mp-21562-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 14.0199983499999998, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 17.3396681400000006, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 4.0349624200000003 ] # c
points:
- symbol: Se # 1
coordinates: [ 0.9756844000000000, 0.6043806000000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 2
coordinates: [ 0.0243156000000000, 0.3956194000000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 3
coordinates: [ 0.4756844000000000, 0.8956194000000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 4
coordinates: [ 0.5243156000000000, 0.1043806000000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 5
coordinates: [ 0.0941145400000000, 0.9120943500000001, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 6
coordinates: [ 0.9058854600000000, 0.0879056500000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 7
coordinates: [ 0.5941145400000000, 0.5879056499999999, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 8
coordinates: [ 0.4058854600000000, 0.4120943500000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 9
coordinates: [ 0.3069022000000000, 0.0200271700000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 10
coordinates: [ 0.6930978000000000, 0.9799728300000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 11
coordinates: [ 0.8069022000000000, 0.4799728300000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 12
coordinates: [ 0.1930978000000000, 0.5200271700000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 13
coordinates: [ 0.3176318200000000, 0.7857119299999999, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 14
coordinates: [ 0.6823681800000000, 0.2142880700000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 15
coordinates: [ 0.8176318200000000, 0.7142880700000001, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 16
coordinates: [ 0.1823681800000000, 0.2857119300000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 17
coordinates: [ 0.1125658300000000, 0.7490068800000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 18
coordinates: [ 0.8874341700000000, 0.2509931200000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 19
coordinates: [ 0.6125658300000000, 0.7509931200000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 20
coordinates: [ 0.3874341700000000, 0.2490068800000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 21
coordinates: [ 0.1124347600000000, 0.1168051800000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 22
coordinates: [ 0.8875652400000000, 0.8831948200000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 23
coordinates: [ 0.6124347600000000, 0.3831948200000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 24
coordinates: [ 0.3875652400000000, 0.6168051800000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: In # 25
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 114.818000
- symbol: In # 26
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 114.818000
- symbol: In # 27
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 114.818000
- symbol: In # 28
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 114.818000
- symbol: Sm # 29
coordinates: [ 0.7489118000000000, 0.6048211300000000, 0.5000000000000000 ]
mass: 150.360000
- symbol: Sm # 30
coordinates: [ 0.2510882000000000, 0.3951788700000000, 0.5000000000000000 ]
mass: 150.360000
- symbol: Sm # 31
coordinates: [ 0.2489118000000000, 0.8951788700000000, 0.0000000000000000 ]
mass: 150.360000
- symbol: Sm # 32
coordinates: [ 0.7510882000000000, 0.1048211300000000, 0.0000000000000000 ]
mass: 150.360000
- symbol: Sm # 33
coordinates: [ 0.9583868100000000, 0.7751957300000000, 0.5000000000000000 ]
mass: 150.360000
- symbol: Sm # 34
coordinates: [ 0.0416131900000000, 0.2248042700000000, 0.5000000000000000 ]
mass: 150.360000
- symbol: Sm # 35
coordinates: [ 0.4583868100000000, 0.7248042700000000, 0.0000000000000000 ]
mass: 150.360000
- symbol: Sm # 36
coordinates: [ 0.5416131900000000, 0.2751957300000000, 0.0000000000000000 ]
mass: 150.360000
- symbol: Sm # 37
coordinates: [ 0.1870308200000000, 0.6457079700000000, 0.5000000000000000 ]
mass: 150.360000
- symbol: Sm # 38
coordinates: [ 0.8129691800000000, 0.3542920300000000, 0.5000000000000000 ]
mass: 150.360000
- symbol: Sm # 39
coordinates: [ 0.6870308200000000, 0.8542920300000000, 0.0000000000000000 ]
mass: 150.360000
- symbol: Sm # 40
coordinates: [ 0.3129691800000000, 0.1457079700000000, 0.0000000000000000 ]
mass: 150.360000
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
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.