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

2 years ago
8
C 1.02239 0.04254 0.08466
O 0.41209 0.95254 -0.45320
N 0.40972 -0.98915 0.69444
N 2.36659 -0.01654 0.11958
H -0.60100 -0.99244 0.69639
H 0.90581 -1.74231 1.13959
H 2.87526 0.73534 -0.32483
H 2.87621 -0.76297 0.56076