A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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436 lines
19 KiB

2 years ago
system
432
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1SLV H 2 0.475 0.314 0.301
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2SLV O 4 0.298 1.209 0.338
2SLV H 5 0.386 1.243 0.312
2SLV H1 6 0.236 1.236 0.268
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3SLV H 8 0.232 0.675 0.120
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5SLV H 14 0.657 1.388 1.200
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7SLV H 20 1.641 1.624 1.844
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8SLV O 22 1.809 1.503 0.923
8SLV H 23 1.782 1.555 1.000
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9SLV O 25 1.062 1.565 0.917
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22SLV H 65 0.091 1.288 1.749
22SLV H1 66 0.023 1.147 1.743
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23SLV H 68 1.253 0.068 0.582
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24SLV H 71 0.327 0.289 1.383
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25SLV H 74 0.078 1.625 1.562
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26SLV H 77 1.300 2.050 1.201
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27SLV H 80 2.082 0.395 0.572
27SLV H1 81 0.054 0.377 0.696
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29SLV H 86 0.560 0.364 1.978
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31SLV O 91 1.541 0.996 2.009
31SLV H 92 1.559 1.052 1.932
31SLV H1 93 1.469 1.040 2.059
32SLV O 94 0.833 0.875 0.674
32SLV H 95 0.793 0.962 0.697
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33SLV O 97 0.649 1.013 0.125
33SLV H 98 0.638 0.996 0.029
33SLV H1 99 0.559 1.020 0.161
34SLV O 100 1.480 2.013 0.164
34SLV H 101 1.391 1.977 0.148
34SLV H1 102 1.469 2.110 0.174
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112AMK H1 383 1.749 1.824 1.487
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116AMK H 398 1.286 0.268 0.515
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2.12280 2.12280 2.12280