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lammps/examples/reax/data.tatb
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# Position data for TATB, C6H6N6O6, 16 molecules
384 atoms
4 atom types
0.0 0.136240000000E+02 xlo xhi
0.0 0.171149153805E+02 ylo yhi
0.0 0.151826391451E+02 zlo zhi
-0.575315630927E+01 -6.325466 7.4257288 xy xz yz
Masses
1 12.0000
2 1.0080
3 15.9990
4 14.0000
Atoms
1 1 0 -1.54861 11.25031 5.49299
2 1 0 -1.07764 10.65860 4.23736
3 1 0 -1.00861 11.47314 3.03061
4 1 0 -1.46778 12.85997 3.04000
5 1 0 -2.01189 13.43735 4.28107
6 1 0 -2.02233 12.63421 5.51085
7 2 0 -0.73103 8.77550 5.26339
8 2 0 -0.19413 8.98399 3.21664
9 2 0 -0.98832 13.09964 0.98046
10 2 0 -1.85010 14.78207 2.00945
11 2 0 -2.92995 14.29644 6.58777
12 2 0 -2.59566 12.42307 7.59092
13 4 0 -1.49808 10.48244 6.73385
14 4 0 -0.69448 9.36219 4.20529
15 4 0 -0.51800 10.87564 1.77786
16 4 0 -1.41310 13.60495 1.92669
17 4 0 -2.54205 14.78207 4.28105
18 4 0 -2.48495 13.16402 6.65589
19 3 0 -1.91867 11.02530 7.85252
20 3 0 -1.06280 9.24479 6.72301
21 3 0 -0.12257 9.63028 1.76565
22 3 0 -0.48743 11.60954 0.69872
23 3 0 -2.53256 15.51411 3.17907
24 3 0 -3.02427 15.29626 5.39167
25 1 0 -0.08296 17.35525 4.93569
26 1 0 5.19923 0.83205 6.19132
27 1 0 5.13019 0.01751 7.39807
28 1 0 -0.16379 15.74559 7.38868
29 1 0 0.38033 15.16821 6.14761
30 1 0 0.39076 15.97134 4.91783
31 2 0 4.85261 2.71515 5.16529
32 2 0 4.31571 2.50664 7.21204
33 2 0 5.10990 -1.60900 9.44822
34 2 0 0.21854 13.82349 8.41923
35 2 0 1.29838 14.30912 3.84092
36 2 0 0.96410 16.18249 2.83776
37 4 0 -0.13348 18.12312 3.69483
38 4 0 4.81607 2.12845 6.22339
39 4 0 4.63959 0.61500 8.65082
40 4 0 -0.21847 15.00060 8.50199
41 4 0 0.91048 13.82348 6.14763
42 4 0 0.85339 15.44153 3.77279
43 3 0 0.28711 17.58026 2.57616
44 3 0 5.18440 2.24586 3.70568
45 3 0 4.24415 1.86036 8.66303
46 3 0 4.60901 -0.11890 9.72995
47 3 0 0.90099 13.09144 7.24960
48 3 0 1.39270 13.30929 5.03702
49 1 0 5.26339 11.25031 5.49299
50 1 0 5.73436 10.65860 4.23736
51 1 0 5.80339 11.47314 3.03061
52 1 0 5.34422 12.85997 3.04000
53 1 0 4.80011 13.43735 4.28107
54 1 0 4.78967 12.63421 5.51085
55 2 0 6.08097 8.77550 5.26339
56 2 0 6.61787 8.98399 3.21664
57 2 0 5.82368 13.09964 0.98046
58 2 0 4.96190 14.78207 2.00945
59 2 0 3.88205 14.29644 6.58777
60 2 0 4.21634 12.42307 7.59092
61 4 0 5.31392 10.48244 6.73385
62 4 0 6.11752 9.36219 4.20529
63 4 0 6.29400 10.87564 1.77786
64 4 0 5.39890 13.60495 1.92669
65 4 0 4.26995 14.78207 4.28105
66 4 0 4.32705 13.16402 6.65589
67 3 0 4.89333 11.02530 7.85252
68 3 0 5.74920 9.24479 6.72301
69 3 0 6.68943 9.63028 1.76565
70 3 0 6.32457 11.60954 0.69872
71 3 0 4.27944 15.51411 3.17907
72 3 0 3.78773 15.29626 5.39167
73 1 0 6.72904 17.35525 4.93569
74 1 0 12.01123 0.83205 6.19132
75 1 0 11.94219 0.01751 7.39807
76 1 0 6.64821 15.74559 7.38868
77 1 0 7.19233 15.16821 6.14761
78 1 0 7.20276 15.97135 4.91783
79 2 0 11.66461 2.71515 5.16529
80 2 0 11.12771 2.50664 7.21204
81 2 0 11.92190 -1.60900 9.44822
82 2 0 7.03054 13.82349 8.41923
83 2 0 8.11038 14.30912 3.84092
84 2 0 7.77610 16.18249 2.83776
85 4 0 6.67852 18.12312 3.69483
86 4 0 11.62807 2.12845 6.22339
87 4 0 11.45159 0.61500 8.65082
88 4 0 6.59353 15.00060 8.50199
89 4 0 7.72248 13.82348 6.14763
90 4 0 7.66539 15.44154 3.77279
91 3 0 7.09911 17.58026 2.57616
92 3 0 11.99640 2.24586 3.70568
93 3 0 11.05615 1.86036 8.66303
94 3 0 11.42101 -0.11890 9.72995
95 3 0 7.71299 13.09144 7.24960
96 3 0 8.20470 13.30929 5.03701
97 1 0 1.32797 2.69285 5.49299
98 1 0 1.79894 2.10114 4.23735
99 1 0 1.86797 2.91569 3.03061
100 1 0 1.40880 4.30251 3.04000
101 1 0 0.86468 4.87989 4.28107
102 1 0 0.85425 4.07676 5.51085
103 2 0 -3.60760 17.33296 5.26338
104 2 0 -3.07071 17.54145 3.21664
105 2 0 1.88826 4.54219 0.98046
106 2 0 1.02647 6.22461 2.00945
107 2 0 -0.05338 5.73898 6.58776
108 2 0 0.28092 3.86561 7.59092
109 4 0 1.37850 1.92498 6.73385
110 4 0 -3.57105 17.91965 4.20529
111 4 0 -3.39458 19.43310 1.77786
112 4 0 1.46348 5.04750 1.92669
113 4 0 0.33453 6.22462 4.28105
114 4 0 0.39163 4.60657 6.65589
115 3 0 0.95791 2.46784 7.85252
116 3 0 1.81378 0.68733 6.72300
117 3 0 -2.99915 18.18775 1.76565
118 3 0 -3.36401 20.16700 0.69873
119 3 0 0.34402 6.95666 3.17908
120 3 0 -0.14770 6.73881 5.39166
121 1 0 2.79361 8.79780 4.93569
122 1 0 2.32264 9.38950 6.19133
123 1 0 2.25361 8.57496 7.39807
124 1 0 2.71279 7.18814 7.38868
125 1 0 3.25691 6.61076 6.14761
126 1 0 3.26733 7.41389 4.91783
127 2 0 1.97603 11.27260 5.16529
128 2 0 1.43914 11.06410 7.21204
129 2 0 2.23333 6.94846 9.44822
130 2 0 3.09512 5.26603 8.41923
131 2 0 4.17495 5.75167 3.84092
132 2 0 3.84068 7.62504 2.83776
133 4 0 2.74309 9.56567 3.69483
134 4 0 1.93948 10.68591 6.22339
135 4 0 1.76301 9.17246 8.65082
136 4 0 2.65811 6.44315 8.50199
137 4 0 3.78706 5.26603 6.14763
138 4 0 3.72996 6.88408 3.77279
139 3 0 3.16369 9.02281 2.57616
140 3 0 2.30781 10.80332 3.70567
141 3 0 1.36757 10.41782 8.66304
142 3 0 1.73243 8.43856 9.72995
143 3 0 3.77757 4.53399 7.24961
144 3 0 4.26928 4.75184 5.03701
145 1 0 8.13997 2.69285 5.49299
146 1 0 8.61094 2.10114 4.23735
147 1 0 8.67997 2.91569 3.03061
148 1 0 8.22080 4.30251 3.04000
149 1 0 7.67668 4.87989 4.28107
150 1 0 7.66625 4.07676 5.51085
151 2 0 3.20440 17.33296 5.26338
152 2 0 3.74129 17.54145 3.21664
153 2 0 8.70026 4.54219 0.98046
154 2 0 7.83847 6.22461 2.00945
155 2 0 6.75862 5.73898 6.58776
156 2 0 7.09292 3.86561 7.59092
157 4 0 8.19050 1.92498 6.73385
158 4 0 3.24095 17.91965 4.20529
159 4 0 3.41742 19.43310 1.77786
160 4 0 8.27548 5.04750 1.92669
161 4 0 7.14653 6.22462 4.28105
162 4 0 7.20363 4.60657 6.65589
163 3 0 7.76991 2.46784 7.85252
164 3 0 8.62578 0.68733 6.72300
165 3 0 3.81285 18.18774 1.76565
166 3 0 3.44799 20.16700 0.69872
167 3 0 7.15602 6.95666 3.17908
168 3 0 6.66430 6.73881 5.39166
169 1 0 9.60561 8.79780 4.93569
170 1 0 9.13464 9.38950 6.19133
171 1 0 9.06561 8.57496 7.39807
172 1 0 9.52479 7.18814 7.38868
173 1 0 10.06891 6.61076 6.14761
174 1 0 10.07933 7.41389 4.91783
175 2 0 8.78803 11.27260 5.16529
176 2 0 8.25114 11.06410 7.21204
177 2 0 9.04533 6.94846 9.44822
178 2 0 9.90712 5.26603 8.41923
179 2 0 10.98695 5.75167 3.84092
180 2 0 10.65268 7.62504 2.83776
181 4 0 9.55509 9.56567 3.69483
182 4 0 8.75148 10.68591 6.22339
183 4 0 8.57501 9.17246 8.65082
184 4 0 9.47011 6.44315 8.50199
185 4 0 10.59906 5.26603 6.14763
186 4 0 10.54196 6.88408 3.77279
187 3 0 9.97569 9.02281 2.57616
188 3 0 9.11981 10.80332 3.70567
189 3 0 8.17957 10.41782 8.66304
190 3 0 8.54443 8.43856 9.72995
191 3 0 10.58957 4.53399 7.24961
192 3 0 11.08128 4.75184 5.03701
193 1 0 -1.83476 6.40572 13.08431
194 1 0 -1.36379 5.81401 11.82868
195 1 0 -1.29476 6.62855 10.62193
196 1 0 -1.75393 8.01538 10.63132
197 1 0 -2.29804 8.59276 11.87239
198 1 0 -2.30848 7.78962 13.10217
199 2 0 -1.01718 3.93091 12.85471
200 2 0 -0.48028 4.13940 10.80796
201 2 0 -1.27447 8.25505 8.57178
202 2 0 -2.13625 9.93748 9.60077
203 2 0 -3.21610 9.45185 14.17909
204 2 0 -2.88181 7.57848 15.18224
205 4 0 -1.78423 5.63785 14.32517
206 4 0 -0.98063 4.51760 11.79661
207 4 0 -0.80415 6.03105 9.36918
208 4 0 -1.69925 8.76036 9.51801
209 4 0 -2.82820 9.93748 11.87237
210 4 0 -2.77110 8.31943 14.24721
211 3 0 -2.20482 6.18071 15.44384
212 3 0 -1.34895 4.40020 14.31433
213 3 0 -0.40872 4.78569 9.35697
214 3 0 -0.77358 6.76495 8.29004
215 3 0 -2.81871 10.66952 10.77039
216 3 0 -3.31042 10.45167 12.98299
217 1 0 -0.36911 12.51066 12.52701
218 1 0 4.91308 -4.01254 13.78265
219 1 0 4.84404 -4.82709 14.98939
220 1 0 -0.44994 10.90100 14.98000
221 1 0 0.09418 10.32362 13.73893
222 1 0 0.10461 11.12675 12.50915
223 2 0 4.56646 -2.12944 12.75661
224 2 0 4.02956 -2.33795 14.80336
225 2 0 4.82375 -6.45359 17.03954
226 2 0 -0.06761 8.97890 16.01055
227 2 0 1.01223 9.46454 11.43224
228 2 0 0.67795 11.33790 10.42908
229 4 0 -0.41963 13.27853 11.28615
230 4 0 4.52992 -2.71614 13.81471
231 4 0 4.35344 -4.22959 16.24214
232 4 0 -0.50462 10.15601 16.09331
233 4 0 0.62433 8.97889 13.73895
234 4 0 0.56724 10.59694 11.36411
235 3 0 0.00096 12.73567 10.16748
236 3 0 4.89825 -2.59873 11.29700
237 3 0 3.95800 -2.98423 16.25435
238 3 0 4.32286 -4.96349 17.32127
239 3 0 0.61484 8.24685 14.84092
240 3 0 1.10655 8.46470 12.62834
241 1 0 4.97724 6.40572 13.08431
242 1 0 5.44821 5.81401 11.82868
243 1 0 5.51724 6.62855 10.62193
244 1 0 5.05807 8.01538 10.63132
245 1 0 4.51396 8.59276 11.87239
246 1 0 4.50352 7.78962 13.10217
247 2 0 5.79482 3.93091 12.85471
248 2 0 6.33172 4.13940 10.80796
249 2 0 5.53753 8.25505 8.57178
250 2 0 4.67575 9.93748 9.60077
251 2 0 3.59590 9.45185 14.17909
252 2 0 3.93019 7.57848 15.18224
253 4 0 5.02777 5.63785 14.32517
254 4 0 5.83137 4.51760 11.79661
255 4 0 6.00785 6.03105 9.36918
256 4 0 5.11275 8.76036 9.51801
257 4 0 3.98380 9.93748 11.87237
258 4 0 4.04090 8.31943 14.24721
259 3 0 4.60718 6.18071 15.44384
260 3 0 5.46305 4.40020 14.31433
261 3 0 6.40328 4.78569 9.35697
262 3 0 6.03842 6.76495 8.29004
263 3 0 3.99329 10.66952 10.77039
264 3 0 3.50158 10.45167 12.98299
265 1 0 6.44289 12.51066 12.52701
266 1 0 11.72508 -4.01254 13.78265
267 1 0 11.65604 -4.82709 14.98939
268 1 0 6.36206 10.90100 14.98000
269 1 0 6.90618 10.32362 13.73893
270 1 0 6.91661 11.12675 12.50915
271 2 0 11.37846 -2.12944 12.75661
272 2 0 10.84156 -2.33795 14.80336
273 2 0 11.63575 -6.45360 17.03954
274 2 0 6.74439 8.97890 16.01055
275 2 0 7.82423 9.46454 11.43224
276 2 0 7.48995 11.33790 10.42908
277 4 0 6.39237 13.27853 11.28615
278 4 0 11.34192 -2.71614 13.81471
279 4 0 11.16544 -4.22959 16.24214
280 4 0 6.30738 10.15601 16.09331
281 4 0 7.43633 8.97889 13.73895
282 4 0 7.37924 10.59694 11.36411
283 3 0 6.81296 12.73567 10.16748
284 3 0 11.71025 -2.59873 11.29700
285 3 0 10.77000 -2.98423 16.25435
286 3 0 11.13486 -4.96350 17.32127
287 3 0 7.42684 8.24685 14.84092
288 3 0 7.91855 8.46470 12.62834
289 1 0 1.04182 -2.15174 13.08431
290 1 0 1.51279 -2.74345 11.82867
291 1 0 1.58182 -1.92890 10.62193
292 1 0 1.12265 -0.54208 10.63132
293 1 0 0.57853 0.03530 11.87239
294 1 0 0.56810 -0.76783 13.10217
295 2 0 -3.89375 12.48837 12.85470
296 2 0 -3.35686 12.69686 10.80796
297 2 0 1.60211 -0.30240 8.57178
298 2 0 0.74032 1.38002 9.60077
299 2 0 -0.33952 0.89439 14.17908
300 2 0 -0.00523 -0.97898 15.18224
301 4 0 1.09235 -2.91961 14.32517
302 4 0 -3.85720 13.07506 11.79661
303 4 0 -3.68073 14.58851 9.36918
304 4 0 1.17733 0.20291 9.51801
305 4 0 0.04838 1.38003 11.87237
306 4 0 0.10548 -0.23802 14.24721
307 3 0 0.67176 -2.37675 15.44384
308 3 0 1.52763 -4.15726 14.31432
309 3 0 -3.28530 13.34315 9.35697
310 3 0 -3.65016 15.32241 8.29004
311 3 0 0.05787 2.11207 10.77040
312 3 0 -0.43385 1.89422 12.98299
313 1 0 2.50746 3.95321 12.52701
314 1 0 2.03649 4.54491 13.78265
315 1 0 1.96746 3.73037 14.98939
316 1 0 2.42664 2.34355 14.98000
317 1 0 2.97076 1.76617 13.73893
318 1 0 2.98118 2.56930 12.50915
319 2 0 1.68988 6.42801 12.75661
320 2 0 1.15299 6.21951 14.80336
321 2 0 1.94718 2.10387 17.03954
322 2 0 2.80897 0.42144 16.01055
323 2 0 3.88880 0.90708 11.43224
324 2 0 3.55453 2.78045 10.42908
325 4 0 2.45694 4.72108 11.28615
326 4 0 1.65333 5.84132 13.81471
327 4 0 1.47686 4.32787 16.24214
328 4 0 2.37196 1.59856 16.09331
329 4 0 3.50091 0.42144 13.73895
330 4 0 3.44381 2.03949 11.36411
331 3 0 2.87754 4.17822 10.16748
332 3 0 2.02166 5.95873 11.29699
333 3 0 1.08142 5.57323 16.25436
334 3 0 1.44628 3.59397 17.32127
335 3 0 3.49142 -0.31060 14.84093
336 3 0 3.98313 -0.09275 12.62833
337 1 0 7.85382 -2.15174 13.08431
338 1 0 8.32479 -2.74345 11.82867
339 1 0 8.39382 -1.92890 10.62193
340 1 0 7.93465 -0.54208 10.63132
341 1 0 7.39053 0.03530 11.87239
342 1 0 7.38010 -0.76783 13.10217
343 2 0 2.91825 12.48837 12.85470
344 2 0 3.45514 12.69686 10.80796
345 2 0 8.41411 -0.30240 8.57178
346 2 0 7.55232 1.38002 9.60077
347 2 0 6.47247 0.89439 14.17908
348 2 0 6.80677 -0.97898 15.18224
349 4 0 7.90435 -2.91961 14.32517
350 4 0 2.95479 13.07506 11.79661
351 4 0 3.13127 14.58851 9.36918
352 4 0 7.98933 0.20291 9.51801
353 4 0 6.86038 1.38003 11.87237
354 4 0 6.91748 -0.23802 14.24721
355 3 0 7.48376 -2.37675 15.44384
356 3 0 8.33963 -4.15726 14.31432
357 3 0 3.52670 13.34315 9.35697
358 3 0 3.16184 15.32241 8.29004
359 3 0 6.86987 2.11207 10.77040
360 3 0 6.37815 1.89422 12.98298
361 1 0 9.31946 3.95321 12.52701
362 1 0 8.84849 4.54491 13.78265
363 1 0 8.77946 3.73037 14.98939
364 1 0 9.23864 2.34355 14.98000
365 1 0 9.78276 1.76617 13.73893
366 1 0 9.79318 2.56930 12.50915
367 2 0 8.50188 6.42801 12.75661
368 2 0 7.96499 6.21951 14.80336
369 2 0 8.75918 2.10387 17.03954
370 2 0 9.62097 0.42144 16.01055
371 2 0 10.70080 0.90708 11.43224
372 2 0 10.36653 2.78045 10.42908
373 4 0 9.26894 4.72108 11.28615
374 4 0 8.46533 5.84132 13.81471
375 4 0 8.28886 4.32787 16.24214
376 4 0 9.18396 1.59856 16.09331
377 4 0 10.31291 0.42144 13.73895
378 4 0 10.25581 2.03949 11.36411
379 3 0 9.68954 4.17822 10.16748
380 3 0 8.83366 5.95873 11.29699
381 3 0 7.89342 5.57323 16.25436
382 3 0 8.25828 3.59397 17.32127
383 3 0 10.30342 -0.31060 14.84093
384 3 0 10.79513 -0.09275 12.62833
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