mp-22966-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.3577411599999998, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 15.5943281799999998, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 5.3554976800000000 ] # c
points:
- symbol: C # 1
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5033517100000000 ]
mass: 12.010700
- symbol: C # 2
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.7533517100000000 ]
mass: 12.010700
- symbol: C # 3
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0033517100000000 ]
mass: 12.010700
- symbol: C # 4
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.2533517100000000 ]
mass: 12.010700
- symbol: C # 5
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0033517100000000 ]
mass: 12.010700
- symbol: C # 6
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.2533517100000000 ]
mass: 12.010700
- symbol: C # 7
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5033517100000000 ]
mass: 12.010700
- symbol: C # 8
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.7533517100000000 ]
mass: 12.010700
- symbol: F # 9
coordinates: [ 0.0416315200000000, 0.5641103000000000, 0.3532178600000000 ]
mass: 18.998403
- symbol: F # 10
coordinates: [ 0.4583684800000000, 0.9358897000000000, 0.3532178600000000 ]
mass: 18.998403
- symbol: F # 11
coordinates: [ 0.2083684800000000, 0.8141103000000000, 0.6032178600000000 ]
mass: 18.998403
- symbol: F # 12
coordinates: [ 0.2916315200000000, 0.6858897000000000, 0.6032178600000000 ]
mass: 18.998403
- symbol: F # 13
coordinates: [ 0.0416315200000000, 0.0641103000000000, 0.8532178600000000 ]
mass: 18.998403
- symbol: F # 14
coordinates: [ 0.4583684800000000, 0.4358897000000000, 0.8532178600000000 ]
mass: 18.998403
- symbol: F # 15
coordinates: [ 0.2083684800000000, 0.3141103000000000, 0.1032178600000000 ]
mass: 18.998403
- symbol: F # 16
coordinates: [ 0.2916315200000000, 0.1858897000000000, 0.1032178600000000 ]
mass: 18.998403
- symbol: F # 17
coordinates: [ 0.5416315200000000, 0.5641103000000000, 0.8532178600000000 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.9583684800000000, 0.9358897000000000, 0.8532178600000000 ]
mass: 18.998403
- symbol: F # 19
coordinates: [ 0.7083684800000000, 0.8141103000000000, 0.1032178600000000 ]
mass: 18.998403
- symbol: F # 20
coordinates: [ 0.7916315200000000, 0.6858897000000000, 0.1032178600000000 ]
mass: 18.998403
- symbol: F # 21
coordinates: [ 0.5416315200000000, 0.0641103000000000, 0.3532178600000000 ]
mass: 18.998403
- symbol: F # 22
coordinates: [ 0.9583684800000000, 0.4358897000000000, 0.3532178600000000 ]
mass: 18.998403
- symbol: F # 23
coordinates: [ 0.7083684800000000, 0.3141103000000000, 0.6032178600000000 ]
mass: 18.998403
- symbol: F # 24
coordinates: [ 0.7916315200000000, 0.1858897000000000, 0.6032178600000000 ]
mass: 18.998403
- symbol: Cl # 25
coordinates: [ 0.1289967500000000, 0.9632629500000000, 0.1855062800000000 ]
mass: 35.453000
- symbol: Cl # 26
coordinates: [ 0.3710032500000000, 0.5367370500000000, 0.1855062800000000 ]
mass: 35.453000
- symbol: Cl # 27
coordinates: [ 0.1210032500000000, 0.7132629500000000, 0.9355062800000000 ]
mass: 35.453000
- symbol: Cl # 28
coordinates: [ 0.3789967500000000, 0.7867370500000000, 0.9355062800000000 ]
mass: 35.453000
- symbol: Cl # 29
coordinates: [ 0.1289967500000000, 0.4632629500000000, 0.6855062800000000 ]
mass: 35.453000
- symbol: Cl # 30
coordinates: [ 0.3710032500000000, 0.0367370500000000, 0.6855062800000000 ]
mass: 35.453000
- symbol: Cl # 31
coordinates: [ 0.1210032500000000, 0.2132629500000000, 0.4355062800000000 ]
mass: 35.453000
- symbol: Cl # 32
coordinates: [ 0.3789967500000000, 0.2867370500000000, 0.4355062800000000 ]
mass: 35.453000
- symbol: Cl # 33
coordinates: [ 0.6289967500000000, 0.9632629500000000, 0.6855062800000000 ]
mass: 35.453000
- symbol: Cl # 34
coordinates: [ 0.8710032500000000, 0.5367370500000000, 0.6855062800000000 ]
mass: 35.453000
- symbol: Cl # 35
coordinates: [ 0.6210032500000000, 0.7132629500000000, 0.4355062800000000 ]
mass: 35.453000
- symbol: Cl # 36
coordinates: [ 0.8789967500000000, 0.7867370500000000, 0.4355062800000000 ]
mass: 35.453000
- symbol: Cl # 37
coordinates: [ 0.6289967500000000, 0.4632629500000000, 0.1855062800000000 ]
mass: 35.453000
- symbol: Cl # 38
coordinates: [ 0.8710032500000000, 0.0367370500000000, 0.1855062800000000 ]
mass: 35.453000
- symbol: Cl # 39
coordinates: [ 0.6210032500000000, 0.2132629500000000, 0.9355062800000000 ]
mass: 35.453000
- symbol: Cl # 40
coordinates: [ 0.8789967500000000, 0.2867370500000000, 0.9355062800000000 ]
mass: 35.453000
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.