Materials id 15079 / Cs4KLiGa2F12 / R-3m (166)

Phonon band structure

../../_images/mp-15079-band.png

Phonon DOS

../../_images/mp-15079-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-15079-tprops.png

POSCAR.yaml

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

lattice:
- [     6.2759463799999997,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -3.1379731799999999,     5.4351289899999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    30.7750903499999993 ] # c
points:
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  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 6.941000
- symbol: F  # 4
  coordinates: [  0.8110960300000000,  0.1889039700000000,  0.9508461200000000 ]
  mass: 18.998403
- symbol: F  # 5
  coordinates: [  0.9555253700000000,  0.4777626900000000,  0.7158205500000000 ]
  mass: 18.998403
- symbol: F  # 6
  coordinates: [  0.3778079600000000,  0.1889039700000000,  0.9508461200000000 ]
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- symbol: F  # 7
  coordinates: [  0.8110960300000000,  0.6221920399999999,  0.9508461200000000 ]
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- symbol: F  # 8
  coordinates: [  0.5222373100000000,  0.0444746300000000,  0.7158205500000000 ]
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- symbol: F  # 9
  coordinates: [  0.5222373100000000,  0.4777626900000000,  0.7158205500000000 ]
  mass: 18.998403
- symbol: F  # 10
  coordinates: [  0.5279755200000000,  0.0559510200000000,  0.8772310600000000 ]
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- symbol: F  # 11
  coordinates: [  0.8053578200000000,  0.1946421800000000,  0.7894356000000000 ]
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- symbol: F  # 12
  coordinates: [  0.8053578200000000,  0.6107156400000000,  0.7894356000000000 ]
  mass: 18.998403
- symbol: F  # 13
  coordinates: [  0.3892843600000000,  0.1946421800000000,  0.7894356000000000 ]
  mass: 18.998403
- symbol: F  # 14
  coordinates: [  0.9440489800000000,  0.4720244800000000,  0.8772310600000000 ]
  mass: 18.998403
- symbol: F  # 15
  coordinates: [  0.5279755200000000,  0.4720244800000000,  0.8772310600000000 ]
  mass: 18.998403
- symbol: F  # 16
  coordinates: [  0.4777626900000000,  0.5222373100000000,  0.2841794500000000 ]
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- symbol: F  # 17
  coordinates: [  0.6221920399999999,  0.8110960300000000,  0.0491538800000000 ]
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- symbol: F  # 18
  coordinates: [  0.0444746300000000,  0.5222373100000000,  0.2841794500000000 ]
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- symbol: F  # 19
  coordinates: [  0.4777626900000000,  0.9555253700000000,  0.2841794500000000 ]
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- symbol: F  # 20
  coordinates: [  0.1889039700000000,  0.3778079600000000,  0.0491538800000000 ]
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- symbol: F  # 21
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- symbol: F  # 22
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- symbol: F  # 23
  coordinates: [  0.4720244800000000,  0.5279755200000000,  0.1227689400000000 ]
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- symbol: F  # 24
  coordinates: [  0.4720244800000000,  0.9440489800000000,  0.1227689400000000 ]
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- symbol: F  # 25
  coordinates: [  0.0559510200000000,  0.5279755200000000,  0.1227689400000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.6107156400000000,  0.8053578200000000,  0.2105644000000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.1946421800000000,  0.8053578200000000,  0.2105644000000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.1444293600000000,  0.8555706400000000,  0.6175127900000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.2888587000000000,  0.1444293600000000,  0.3824872100000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.7111413000000000,  0.8555706400000000,  0.6175127900000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.1444293600000000,  0.2888587000000000,  0.6175127900000000 ]
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- symbol: F  # 32
  coordinates: [  0.8555706400000000,  0.7111413000000000,  0.3824872100000000 ]
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- symbol: F  # 33
  coordinates: [  0.8555706400000000,  0.1444293600000000,  0.3824872100000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.8613088500000000,  0.7226176900000000,  0.5438977300000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.1386911500000000,  0.8613088500000000,  0.4561022700000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.1386911500000000,  0.2773823100000000,  0.4561022700000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.7226176900000000,  0.8613088500000000,  0.4561022700000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.2773823100000000,  0.1386911500000000,  0.5438977300000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.8613088500000000,  0.1386911500000000,  0.5438977300000000 ]
  mass: 18.998403
- symbol: K  # 40
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 39.098300
- symbol: K  # 41
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 39.098300
- symbol: K  # 42
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 39.098300
- symbol: Ga # 43
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7497800600000000 ]
  mass: 69.723000
- symbol: Ga # 44
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9168866000000000 ]
  mass: 69.723000
- symbol: Ga # 45
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0831134000000000 ]
  mass: 69.723000
- symbol: Ga # 46
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  mass: 69.723000
- symbol: Ga # 47
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4164467300000000 ]
  mass: 69.723000
- symbol: Ga # 48
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5835532700000000 ]
  mass: 69.723000
- symbol: Cs # 49
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  mass: 132.905452
- symbol: Cs # 50
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7149794700000000 ]
  mass: 132.905452
- symbol: Cs # 51
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8668471000000000 ]
  mass: 132.905452
- symbol: Cs # 52
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7998195700000000 ]
  mass: 132.905452
- symbol: Cs # 53
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2850205300000000 ]
  mass: 132.905452
- symbol: Cs # 54
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0483128000000000 ]
  mass: 132.905452
- symbol: Cs # 55
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2001804300000000 ]
  mass: 132.905452
- symbol: Cs # 56
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1331529000000000 ]
  mass: 132.905452
- symbol: Cs # 57
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6183538600000000 ]
  mass: 132.905452
- symbol: Cs # 58
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3816461400000000 ]
  mass: 132.905452
- symbol: Cs # 59
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5335137700000000 ]
  mass: 132.905452
- symbol: Cs # 60
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4664862300000000 ]
  mass: 132.905452
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

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