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quack/examples/molecule.NH2
2020-10-13 21:10:49 +02:00

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# nAt nEla nElb nCore nRyd
3 5 4 0 0
# Znuc x y z
N 0.00000000 0.00000000 0.15111603
H 0.00000000 1.51574744 -1.04982949
H 0.00000000 -1.51574744 -1.04982949