mp-6310-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
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- [ -4.7072260999999997, 8.1531547700000004, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 17.5428279399999987 ] # c
points:
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mass: 10.811000
- symbol: B # 2
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- symbol: B # 3
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- symbol: B # 4
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- symbol: B # 5
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- symbol: B # 6
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- symbol: B # 7
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- symbol: B # 8
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- symbol: B # 9
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- symbol: B # 10
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- symbol: B # 11
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mass: 10.811000
- symbol: B # 12
coordinates: [ 0.3327644600000000, 0.3327644600000000, 0.7497598400000000 ]
mass: 10.811000
- symbol: B # 13
coordinates: [ 0.6740693400000000, 0.6740693400000000, 0.0765289000000000 ]
mass: 10.811000
- symbol: B # 14
coordinates: [ 0.0000000000000000, 0.6740693400000000, 0.5765289000000000 ]
mass: 10.811000
- symbol: B # 15
coordinates: [ 0.6740693400000000, 0.0000000000000000, 0.5765289000000000 ]
mass: 10.811000
- symbol: B # 16
coordinates: [ 0.3259306600000000, 0.0000000000000000, 0.0765289000000000 ]
mass: 10.811000
- symbol: B # 17
coordinates: [ 0.0000000000000000, 0.3259306600000000, 0.0765289000000000 ]
mass: 10.811000
- symbol: B # 18
coordinates: [ 0.3259306600000000, 0.3259306600000000, 0.5765289000000000 ]
mass: 10.811000
- symbol: O # 19
coordinates: [ 0.8521493900000000, 0.6671435300000000, 0.7502384500000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.0000000000000000, 0.8057633199999999, 0.9305456600000001 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.8057633199999999, 0.0000000000000000, 0.9305456600000001 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.1942366800000000, 0.0000000000000000, 0.4305456600000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.0000000000000000, 0.1942366800000000, 0.4305456600000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6604697899999999, 0.1475725000000000, 0.9146883600000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.1799489000000000, 0.1799489000000000, 0.5863023600000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.0000000000000000, 0.1799489000000000, 0.0863023600000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1799489000000000, 0.0000000000000000, 0.0863023600000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.8200511000000000, 0.0000000000000000, 0.5863023600000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.0000000000000000, 0.8200511000000000, 0.5863023600000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.8200511000000000, 0.8200511000000000, 0.0863023600000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.3257591100000000, 0.4726050300000000, 0.5713133900000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.8531540800000000, 0.3257591100000000, 0.0713133900000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.4726050300000000, 0.1468459200000000, 0.0713133900000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.5273949700000000, 0.8531540800000000, 0.5713133900000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.1468459200000000, 0.6742408900000000, 0.5713133900000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.6742408900000000, 0.5273949700000000, 0.0713133900000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.1468459200000000, 0.4726050300000000, 0.0713133900000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.3257591100000000, 0.8531540800000000, 0.0713133900000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.5273949700000000, 0.6742408900000000, 0.0713133900000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.4726050300000000, 0.3257591100000000, 0.5713133900000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.8531540800000000, 0.5273949700000000, 0.5713133900000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.6742408900000000, 0.1468459200000000, 0.5713133900000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.1850058600000000, 0.3328564700000000, 0.7502384500000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.8521493900000000, 0.1850058600000000, 0.2502384500000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.3328564700000000, 0.1478506100000000, 0.2502384500000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.6671435300000000, 0.8521493900000000, 0.7502384500000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.1478506100000000, 0.8149941400000000, 0.7502384500000000 ]
mass: 15.999400
- symbol: O # 48
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mass: 15.999400
- symbol: O # 49
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mass: 15.999400
- symbol: O # 50
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mass: 15.999400
- symbol: O # 51
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mass: 15.999400
- symbol: O # 52
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mass: 15.999400
- symbol: O # 53
coordinates: [ 0.8057633199999999, 0.8057633199999999, 0.4305456600000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.8149941400000000, 0.1478506100000000, 0.7502384500000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.4806024000000000, 0.4806024000000000, 0.7495640099999999 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.0000000000000000, 0.4806024000000000, 0.2495640100000000 ]
mass: 15.999400
- symbol: O # 57
coordinates: [ 0.4806024000000000, 0.0000000000000000, 0.2495640100000000 ]
mass: 15.999400
- symbol: O # 58
coordinates: [ 0.5193976000000000, 0.0000000000000000, 0.7495640099999999 ]
mass: 15.999400
- symbol: O # 59
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mass: 15.999400
- symbol: O # 60
coordinates: [ 0.5193976000000000, 0.5193976000000000, 0.2495640100000000 ]
mass: 15.999400
- symbol: O # 61
coordinates: [ 0.3395302100000000, 0.4871027100000000, 0.9146883600000000 ]
mass: 15.999400
- symbol: O # 62
coordinates: [ 0.8524275000000000, 0.3395302100000000, 0.4146883600000000 ]
mass: 15.999400
- symbol: O # 63
coordinates: [ 0.4871027100000000, 0.1475725000000000, 0.4146883600000000 ]
mass: 15.999400
- symbol: O # 64
coordinates: [ 0.5128972900000000, 0.8524275000000000, 0.9146883600000000 ]
mass: 15.999400
- symbol: O # 65
coordinates: [ 0.1475725000000000, 0.6604697899999999, 0.9146883600000000 ]
mass: 15.999400
- symbol: O # 66
coordinates: [ 0.6604697899999999, 0.5128972900000000, 0.4146883600000000 ]
mass: 15.999400
- symbol: O # 67
coordinates: [ 0.1475725000000000, 0.4871027100000000, 0.4146883600000000 ]
mass: 15.999400
- symbol: O # 68
coordinates: [ 0.3395302100000000, 0.8524275000000000, 0.4146883600000000 ]
mass: 15.999400
- symbol: O # 69
coordinates: [ 0.5128972900000000, 0.6604697899999999, 0.4146883600000000 ]
mass: 15.999400
- symbol: O # 70
coordinates: [ 0.4871027100000000, 0.3395302100000000, 0.9146883600000000 ]
mass: 15.999400
- symbol: O # 71
coordinates: [ 0.8524275000000000, 0.5128972900000000, 0.9146883600000000 ]
mass: 15.999400
- symbol: O # 72
coordinates: [ 0.1942366800000000, 0.1942366800000000, 0.9305456600000001 ]
mass: 15.999400
- symbol: Y # 73
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0031371400000000 ]
mass: 88.905850
- symbol: Y # 74
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5031371400000000 ]
mass: 88.905850
- symbol: Y # 75
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9979385600000000 ]
mass: 88.905850
- symbol: Y # 76
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4979385600000000 ]
mass: 88.905850
- symbol: Y # 77
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.4979385600000000 ]
mass: 88.905850
- symbol: Y # 78
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9979385600000000 ]
mass: 88.905850
- symbol: Ba # 79
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2768139600000000 ]
mass: 137.327000
- symbol: Ba # 80
coordinates: [ 0.0000000000000000, 0.6538226100000000, 0.1308741300000000 ]
mass: 137.327000
- symbol: Ba # 81
coordinates: [ 0.6538226100000000, 0.0000000000000000, 0.1308741300000000 ]
mass: 137.327000
- symbol: Ba # 82
coordinates: [ 0.3461773900000000, 0.0000000000000000, 0.6308741300000000 ]
mass: 137.327000
- symbol: Ba # 83
coordinates: [ 0.0000000000000000, 0.3461773900000000, 0.6308741300000000 ]
mass: 137.327000
- symbol: Ba # 84
coordinates: [ 0.3461773900000000, 0.3461773900000000, 0.1308741300000000 ]
mass: 137.327000
- symbol: Ba # 85
coordinates: [ 0.6538226100000000, 0.6538226100000000, 0.6308741300000000 ]
mass: 137.327000
- symbol: Ba # 86
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7768139600000000 ]
mass: 137.327000
- symbol: Ba # 87
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.7768139600000000 ]
mass: 137.327000
- symbol: Ba # 88
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.2768139600000000 ]
mass: 137.327000
- symbol: Ba # 89
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7191198700000000 ]
mass: 137.327000
- symbol: Ba # 90
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2191198700000000 ]
mass: 137.327000
- symbol: Ba # 91
coordinates: [ 0.3197423900000000, 0.3197423900000000, 0.3701913400000000 ]
mass: 137.327000
- symbol: Ba # 92
coordinates: [ 0.0000000000000000, 0.3197423900000000, 0.8701913400000000 ]
mass: 137.327000
- symbol: Ba # 93
coordinates: [ 0.3197423900000000, 0.0000000000000000, 0.8701913400000000 ]
mass: 137.327000
- symbol: Ba # 94
coordinates: [ 0.6802576100000000, 0.0000000000000000, 0.3701913400000000 ]
mass: 137.327000
- symbol: Ba # 95
coordinates: [ 0.0000000000000000, 0.6802576100000000, 0.3701913400000000 ]
mass: 137.327000
- symbol: Ba # 96
coordinates: [ 0.6802576100000000, 0.6802576100000000, 0.8701913400000000 ]
mass: 137.327000
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.