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quack/examples/molecule.F2BO
2020-10-13 21:10:49 +02:00

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# nAt nEla nElb nCore nRyd
4 16 15 0 0
# Znuc x y z
O 0.00000000 0.00000000 2.65260017
B 0.00000000 0.00000000 0.07681654
F 0.00000000 2.16433924 -1.13888019
F 0.00000000 -2.16433924 -1.13888019