mp-23768-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.2337536399999998, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 10.5074101700000000, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 6.2774949099999997 ] # c
points:
- symbol: H # 1
coordinates: [ 0.1103513200000000, 0.9104815400000000, 0.8801066800000000 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.3896486800000000, 0.0895184600000000, 0.3801066800000000 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.1103513200000000, 0.0895184600000000, 0.1198933200000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.3896486800000000, 0.9104815400000000, 0.6198933200000000 ]
mass: 1.007940
- symbol: H # 5
coordinates: [ 0.8896486800000000, 0.9104815400000000, 0.8801066800000000 ]
mass: 1.007940
- symbol: H # 6
coordinates: [ 0.6103513200000000, 0.9104815400000000, 0.6198933200000000 ]
mass: 1.007940
- symbol: H # 7
coordinates: [ 0.8896486800000000, 0.0895184600000000, 0.1198933200000000 ]
mass: 1.007940
- symbol: H # 8
coordinates: [ 0.6103513200000000, 0.0895184600000000, 0.3801066800000000 ]
mass: 1.007940
- symbol: H # 9
coordinates: [ 0.6103513200000000, 0.4104815400000000, 0.3801066800000000 ]
mass: 1.007940
- symbol: H # 10
coordinates: [ 0.8896486800000000, 0.5895184600000000, 0.8801066800000000 ]
mass: 1.007940
- symbol: H # 11
coordinates: [ 0.6103513200000000, 0.5895184600000000, 0.6198933200000000 ]
mass: 1.007940
- symbol: H # 12
coordinates: [ 0.8896486800000000, 0.4104815400000000, 0.1198933200000000 ]
mass: 1.007940
- symbol: H # 13
coordinates: [ 0.3896486800000000, 0.4104815400000000, 0.3801066800000000 ]
mass: 1.007940
- symbol: H # 14
coordinates: [ 0.1103513200000000, 0.4104815400000000, 0.1198933200000000 ]
mass: 1.007940
- symbol: H # 15
coordinates: [ 0.3896486800000000, 0.5895184600000000, 0.6198933200000000 ]
mass: 1.007940
- symbol: H # 16
coordinates: [ 0.1103513200000000, 0.5895184600000000, 0.8801066800000000 ]
mass: 1.007940
- symbol: O # 17
coordinates: [ 0.5000000000000000, 0.4344279900000000, 0.2949880600000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.5000000000000000, 0.9344279900000000, 0.7050119400000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.5000000000000000, 0.0655720100000000, 0.2949880600000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.5000000000000000, 0.5655720100000000, 0.7050119400000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.0000000000000000, 0.9344279900000000, 0.7949880600000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.0000000000000000, 0.4344279900000000, 0.2050119400000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.0000000000000000, 0.5655720100000000, 0.7949880600000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.0000000000000000, 0.0655720100000000, 0.2050119400000000 ]
mass: 15.999400
- symbol: F # 25
coordinates: [ 0.7192604500000001, 0.1281441500000000, 0.9502078200000000 ]
mass: 18.998403
- symbol: F # 26
coordinates: [ 0.5000000000000000, 0.2500000000000000, 0.6950508200000000 ]
mass: 18.998403
- symbol: F # 27
coordinates: [ 0.5000000000000000, 0.7500000000000000, 0.3049491800000000 ]
mass: 18.998403
- symbol: F # 28
coordinates: [ 0.7807395499999999, 0.1281441500000000, 0.5497921800000000 ]
mass: 18.998403
- symbol: F # 29
coordinates: [ 0.2192604500000000, 0.8718558500000000, 0.4502078200000000 ]
mass: 18.998403
- symbol: F # 30
coordinates: [ 0.7807395499999999, 0.8718558500000000, 0.4502078200000000 ]
mass: 18.998403
- symbol: F # 31
coordinates: [ 0.2192604500000000, 0.1281441500000000, 0.5497921800000000 ]
mass: 18.998403
- symbol: F # 32
coordinates: [ 0.2807395500000000, 0.8718558500000000, 0.0497921800000000 ]
mass: 18.998403
- symbol: F # 33
coordinates: [ 0.7192604500000001, 0.8718558500000000, 0.0497921800000000 ]
mass: 18.998403
- symbol: F # 34
coordinates: [ 0.2807395500000000, 0.1281441500000000, 0.9502078200000000 ]
mass: 18.998403
- symbol: F # 35
coordinates: [ 0.2192604500000000, 0.6281441500000000, 0.4502078200000000 ]
mass: 18.998403
- symbol: F # 36
coordinates: [ 0.0000000000000000, 0.7500000000000000, 0.1950508200000000 ]
mass: 18.998403
- symbol: F # 37
coordinates: [ 0.0000000000000000, 0.2500000000000000, 0.8049491800000000 ]
mass: 18.998403
- symbol: F # 38
coordinates: [ 0.2807395500000000, 0.6281441500000000, 0.0497921800000000 ]
mass: 18.998403
- symbol: F # 39
coordinates: [ 0.7192604500000001, 0.3718558500000000, 0.9502078200000000 ]
mass: 18.998403
- symbol: F # 40
coordinates: [ 0.2807395500000000, 0.3718558500000000, 0.9502078200000000 ]
mass: 18.998403
- symbol: F # 41
coordinates: [ 0.7192604500000001, 0.6281441500000000, 0.0497921800000000 ]
mass: 18.998403
- symbol: F # 42
coordinates: [ 0.7807395499999999, 0.3718558500000000, 0.5497921800000000 ]
mass: 18.998403
- symbol: F # 43
coordinates: [ 0.2192604500000000, 0.3718558500000000, 0.5497921800000000 ]
mass: 18.998403
- symbol: F # 44
coordinates: [ 0.7807395499999999, 0.6281441500000000, 0.4502078200000000 ]
mass: 18.998403
- symbol: Al # 45
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 26.981539
- symbol: Al # 46
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 26.981539
- symbol: Al # 47
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 26.981539
- symbol: Al # 48
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 26.981539
- symbol: Zn # 49
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 65.409000
- symbol: Zn # 50
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 65.409000
- symbol: Zn # 51
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 65.409000
- symbol: Zn # 52
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 65.409000
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
- 49
- 50
- 51
- 52
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.