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my_data.CHO
107 lines (101 loc) · 3.4 KB
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my_data.CHO
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# CHO example
90 atoms
3 atom types
0 25.000 xlo xhi
0 25.000 ylo yhi
0 25.000 zlo zhi
Masses
1 1.0080
2 12.0107
3 15.9994
Atoms
1 2 1.0 0.92292 7.57901 7.27109
2 1 1.0 0.0749299 6.87776 7.16945
3 1 1.0 1.7179 7.30413 6.55493
4 1 1.0 1.32123 7.52687 8.30098
5 1 1.0 0.575124 8.60699 7.06073
6 2 1.0 6.36049 4.40858 4.73676
7 1 1.0 5.73003 3.5778 5.10081
8 1 1.0 5.90682 5.37164 5.03294
9 1 1.0 6.43498 4.36131 3.63562
10 1 1.0 7.37025 4.32675 5.17846
11 2 1.0 8.03206 9.66943 5.42089
12 1 1.0 8.90925 9.56167 6.08429
13 1 1.0 7.70646 10.7255 5.4076
14 1 1.0 7.2086 9.03536 5.79713
15 1 1.0 8.30109 9.35279 4.39633
16 2 1.0 10.7292 3.92095 6.6651
17 1 1.0 11.4259 4.18169 7.48209
18 1 1.0 11.0549 4.41785 5.73287
19 1 1.0 9.71031 4.25903 6.9273
20 1 1.0 10.7278 2.82571 6.5175
21 2 1.0 5.29647 2.16122 9.91628
22 1 1.0 4.43891 2.10589 10.6107
23 1 1.0 4.96226 1.89223 8.89826
24 1 1.0 6.08218 1.45598 10.2431
25 1 1.0 5.70017 3.18999 9.91136
26 2 1.0 1.88263 0.629915 8.14322
27 1 1.0 0.877071 0.723204 8.59266
28 1 1.0 2.62678 0.452275 8.9406
29 1 1.0 2.13393 1.56338 7.6077
30 1 1.0 1.89472 -0.216356 7.43269
31 2 1.0 5.70729 0.716046 2.77926
32 1 1.0 5.38526 -0.0561152 3.50105
33 1 1.0 4.94182 0.82698 1.99037
34 1 1.0 6.66528 0.411423 2.32261
35 1 1.0 5.83734 1.67838 3.30529
36 2 1.0 9.4567 6.11514 -0.769281
37 1 1.0 9.48453 5.30466 -1.51984
38 1 1.0 8.78425 6.91909 -1.1181
39 1 1.0 10.4745 6.52205 -0.63038
40 1 1.0 9.08567 5.71701 0.192366
41 2 1.0 9.96829 2.13266 -0.130706
42 1 1.0 10.0547 1.07204 -0.426716
43 1 1.0 9.99209 2.76939 -1.03367
44 1 1.0 10.8134 2.40089 0.52959
45 1 1.0 9.01532 2.28914 0.406569
46 2 1.0 2.29184 2.00173 4.29179
47 1 1.0 1.48133 2.02293 3.54127
48 1 1.0 2.35708 0.992458 4.73689
49 1 1.0 2.08094 2.74157 5.08434
50 1 1.0 3.25201 2.25074 3.80493
51 3 1.0 4.74171 6.1953 9.91673
52 3 1.0 5.61215 6.44306 10.717
53 3 1.0 2.29308 11.8292 0.87499
54 3 1.0 1.59947 10.8451 0.781306
55 3 1.0 6.80012 -2.17951 9.06362
56 3 1.0 6.69341 -1.08619 8.56256
57 3 1.0 2.63711 7.1045 1.14743
58 3 1.0 2.19988 7.59279 0.133033
59 3 1.0 3.76819 3.85955 7.0984
60 3 1.0 3.40291 4.9895 7.31816
61 3 1.0 13.0033 6.16323 4.10612
62 3 1.0 14.0641 5.61246 4.27925
63 3 1.0 4.73367 7.66482 6.25945
64 3 1.0 4.38622 7.93933 7.38348
65 3 1.0 5.03258 0.981149 6.24516
66 3 1.0 4.71137 -0.182626 6.27188
67 3 1.0 8.49244 1.33154 7.8133
68 3 1.0 7.68186 2.1118 7.37324
69 3 1.0 4.38479 4.32913 1.67502
70 3 1.0 3.23299 3.97708 1.58621
71 3 1.0 7.91311 6.55072 7.12039
72 3 1.0 6.97191 6.04202 7.6823
73 3 1.0 5.26377 7.16812 2.73957
74 3 1.0 5.81128 8.04663 3.36119
75 3 1.0 3.01305 9.50025 3.14433
76 3 1.0 2.83707 9.06579 4.25767
77 3 1.0 4.80995 9.35257 0.506727
78 3 1.0 4.26838 9.74853 -0.497506
79 3 1.0 -0.176682 -2.80266 1.89772
80 3 1.0 -0.0796592 -2.00303 2.7977
81 3 1.0 1.94559 3.59349 9.83955
82 3 1.0 1.82387 4.78997 9.94655
83 3 1.0 11.3767 5.07287 1.79093
84 3 1.0 10.9643 4.33419 2.65304
85 3 1.0 10.6327 9.35821 9.91102
86 3 1.0 9.79314 9.65125 9.09355
87 3 1.0 7.84623 -2.44274 1.04367
88 3 1.0 8.17014 -1.30534 0.798299
89 3 1.0 9.59725 6.57632 4.3949
90 3 1.0 8.7177 6.61845 3.56755