mirror of https://github.com/phonopy/phono3py.git
39 lines
1.2 KiB
YAML
39 lines
1.2 KiB
YAML
lattice:
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- [ 3.2918783299999999, 0.0000000000000000, 0.0000000000000000 ] # a
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- [ 0.0000000000000000, 6.4164678799999999, 0.0000000000000000 ] # b
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- [ 0.0000000000000000, 0.0000000000000000, 4.9969270100000003 ] # c
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points:
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- symbol: N # 1
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coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.1095444300000000 ]
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mass: 14.006700
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- symbol: N # 2
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coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6095444300000000 ]
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mass: 14.006700
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- symbol: O # 3
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coordinates: [ 0.5000000000000000, 0.6654353800000000, 0.9730617300000000 ]
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mass: 15.999400
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- symbol: O # 4
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coordinates: [ 0.5000000000000000, 0.3345646200000000, 0.9730617300000000 ]
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mass: 15.999400
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- symbol: O # 5
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coordinates: [ 0.0000000000000000, 0.1654353800000000, 0.4730617300000000 ]
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mass: 15.999400
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- symbol: O # 6
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coordinates: [ 0.0000000000000000, 0.8345646200000000, 0.4730617300000000 ]
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mass: 15.999400
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- symbol: Ag # 7
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coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5443321400000000 ]
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mass: 107.868200
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- symbol: Ag # 8
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coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0443321400000000 ]
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mass: 107.868200
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poscar_order:
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- 1
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- 2
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- 3
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- 4
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- 5
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- 6
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- 7
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- 8
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