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quantum_package/tests/input/h2o.xyz

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2016-01-05 01:04:46 +01:00
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XYZ file: coordinates in Angstrom
H 0.7510000000 0.1940000000 0.0000000000
O 0.0000000000 -0.3880000000 0.0000000000
H -0.7510000000 0.1940000000 0.0000000000