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

system
432
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1SLV H 2 0.475 0.314 0.301
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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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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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25SLV H 74 0.078 1.625 1.562
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29SLV H 86 0.560 0.364 1.978
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30SLV H 89 1.260 0.134 1.896
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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
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33SLV H 98 0.638 0.996 0.029
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34SLV H 101 1.391 1.977 0.148
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2.12280 2.12280 2.12280