mp-6319-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.0250376699999997, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 7.0637503199999996, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 7.3360285699999999 ] # c
points:
- symbol: F # 1
coordinates: [ 0.3626140400000000, 0.0640367600000000, 0.1812597500000000 ]
mass: 18.998403
- symbol: F # 2
coordinates: [ 0.1373859600000000, 0.0640367600000000, 0.3187402500000000 ]
mass: 18.998403
- symbol: F # 3
coordinates: [ 0.6373859600000000, 0.4359632400000000, 0.1812597500000000 ]
mass: 18.998403
- symbol: F # 4
coordinates: [ 0.8626140400000000, 0.4359632400000000, 0.3187402500000000 ]
mass: 18.998403
- symbol: F # 5
coordinates: [ 0.1373859600000000, 0.4359632400000000, 0.3187402500000000 ]
mass: 18.998403
- symbol: F # 6
coordinates: [ 0.3626140400000000, 0.4359632400000000, 0.1812597500000000 ]
mass: 18.998403
- symbol: F # 7
coordinates: [ 0.8626140400000000, 0.0640367600000000, 0.3187402500000000 ]
mass: 18.998403
- symbol: F # 8
coordinates: [ 0.6373859600000000, 0.0640367600000000, 0.1812597500000000 ]
mass: 18.998403
- symbol: F # 9
coordinates: [ 0.0000000000000000, 0.7500000000000000, 0.3857252800000000 ]
mass: 18.998403
- symbol: F # 10
coordinates: [ 0.5000000000000000, 0.7500000000000000, 0.1142747200000000 ]
mass: 18.998403
- symbol: F # 11
coordinates: [ 0.1635329500000000, 0.7500000000000000, 0.9713945300000000 ]
mass: 18.998403
- symbol: F # 12
coordinates: [ 0.3364670500000000, 0.7500000000000000, 0.5286054700000000 ]
mass: 18.998403
- symbol: F # 13
coordinates: [ 0.3364670500000000, 0.2500000000000000, 0.4713945300000000 ]
mass: 18.998403
- symbol: F # 14
coordinates: [ 0.1635329500000000, 0.2500000000000000, 0.0286054700000000 ]
mass: 18.998403
- symbol: F # 15
coordinates: [ 0.8626140400000000, 0.5640367600000000, 0.6812597500000001 ]
mass: 18.998403
- symbol: F # 16
coordinates: [ 0.6373859600000000, 0.5640367600000000, 0.8187402499999999 ]
mass: 18.998403
- symbol: F # 17
coordinates: [ 0.1373859600000000, 0.9359632400000000, 0.6812597500000001 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.3626140400000000, 0.9359632400000000, 0.8187402499999999 ]
mass: 18.998403
- symbol: F # 19
coordinates: [ 0.6373859600000000, 0.9359632400000000, 0.8187402499999999 ]
mass: 18.998403
- symbol: F # 20
coordinates: [ 0.8626140400000000, 0.9359632400000000, 0.6812597500000001 ]
mass: 18.998403
- symbol: F # 21
coordinates: [ 0.3626140400000000, 0.5640367600000000, 0.8187402499999999 ]
mass: 18.998403
- symbol: F # 22
coordinates: [ 0.1373859600000000, 0.5640367600000000, 0.6812597500000001 ]
mass: 18.998403
- symbol: F # 23
coordinates: [ 0.5000000000000000, 0.2500000000000000, 0.8857252799999999 ]
mass: 18.998403
- symbol: F # 24
coordinates: [ 0.0000000000000000, 0.2500000000000000, 0.6142747200000001 ]
mass: 18.998403
- symbol: F # 25
coordinates: [ 0.6635329500000000, 0.2500000000000000, 0.4713945300000000 ]
mass: 18.998403
- symbol: F # 26
coordinates: [ 0.8364670500000000, 0.2500000000000000, 0.0286054700000000 ]
mass: 18.998403
- symbol: F # 27
coordinates: [ 0.8364670500000000, 0.7500000000000000, 0.9713945300000000 ]
mass: 18.998403
- symbol: F # 28
coordinates: [ 0.6635329500000000, 0.7500000000000000, 0.5286054700000000 ]
mass: 18.998403
- symbol: Na # 29
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 30
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 31
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 32
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 33
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 34
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 35
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 36
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Mg # 37
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 24.305000
- symbol: Mg # 38
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 24.305000
- symbol: Mg # 39
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 24.305000
- symbol: Mg # 40
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 24.305000
- symbol: Al # 41
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 26.981539
- symbol: Al # 42
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 26.981539
- symbol: Al # 43
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 26.981539
- symbol: Al # 44
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 26.981539
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.