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QuAcK/examples/molecule.O3-TS

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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. 0.00000 0.47484 -0.95552
8. -0.00000 -0.58637 0.00000
8. 0.00000 0.47484 0.95552