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quack/examples/molecule.O3

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2019-03-19 10:18:03 +01:00
# nAt nEl nCore nRyd
3 24 6 0
# Znuc x y z
8. 0.0000 0.0000 0.0000
8. 0.0000 2.05696689 1.26554959
8. 0.0000 -2.05696689 1.26554959