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

CHARGE 0.00 ( 0 )
Formula: H2 O1
ATOM 1 O SLV 1 -3.616 1.682 -0.006 0.000000 O
ATOM 2 H SLV 0 -2.627 1.640 0.004 0.000000 H
ATOM 3 H1 SLV 0 -3.905 0.762 0.218 0.000000 H
BOND 1 1 2 0 O H
BOND 2 1 3 0 O H1