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quack/examples/molecule.H2O

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2019-03-19 10:18:03 +01:00
# nAt nEl nCore nRyd
3 10 2 0
# Znuc x y z
8. 0. 0. 0.
1. -1.430428706 0. -1.107156965
1. 1.430428706 0. -1.107156965