mp-17677-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 15.7627666499999997, -0.0000000200000000, 0.0000000000000000 ] # a
- [ 0.0000000200000000, 15.7627666499999997, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 3.8537121900000000 ] # c
points:
- symbol: O # 1
coordinates: [ 0.8550976600000000, 0.6548668500000000, 0.4921584600000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.1548668500000000, 0.6449023400000000, 0.0078415400000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.8451331500000000, 0.3550976600000000, 0.0078415400000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.1449023400000000, 0.3451331500000000, 0.4921584600000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.9488728500000000, 0.4358256100000000, 0.5306760000000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.9358256100000000, 0.5511271500000000, 0.9693240000000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.0641743900000000, 0.4488728500000000, 0.9693240000000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.0511271500000000, 0.5641743900000000, 0.5306760000000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.7796461000000000, 0.4897478500000000, 0.4887650400000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.9897478500000000, 0.7203539000000000, 0.0112349600000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1130216300000000, 0.7470907600000000, 0.5080910600000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.2470907600000000, 0.3869783700000000, 0.9919089400000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.7529092400000000, 0.6130216300000000, 0.9919089400000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.8869783700000000, 0.2529092400000000, 0.5080910600000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.9467068600000000, 0.1158722100000000, 0.0012283900000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.6158722100000000, 0.5532931400000000, 0.4987716100000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3841277900000000, 0.4467068600000000, 0.4987716100000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.0532931400000000, 0.8841277900000000, 0.0012283900000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.2795558500000000, 0.6753782699999999, 0.5184334300000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1753782700000000, 0.2204441500000000, 0.9815665700000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.8246217300000001, 0.7795558500000001, 0.9815665700000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.7204441499999999, 0.3246217300000000, 0.5184334300000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.2203539000000000, 0.5102521500000000, 0.4887650400000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.0102521500000000, 0.2796461000000000, 0.0112349600000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.3550976600000000, 0.1548668500000000, 0.9921584600000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.6548668500000000, 0.1449023400000000, 0.5078415400000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.3451331500000000, 0.8550976600000000, 0.5078415400000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.6449023400000000, 0.8451331500000000, 0.9921584600000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.4488728500000000, 0.9358256100000000, 0.0306760000000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.4358256100000000, 0.0511271500000000, 0.4693240000000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.5641743900000000, 0.9488728500000000, 0.4693240000000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.5511271500000000, 0.0641743900000000, 0.0306760000000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.2796461000000000, 0.9897478500000000, 0.9887650400000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.4897478500000000, 0.2203539000000000, 0.5112349600000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.6130216300000000, 0.2470907600000000, 0.0080910600000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.7470907600000000, 0.8869783700000000, 0.4919089400000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.2529092400000000, 0.1130216300000000, 0.4919089400000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.3869783700000000, 0.7529092400000000, 0.0080910600000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.4467068600000000, 0.6158722100000000, 0.5012283900000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.1158722100000000, 0.0532931400000000, 0.9987716100000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.8841277900000000, 0.9467068600000000, 0.9987716100000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.5532931400000000, 0.3841277900000000, 0.5012283900000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.7795558500000001, 0.1753782700000000, 0.0184334300000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.6753782699999999, 0.7204441499999999, 0.4815665700000000 ]
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- symbol: O # 47
coordinates: [ 0.3246217300000000, 0.2795558500000000, 0.4815665700000000 ]
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- symbol: O # 48
coordinates: [ 0.2204441500000000, 0.8246217300000001, 0.0184334300000000 ]
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- symbol: O # 49
coordinates: [ 0.7203539000000000, 0.0102521500000000, 0.9887650400000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.5102521500000000, 0.7796461000000000, 0.5112349600000000 ]
mass: 15.999400
- symbol: P # 51
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 30.973762
- symbol: P # 52
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 30.973762
- symbol: Nb # 53
coordinates: [ 0.8864167500000000, 0.6705725500000000, 0.0051459600000000 ]
mass: 92.906380
- symbol: Nb # 54
coordinates: [ 0.1135832500000000, 0.3294274500000000, 0.0051459600000000 ]
mass: 92.906380
- symbol: Nb # 55
coordinates: [ 0.1705725500000000, 0.6135832500000000, 0.4948540400000000 ]
mass: 92.906380
- symbol: Nb # 56
coordinates: [ 0.1090505700000000, 0.7810964800000000, 0.0056867200000000 ]
mass: 92.906380
- symbol: Nb # 57
coordinates: [ 0.2810964800000000, 0.3909494300000000, 0.4943132800000000 ]
mass: 92.906380
- symbol: Nb # 58
coordinates: [ 0.7189035200000000, 0.6090505700000000, 0.4943132800000000 ]
mass: 92.906380
- symbol: Nb # 59
coordinates: [ 0.8909494300000000, 0.2189035200000000, 0.0056867200000000 ]
mass: 92.906380
- symbol: Nb # 60
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 92.906380
- symbol: Nb # 61
coordinates: [ 0.8294274500000000, 0.3864167500000000, 0.4948540400000000 ]
mass: 92.906380
- symbol: Nb # 62
coordinates: [ 0.3864167500000000, 0.1705725500000000, 0.5051459600000000 ]
mass: 92.906380
- symbol: Nb # 63
coordinates: [ 0.6135832500000000, 0.8294274500000000, 0.5051459600000000 ]
mass: 92.906380
- symbol: Nb # 64
coordinates: [ 0.6705725500000000, 0.1135832500000000, 0.9948540400000000 ]
mass: 92.906380
- symbol: Nb # 65
coordinates: [ 0.6090505700000000, 0.2810964800000000, 0.5056867200000000 ]
mass: 92.906380
- symbol: Nb # 66
coordinates: [ 0.7810964800000000, 0.8909494300000000, 0.9943132800000000 ]
mass: 92.906380
- symbol: Nb # 67
coordinates: [ 0.2189035200000000, 0.1090505700000000, 0.9943132800000000 ]
mass: 92.906380
- symbol: Nb # 68
coordinates: [ 0.3909494300000000, 0.7189035200000000, 0.5056867200000000 ]
mass: 92.906380
- symbol: Nb # 69
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 92.906380
- symbol: Nb # 70
coordinates: [ 0.3294274500000000, 0.8864167500000000, 0.9948540400000000 ]
mass: 92.906380
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
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.