Materials id 4971 / K4Sn3Se8 / Ccce (68)¶
- Date page updated: 2018-4-17
- Space group type: Ccce (68) / C 2 2 -1bc
- Number of formula units (Z): 4
- Phonon raw data:
mp-4971-20180417.tar.lzma - Link to Materials Project: https://www.materialsproject.org/materials/mp-4971/
Phonon band structure¶
Phonon DOS¶
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
coordinates: [ 0.0000000000000000, 0.8945493799999999, 0.0000000000000000 ]
mass: 39.098300
- symbol: K # 2
coordinates: [ 0.0000000000000000, 0.1054506200000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: K # 3
coordinates: [ 0.5000000000000000, 0.1054506200000000, 0.5000000000000000 ]
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
coordinates: [ 0.0000000000000000, 0.7659749500000000, 0.0000000000000000 ]
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
coordinates: [ 0.5000000000000000, 0.3945493800000000, 0.0000000000000000 ]
mass: 39.098300
- 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
coordinates: [ 0.5000000000000000, 0.8738649200000000, 0.0000000000000000 ]
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 ]
mass: 118.710000
- symbol: Sn # 54
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 118.710000
- symbol: Sn # 55
coordinates: [ 0.0000000000000000, 0.3738649200000000, 0.0000000000000000 ]
mass: 118.710000
- symbol: Sn # 56
coordinates: [ 0.0000000000000000, 0.6261350800000000, 0.0000000000000000 ]
mass: 118.710000
- symbol: Sn # 57
coordinates: [ 0.5000000000000000, 0.6261350800000000, 0.5000000000000000 ]
mass: 118.710000
- 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.
