Files
lammps/examples/reax/dump.reax.tatb
athomps 883b5ae3a7 Added fix write/reax/bonds and reordered TATB atoms
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2793 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2009-04-30 17:01:34 +00:00

787 lines
23 KiB
Plaintext

ITEM: TIMESTEP
0
ITEM: NUMBER OF ATOMS
384
ITEM: BOX BOUNDS xy xz yz
-12.0786 13.624 -5.75316
0 24.5406 -6.32547
0 15.1826 7.42573
ITEM: ATOMS id type x y z
1 1 -1.54861 11.2503 5.49299
2 1 -1.07764 10.6586 4.23736
3 1 -1.00861 11.4731 3.03061
4 1 -1.46778 12.86 3.04
5 1 -2.01189 13.4374 4.28107
6 1 -2.02233 12.6342 5.51085
7 2 -0.73103 8.7755 5.26339
8 2 -0.19413 8.98399 3.21664
9 2 -0.98832 13.0996 0.98046
10 2 -1.8501 14.7821 2.00945
11 2 -2.92995 14.2964 6.58777
12 2 -2.59566 12.4231 7.59092
13 4 -1.49808 10.4824 6.73385
14 4 -0.69448 9.36219 4.20529
15 4 -0.518 10.8756 1.77786
16 4 -1.4131 13.605 1.92669
17 4 -2.54205 14.7821 4.28105
18 4 -2.48495 13.164 6.65589
19 3 -1.91867 11.0253 7.85252
20 3 -1.0628 9.24479 6.72301
21 3 -0.12257 9.63028 1.76565
22 3 -0.48743 11.6095 0.69872
23 3 -2.53256 15.5141 3.17907
24 3 -3.02427 15.2963 5.39167
25 1 -0.08296 17.3553 4.93569
26 1 -0.553926 17.947 6.19132
27 1 -0.622966 17.1324 7.39807
28 1 -0.16379 15.7456 7.38868
29 1 0.38033 15.1682 6.14761
30 1 0.39076 15.9713 4.91783
31 2 4.85261 2.71515 5.16529
32 2 -1.43745 19.6216 7.21204
33 2 -0.643256 15.5059 9.44822
34 2 0.21854 13.8235 8.41923
35 2 1.29838 14.3091 3.84092
36 2 0.9641 16.1825 2.83776
37 4 -0.13348 18.1231 3.69483
38 4 -0.937086 19.2434 6.22339
39 4 -1.11357 17.7299 8.65082
40 4 -0.21847 15.0006 8.50199
41 4 0.91048 13.8235 6.14763
42 4 0.85339 15.4415 3.77279
43 3 0.28711 17.5803 2.57616
44 3 5.1844 2.24586 3.70568
45 3 -1.50901 18.9753 8.66303
46 3 -1.14415 16.996 9.72995
47 3 0.90099 13.0914 7.2496
48 3 1.3927 13.3093 5.03702
49 1 5.26339 11.2503 5.49299
50 1 5.73436 10.6586 4.23736
51 1 5.80339 11.4731 3.03061
52 1 5.34422 12.86 3.04
53 1 4.80011 13.4374 4.28107
54 1 4.78967 12.6342 5.51085
55 2 6.08097 8.7755 5.26339
56 2 6.61787 8.98399 3.21664
57 2 5.82368 13.0996 0.98046
58 2 4.9619 14.7821 2.00945
59 2 3.88205 14.2964 6.58777
60 2 4.21634 12.4231 7.59092
61 4 5.31392 10.4824 6.73385
62 4 6.11752 9.36219 4.20529
63 4 6.294 10.8756 1.77786
64 4 5.3989 13.605 1.92669
65 4 4.26995 14.7821 4.28105
66 4 4.32705 13.164 6.65589
67 3 4.89333 11.0253 7.85252
68 3 5.7492 9.24479 6.72301
69 3 6.68943 9.63028 1.76565
70 3 6.32457 11.6095 0.69872
71 3 4.27944 15.5141 3.17907
72 3 3.78773 15.2963 5.39167
73 1 -6.89496 17.3553 4.93569
74 1 -7.36593 17.947 6.19132
75 1 -7.43497 17.1324 7.39807
76 1 -6.97579 15.7456 7.38868
77 1 -6.43167 15.1682 6.14761
78 1 -6.42124 15.9713 4.91783
79 2 -1.95939 2.71515 5.16529
80 2 -8.24945 19.6216 7.21204
81 2 -7.45526 15.5059 9.44822
82 2 -6.59346 13.8235 8.41923
83 2 -5.51362 14.3091 3.84092
84 2 -5.8479 16.1825 2.83776
85 4 -6.94548 18.1231 3.69483
86 4 -7.74909 19.2434 6.22339
87 4 -7.92557 17.7299 8.65082
88 4 -7.03047 15.0006 8.50199
89 4 -5.90152 13.8235 6.14763
90 4 -5.95861 15.4415 3.77279
91 3 -6.52489 17.5803 2.57616
92 3 -1.6276 2.24586 3.70568
93 3 -8.32101 18.9753 8.66303
94 3 -7.95615 16.996 9.72995
95 3 -5.91101 13.0914 7.2496
96 3 -5.4193 13.3093 5.03701
97 1 1.32797 2.69285 5.49299
98 1 1.79894 2.10114 4.23735
99 1 1.86797 2.91569 3.03061
100 1 1.4088 4.30251 3.04
101 1 0.86468 4.87989 4.28107
102 1 0.85425 4.07676 5.51085
103 2 -3.6076 17.333 5.26338
104 2 -3.07071 17.5415 3.21664
105 2 1.88826 4.54219 0.98046
106 2 1.02647 6.22461 2.00945
107 2 -0.05338 5.73898 6.58776
108 2 0.28092 3.86561 7.59092
109 4 -4.37466 19.0399 6.73385
110 4 -3.57105 17.9197 4.20529
111 4 2.35858 2.31818 1.77786
112 4 1.46348 5.0475 1.92669
113 4 0.33453 6.22462 4.28105
114 4 0.39163 4.60657 6.65589
115 3 -4.79525 19.5828 7.85252
116 3 -3.93938 17.8022 6.723
117 3 2.75401 1.07283 1.76565
118 3 2.38915 3.05208 0.69873
119 3 0.34402 6.95666 3.17908
120 3 -0.1477 6.73881 5.39166
121 1 2.79361 8.7978 4.93569
122 1 2.32264 9.3895 6.19133
123 1 2.25361 8.57496 7.39807
124 1 2.71279 7.18814 7.38868
125 1 3.25691 6.61076 6.14761
126 1 3.26733 7.41389 4.91783
127 2 1.97603 11.2726 5.16529
128 2 1.43914 11.0641 7.21204
129 2 2.23333 6.94846 9.44822
130 2 3.09512 5.26603 8.41923
131 2 4.17495 5.75167 3.84092
132 2 3.84068 7.62504 2.83776
133 4 2.74309 9.56567 3.69483
134 4 1.93948 10.6859 6.22339
135 4 1.76301 9.17246 8.65082
136 4 2.65811 6.44315 8.50199
137 4 3.78706 5.26603 6.14763
138 4 3.72996 6.88408 3.77279
139 3 3.16369 9.02281 2.57616
140 3 2.30781 10.8033 3.70567
141 3 1.36757 10.4178 8.66304
142 3 1.73243 8.43856 9.72995
143 3 3.77757 4.53399 7.24961
144 3 4.26928 4.75184 5.03701
145 1 8.13997 2.69285 5.49299
146 1 8.61094 2.10114 4.23735
147 1 8.67997 2.91569 3.03061
148 1 8.2208 4.30251 3.04
149 1 7.67668 4.87989 4.28107
150 1 7.66625 4.07676 5.51085
151 2 3.2044 17.333 5.26338
152 2 3.74129 17.5415 3.21664
153 2 8.70026 4.54219 0.98046
154 2 7.83847 6.22461 2.00945
155 2 6.75862 5.73898 6.58776
156 2 7.09292 3.86561 7.59092
157 4 2.43734 19.0399 6.73385
158 4 3.24095 17.9197 4.20529
159 4 9.17058 2.31818 1.77786
160 4 8.27548 5.0475 1.92669
161 4 7.14653 6.22462 4.28105
162 4 7.20363 4.60657 6.65589
163 3 2.01675 19.5828 7.85252
164 3 2.87262 17.8022 6.723
165 3 9.56601 1.07282 1.76565
166 3 9.20115 3.05208 0.69872
167 3 7.15602 6.95666 3.17908
168 3 6.6643 6.73881 5.39166
169 1 -4.01839 8.7978 4.93569
170 1 -4.48936 9.3895 6.19133
171 1 -4.55839 8.57496 7.39807
172 1 -4.09921 7.18814 7.38868
173 1 -3.55509 6.61076 6.14761
174 1 -3.54467 7.41389 4.91783
175 2 -4.83597 11.2726 5.16529
176 2 -5.37286 11.0641 7.21204
177 2 -4.57867 6.94846 9.44822
178 2 -3.71688 5.26603 8.41923
179 2 -2.63705 5.75167 3.84092
180 2 -2.97132 7.62504 2.83776
181 4 -4.06891 9.56567 3.69483
182 4 -4.87252 10.6859 6.22339
183 4 -5.04899 9.17246 8.65082
184 4 -4.15389 6.44315 8.50199
185 4 -3.02494 5.26603 6.14763
186 4 -3.08204 6.88408 3.77279
187 3 -3.64831 9.02281 2.57616
188 3 -4.50419 10.8033 3.70567
189 3 -5.44443 10.4178 8.66304
190 3 -5.07957 8.43856 9.72995
191 3 -3.03443 4.53399 7.24961
192 3 -2.54272 4.75184 5.03701
193 1 -1.83476 6.40572 13.0843
194 1 -1.36379 5.81401 11.8287
195 1 -1.29476 6.62855 10.6219
196 1 -1.75393 8.01538 10.6313
197 1 -2.29804 8.59276 11.8724
198 1 -2.30848 7.78962 13.1022
199 2 -6.77034 21.0458 12.8547
200 2 -6.23344 21.2543 10.808
201 2 -1.27447 8.25505 8.57178
202 2 -2.13625 9.93748 9.60077
203 2 -3.2161 9.45185 14.1791
204 2 -2.88181 7.57848 15.1822
205 4 -7.53739 22.7528 14.3252
206 4 -6.73379 21.6325 11.7966
207 4 -0.80415 6.03105 9.36918
208 4 -1.69925 8.76036 9.51801
209 4 -2.8282 9.93748 11.8724
210 4 -2.7711 8.31943 14.2472
211 3 -1.63251 15.8699 0.261201
212 3 -7.10211 21.5151 14.3143
213 3 -0.40872 4.78569 9.35697
214 3 -0.77358 6.76495 8.29004
215 3 -2.81871 10.6695 10.7704
216 3 -3.31042 10.4517 12.983
217 1 -0.36911 12.5107 12.527
218 1 -0.840076 13.1024 13.7827
219 1 -0.909116 12.2878 14.9894
220 1 -0.44994 10.901 14.98
221 1 0.09418 10.3236 13.7389
222 1 0.10461 11.1267 12.5091
223 2 -1.1867 14.9855 12.7566
224 2 -1.7236 14.777 14.8034
225 2 5.39606 3.2356 1.8569
226 2 6.25786 1.55317 0.827911
227 2 1.01223 9.46454 11.4322
228 2 0.67795 11.3379 10.4291
229 4 -0.41963 13.2785 11.2861
230 4 -1.22324 14.3988 13.8147
231 4 4.92575 5.4596 1.0595
232 4 5.82085 2.73028 0.910671
233 4 0.62433 8.97889 13.739
234 4 0.56724 10.5969 11.3641
235 3 0.00096 12.7357 10.1675
236 3 -0.854906 14.5162 11.297
237 3 4.53031 6.70496 1.07171
238 3 4.89517 4.7257 2.13863
239 3 0.61484 8.24685 14.8409
240 3 1.10655 8.4647 12.6283
241 1 4.97724 6.40572 13.0843
242 1 5.44821 5.81401 11.8287
243 1 5.51724 6.62855 10.6219
244 1 5.05807 8.01538 10.6313
245 1 4.51396 8.59276 11.8724
246 1 4.50352 7.78962 13.1022
247 2 0.0416637 21.0458 12.8547
248 2 0.578564 21.2543 10.808
249 2 5.53753 8.25505 8.57178
250 2 4.67575 9.93748 9.60077
251 2 3.5959 9.45185 14.1791
252 2 3.93019 7.57848 15.1822
253 4 -0.725386 22.7528 14.3252
254 4 0.0782137 21.6325 11.7966
255 4 6.00785 6.03105 9.36918
256 4 5.11275 8.76036 9.51801
257 4 3.9838 9.93748 11.8724
258 4 4.0409 8.31943 14.2472
259 3 5.17949 15.8699 0.261201
260 3 -0.290106 21.5151 14.3143
261 3 6.40328 4.78569 9.35697
262 3 6.03842 6.76495 8.29004
263 3 3.99329 10.6695 10.7704
264 3 3.50158 10.4517 12.983
265 1 -7.18111 12.5107 12.527
266 1 -7.65208 13.1024 13.7827
267 1 -7.72112 12.2878 14.9894
268 1 -7.26194 10.901 14.98
269 1 -6.71782 10.3236 13.7389
270 1 -6.70739 11.1267 12.5091
271 2 -7.9987 14.9855 12.7566
272 2 -8.5356 14.777 14.8034
273 2 -1.41594 3.23559 1.8569
274 2 -0.554144 1.55317 0.827911
275 2 -5.79977 9.46454 11.4322
276 2 -6.13405 11.3379 10.4291
277 4 -7.23163 13.2785 11.2861
278 4 -8.03524 14.3988 13.8147
279 4 -1.88625 5.4596 1.0595
280 4 -0.991154 2.73028 0.910671
281 4 -6.18767 8.97889 13.739
282 4 -6.24476 10.5969 11.3641
283 3 -6.81104 12.7357 10.1675
284 3 -7.66691 14.5162 11.297
285 3 -2.28169 6.70496 1.07171
286 3 -1.91683 4.72569 2.13863
287 3 -6.19716 8.24685 14.8409
288 3 -5.70545 8.4647 12.6283
289 1 -4.71134 14.9632 13.0843
290 1 -4.24037 14.3715 11.8287
291 1 -4.17134 15.186 10.6219
292 1 -4.63051 16.5728 10.6313
293 1 -5.17463 17.1502 11.8724
294 1 -5.18506 16.3471 13.1022
295 2 -3.89375 12.4884 12.8547
296 2 -3.35686 12.6969 10.808
297 2 -4.15105 16.8125 8.57178
298 2 -5.01284 18.4949 9.60077
299 2 -6.09268 18.0093 14.1791
300 2 -5.75839 16.1359 15.1822
301 4 -4.66081 14.1953 14.3252
302 4 -3.8572 13.0751 11.7966
303 4 -3.68073 14.5885 9.36918
304 4 -4.57583 17.3178 9.51801
305 4 -5.70478 18.4949 11.8724
306 4 -5.64768 16.8769 14.2472
307 3 1.24407 7.31244 0.261201
308 3 -4.22553 12.9577 14.3143
309 3 -3.2853 13.3432 9.35697
310 3 -3.65016 15.3224 8.29004
311 3 -5.69529 19.227 10.7704
312 3 -6.18701 19.0091 12.983
313 1 -3.2457 21.0681 12.527
314 1 -3.71667 21.6598 13.7827
315 1 -3.7857 20.8453 14.9894
316 1 -3.32652 19.4585 14.98
317 1 -2.7824 18.8811 13.7389
318 1 -2.77198 19.6842 12.5091
319 2 1.68988 6.42801 12.7566
320 2 -4.60017 23.3344 14.8034
321 2 2.51949 11.7931 1.8569
322 2 3.38128 10.1106 0.827911
323 2 -1.86436 18.022 11.4322
324 2 -2.19863 19.8954 10.4291
325 4 -3.29622 21.836 11.2861
326 4 -4.09983 22.9562 13.8147
327 4 2.04917 14.0171 1.0595
328 4 2.94427 11.2877 0.910671
329 4 -2.25225 17.5364 13.739
330 4 -2.30935 19.1544 11.3641
331 3 -2.87562 21.2931 10.1675
332 3 2.02166 5.95873 11.297
333 3 1.65373 15.2624 1.07172
334 3 2.01859 13.2832 2.13863
335 3 -2.26174 16.8043 14.8409
336 3 -1.77003 17.0222 12.6283
337 1 2.10066 14.9632 13.0843
338 1 2.57163 14.3715 11.8287
339 1 2.64066 15.186 10.6219
340 1 2.18149 16.5728 10.6313
341 1 1.63737 17.1502 11.8724
342 1 1.62694 16.3471 13.1022
343 2 2.91825 12.4884 12.8547
344 2 3.45514 12.6969 10.808
345 2 2.66095 16.8125 8.57178
346 2 1.79916 18.4949 9.60077
347 2 0.719314 18.0093 14.1791
348 2 1.05361 16.1359 15.1822
349 4 2.15119 14.1953 14.3252
350 4 2.95479 13.0751 11.7966
351 4 3.13127 14.5885 9.36918
352 4 2.23617 17.3178 9.51801
353 4 1.10722 18.4949 11.8724
354 4 1.16432 16.8769 14.2472
355 3 8.05607 7.31244 0.261201
356 3 2.58647 12.9577 14.3143
357 3 3.5267 13.3432 9.35697
358 3 3.16184 15.3224 8.29004
359 3 1.11671 19.227 10.7704
360 3 0.624994 19.0091 12.983
361 1 -10.0577 21.0681 12.527
362 1 -10.5287 21.6598 13.7827
363 1 -10.5977 20.8453 14.9894
364 1 -10.1385 19.4585 14.98
365 1 -9.5944 18.8811 13.7389
366 1 -9.58398 19.6842 12.5091
367 2 -5.12212 6.42801 12.7566
368 2 -11.4122 23.3344 14.8034
369 2 -4.29251 11.7931 1.8569
370 2 -3.43072 10.1106 0.827911
371 2 -8.67636 18.022 11.4322
372 2 -9.01063 19.8954 10.4291
373 4 -10.1082 21.836 11.2861
374 4 -10.9118 22.9562 13.8147
375 4 -4.76283 14.0171 1.0595
376 4 -3.86773 11.2877 0.910671
377 4 -9.06425 17.5364 13.739
378 4 -9.12135 19.1544 11.3641
379 3 -9.68762 21.2931 10.1675
380 3 -4.79034 5.95873 11.297
381 3 -5.15827 15.2624 1.07172
382 3 -4.79341 13.2832 2.13863
383 3 -9.07374 16.8043 14.8409
384 3 -8.58203 17.0222 12.6283
ITEM: TIMESTEP
25
ITEM: NUMBER OF ATOMS
384
ITEM: BOX BOUNDS xy xz yz
-12.0786 13.624 -5.75316
0 24.5406 -6.32547
0 15.1826 7.42573
ITEM: ATOMS id type x y z
1 1 -1.54872 11.2438 5.50269
2 1 -1.07499 10.649 4.23714
3 1 -1.0041 11.4684 3.02055
4 1 -1.46718 12.8654 3.03197
5 1 -2.01572 13.4478 4.28111
6 1 -2.02555 12.638 5.51937
7 2 -0.736195 8.77832 5.29684
8 2 -0.190919 8.99287 3.17605
9 2 -0.971422 13.0592 0.962498
10 2 -1.85526 14.7969 2.01549
11 2 -2.93472 14.3194 6.57082
12 2 -2.58173 12.391 7.60503
13 4 -1.49785 10.4746 6.74655
14 4 -0.692656 9.35602 4.20509
15 4 -0.513081 10.8698 1.7655
16 4 -1.41254 13.6082 1.92095
17 4 -2.54763 14.7964 4.28118
18 4 -2.48741 13.1666 6.66168
19 3 -1.91692 11.0234 7.84659
20 3 -1.06488 9.25084 6.72231
21 3 -0.124726 9.63639 1.76683
22 3 -0.488033 11.6071 0.704645
23 3 -2.53298 15.511 3.18483
24 3 -3.02193 15.2935 5.38673
25 1 -0.0828531 17.3617 4.92599
26 1 -0.556576 17.9566 6.19154
27 1 -0.627474 17.1372 7.40813
28 1 -0.16439 15.7402 7.39671
29 1 0.384164 15.1578 6.14757
30 1 0.393979 15.9675 4.90931
31 2 4.85777 2.71233 5.13185
32 2 -1.44066 19.6127 7.25263
33 2 -0.660154 15.5464 9.46618
34 2 0.223702 13.8087 8.41319
35 2 1.30316 14.2861 3.85787
36 2 0.950173 16.2145 2.82365
37 4 -0.133712 18.131 3.68212
38 4 -0.938911 19.2495 6.22359
39 4 -1.11849 17.7357 8.66318
40 4 -0.219027 14.9973 8.50773
41 4 0.916058 13.8092 6.1475
42 4 0.855853 15.4389 3.767
43 3 0.285358 17.5821 2.58209
44 3 5.18648 2.23981 3.70638
45 3 -1.50685 18.9692 8.66185
46 3 -1.14354 16.9985 9.72403
47 3 0.901414 13.0946 7.24384
48 3 1.39036 13.312 5.04196
49 1 5.26328 11.2438 5.50269
50 1 5.73701 10.649 4.23714
51 1 5.8079 11.4684 3.02055
52 1 5.34482 12.8654 3.03197
53 1 4.79628 13.4478 4.28111
54 1 4.78645 12.638 5.51937
55 2 6.0758 8.77832 5.29684
56 2 6.62108 8.99287 3.17605
57 2 5.84058 13.0592 0.962498
58 2 4.95674 14.7969 2.01549
59 2 3.87728 14.3194 6.57082
60 2 4.23027 12.391 7.60503
61 4 5.31415 10.4746 6.74655
62 4 6.11934 9.35602 4.20509
63 4 6.29892 10.8698 1.7655
64 4 5.39946 13.6082 1.92095
65 4 4.26437 14.7964 4.28118
66 4 4.32459 13.1666 6.66168
67 3 4.89508 11.0234 7.84659
68 3 5.74712 9.25084 6.72231
69 3 6.68727 9.63639 1.76683
70 3 6.32397 11.6071 0.704645
71 3 4.27902 15.511 3.18483
72 3 3.79007 15.2935 5.38673
73 1 -6.89485 17.3617 4.92599
74 1 -7.36858 17.9566 6.19154
75 1 -7.43947 17.1372 7.40813
76 1 -6.97639 15.7402 7.39671
77 1 -6.42784 15.1578 6.14757
78 1 -6.41802 15.9675 4.90931
79 2 -1.95423 2.71233 5.13185
80 2 -8.25266 19.6127 7.25263
81 2 -7.47215 15.5464 9.46618
82 2 -6.5883 13.8087 8.41319
83 2 -5.50884 14.2861 3.85787
84 2 -5.86183 16.2145 2.82365
85 4 -6.94571 18.131 3.68213
86 4 -7.75091 19.2495 6.22359
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