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QuAcK/examples/molecule.H2O
2020-01-17 13:45:02 +01:00

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# nAt nEla nElb nCore nRyd
3 5 5 0 0
# Znuc x y z
O. 0. 0. 0.
H -1.430428706 0. -1.107156965
H 1.430428706 0. -1.107156965