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

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# nAt nEla nElb nCore nRyd
3 11 10 0 0
# Znuc x y z
N 0.00000000 0.00000000 -2.39343558
C 0.00000000 0.00000000 -0.07238136
O 0.00000000 0.00000000 2.14968523