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quack/input/molecule.Hu

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2021-10-15 21:01:56 +02:00
# nAt nEla nElb nCore nRyd
2 1 1 0 0
# Znuc x y z
X 0.0000000000 0.0000000000 0.0000000000
X 0.0000000000 0.0000000000 1.0000000000