A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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8 lines
338 B

2 years ago
CHARGE 0.00 ( 0 )
Formula: H2 O1
ATOM 1 O SLV 1 1.060 -0.069 -0.043 -0.383000 31
ATOM 2 H SLV 0 2.019 -0.050 -0.042 0.191000 91
ATOM 3 H1 SLV 0 0.758 0.840 0.014 0.191000 91
BOND 1 1 2 0 O H
BOND 2 1 3 0 O H1