mp-23576-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.6355646200000002, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 9.6355646200000002, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.7846779599999998 ] # c
points:
- symbol: F # 1
coordinates: [ 0.9784497200000000, 0.7784441700000000, 0.1152050400000000 ]
mass: 18.998403
- symbol: F # 2
coordinates: [ 0.0215502800000000, 0.2215558300000000, 0.1152050400000000 ]
mass: 18.998403
- symbol: F # 3
coordinates: [ 0.7784441700000000, 0.9784497200000000, 0.1152050400000000 ]
mass: 18.998403
- symbol: F # 4
coordinates: [ 0.7215558300000000, 0.4784497200000000, 0.3847949600000000 ]
mass: 18.998403
- symbol: F # 5
coordinates: [ 0.2784441700000000, 0.5215502800000000, 0.3847949600000000 ]
mass: 18.998403
- symbol: F # 6
coordinates: [ 0.4784497200000000, 0.7215558300000000, 0.3847949600000000 ]
mass: 18.998403
- symbol: F # 7
coordinates: [ 0.5215502800000000, 0.2784441700000000, 0.3847949600000000 ]
mass: 18.998403
- symbol: F # 8
coordinates: [ 0.2761272300000000, 0.2761272300000000, 0.1857133800000000 ]
mass: 18.998403
- symbol: F # 9
coordinates: [ 0.2238727700000000, 0.2238727700000000, 0.6857133800000000 ]
mass: 18.998403
- symbol: F # 10
coordinates: [ 0.2238727700000000, 0.7761272299999999, 0.3142866200000000 ]
mass: 18.998403
- symbol: F # 11
coordinates: [ 0.7761272299999999, 0.2238727700000000, 0.3142866200000000 ]
mass: 18.998403
- symbol: F # 12
coordinates: [ 0.2215558300000000, 0.0215502800000000, 0.1152050400000000 ]
mass: 18.998403
- symbol: F # 13
coordinates: [ 0.4784497200000000, 0.2784441700000000, 0.6152050400000000 ]
mass: 18.998403
- symbol: F # 14
coordinates: [ 0.5215502800000000, 0.7215558300000000, 0.6152050400000000 ]
mass: 18.998403
- symbol: F # 15
coordinates: [ 0.2784441700000000, 0.4784497200000000, 0.6152050400000000 ]
mass: 18.998403
- symbol: F # 16
coordinates: [ 0.2215558300000000, 0.9784497200000000, 0.8847949600000000 ]
mass: 18.998403
- symbol: F # 17
coordinates: [ 0.7784441700000000, 0.0215502800000000, 0.8847949600000000 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.9784497200000000, 0.2215558300000000, 0.8847949600000000 ]
mass: 18.998403
- symbol: F # 19
coordinates: [ 0.0215502800000000, 0.7784441700000000, 0.8847949600000000 ]
mass: 18.998403
- symbol: F # 20
coordinates: [ 0.7761272299999999, 0.7761272299999999, 0.6857133800000000 ]
mass: 18.998403
- symbol: F # 21
coordinates: [ 0.7238727700000001, 0.7238727700000001, 0.1857133800000000 ]
mass: 18.998403
- symbol: F # 22
coordinates: [ 0.7238727700000001, 0.2761272300000000, 0.8142866200000000 ]
mass: 18.998403
- symbol: F # 23
coordinates: [ 0.2761272300000000, 0.7238727700000001, 0.8142866200000000 ]
mass: 18.998403
- symbol: F # 24
coordinates: [ 0.7215558300000000, 0.5215502800000000, 0.6152050400000000 ]
mass: 18.998403
- symbol: Cl # 25
coordinates: [ 0.2915100400000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 35.453000
- symbol: Cl # 26
coordinates: [ 0.0000000000000000, 0.2915100400000000, 0.5000000000000000 ]
mass: 35.453000
- symbol: Cl # 27
coordinates: [ 0.5000000000000000, 0.2084899600000000, 0.0000000000000000 ]
mass: 35.453000
- symbol: Cl # 28
coordinates: [ 0.2084899600000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 35.453000
- symbol: Cl # 29
coordinates: [ 0.7915100400000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 35.453000
- symbol: Cl # 30
coordinates: [ 0.5000000000000000, 0.7915100400000000, 0.0000000000000000 ]
mass: 35.453000
- symbol: Cl # 31
coordinates: [ 0.0000000000000000, 0.7084899600000000, 0.5000000000000000 ]
mass: 35.453000
- symbol: Cl # 32
coordinates: [ 0.7084899600000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 35.453000
- symbol: Sb # 33
coordinates: [ 0.7079957800000000, 0.2920042200000000, 0.4614275400000000 ]
mass: 121.760000
- symbol: Sb # 34
coordinates: [ 0.2920042200000000, 0.7079957800000000, 0.4614275400000000 ]
mass: 121.760000
- symbol: Sb # 35
coordinates: [ 0.2920042200000000, 0.2920042200000000, 0.5385724600000000 ]
mass: 121.760000
- symbol: Sb # 36
coordinates: [ 0.2079957800000000, 0.2079957800000000, 0.0385724600000000 ]
mass: 121.760000
- symbol: Sb # 37
coordinates: [ 0.2079957800000000, 0.7920042200000000, 0.9614275400000000 ]
mass: 121.760000
- symbol: Sb # 38
coordinates: [ 0.7920042200000000, 0.2079957800000000, 0.9614275400000000 ]
mass: 121.760000
- symbol: Sb # 39
coordinates: [ 0.7920042200000000, 0.7920042200000000, 0.0385724600000000 ]
mass: 121.760000
- symbol: Sb # 40
coordinates: [ 0.7079957800000000, 0.7079957800000000, 0.5385724600000000 ]
mass: 121.760000
- symbol: Cs # 41
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6961559400000000 ]
mass: 132.905452
- symbol: Cs # 42
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 132.905452
- symbol: Cs # 43
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 132.905452
- symbol: Cs # 44
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3038440600000000 ]
mass: 132.905452
- symbol: Cs # 45
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.1961559400000000 ]
mass: 132.905452
- symbol: Cs # 46
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 132.905452
- symbol: Cs # 47
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 132.905452
- symbol: Cs # 48
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.8038440600000000 ]
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
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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