mp-18710-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 4.2987219200000002, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 15.0250438200000005, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 17.2428990199999994 ] # c
points:
- symbol: Se # 1
coordinates: [ 0.0000000000000000, 0.3227131700000000, 0.0731605300000000 ]
mass: 78.960000
- symbol: Se # 2
coordinates: [ 0.0000000000000000, 0.0609877600000000, 0.3788217900000000 ]
mass: 78.960000
- symbol: Se # 3
coordinates: [ 0.5000000000000000, 0.1772868300000000, 0.9268394700000000 ]
mass: 78.960000
- symbol: Se # 4
coordinates: [ 0.5000000000000000, 0.1772868300000000, 0.5731605300000000 ]
mass: 78.960000
- symbol: Se # 5
coordinates: [ 0.0000000000000000, 0.3227131700000000, 0.4268394700000000 ]
mass: 78.960000
- symbol: Se # 6
coordinates: [ 0.0000000000000000, 0.2407812800000000, 0.7500000000000000 ]
mass: 78.960000
- symbol: Se # 7
coordinates: [ 0.5000000000000000, 0.2592187200000000, 0.2500000000000000 ]
mass: 78.960000
- symbol: Se # 8
coordinates: [ 0.0000000000000000, 0.0609877600000000, 0.1211782100000000 ]
mass: 78.960000
- symbol: Se # 9
coordinates: [ 0.5000000000000000, 0.4390122400000000, 0.8788217900000000 ]
mass: 78.960000
- symbol: Se # 10
coordinates: [ 0.5000000000000000, 0.4390122400000000, 0.6211782100000000 ]
mass: 78.960000
- symbol: Se # 11
coordinates: [ 0.5000000000000000, 0.8227131700000000, 0.0731605300000000 ]
mass: 78.960000
- symbol: Se # 12
coordinates: [ 0.5000000000000000, 0.5609877599999999, 0.3788217900000000 ]
mass: 78.960000
- symbol: Se # 13
coordinates: [ 0.0000000000000000, 0.6772868300000000, 0.9268394700000000 ]
mass: 78.960000
- symbol: Se # 14
coordinates: [ 0.0000000000000000, 0.6772868300000000, 0.5731605300000000 ]
mass: 78.960000
- symbol: Se # 15
coordinates: [ 0.5000000000000000, 0.8227131700000000, 0.4268394700000000 ]
mass: 78.960000
- symbol: Se # 16
coordinates: [ 0.5000000000000000, 0.7407812800000000, 0.7500000000000000 ]
mass: 78.960000
- symbol: Se # 17
coordinates: [ 0.0000000000000000, 0.7592187200000000, 0.2500000000000000 ]
mass: 78.960000
- symbol: Se # 18
coordinates: [ 0.5000000000000000, 0.5609877599999999, 0.1211782100000000 ]
mass: 78.960000
- symbol: Se # 19
coordinates: [ 0.0000000000000000, 0.9390122400000001, 0.8788217900000000 ]
mass: 78.960000
- symbol: Se # 20
coordinates: [ 0.0000000000000000, 0.9390122400000001, 0.6211782100000000 ]
mass: 78.960000
- symbol: Rb # 21
coordinates: [ 0.5000000000000000, 0.0620466800000000, 0.7500000000000000 ]
mass: 85.467800
- symbol: Rb # 22
coordinates: [ 0.0000000000000000, 0.4379533200000000, 0.2500000000000000 ]
mass: 85.467800
- symbol: Rb # 23
coordinates: [ 0.0000000000000000, 0.5620466800000000, 0.7500000000000000 ]
mass: 85.467800
- symbol: Rb # 24
coordinates: [ 0.5000000000000000, 0.9379533200000000, 0.2500000000000000 ]
mass: 85.467800
- symbol: Ag # 25
coordinates: [ 0.5000000000000000, 0.4118201600000000, 0.4669431400000000 ]
mass: 107.868200
- symbol: Ag # 26
coordinates: [ 0.5000000000000000, 0.4118201600000000, 0.0330568600000000 ]
mass: 107.868200
- symbol: Ag # 27
coordinates: [ 0.0000000000000000, 0.0881798400000000, 0.9669431400000000 ]
mass: 107.868200
- symbol: Ag # 28
coordinates: [ 0.5000000000000000, 0.3379759200000000, 0.7500000000000000 ]
mass: 107.868200
- symbol: Ag # 29
coordinates: [ 0.0000000000000000, 0.1620240800000000, 0.2500000000000000 ]
mass: 107.868200
- symbol: Ag # 30
coordinates: [ 0.0000000000000000, 0.0881798400000000, 0.5330568600000000 ]
mass: 107.868200
- symbol: Ag # 31
coordinates: [ 0.0000000000000000, 0.9118201600000000, 0.4669431400000000 ]
mass: 107.868200
- symbol: Ag # 32
coordinates: [ 0.0000000000000000, 0.9118201600000000, 0.0330568600000000 ]
mass: 107.868200
- symbol: Ag # 33
coordinates: [ 0.5000000000000000, 0.5881798400000000, 0.9669431400000000 ]
mass: 107.868200
- symbol: Ag # 34
coordinates: [ 0.0000000000000000, 0.8379759200000000, 0.7500000000000000 ]
mass: 107.868200
- symbol: Ag # 35
coordinates: [ 0.5000000000000000, 0.6620240800000000, 0.2500000000000000 ]
mass: 107.868200
- symbol: Ag # 36
coordinates: [ 0.5000000000000000, 0.5881798400000000, 0.5330568600000000 ]
mass: 107.868200
- symbol: Sm # 37
coordinates: [ 0.5000000000000000, 0.1897184200000000, 0.4051594200000000 ]
mass: 150.360000
- symbol: Sm # 38
coordinates: [ 0.5000000000000000, 0.1897184200000000, 0.0948405800000000 ]
mass: 150.360000
- symbol: Sm # 39
coordinates: [ 0.0000000000000000, 0.3102815800000000, 0.9051594200000000 ]
mass: 150.360000
- symbol: Sm # 40
coordinates: [ 0.0000000000000000, 0.3102815800000000, 0.5948405800000000 ]
mass: 150.360000
- symbol: Sm # 41
coordinates: [ 0.0000000000000000, 0.6897184200000001, 0.4051594200000000 ]
mass: 150.360000
- symbol: Sm # 42
coordinates: [ 0.0000000000000000, 0.6897184200000001, 0.0948405800000000 ]
mass: 150.360000
- symbol: Sm # 43
coordinates: [ 0.5000000000000000, 0.8102815799999999, 0.9051594200000000 ]
mass: 150.360000
- symbol: Sm # 44
coordinates: [ 0.5000000000000000, 0.8102815799999999, 0.5948405800000000 ]
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
- 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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.