A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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COMPND cmmd.xyz
AUTHOR GENERATED BY OPEN BABEL 3.1.0
HETATM 1 N AMK 1 -3.926 2.020 -0.015 1.00 0.00 N
HETATM 2 H AMK 1 -2.883 2.033 0.001 1.00 0.00 H
HETATM 3 H AMK 1 -4.264 3.001 -0.132 1.00 0.00 H
HETATM 4 H AMK 1 -4.264 1.664 0.905 1.00 0.00 H
#CONECT 1 3 2 4
#CONECT 2 1
#CONECT 3 1
#CONECT 4 1
MASTER 0 0 0 0 0 0 0 0 4 0 4 0
END