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QuAcK/examples/molecule.PH2
2020-10-13 21:10:49 +02:00

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# nAt nEla nElb nCore nRyd
3 9 8 0 0
# Znuc x y z
P 0.00000000 0.00000000 0.11427641
H 0.00000000 1.91899987 -1.75604411
H 0.00000000 -1.91899987 -1.75604411