A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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ATOM 1 O SLV 1 1.060 -0.069 -0.043 1.00 0.00 |
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ATOM 2 H SLV 1 2.019 -0.050 -0.042 1.00 0.00 |
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ATOM 3 H1 SLV 1 0.758 0.840 0.014 1.00 0.00 |
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