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 -3.616 1.682 -0.006 0.000000 O |
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ATOM 2 H SLV 0 -2.627 1.640 0.004 0.000000 H |
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ATOM 3 H1 SLV 0 -3.905 0.762 0.218 0.000000 H |
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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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