A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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CHARGE 0.00 ( 0 ) |
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Formula: H2 O1 |
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ATOM 1 O SLV 1 1.060 -0.069 -0.043 0.000000 oh |
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ATOM 2 H SLV 0 2.019 -0.050 -0.042 0.000000 ho |
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ATOM 3 H1 SLV 0 0.758 0.840 0.014 0.000000 ho |
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BOND 1 1 2 0 O H |
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BOND 2 1 3 0 O H1
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