mp-17791-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 12.7856457399999996, 0.0000000000000000, 0.0181144600000000 ] # a
- [ 0.0000000000000000, 7.3472065400000002, 0.0000000000000000 ] # b
- [ -4.4088254200000003, 0.0000000000000000, 11.9869368699999992 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.4101622400000000, 0.7325426900000001, 0.6039133600000000 ]
mass: 28.085500
- symbol: Si # 2
coordinates: [ 0.4101622400000000, 0.2674573100000000, 0.1039133600000000 ]
mass: 28.085500
- symbol: Si # 3
coordinates: [ 0.9101622400000000, 0.2325426900000000, 0.6039133600000000 ]
mass: 28.085500
- symbol: Si # 4
coordinates: [ 0.9101622400000000, 0.7674573099999999, 0.1039133600000000 ]
mass: 28.085500
- symbol: Se # 5
coordinates: [ 0.2907085900000000, 0.7328725500000000, 0.2339000200000000 ]
mass: 78.960000
- symbol: Se # 6
coordinates: [ 0.7907085900000000, 0.7671274500000000, 0.7339000200000000 ]
mass: 78.960000
- symbol: Se # 7
coordinates: [ 0.4880574800000000, 0.4858264300000000, 0.5546795799999999 ]
mass: 78.960000
- symbol: Se # 8
coordinates: [ 0.4880574800000000, 0.5141735700000000, 0.0546795800000000 ]
mass: 78.960000
- symbol: Se # 9
coordinates: [ 0.2226727600000000, 0.2539013300000000, 0.0582448700000000 ]
mass: 78.960000
- symbol: Se # 10
coordinates: [ 0.7226727600000000, 0.2460986700000000, 0.5582448700000000 ]
mass: 78.960000
- symbol: Se # 11
coordinates: [ 0.4872533500000000, 0.7830080699999999, 0.7906046300000000 ]
mass: 78.960000
- symbol: Se # 12
coordinates: [ 0.4872533500000000, 0.2169919300000000, 0.2906046300000000 ]
mass: 78.960000
- symbol: Se # 13
coordinates: [ 0.6661297900000001, 0.2490054800000000, 0.8542653000000000 ]
mass: 78.960000
- symbol: Se # 14
coordinates: [ 0.6661297900000001, 0.7509945200000000, 0.3542653000000000 ]
mass: 78.960000
- symbol: Se # 15
coordinates: [ 0.4494660400000000, 0.9798204000000000, 0.5152360600000000 ]
mass: 78.960000
- symbol: Se # 16
coordinates: [ 0.4494660400000000, 0.0201796000000000, 0.0152360600000000 ]
mass: 78.960000
- symbol: Se # 17
coordinates: [ 0.7907085900000000, 0.2328725500000000, 0.2339000200000000 ]
mass: 78.960000
- symbol: Se # 18
coordinates: [ 0.2907085900000000, 0.2671274500000000, 0.7339000200000000 ]
mass: 78.960000
- symbol: Se # 19
coordinates: [ 0.9880574800000000, 0.9858264300000000, 0.5546795799999999 ]
mass: 78.960000
- symbol: Se # 20
coordinates: [ 0.9880574800000000, 0.0141735700000000, 0.0546795800000000 ]
mass: 78.960000
- symbol: Se # 21
coordinates: [ 0.7226727600000000, 0.7539013300000000, 0.0582448700000000 ]
mass: 78.960000
- symbol: Se # 22
coordinates: [ 0.2226727600000000, 0.7460986700000000, 0.5582448700000000 ]
mass: 78.960000
- symbol: Se # 23
coordinates: [ 0.9872533500000000, 0.2830080700000000, 0.7906046300000000 ]
mass: 78.960000
- symbol: Se # 24
coordinates: [ 0.9872533500000000, 0.7169919300000001, 0.2906046300000000 ]
mass: 78.960000
- symbol: Se # 25
coordinates: [ 0.1661297900000000, 0.7490054800000000, 0.8542653000000000 ]
mass: 78.960000
- symbol: Se # 26
coordinates: [ 0.1661297900000000, 0.2509945200000000, 0.3542653000000000 ]
mass: 78.960000
- symbol: Se # 27
coordinates: [ 0.9494660400000000, 0.4798204000000000, 0.5152360600000000 ]
mass: 78.960000
- symbol: Se # 28
coordinates: [ 0.9494660400000000, 0.5201796000000000, 0.0152360600000000 ]
mass: 78.960000
- symbol: Cd # 29
coordinates: [ 0.4751519500000000, 0.1983195200000000, 0.6893265500000000 ]
mass: 112.411000
- symbol: Cd # 30
coordinates: [ 0.4751519500000000, 0.8016804800000000, 0.1893265500000000 ]
mass: 112.411000
- symbol: Cd # 31
coordinates: [ 0.8458624700000000, 0.0725345700000000, 0.8478862100000000 ]
mass: 112.411000
- symbol: Cd # 32
coordinates: [ 0.3458624700000000, 0.4274654300000000, 0.3478862100000000 ]
mass: 112.411000
- symbol: Cd # 33
coordinates: [ 0.1587118400000000, 0.6068409299999999, 0.0410202300000000 ]
mass: 112.411000
- symbol: Cd # 34
coordinates: [ 0.6587118400000000, 0.8931590700000001, 0.5410202300000000 ]
mass: 112.411000
- symbol: Cd # 35
coordinates: [ 0.6856235400000000, 0.6052856400000000, 0.8567232000000000 ]
mass: 112.411000
- symbol: Cd # 36
coordinates: [ 0.1856235400000000, 0.8947143600000000, 0.3567232000000000 ]
mass: 112.411000
- symbol: Cd # 37
coordinates: [ 0.9751519500000000, 0.6983195200000000, 0.6893265500000000 ]
mass: 112.411000
- symbol: Cd # 38
coordinates: [ 0.9751519500000000, 0.3016804800000000, 0.1893265500000000 ]
mass: 112.411000
- symbol: Cd # 39
coordinates: [ 0.3458624700000000, 0.5725345700000000, 0.8478862100000000 ]
mass: 112.411000
- symbol: Cd # 40
coordinates: [ 0.8458624700000000, 0.9274654300000000, 0.3478862100000000 ]
mass: 112.411000
- symbol: Cd # 41
coordinates: [ 0.6587118400000000, 0.1068409300000000, 0.0410202300000000 ]
mass: 112.411000
- symbol: Cd # 42
coordinates: [ 0.1587118400000000, 0.3931590700000000, 0.5410202300000000 ]
mass: 112.411000
- symbol: Cd # 43
coordinates: [ 0.1856235400000000, 0.1052856400000000, 0.8567232000000000 ]
mass: 112.411000
- symbol: Cd # 44
coordinates: [ 0.6856235400000000, 0.3947143600000000, 0.3567232000000000 ]
mass: 112.411000
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
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.
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