Materials id 572702 / CsAlF4 / Pnma (62)

Phonon band structure

../../_images/mp-572702-band.png

Phonon DOS

../../_images/mp-572702-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-572702-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [    10.6142967499999994,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     6.7411713700000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    17.5597889800000004 ] # c
points:
- symbol: Cs # 1
  coordinates: [  0.8812293100000000,  0.2500000000000000,  0.5447599500000000 ]
  mass: 132.905452
- symbol: Cs # 2
  coordinates: [  0.1936041500000000,  0.2500000000000000,  0.1824020500000000 ]
  mass: 132.905452
- symbol: Cs # 3
  coordinates: [  0.1187706900000000,  0.7500000000000000,  0.4552400500000000 ]
  mass: 132.905452
- symbol: Cs # 4
  coordinates: [  0.4235848700000000,  0.7500000000000000,  0.2767504400000000 ]
  mass: 132.905452
- symbol: Cs # 5
  coordinates: [  0.9235848700000000,  0.7500000000000000,  0.2232495600000000 ]
  mass: 132.905452
- symbol: Cs # 6
  coordinates: [  0.3063958500000000,  0.7500000000000000,  0.6824020500000000 ]
  mass: 132.905452
- symbol: Cs # 7
  coordinates: [  0.5764151300000000,  0.2500000000000000,  0.7232495600000000 ]
  mass: 132.905452
- symbol: Cs # 8
  coordinates: [  0.3812293100000000,  0.2500000000000000,  0.9552400500000000 ]
  mass: 132.905452
- symbol: Cs # 9
  coordinates: [  0.6936041500000000,  0.2500000000000000,  0.3175979500000000 ]
  mass: 132.905452
- symbol: Cs # 10
  coordinates: [  0.6187706900000000,  0.7500000000000000,  0.0447599500000000 ]
  mass: 132.905452
- symbol: Cs # 11
  coordinates: [  0.0764151300000000,  0.2500000000000000,  0.7767504400000000 ]
  mass: 132.905452
- symbol: Cs # 12
  coordinates: [  0.8063958500000000,  0.7500000000000000,  0.8175979500000000 ]
  mass: 132.905452
- symbol: Al # 13
  coordinates: [  0.7381820500000000,  0.2500000000000000,  0.9254070900000000 ]
  mass: 26.981539
- symbol: Al # 14
  coordinates: [  0.1982541100000000,  0.7500000000000000,  0.8721409100000000 ]
  mass: 26.981539
- symbol: Al # 15
  coordinates: [  0.7618179500000000,  0.7500000000000000,  0.4254070900000000 ]
  mass: 26.981539
- symbol: Al # 16
  coordinates: [  0.3017458900000000,  0.2500000000000000,  0.3721409100000000 ]
  mass: 26.981539
- symbol: Al # 17
  coordinates: [  0.2381820500000000,  0.2500000000000000,  0.5745929100000000 ]
  mass: 26.981539
- symbol: Al # 18
  coordinates: [  0.2618179500000000,  0.7500000000000000,  0.0745929100000000 ]
  mass: 26.981539
- symbol: Al # 19
  coordinates: [  0.8017458900000000,  0.2500000000000000,  0.1278590900000000 ]
  mass: 26.981539
- symbol: Al # 20
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 21
  coordinates: [  0.6982541100000000,  0.7500000000000000,  0.6278590900000000 ]
  mass: 26.981539
- symbol: Al # 22
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 23
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 24
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: F  # 25
  coordinates: [  0.9138976400000000,  0.4389127500000000,  0.0845601400000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.5861023600000000,  0.9389127500000000,  0.5845601400000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.1333392100000000,  0.9390131100000000,  0.0580100400000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.7905329000000000,  0.5510312900000000,  0.6611132100000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.6288513600000000,  0.4449377400000000,  0.9164479300000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.2146528400000000,  0.7500000000000000,  0.1718445700000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.2094671000000000,  0.0510312900000000,  0.3388867900000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.8666607900000000,  0.4390131100000000,  0.9419899600000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.9038800800000000,  0.2500000000000000,  0.2086870500000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.7778153900000000,  0.7500000000000000,  0.5324574800000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.7853471600000000,  0.2500000000000000,  0.8281554300000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.9138976400000000,  0.0610872500000000,  0.0845601400000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.2094671000000000,  0.4489687100000000,  0.3388867900000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.7221846100000000,  0.2500000000000000,  0.0324574800000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.6333392100000000,  0.5609868900000000,  0.4419899600000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.0614569300000000,  0.2500000000000000,  0.9926389500000000 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.2853471600000000,  0.2500000000000000,  0.6718445700000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.8711486400000000,  0.9449377400000000,  0.4164479300000000 ]
  mass: 18.998403
- symbol: F  # 43
  coordinates: [  0.3666607900000000,  0.0609868900000000,  0.5580100400000000 ]
  mass: 18.998403
- symbol: F  # 44
  coordinates: [  0.3711486400000000,  0.9449377400000000,  0.0835520700000000 ]
  mass: 18.998403
- symbol: F  # 45
  coordinates: [  0.1288513600000000,  0.4449377400000000,  0.5835520700000000 ]
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- symbol: F  # 46
  coordinates: [  0.4138976400000000,  0.0610872500000000,  0.4154398600000000 ]
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- symbol: F  # 47
  coordinates: [  0.6333392100000000,  0.9390131100000000,  0.4419899600000000 ]
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- symbol: F  # 48
  coordinates: [  0.2905329000000000,  0.5510312900000000,  0.8388867900000000 ]
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- symbol: F  # 49
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- symbol: F  # 50
  coordinates: [  0.5861023600000000,  0.5610872500000000,  0.5845601400000000 ]
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- symbol: F  # 51
  coordinates: [  0.1288513600000000,  0.0550622600000000,  0.5835520700000000 ]
  mass: 18.998403
- symbol: F  # 52
  coordinates: [  0.8666607900000000,  0.0609868900000000,  0.9419899600000000 ]
  mass: 18.998403
- symbol: F  # 53
  coordinates: [  0.0861023600000000,  0.9389127500000000,  0.9154398600000000 ]
  mass: 18.998403
- symbol: F  # 54
  coordinates: [  0.8711486400000000,  0.5550622600000000,  0.4164479300000000 ]
  mass: 18.998403
- symbol: F  # 55
  coordinates: [  0.3711486400000000,  0.5550622600000000,  0.0835520700000000 ]
  mass: 18.998403
- symbol: F  # 56
  coordinates: [  0.4038800800000000,  0.2500000000000000,  0.2913129500000000 ]
  mass: 18.998403
- symbol: F  # 57
  coordinates: [  0.9385430700000000,  0.7500000000000000,  0.0073610500000000 ]
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- symbol: F  # 58
  coordinates: [  0.4138976400000000,  0.4389127500000000,  0.4154398600000000 ]
  mass: 18.998403
- symbol: F  # 59
  coordinates: [  0.0861023600000000,  0.5610872500000000,  0.9154398600000000 ]
  mass: 18.998403
- symbol: F  # 60
  coordinates: [  0.3666607900000000,  0.4390131100000000,  0.5580100400000000 ]
  mass: 18.998403
- symbol: F  # 61
  coordinates: [  0.0961199200000000,  0.7500000000000000,  0.7913129500000000 ]
  mass: 18.998403
- symbol: F  # 62
  coordinates: [  0.7094671000000000,  0.0510312900000000,  0.1611132100000000 ]
  mass: 18.998403
- symbol: F  # 63
  coordinates: [  0.2221846100000000,  0.2500000000000000,  0.4675425200000000 ]
  mass: 18.998403
- symbol: F  # 64
  coordinates: [  0.6288513600000000,  0.0550622600000000,  0.9164479300000000 ]
  mass: 18.998403
- symbol: F  # 65
  coordinates: [  0.5961199200000000,  0.7500000000000000,  0.7086870500000000 ]
  mass: 18.998403
- symbol: F  # 66
  coordinates: [  0.7146528400000000,  0.7500000000000000,  0.3281554300000000 ]
  mass: 18.998403
- symbol: F  # 67
  coordinates: [  0.5614569300000000,  0.2500000000000000,  0.5073610500000000 ]
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- symbol: F  # 68
  coordinates: [  0.1333392100000000,  0.5609868900000000,  0.0580100400000000 ]
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- symbol: F  # 69
  coordinates: [  0.7094671000000000,  0.4489687100000000,  0.1611132100000000 ]
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- symbol: F  # 70
  coordinates: [  0.7905329000000000,  0.9489687100000000,  0.6611132100000000 ]
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- symbol: F  # 71
  coordinates: [  0.4385430700000000,  0.7500000000000000,  0.4926389500000000 ]
  mass: 18.998403
- symbol: F  # 72
  coordinates: [  0.2905329000000000,  0.9489687100000000,  0.8388867900000000 ]
  mass: 18.998403
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

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.

license