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QuantumPackage/tests/input/co2.xyz
2019-01-25 11:39:31 +01:00

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CO2 Geo: Experiment Mult: 1 symmetry: 22
C 0.0 0.0 0.0
O 0.0 0.0 1.1621
O 0.0 0.0 -1.1621