I-4 (82)¶

Date page updated: 2018-4-17
Space group type: I-4 (82) / I -4
Number of formula units (Z): 2
Phonon raw data: mp-17677-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-17677/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

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 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.3246217300000000,  0.2795558500000000,  0.4815665700000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.2204441500000000,  0.8246217300000001,  0.0184334300000000 ]
  mass: 15.999400
- 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
Citation¶

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.
License¶

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.