953125224
1.76750463227009 2.24937284061332 2.88670094413679
4.11741476643381 4.28943898727975 3.25891027642831
==================================================
Total energy (eV)
--------------------------------------------------
-90.0569135990231
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.774940286351158 -0.723064550235186 -0.553640920125789
-0.244786273744329 0.681310216819338 0.428861560609182
-8.521702275201698E-002 -3.833198344269526E-003 4.193929022153180E-002
1.22534277801401 -0.517416556354704 -0.358144974570202
-0.154785687812462 -1.70601691422900 1.01063925963121
0.905178902251756 -0.905508343329319 0.560613846705371
0.655844043065747 0.502638381610096 -0.918272512276987
0.156402205663757 0.489990627849902 -5.499726102914255E-002
-0.469899150477246 -0.758514871355665 -5.528721785690748E-002
-0.983739531256677 -8.623787922528571E-002 0.678771161952690
-2.32149115668614 2.23106046798144 0.353476099206067
0.145726850259295 0.662781770192017 -0.160557200220851
0.359621068167351 0.159747292136091 -0.971038659479030
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-29.8992317334827 -16.4284737044260 48.5675627292173
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
57.6076428851856 -39.3502045847621 -43.0680767708026
**************************************************
Configuration num. 347
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.445087146728922E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.27831777435845 0.311782155652116 9.632270375030837E-002
-1.113722355219148E-012 4.37044074731721 1.671949764106019E-002
-2.030514599113974E-014 -4.675171332851357E-014 5.36273150243063
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.24509717112106 3.99043451773270 0.107288578476463
0.958569449541358 1.45878974012988 1.37058077893805
2.85643234094907 3.57558492412035 2.76998411107597
0.964708253293596 1.58217966067856 4.18049741630092
0.116167655960181 0.582897235525886 5.30094609793344
2.13708959828800 0.187306389541926 1.45805971185457
3.83181427637836 3.00244127140532 1.38166253402229
1.73754552258094 2.35426971699900 0.149542574346446
0.226981863619714 0.822838942645591 2.72722293272329
2.16396972045619 0.200229325468790 4.14827384997780
4.02867333574749 3.11657775757408 4.24421167226854
1.76536958675574 2.38755173474345 2.81263880795949
4.09953520802297 4.44127212908732 3.06497516589717
==================================================
Total energy (eV)
--------------------------------------------------
-90.0197093759230
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.51384066680835 0.154848951308694 5.582852361267902E-002
-3.002705429516450E-002 0.954682316263106 -0.200693012427682
-0.433296465694836 1.05722329830855 -7.960677533827305E-002
0.706416598834487 -0.708944171798877 -1.38606012186305
-0.741807507778749 0.335896118201960 2.34234513756719
1.50796600124671 -0.153417400426963 -1.40799520084400
0.724330240266183 -0.186587610225761 0.277374352419302
7.427998619077436E-002 -0.864876062163887 -0.507129433267697
-0.190447879462025 1.26704543272914 1.11066233171988
1.22133774327848 -0.318583969914699 0.482295086794757
-1.42021361190388 -1.01997209709598 0.347283498555902
-0.199473992633631 -0.821856565726864 -0.159628693275469
0.282329121097104 0.292025783933935 -0.878159571223678
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
60.2491817643461 14.7035826994383 55.5091876704269
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
26.3991750398956 -11.2195848594500 -70.6392478283981
**************************************************
Configuration num. 348
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.445087146728922E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.26640461581910 0.315855871019538 9.322333690847080E-002
-1.109155984702765E-012 4.36178640069115 -5.963229979497633E-002
-2.048953728713320E-014 -4.718956899636530E-014 5.38520779431712
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.31646362592294 3.86200874375300 0.100245084135206
0.987569003112878 1.48989180347707 1.37351108982309
2.91830576259130 3.60149607785571 2.71255197498730
1.00448240737722 1.52164233174160 4.13834160558587
0.144442985814907 0.548090064084842 9.864180712009014E-002
2.24634838566719 0.237758563227679 1.49103869826082
3.97338940030685 3.02812398606448 1.32924442352496
1.85725358689565 2.20828991474512 3.401766657849691E-002
0.129375633861885 0.947808033940328 2.72744826145524
2.17433288983567 4.49037811640542 4.18432067673542
3.93415526327804 3.00665229669231 4.14505172708906
1.81900106146700 2.30725914547693 2.62908889940862
3.96573836597983 4.64891899175120 2.66705325337935
==================================================
Total energy (eV)
--------------------------------------------------
-89.6844067885709
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.60233328179795 2.54227111426025 -1.96889441830139
0.822662721100857 -0.351103267905147 -1.88207811585841
-2.49270728272475 -1.58092247655557 1.36621235185937
0.200842994671806 -1.13880734073560 -4.624734844042900E-002
-0.372396864391547 0.219359831409953 -0.545858022553279
0.182938804283038 -1.65415795513501 -1.14690539136492
0.285154356487296 -0.711779747951816 0.908487038470335
-0.617345363095152 1.04527086247355 0.513046966649391
1.71195677725413 0.785846092057390 0.686699970520129
0.698144467238938 -0.425888390882632 -1.53586578100114
0.606070669807449 0.242595697827126 1.12426813095232
1.03983828466224 1.56450907728629 2.14780954125218
0.563762689708726 -0.554284440150352 0.381058396521807
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
17.8021585216402 81.9514836434234 46.2167497756421
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
13.0162875732770 44.5696560787226 -46.8856361286340
**************************************************
Configuration num. 349
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.445087146728922E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.25817751078648 0.328189830043635 0.100384469446153
-1.104903076372259E-012 4.36267688705033 -8.531951457711798E-002
-2.019722879283736E-014 -5.009136252425402E-014 5.41362943486924
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.19680537576825 3.88354481470573 5.738561949494619E-002
1.07047121757155 1.50545065253165 1.37087810670625
2.99094853792047 3.63230920050419 2.73002373515379
1.03509908596033 1.44688589773227 4.22523269174385
7.915818955918384E-002 0.570586912406564 4.791561496038127E-002
2.20365833138775 4.43222004400063 1.30203249840648
3.95674698265299 3.01580103707650 1.40674014883499
1.96864914970209 2.22358598099399 4.518803538166138E-002
0.313086802389953 0.888497047619419 2.75885585196953
2.23422516504641 4.44408186328976 4.01206220535441
3.97138260165706 3.00965186297691 4.31658873668873
1.86206875722109 2.31448626824698 2.82301913912971
4.01635054986393 4.59949199808108 2.77669660455297
==================================================
Total energy (eV)
--------------------------------------------------
-89.7527305682038
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.459497163565807 -7.194466794909371E-002 -0.495001076200935
-0.130519914026205 0.212344240992233 0.409624815639414
-3.17568256763137 -4.38829339826140 0.397578074903202
-0.125214724542255 0.613362724468307 -1.36662714901352
1.32333353465938 0.300544611616727 0.264724628362109
-0.679291349408124 1.21264537363281 0.546395189771010
0.983568319350656 -0.224751756759908 -0.732836460758747
-2.10861043167499 -0.795001510474348 0.881692591444192
1.947491938494410E-002 0.355648826005668 0.212679230249977
-0.895204102832248 1.52156729289184 2.61154370259037
1.34309332066881 -0.554521194315301 -1.60744789194467
1.38869321966120 0.896789481997856 -1.21030438161263
1.59096169580730 0.929832985539655 9.238610962522317E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
29.5624468029060 26.1314806210954 2.86789502956337
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-17.4874214573356 81.5956489957312 -78.5604297183884
**************************************************
Configuration num. 350
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.445087146728922E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.25761771267953 0.363017563786445 8.003478989106337E-002
-1.117159770175067E-012 4.44482999577965 -1.068882263187598E-003
-2.024024555632867E-014 -4.704696582256199E-014 5.40893897926779
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.42837641020314 4.08517861574076 5.46076727147614
1.18809308441257 1.66780401279781 1.28584999237922
3.04255433264578 3.83623972790826 2.79052859298125
1.19893757368560 1.67910092718629 4.11807375516926
0.232304949600073 0.726796659590071 2.178618099359673E-002
2.31707204377520 0.202500998993723 1.39156715843319
4.14220016022476 3.22961343629929 1.38501886302124
1.99190317449542 2.39060163351518 3.773128079988011E-002
0.529252800035952 1.07238172304098 2.70713002978719
2.38734759426885 0.295349810690645 4.18020304738672
4.17967852724053 3.23951003732180 4.23107779611096
2.08679349537021 2.46630651208638 2.70549425948751
6.236916129834504E-002 0.148307554640242 2.43653865812461
==================================================
Total energy (eV)
--------------------------------------------------
-90.0706895080225
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.421393461429186 1.58852810085852 1.75485029581441
7.100333419421674E-002 -0.400560190213089 0.406021342252728
0.673413717588085 -0.198793264793310 -0.813792257971841
0.280060823918107 -0.540990517605528 0.630646645372985
0.484251790377535 -0.122089058557863 -0.201082104385093
0.365790620235650 0.579334545387393 -1.24290284838676
-1.266641963379687E-002 0.140878042725998 -0.850760294784083
0.688279256437970 0.662295946127823 -0.801109430534745
-1.37097705927946 -1.03404658090863 3.417860653825042E-002
0.159008952082619 -0.622616005977812 -0.284288810806156
-0.427117096411355 0.217497614845398 -0.793390786023463
0.558856533755171 0.949889714030526 1.07884579806866
-1.05270301193282 -1.23469874412735 1.07898745701047
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
6.90116091484465 -73.2218513197700 15.3868931296794
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-17.5150503270085 20.4136327750943 -44.0437320863819
**************************************************
Configuration num. 351
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.445087146728922E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31540034993287 0.381647959498422 1.064406030958348E-002
-1.120954273171319E-012 4.41428206901572 5.326726676704871E-002
-1.988256980871341E-014 -4.934343441852642E-014 5.35545106283272
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.40128929884574 4.13840030428219 9.545410330968503E-002
1.12572308430320 1.62459117518122 1.43672835844577
3.06736663961175 3.79521277687022 2.76342416489254
1.09522013826534 1.67791140937820 4.19580733681443
0.345643324595899 0.655901778999530 5.159556200791485E-002
2.33991936622469 0.388907896431656 1.38999941230787
3.92329066145589 3.04417805929256 1.27200836292382
1.80826927613134 2.53430263707720 9.382065829726730E-002
0.353551588550177 0.917157440294935 2.81746609181623
2.47655045843785 0.489744778123017 4.08889368890659
4.02589973955630 3.26141509974367 4.20076458353918
1.81762384952902 2.70611312923273 2.75956696725161
0.326698912578073 3.86827391175657 2.73493255709815
==================================================
Total energy (eV)
--------------------------------------------------
-89.8931941635624
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.989910679637142 2.24494735142884 0.336875304791395
-0.867874234084632 0.503210365499698 -0.892091749639572
0.278065676895648 1.45336714714777 9.435157005700064E-002
-7.127897288081363E-002 -0.770443481602601 -1.00187598967125
-1.14593891590041 -0.628275570428214 0.878067062881046
2.36040407634631 -0.750098186062814 0.226125128817299
8.821012501915018E-002 0.660964854547390 1.18548435848092
5.044823962573504E-002 -0.194020605088150 0.592133398982145
0.831920623815648 0.971760663884766 -0.470122736144969
0.138973614648565 -0.837356380846540 -0.332004593864363
0.205104761533051 -2.01418622466021 -0.650615020479707
-0.121027326962416 -1.45206372352150 0.347992971684014
-0.739690098843754 0.808217339055966 -0.311928514932713
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-67.2231389644872 -162.253608782450 1.61110436017007
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-75.3895393971723 4.51695402574400 -3.22540965326181
**************************************************
Configuration num. 352
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.448527757628800E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.33465151172384 0.380150687050877 1.446501981246308E-002
-1.121116725459155E-012 4.40722053451394 8.333955452035000E-002
-1.986868467114266E-014 -4.950761828427240E-014 5.34359892928780
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.38281139726608 4.20192328839867 0.103568936357995
1.09619107580354 1.66572620780489 1.34969343611964
3.04370562111881 3.73738091917927 2.74548206912710
1.05437977417470 1.75013798999409 4.18901157708543
0.322941850352109 0.640879373722516 9.383283060314061E-002
2.45169893796435 0.381429071424181 1.29706517829184
3.96761761182080 3.10094101837700 1.37770798362829
1.84814155201656 2.59924202066656 0.140269869285706
0.518896499805762 0.958678705059490 2.74927216001204
2.55574418987803 0.416163799990112 4.04689449663051
4.04019905935063 3.15424950283830 4.17627269493719
1.71253802944259 2.68325661183374 2.79257887331904
4.04156412001301 0.368272303621298 2.73856473750528
==================================================
Total energy (eV)
--------------------------------------------------
-89.9013058347105
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.878122964428178 -0.739456282485090 2.917375440352806E-002
0.259826180314695 -1.455516220323591E-002 1.07731349511822
-1.89954883073759 -0.946049879189219 0.279299065293861
1.24971629973727 -1.12707678487894 -1.45668195459665
0.235782212628007 0.619999120447971 -0.574798350450970
-0.840137646294480 1.01160987256764 0.821317371658432
0.159121958006013 0.277210487532092 -0.587012531574255
-1.03947059406072 -1.51825357404484 -0.899301894514675
-0.806579243315722 -1.57822900653342 0.715044280679721
-1.98398265682554 1.23793148291209 0.462508693845102
-1.00777022046465 0.236293591019415 0.614825981653692
2.85002170136642 0.965698898348726 -0.290132679632294
1.93302206518825 1.61099510486047 -0.194262697736794
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
39.7972935823832 -97.0367343197164 13.2989158855573
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-45.9689564633237 -28.3646558932508 -11.4798362017345
**************************************************
Configuration num. 353
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.448527757628800E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.33582267443833 0.408878741099386 7.209786038665046E-002
-1.166287019417606E-012 4.35070469581076 5.054127490509227E-002
-1.041712300921047E-014 -5.450427496087619E-014 5.38145785179896
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.30667982260695 4.15469612055320 0.203087551144416
1.10612382978243 1.51800867304634 1.27774093783272
3.06972449911353 3.55034503853116 2.86658079045377
1.16107307721708 1.56412941781291 4.13868297086634
0.148244269135857 0.719746159949103 0.111958973846043
2.25655980884745 4.55946188672460 1.42885072892933
3.94932345422795 3.11878952571601 1.37537930142152
1.89002246766737 2.40813940104064 6.575472027571214E-002
0.343669391268347 0.892841406179448 2.76383947384975
2.36242181587364 0.279798150433595 4.20924083538715
4.11042064878916 3.19168775187817 4.20875891197967
1.91165478834383 2.37992489822919 2.76925635372524
3.63849971837304 0.802664565403538 2.63704969950836
==================================================
Total energy (eV)
--------------------------------------------------
-89.9516606401171
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.61423814260360 -1.03121858360517 -1.58345083609161
-0.947011441223977 0.621455665855884 2.39218763722741
0.800995809273181 1.65157607255353 -0.372628458586328
-1.50580514772097 0.297788871393124 -0.207633975832176
-0.174608249389326 -1.46728829298597 -1.29221300621121
-1.14997552571699 1.28833858325884 -0.477751550448878
1.82229460132961 -0.259079050735820 1.13145400388483
-0.695217039151775 -0.917743140300076 -2.590405958170688E-002
0.390188113465537 -0.249000290319564 -0.735451382389142
-1.00542451594812 0.262735052182035 -5.654497828824009E-002
-0.184483252011961 0.214737706543776 0.489697220150332
0.641211138855752 0.405328412141231 4.750509918066136E-002
0.427348415599126 -0.833923178679649 0.686344522224561
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
11.5490334018249 -26.9143777549328 39.3583216749351
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-65.2002565020078 5.31953942065739 -22.4890357361835
**************************************************
Configuration num. 354
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, contin
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.448527757628800E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.35001270030619 0.373684038213881 -3.829942927794061E-002
-1.151181789181141E-012 4.38441092126820 3.357526001789284E-002
-1.028710060986336E-014 -5.395015253201554E-014 5.29395135248325
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.56905062057043 4.05473588767216 0.135494097894491
1.16368046434240 1.53098636379387 1.34360978010971
3.08841900017367 3.56369695943449 2.75259128844054
1.16786412177391 1.43721933499691 4.13955040285072
0.298263254820943 0.608336757089255 0.118157517162460
2.51618339121619 0.240628173187171 1.41690188486815
4.17503566557585 3.08189776109770 1.34233573643810
1.91485841797452 2.27651104975855 7.026460893443737E-002
0.474810367752151 0.816419583195909 2.80564847232064
2.47350423988199 0.218593781635125 4.12249305429125
4.11708044757143 3.01594867661383 4.08495186194110
2.02685277156367 2.37463379857305 2.77168310130701
4.22106113536236 4.50598219425230 2.52906684475747
==================================================
Total energy (eV)
--------------------------------------------------
-90.0845288038840
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.76380106932177 0.193243927541969 -1.93655359252103
0.703148930417941 -0.418785850232672 2.70210402803623
0.229638032280084 1.25120903578626 1.34518720939310
0.951208707927785 1.19580226119786 -0.633902831106269
-0.222214533413248 -1.27967049664896 0.373848880239568
-0.950456416376629 -0.111152008969451 -1.02974342714125
0.410574928194668 -1.40428500348281 -0.155533343586627
0.523861901260797 0.888231456847331 0.673757028141360
-0.203293933479940 -0.402089406169395 -2.71834887720407
0.371212871129484 -0.596233394946958 -7.773682721654909E-002
0.415970100610348 0.710722351449118 1.32742381484925
-1.34285295046948 -0.913388891482503 -0.894352929231469
0.838207106885594 0.878637494464306 1.02491149340278
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
34.4780744301652 45.7640516484909 94.7400900085390
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
46.3640073918109 8.80839931324025 32.5378933218335