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quack/examples/molecule.H2PO
2020-10-13 21:10:49 +02:00

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# nAt nEla nElb nCore nRyd
4 13 12 0 0
# Znuc x y z
P 0.00000000 0.87766783 -0.10010856
O 0.00000000 -1.95912323 0.05701315
H 2.08101554 2.05955113 1.08591181
H -2.08101554 2.05955113 1.08591181