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quack/examples/molecule.O3-TS
2020-01-17 13:45:02 +01:00

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# nAt nEla nElb nCore nRyd
3 12 12 0 0
# Znuc x y z
O 0.00000 0.47484 -0.95552
O -0.00000 -0.58637 0.00000
O 0.00000 0.47484 0.95552