mirror of https://github.com/phonopy/phonopy.git
30 lines
1.1 KiB
YAML
30 lines
1.1 KiB
YAML
lattice:
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- [ 5.690301476175671, 0.000000000000000, 0.000000000000000 ] # a
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- [ 0.000000000000000, 5.690301476175671, 0.000000000000000 ] # b
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- [ 0.000000000000000, 0.000000000000000, 5.690301476175671 ] # c
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points:
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- symbol: Na # 1
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coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ]
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mass: 22.989769
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- symbol: Na # 2
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coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]
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mass: 22.989769
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- symbol: Na # 3
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coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]
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mass: 22.989769
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- symbol: Na # 4
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coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]
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mass: 22.989769
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- symbol: Cl # 5
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coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ]
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mass: 35.453000
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- symbol: Cl # 6
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coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ]
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mass: 35.453000
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- symbol: Cl # 7
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coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ]
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mass: 35.453000
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- symbol: Cl # 8
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coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ]
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mass: 35.453000
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