lammps/examples/comb/data.comb3-OHCCu

696 lines
27 KiB
Plaintext

data.test Cu2O(110)-graphene-OH
682 atoms
5 atom types
0.00000 21.30000 xlo xhi
0.00000 24.60000 ylo yhi
0.00000 23.81620 zlo zhi
0.0 0.0 0.0 xy xz yz
Atoms
# ATOMS id type q x y z
1 1 -0.769123 8.45621 6.03653 0.0976449
2 2 0.611017 16.0099 4.52565 0.00102433
4 2 0.619339 20.2793 7.55712 -0.00150832
4 1 -0.750617 14.9921 21.071 0.102896
5 1 -0.767855 6.49163 15.1069 0.0996268
6 2 0.425598 3.21239 22.7278 0.0216791
7 1 -0.74251 8.44553 24.5439 0.120487
8 1 -0.769079 12.7191 6.04409 0.102374
9 2 0.602011 20.2689 1.48815 23.8126
10 2 0.610438 16.0154 13.5861 23.8052
11 2 0.609789 11.7393 1.47972 23.8122
12 1 -0.773858 19.3269 9.0626 0.115159
13 1 -0.767911 10.7743 3.01107 0.100231
14 2 0.60782 7.46709 16.6067 0.00191274
15 2 0.599991 16.0148 16.5982 -0.000617927
16 1 -0.741057 4.16603 24.5399 0.120671
17 1 -0.749485 10.7367 21.0821 0.108909
18 2 0.630171 7.46807 19.6336 23.8108
19 2 0.604265 3.19691 7.5427 23.8123
20 2 0.614008 20.2686 13.5905 23.8051
21 1 -0.773574 21.2208 18.1228 0.0933083
22 1 -0.746241 21.2191 24.5281 0.135302
23 1 -0.770824 2.22607 3.02101 0.110896
24 1 -0.742779 12.7048 24.5411 0.121782
25 2 0.606562 11.746 13.586 23.8111
26 1 -0.772917 2.23551 9.06357 0.0991271
27 2 0.60514 16.003 7.5488 -0.000709082
28 1 -0.770797 15.04 9.06486 0.0970965
29 2 0.608332 7.47542 1.48076 23.8151
30 1 -0.750366 6.45593 21.0891 0.10325
31 2 0.597975 3.20052 1.48752 23.8091
32 1 -0.769956 16.9812 6.04631 0.106327
33 2 0.599247 11.7399 4.52913 23.813
34 1 -0.769026 8.44345 12.068 0.110137
35 1 -0.77142 6.51071 9.05369 0.111236
36 2 0.611023 16.0078 10.5628 23.8094
37 1 -0.769833 19.3252 3.02386 0.100801
38 1 -0.752573 2.19769 21.0893 0.104233
39 2 0.596674 16.0145 1.48403 0.00279292
40 2 0.431298 20.2859 22.7179 0.027154
41 1 -0.768336 4.17198 12.0737 0.09626
42 1 -0.768624 6.51542 3.01655 0.111473
43 1 -0.771194 2.22841 15.1051 0.107803
44 1 -0.768992 4.18582 6.04703 0.0981162
45 1 -0.755961 19.275 21.0852 0.115119
46 1 -0.768902 15.0536 3.02401 0.116547
47 1 -0.770016 10.7707 15.0886 0.109583
48 2 0.602412 11.7399 7.54914 23.8106
49 1 -0.771575 12.7113 18.1098 0.102352
50 1 -0.772837 4.17761 18.1206 0.105278
51 1 -0.771647 12.7202 12.0767 0.107035
52 1 -0.774079 21.227 12.0792 0.0961184
53 2 0.616026 20.2771 10.5646 23.8083
54 2 0.635783 16.0106 19.6226 23.8113
55 2 0.591918 7.4699 13.5804 23.8101
56 1 -0.768332 15.0491 15.0869 0.0992011
57 1 -0.769472 10.7698 9.06316 0.111058
58 2 0.630818 11.741 19.622 23.8098
59 1 -0.772744 16.9824 12.071 0.099304
60 2 0.422461 11.7518 22.7194 0.0336345
61 1 -0.774292 21.221 6.04671 0.111422
62 2 0.610942 7.46914 10.5662 0.00213254
63 1 -0.772443 19.3161 15.0946 0.112636
64 2 0.595019 3.19973 4.52509 23.8105
65 2 0.417347 7.47984 22.7208 0.0261967
66 2 0.628852 3.19706 19.6296 23.8118
67 2 0.605685 11.7369 10.5613 23.8138
68 2 0.605657 7.47749 7.53982 23.8142
69 1 -0.771922 16.9855 18.1212 0.0934479
70 2 0.605268 3.20555 16.6066 -0.000489731
71 2 0.612882 3.20113 10.5717 23.8044
72 2 0.605992 11.7441 16.5965 -0.000134756
73 2 0.640047 20.2664 19.6262 23.8037
74 2 0.61649 20.2792 4.52506 23.8065
75 2 0.59832 3.19447 13.5853 23.8098
76 2 0.608836 20.2744 16.6038 23.8116
77 1 -0.742759 16.9865 24.5358 0.141347
78 1 -0.771642 8.43934 18.1231 0.0993605
79 2 0.408897 16.0222 22.7169 0.0228131
80 2 0.607338 7.47533 4.53008 0.0010266
81 2 0.445033 9.60489 15.0882 1.5004
82 2 0.450494 5.32974 6.03044 1.49367
83 2 0.446689 9.59994 12.0762 1.49226
84 2 0.451533 5.33644 9.05044 1.4892
85 2 0.538987 18.1497 21.1497 1.49399
86 2 0.445799 1.06161 6.03183 1.50122
87 2 0.441169 9.60198 6.03019 1.49685
88 2 0.446451 9.61665 3.01821 1.49676
89 2 0.448388 1.06215 12.0711 1.49301
90 2 0.524331 5.3363 24.5194 1.49282
91 2 0.454038 1.07682 15.0902 1.49207
92 2 0.53754 1.07857 24.5377 1.49764
93 2 0.426862 18.1444 18.1067 1.49225
94 2 0.433886 13.87 18.1101 1.49688
95 2 0.433411 13.8745 15.0882 1.4917
96 2 0.533502 9.59475 24.5206 1.49348
97 2 0.442192 5.32973 18.1199 1.49886
98 2 0.450504 13.8766 12.0728 1.4968
99 2 0.446306 18.1454 9.06093 1.496
100 2 0.452786 13.8781 3.01581 1.49351
101 2 0.446197 1.0738 9.05905 1.4943
102 2 0.442572 18.1364 12.0681 1.49593
103 2 0.440415 18.1373 6.04176 1.49628
104 2 0.530672 13.8759 21.159 1.49374
105 2 0.448135 5.34441 15.0965 1.49675
106 2 0.531078 5.3391 21.1557 1.49074
107 2 0.426494 1.05977 18.1113 1.49715
108 2 0.433992 5.33387 12.0705 1.48926
109 2 0.528513 13.8743 24.5199 1.49419
110 2 0.449555 9.61669 9.0527 1.50039
111 2 0.546167 18.1417 24.5212 1.50108
112 2 0.440717 18.15 3.00771 1.49794
113 2 0.450668 13.8678 6.04047 1.49008
114 2 0.4416 5.34251 3.01186 1.49826
115 2 0.529086 1.07696 21.1485 1.49596
116 2 0.446775 18.1476 15.0918 1.49548
117 2 0.520477 9.61297 21.1485 1.50117
118 2 0.427761 9.59974 18.1088 1.50119
119 2 0.447199 13.878 9.05435 1.49002
120 2 0.462953 1.07333 3.01797 1.49406
121 2 0.393455 11.7445 16.5993 3.01494
122 1 -0.76307 8.54662 15.0859 3.02014
123 2 0.410757 11.7413 13.5863 3.01152
124 2 0.395665 3.20619 10.5609 3.01493
125 2 0.184843 15.9961 22.7517 3.01615
126 1 -0.756123 12.8573 21.0654 3.0043
127 1 -0.752336 17.1447 21.0829 3.00274
128 1 -0.763198 10.6714 6.04963 3.01864
129 2 0.409249 11.7447 7.5474 3.01475
130 1 -0.764709 14.9516 18.1092 3.01638
131 1 -0.763517 10.6734 12.0901 3.0146
132 1 -0.762859 14.9416 6.04483 3.00595
133 2 0.408252 7.46333 10.5597 3.0101
134 2 0.388122 11.7347 10.5703 3.01396
135 1 -0.76412 19.2078 12.072 3.01077
136 1 -0.765408 0.0291499 3.0274 3.00097
137 1 -0.745864 10.6631 24.525 3.01854
138 2 0.403102 3.19564 16.5986 3.01103
139 1 -0.762589 4.27923 9.05691 3.00408
140 2 0.190345 20.2433 22.7445 3.01101
141 2 0.382794 7.46608 1.48789 3.00669
142 2 0.396065 20.2803 7.54655 3.01894
143 2 0.414195 7.47615 4.53308 3.01252
144 2 0.393869 20.2696 13.5854 3.01666
145 2 0.405708 20.2722 10.569 3.01776
146 1 -0.763729 8.54007 9.06175 3.00958
147 2 0.378315 11.7395 1.49104 3.01423
148 1 -0.763254 17.0851 15.0961 3.01252
149 2 0.386604 11.744 4.53136 3.01737
150 1 -0.762945 12.8181 9.05354 3.00523
151 1 -0.76081 17.0932 3.01865 3.01422
152 2 0.375949 20.2801 1.47724 3.01367
153 2 0.419965 20.2725 4.53619 3.01004
154 2 0.410429 16.0147 16.6022 3.01722
155 1 -0.746876 19.2121 24.5284 3.00927
156 2 0.432469 20.2677 19.6175 3.01844
157 2 0.410301 16.01 19.6306 3.00949
158 1 -0.745363 2.13416 24.5266 3.01663
159 1 -0.764752 6.39701 18.1176 3.01917
160 1 -0.75434 4.33625 21.0733 3.01383
161 2 0.428127 7.46574 19.6221 3.01567
162 2 0.393171 16.0039 13.5842 3.0162
163 1 -0.764305 0.0249641 15.1047 3.00892
164 2 0.411061 3.1974 4.53156 3.01506
165 1 -0.765743 2.14046 18.1158 3.01947
166 1 -0.755391 0.068377 21.0715 3.00517
167 2 0.182853 7.45015 22.7498 3.01874
168 1 -0.764846 14.934 12.0733 3.01598
169 2 0.419096 3.20312 19.6338 3.00953
170 2 0.400623 16.0091 7.54702 3.01602
171 1 -0.767041 19.214 18.1181 3.02033
172 1 -0.762737 12.8123 15.0922 3.01778
173 2 0.180434 3.18671 22.751 3.01136
174 1 -0.744373 14.9418 24.5329 3.01449
175 1 -0.763558 19.2237 6.0329 3.01309
176 1 -0.763029 4.28013 15.1007 3.01903
177 1 -0.762171 17.0827 9.0675 3.00477
178 2 0.402208 7.4699 13.5805 3.01706
179 1 -0.764605 2.12552 12.0758 3.01109
180 2 0.38784 7.46578 16.5973 3.02007
181 1 -0.760318 12.8184 3.01127 3.0104
182 2 0.380718 16.0074 1.49067 3.01161
183 2 0.394514 16.0076 4.5271 3.01998
184 1 -0.743339 6.41246 24.5298 3.01425
185 1 -0.761972 4.27285 3.02774 3.01865
186 1 -0.764102 2.13402 6.03355 3.01244
187 1 -0.764191 6.40471 12.0714 3.01895
188 1 -0.7645 0.0367277 9.06542 3.01241
189 1 -0.766583 10.6805 18.1257 3.02106
190 1 -0.754367 8.59106 21.0627 3.02096
191 2 0.436434 11.739 19.6281 3.01145
192 2 0.18079 11.7238 22.7616 3.01895
193 2 0.372167 3.19506 1.4852 3.01265
194 1 -0.764592 6.4082 6.0365 3.00106
195 2 0.409464 20.2786 16.608 3.01548
196 2 0.406537 16.0096 10.5686 3.01361
197 2 0.3943 3.20748 7.54208 3.00935
198 2 0.399561 7.46896 7.55134 3.00759
199 1 -0.762413 8.53658 3.02899 3.00525
200 2 0.390999 3.20744 13.5842 3.00843
201 2 0.407709 5.33142 9.06105 4.52771
202 2 0.413819 9.61122 15.0893 4.52601
203 2 0.392561 5.33443 6.03816 4.522
204 2 0.416517 1.06403 9.05559 4.52415
205 2 0.401678 9.61054 12.0796 4.5323
206 2 0.393569 18.1383 18.1121 4.53374
207 2 0.398342 9.6083 9.06107 4.52107
208 2 0.400612 18.1499 15.0878 4.53165
209 2 0.410872 9.60625 6.04097 4.5258
210 2 0.403092 1.06395 15.0975 4.53027
211 2 0.405357 18.1502 12.0759 4.52986
212 2 0.383437 18.1518 9.06208 4.53137
213 2 0.409418 5.34231 3.00808 4.52185
214 2 0.394883 1.06676 3.01487 4.52945
215 2 0.476769 18.1403 21.1576 4.53289
216 2 0.395639 13.8767 18.1169 4.52712
217 2 0.409904 1.06699 12.0742 4.52843
218 2 0.39109 9.60224 3.01919 4.53098
219 2 0.479703 5.33171 24.5118 4.52475
220 2 0.40855 18.1485 3.0102 4.53168
221 2 0.495644 9.5982 24.5121 4.52184
222 2 0.48207 18.1478 24.5211 4.52759
223 2 0.48905 13.8695 21.1491 4.52159
224 2 0.495005 5.34236 21.1609 4.53347
225 2 0.410066 13.8755 15.0921 4.52534
226 2 0.396366 5.33434 18.1127 4.53248
227 2 0.414849 13.87 12.0809 4.52912
228 2 0.395921 18.1386 6.03934 4.52273
229 2 0.398581 13.8733 6.03048 4.52864
230 2 0.484778 1.06851 21.1515 4.52792
231 2 0.399341 1.0699 6.04057 4.52229
232 2 0.413648 5.33112 15.0931 4.52888
233 2 0.396902 1.06742 18.1108 4.52166
234 2 0.405351 13.8698 3.01841 4.52975
235 2 0.410017 5.33777 12.0697 4.52223
236 2 0.48585 13.8792 24.5135 4.52849
237 2 0.491129 9.612 21.1522 4.52617
238 2 0.398883 13.8755 9.05469 4.53308
239 2 0.407542 9.61115 18.1114 4.52382
240 2 0.493355 1.08157 24.532 4.52146
241 2 0.401894 11.743 16.6047 6.02798
242 2 0.406426 3.20001 16.5991 6.03118
243 2 0.398507 3.20288 4.52348 6.03673
244 1 -0.758128 19.1813 21.0686 6.05383
245 1 -0.763436 10.6724 9.06426 6.05503
246 1 -0.763146 6.41077 3.02599 6.04731
247 2 0.19834 20.2811 22.7491 6.03629
248 2 0.391804 11.733 7.54373 6.03678
249 2 0.395604 11.7436 10.5715 6.04038
250 1 -0.766105 19.2287 15.0921 6.04112
251 2 0.376901 7.47335 1.48271 6.03764
252 2 0.417278 20.2702 13.5841 6.0331
253 2 0.396734 20.2782 16.6062 6.03432
254 2 0.404614 7.47654 4.53314 6.03307
255 1 -0.765421 19.2306 9.05521 6.05809
256 1 -0.76183 10.6835 3.01255 6.05257
257 1 -0.744739 8.55136 24.5279 6.0447
258 1 -0.764003 17.0797 12.0785 6.04211
259 2 0.398513 20.2724 10.5628 6.03302
260 2 0.399524 11.7346 1.48882 6.02926
261 2 0.401074 11.7343 4.53014 6.0333
262 1 -0.762499 19.2212 3.01354 6.04721
263 1 -0.745628 17.0818 24.5297 6.04189
264 2 0.387602 20.2772 1.49601 6.03255
265 2 0.399632 20.2742 4.52368 6.03118
266 1 -0.763551 2.13881 3.01752 6.05483
267 1 -0.756273 6.34934 21.0679 6.05553
268 1 -0.756825 2.08915 21.0795 6.05162
269 1 -0.764542 2.13055 9.06731 6.04243
270 1 -0.768978 12.7955 18.1323 6.03534
271 1 -0.76822 4.25876 18.1172 6.05389
272 2 0.432515 16.0047 19.6336 6.02966
273 2 0.191441 16.0238 22.7591 6.03391
274 1 -0.770285 0.0187921 18.1295 6.04909
275 2 0.422881 7.47349 19.6296 6.03825
276 2 0.173398 7.48432 22.7521 6.03495
277 1 -0.765573 0.0213659 6.04194 6.05221
278 1 -0.764864 14.9418 15.0991 6.04152
279 1 -0.763956 12.8109 12.0835 6.03802
280 2 0.423077 3.20149 19.6274 6.03758
281 2 0.39711 16.0091 13.5862 6.03451
282 2 0.394611 16.0053 16.6092 6.03229
283 2 0.194746 3.22073 22.7519 6.03041
284 1 -0.743342 4.26507 24.5243 6.04468
285 1 -0.747885 0.0200292 24.5208 6.0369
286 1 -0.764288 14.9398 9.06026 6.05704
287 1 -0.764663 6.40258 15.0891 6.04376
288 1 -0.762967 12.8081 6.03688 6.04669
289 1 -0.76566 4.27942 12.0815 6.04631
290 2 0.397261 16.0128 7.54373 6.03084
291 2 0.395762 16.0136 10.5663 6.03725
292 2 0.384166 3.20064 7.55175 6.03202
293 2 0.402189 7.46724 13.5782 6.03206
294 2 0.388943 7.467 16.6036 6.04089
295 2 0.394632 3.19608 10.5675 6.04082
296 1 -0.761697 14.9554 3.01516 6.04393
297 1 -0.745366 12.8054 24.5397 6.04206
298 1 -0.763699 8.5477 6.03602 6.04581
299 2 0.389543 16.0113 1.49082 6.04081
300 2 0.399554 16.0092 4.53007 6.02914
301 1 -0.766382 17.0704 18.1323 6.05193
302 1 -0.756921 10.6371 21.0665 6.04513
303 1 -0.762874 6.40307 9.06596 6.04026
304 1 -0.766087 2.14305 15.099 6.04088
305 1 -0.762385 17.0812 6.04272 6.05054
306 1 -0.767075 8.54533 18.122 6.03817
307 1 -0.762549 4.28075 6.03528 6.0554
308 2 0.445507 11.7348 19.6277 6.02937
309 2 0.179458 11.7591 22.7581 6.03877
310 1 -0.766565 0.0214025 12.0853 6.0454
311 2 0.388171 7.46975 7.54244 6.02808
312 2 0.397136 7.4663 10.5685 6.03719
313 1 -0.764424 10.6813 15.1024 6.03596
314 2 0.443776 20.2663 19.6255 6.04128
315 1 -0.76509 8.54623 12.0804 6.05386
316 2 0.399515 3.20763 13.5909 6.03764
317 2 0.399674 11.7357 13.5801 6.03492
318 2 0.382915 3.20646 1.48731 6.02814
319 2 0.411646 20.2788 7.54541 6.03781
320 1 -0.755534 14.9003 21.0834 6.03454
321 2 0.456356 9.60938 12.0795 7.54708
322 2 0.448968 1.06205 12.0731 7.5474
323 2 0.533501 18.1512 21.1586 7.54557
324 2 0.43637 18.1441 18.119 7.54938
325 2 0.463225 9.60712 9.06159 7.55338
326 2 0.449949 9.60728 6.03989 7.5545
327 2 0.454267 5.34264 3.00815 7.55324
328 2 0.44728 18.1437 15.0902 7.54881
329 2 0.447669 18.1404 12.071 7.55009
330 2 0.510225 5.33346 24.5096 7.54945
331 2 0.461488 18.1532 9.0561 7.5515
332 2 0.451262 18.1494 6.03862 7.55477
333 2 0.512772 1.08293 24.5345 7.54253
334 2 0.450179 9.61122 3.0151 7.55229
335 2 0.533578 9.60242 24.5113 7.54367
336 2 0.446761 18.1506 3.00748 7.55514
337 2 0.518168 18.1407 24.5149 7.54692
338 2 0.520364 13.8742 21.159 7.55303
339 2 0.430181 13.8726 18.1103 7.54749
340 2 0.542076 5.33036 21.1593 7.55413
341 2 0.447971 5.33745 18.1081 7.54503
342 2 0.530955 1.07459 21.1587 7.54321
343 2 0.456839 13.8719 15.0906 7.5468
344 2 0.452226 13.8718 12.0809 7.55513
345 2 0.4526 1.06409 18.1065 7.54355
346 2 0.467784 13.8716 9.04883 7.5446
347 2 0.450085 1.06606 9.05262 7.5524
348 2 0.453878 13.8803 6.033 7.54821
349 2 0.449438 5.33378 15.1003 7.54845
350 2 0.460699 5.33116 12.0814 7.54937
351 2 0.44219 13.8708 3.01125 7.54951
352 2 0.515737 13.8782 24.518 7.55296
353 2 0.459793 1.0639 6.03487 7.54963
354 2 0.522237 9.60531 21.1601 7.5512
355 2 0.461238 1.07172 3.02139 7.55175
356 2 0.43798 9.60353 18.1137 7.54856
357 2 0.45427 5.33947 9.05993 7.55394
358 2 0.471279 5.33686 6.03494 7.54607
359 2 0.448589 1.0642 15.0881 7.5447
360 2 0.440898 9.60632 15.0961 7.54379
361 1 -0.727215 10.6513 6.05275 8.99708
362 1 -0.728038 8.55226 9.08403 8.96082
363 1 -0.709025 6.41752 24.4846 8.95421
364 1 -0.725597 4.28169 3.00898 8.96835
365 2 0.442523 11.739 7.54959 9.07373
366 2 0.461556 11.7467 10.5677 9.06963
367 2 0.384872 7.47399 1.47896 9.07222
368 2 0.451006 7.46691 4.52801 9.06824
369 1 -0.726407 17.0875 15.0914 8.94326
370 2 0.401015 20.2698 13.5827 9.06925
371 2 0.410744 20.274 16.602 9.06701
372 1 -0.731958 19.2212 12.041 8.9441
373 1 -0.716223 10.6636 24.4916 8.95909
374 2 0.435139 20.2741 7.53801 9.07504
375 1 -0.726721 8.53927 3.03068 8.96638
376 2 0.464727 20.2801 10.5661 9.06869
377 2 0.390019 11.7355 1.4843 9.0692
378 2 0.438306 11.7453 4.52419 9.06821
379 1 -0.716223 19.2185 24.508 8.95734
380 1 -0.727633 17.0796 3.01893 8.96492
381 2 0.388079 20.2699 1.48036 9.06731
382 2 0.438004 20.2782 4.5281 9.07161
383 1 -0.725775 14.9531 18.13 8.94619
384 1 -0.716203 12.8446 21.089 8.95471
385 1 -0.728672 6.41367 18.1253 8.93616
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