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quack/examples/molecule.CO+

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2020-10-13 21:10:49 +02:00
# nAt nEla nElb nCore nRyd
2 7 6 0 0
# Znuc x y z
C 0.00000000 0.00000000 -1.20324172
O 0.00000000 0.00000000 0.90271821