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quantum_package/tests/input/h2o2.xyz

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2018-12-28 16:09:36 +01:00
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H2O2 Geo: Experiment Mult: 1 symmetry: 18
H 0.819 0.817 0.422
H -0.819 -0.817 0.422
O 0.0 0.7375 -0.0528
O 0.0 -0.7375 -0.0528