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quack/examples/molecule.O3
2019-10-28 16:34:09 +01:00

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# nAt nEla nElb nCore nRyd
3 12 12 6 0
# Znuc x y z
O 0.0000 0.0000 0.0000
O 0.0000 2.05696689 1.26554959
O 0.0000 -2.05696689 1.26554959