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

@<TRIPOS>MOLECULE
SLV
3 2 1 0 0
SMALL
bcc
@<TRIPOS>ATOM
1 O -3.6160 1.6820 -0.0060 oh 1 SLV -0.383000
2 H -2.6270 1.6400 0.0040 ho 0 SLV 0.191000
3 H1 -3.9050 0.7620 0.2180 ho 0 SLV 0.191000
@<TRIPOS>BOND
1 1 2 1
2 1 3 1
@<TRIPOS>SUBSTRUCTURE
1 SLV 1 TEMP 0 **** **** 0 ROOT