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qp-demo/examples/1_hcn/hcn.xyz

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2019-11-06 14:40:50 +01:00
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HCN Geo: Experiment Mult: 1 symmetry: 14
C 0.0 0.0 0.0
H 0.0 0.0 1.064
N 0.0 0.0 -1.156