Materials id 4971 / K4Sn3Se8 / bdt

Phonon band structure

../../_images/mp-4971-band.png

Phonon DOS

../../_images/mp-4971-dos.png

Thermal properties at constant volume

../../_images/mp-4971-tprops.png

POSCAR.yaml

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

lattice:
- [     8.1873470600000005,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    27.8134369100000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.1594690500000002 ] # c
points:
- symbol: K  # 1
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  mass: 39.098300
- symbol: K  # 2
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  mass: 39.098300
- symbol: K  # 3
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  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.5000000000000000,  0.8945493799999999,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.0000000000000000,  0.2340250500000000,  0.0000000000000000 ]
  mass: 39.098300
- symbol: K  # 6
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  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.5000000000000000,  0.7659749500000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.5000000000000000,  0.2340250500000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 9
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- symbol: K  # 10
  coordinates: [  0.5000000000000000,  0.6054506200000001,  0.0000000000000000 ]
  mass: 39.098300
- symbol: K  # 11
  coordinates: [  0.0000000000000000,  0.6054506200000001,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 12
  coordinates: [  0.0000000000000000,  0.3945493800000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 13
  coordinates: [  0.5000000000000000,  0.7340250500000000,  0.0000000000000000 ]
  mass: 39.098300
- symbol: K  # 14
  coordinates: [  0.5000000000000000,  0.2659749500000000,  0.0000000000000000 ]
  mass: 39.098300
- symbol: K  # 15
  coordinates: [  0.0000000000000000,  0.2659749500000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 16
  coordinates: [  0.0000000000000000,  0.7340250500000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: Se # 17
  coordinates: [  0.8344074400000000,  0.0610609200000000,  0.6654473300000000 ]
  mass: 78.960000
- symbol: Se # 18
  coordinates: [  0.8344074400000000,  0.9389390800000000,  0.3345526700000000 ]
  mass: 78.960000
- symbol: Se # 19
  coordinates: [  0.3344074400000000,  0.0610609200000000,  0.8345526700000000 ]
  mass: 78.960000
- symbol: Se # 20
  coordinates: [  0.1655925600000000,  0.0610609200000000,  0.3345526700000000 ]
  mass: 78.960000
- symbol: Se # 21
  coordinates: [  0.3344074400000000,  0.9389390800000000,  0.1654473300000000 ]
  mass: 78.960000
- symbol: Se # 22
  coordinates: [  0.6655925600000000,  0.0610609200000000,  0.1654473300000000 ]
  mass: 78.960000
- symbol: Se # 23
  coordinates: [  0.8151690100000000,  0.8272131700000001,  0.6850895000000000 ]
  mass: 78.960000
- symbol: Se # 24
  coordinates: [  0.1848309900000000,  0.1727868300000000,  0.6850895000000000 ]
  mass: 78.960000
- symbol: Se # 25
  coordinates: [  0.8151690100000000,  0.1727868300000000,  0.3149105000000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.1848309900000000,  0.8272131700000001,  0.3149105000000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.6848309900000000,  0.1727868300000000,  0.8149105000000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.3151690100000000,  0.8272131700000001,  0.8149105000000000 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.6848309900000000,  0.8272131700000001,  0.1850895000000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.3151690100000000,  0.1727868300000000,  0.1850895000000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.6655925600000000,  0.9389390800000000,  0.8345526700000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.1655925600000000,  0.9389390800000000,  0.6654473300000000 ]
  mass: 78.960000
- symbol: Se # 33
  coordinates: [  0.3344074400000000,  0.5610609200000000,  0.6654473300000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.3344074400000000,  0.4389390800000000,  0.3345526700000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.8344074400000000,  0.5610609200000000,  0.8345526700000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.6655925600000000,  0.5610609200000000,  0.3345526700000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.8344074400000000,  0.4389390800000000,  0.1654473300000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.1655925600000000,  0.5610609200000000,  0.1654473300000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.3151690100000000,  0.3272131700000000,  0.6850895000000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.6848309900000000,  0.6727868299999999,  0.6850895000000000 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.3151690100000000,  0.6727868299999999,  0.3149105000000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.6848309900000000,  0.3272131700000000,  0.3149105000000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.1848309900000000,  0.6727868299999999,  0.8149105000000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.8151690100000000,  0.3272131700000000,  0.8149105000000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.1848309900000000,  0.3272131700000000,  0.1850895000000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.8151690100000000,  0.6727868299999999,  0.1850895000000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.1655925600000000,  0.4389390800000000,  0.8345526700000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.6655925600000000,  0.4389390800000000,  0.6654473300000000 ]
  mass: 78.960000
- symbol: Sn # 49
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  mass: 118.710000
- symbol: Sn # 50
  coordinates: [  0.5000000000000000,  0.1261350800000000,  0.0000000000000000 ]
  mass: 118.710000
- symbol: Sn # 51
  coordinates: [  0.0000000000000000,  0.1261350800000000,  0.5000000000000000 ]
  mass: 118.710000
- symbol: Sn # 52
  coordinates: [  0.0000000000000000,  0.8738649200000000,  0.5000000000000000 ]
  mass: 118.710000
- symbol: Sn # 53
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
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- symbol: Sn # 54
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
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- symbol: Sn # 55
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- symbol: Sn # 56
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- symbol: Sn # 57
  coordinates: [  0.5000000000000000,  0.6261350800000000,  0.5000000000000000 ]
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- symbol: Sn # 58
  coordinates: [  0.5000000000000000,  0.3738649200000000,  0.5000000000000000 ]
  mass: 118.710000
- symbol: Sn # 59
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 118.710000
- symbol: Sn # 60
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 118.710000
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