mirror of https://github.com/phonopy/phonopy.git
146 lines
6.3 KiB
YAML
146 lines
6.3 KiB
YAML
natom: 64
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displacements:
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- atom: 1
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direction:
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[ 1.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
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displacement:
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[ 0.0500000000000000, 0.0000000000000000, 0.0000000000000000 ]
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- atom: 33
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direction:
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[ 1.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
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displacement:
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[ 0.0500000000000000, 0.0000000000000000, 0.0000000000000000 ]
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lattice:
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- [ 21.506222854443202, 0.000000000000000, 0.000000000000000 ]
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- [ 0.000000000000000, 21.506222854443202, 0.000000000000000 ]
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- [ 0.000000000000000, 0.000000000000000, 21.506222854443202 ]
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atoms:
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- symbol: Na # 1
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position: [ 0.00000000000000, 0.00000000000000, 0.00000000000000 ]
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- symbol: Na # 2
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position: [ 0.50000000000000, 0.00000000000000, 0.00000000000000 ]
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- symbol: Na # 3
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position: [ 0.00000000000000, 0.50000000000000, 0.00000000000000 ]
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- symbol: Na # 4
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position: [ 0.50000000000000, 0.50000000000000, 0.00000000000000 ]
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- symbol: Na # 5
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position: [ 0.00000000000000, 0.00000000000000, 0.50000000000000 ]
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- symbol: Na # 6
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position: [ 0.50000000000000, 0.00000000000000, 0.50000000000000 ]
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- symbol: Na # 7
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position: [ 0.00000000000000, 0.50000000000000, 0.50000000000000 ]
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- symbol: Na # 8
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position: [ 0.50000000000000, 0.50000000000000, 0.50000000000000 ]
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- symbol: Na # 9
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position: [ 0.00000000000000, 0.25000000000000, 0.25000000000000 ]
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- symbol: Na # 10
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position: [ 0.50000000000000, 0.25000000000000, 0.25000000000000 ]
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- symbol: Na # 11
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position: [ 0.00000000000000, 0.75000000000000, 0.25000000000000 ]
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- symbol: Na # 12
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position: [ 0.50000000000000, 0.75000000000000, 0.25000000000000 ]
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- symbol: Na # 13
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position: [ 0.00000000000000, 0.25000000000000, 0.75000000000000 ]
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- symbol: Na # 14
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position: [ 0.50000000000000, 0.25000000000000, 0.75000000000000 ]
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- symbol: Na # 15
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position: [ 0.00000000000000, 0.75000000000000, 0.75000000000000 ]
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- symbol: Na # 16
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position: [ 0.50000000000000, 0.75000000000000, 0.75000000000000 ]
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- symbol: Na # 17
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position: [ 0.25000000000000, 0.00000000000000, 0.25000000000000 ]
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- symbol: Na # 18
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position: [ 0.75000000000000, 0.00000000000000, 0.25000000000000 ]
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- symbol: Na # 19
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position: [ 0.25000000000000, 0.50000000000000, 0.25000000000000 ]
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- symbol: Na # 20
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position: [ 0.75000000000000, 0.50000000000000, 0.25000000000000 ]
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- symbol: Na # 21
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position: [ 0.25000000000000, 0.00000000000000, 0.75000000000000 ]
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- symbol: Na # 22
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position: [ 0.75000000000000, 0.00000000000000, 0.75000000000000 ]
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- symbol: Na # 23
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position: [ 0.25000000000000, 0.50000000000000, 0.75000000000000 ]
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- symbol: Na # 24
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position: [ 0.75000000000000, 0.50000000000000, 0.75000000000000 ]
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- symbol: Na # 25
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position: [ 0.25000000000000, 0.25000000000000, 0.00000000000000 ]
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- symbol: Na # 26
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position: [ 0.75000000000000, 0.25000000000000, 0.00000000000000 ]
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- symbol: Na # 27
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position: [ 0.25000000000000, 0.75000000000000, 0.00000000000000 ]
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- symbol: Na # 28
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position: [ 0.75000000000000, 0.75000000000000, 0.00000000000000 ]
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- symbol: Na # 29
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position: [ 0.25000000000000, 0.25000000000000, 0.50000000000000 ]
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- symbol: Na # 30
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position: [ 0.75000000000000, 0.25000000000000, 0.50000000000000 ]
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- symbol: Na # 31
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position: [ 0.25000000000000, 0.75000000000000, 0.50000000000000 ]
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- symbol: Na # 32
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position: [ 0.75000000000000, 0.75000000000000, 0.50000000000000 ]
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- symbol: Cl # 33
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position: [ 0.25000000000000, 0.25000000000000, 0.25000000000000 ]
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- symbol: Cl # 34
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position: [ 0.75000000000000, 0.25000000000000, 0.25000000000000 ]
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- symbol: Cl # 35
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position: [ 0.25000000000000, 0.75000000000000, 0.25000000000000 ]
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- symbol: Cl # 36
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position: [ 0.75000000000000, 0.75000000000000, 0.25000000000000 ]
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- symbol: Cl # 37
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position: [ 0.25000000000000, 0.25000000000000, 0.75000000000000 ]
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- symbol: Cl # 38
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position: [ 0.75000000000000, 0.25000000000000, 0.75000000000000 ]
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- symbol: Cl # 39
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position: [ 0.25000000000000, 0.75000000000000, 0.75000000000000 ]
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- symbol: Cl # 40
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position: [ 0.75000000000000, 0.75000000000000, 0.75000000000000 ]
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- symbol: Cl # 41
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position: [ 0.25000000000000, 0.00000000000000, 0.00000000000000 ]
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- symbol: Cl # 42
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position: [ 0.75000000000000, 0.00000000000000, 0.00000000000000 ]
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- symbol: Cl # 43
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position: [ 0.25000000000000, 0.50000000000000, 0.00000000000000 ]
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- symbol: Cl # 44
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position: [ 0.75000000000000, 0.50000000000000, 0.00000000000000 ]
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- symbol: Cl # 45
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position: [ 0.25000000000000, 0.00000000000000, 0.50000000000000 ]
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- symbol: Cl # 46
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position: [ 0.75000000000000, 0.00000000000000, 0.50000000000000 ]
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- symbol: Cl # 47
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position: [ 0.25000000000000, 0.50000000000000, 0.50000000000000 ]
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- symbol: Cl # 48
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position: [ 0.75000000000000, 0.50000000000000, 0.50000000000000 ]
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- symbol: Cl # 49
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position: [ 0.00000000000000, 0.25000000000000, 0.00000000000000 ]
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- symbol: Cl # 50
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position: [ 0.50000000000000, 0.25000000000000, 0.00000000000000 ]
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- symbol: Cl # 51
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position: [ 0.00000000000000, 0.75000000000000, 0.00000000000000 ]
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- symbol: Cl # 52
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position: [ 0.50000000000000, 0.75000000000000, 0.00000000000000 ]
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- symbol: Cl # 53
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position: [ 0.00000000000000, 0.25000000000000, 0.50000000000000 ]
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- symbol: Cl # 54
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position: [ 0.50000000000000, 0.25000000000000, 0.50000000000000 ]
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- symbol: Cl # 55
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position: [ 0.00000000000000, 0.75000000000000, 0.50000000000000 ]
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- symbol: Cl # 56
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position: [ 0.50000000000000, 0.75000000000000, 0.50000000000000 ]
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- symbol: Cl # 57
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position: [ 0.00000000000000, 0.00000000000000, 0.25000000000000 ]
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- symbol: Cl # 58
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position: [ 0.50000000000000, 0.00000000000000, 0.25000000000000 ]
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- symbol: Cl # 59
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position: [ 0.00000000000000, 0.50000000000000, 0.25000000000000 ]
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- symbol: Cl # 60
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position: [ 0.50000000000000, 0.50000000000000, 0.25000000000000 ]
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- symbol: Cl # 61
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position: [ 0.00000000000000, 0.00000000000000, 0.75000000000000 ]
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- symbol: Cl # 62
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position: [ 0.50000000000000, 0.00000000000000, 0.75000000000000 ]
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- symbol: Cl # 63
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position: [ 0.00000000000000, 0.50000000000000, 0.75000000000000 ]
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- symbol: Cl # 64
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position: [ 0.50000000000000, 0.50000000000000, 0.75000000000000 ]
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