mp-6305-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.4057845600000007, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 8.2703052300000000, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.8943823299999991 ] # c
points:
- symbol: O # 1
coordinates: [ 0.7900305399999999, 0.2586589200000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.2099694600000000, 0.7413410800000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.7900305399999999, 0.7413410800000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.2099694600000000, 0.2586589200000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.8552371400000000, 0.4199568100000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.1447628600000000, 0.5800431900000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.8552371400000000, 0.5800431900000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.1447628600000000, 0.4199568100000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.2900305400000000, 0.7586589200000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.7099694600000001, 0.2413410800000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.2900305400000000, 0.2413410800000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.7099694600000001, 0.7586589200000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.3552371400000000, 0.9199568100000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.6447628600000000, 0.0800431900000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.3552371400000000, 0.0800431900000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.6447628600000000, 0.9199568100000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: F # 17
coordinates: [ 0.0000000000000000, 0.0175213700000000, 0.7500000000000000 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.0000000000000000, 0.9824786300000000, 0.2500000000000000 ]
mass: 18.998403
- symbol: F # 19
coordinates: [ 0.0000000000000000, 0.2368252100000000, 0.5324892600000000 ]
mass: 18.998403
- symbol: F # 20
coordinates: [ 0.0000000000000000, 0.7631747900000000, 0.0324892600000000 ]
mass: 18.998403
- symbol: F # 21
coordinates: [ 0.0000000000000000, 0.2368252100000000, 0.9675107400000000 ]
mass: 18.998403
- symbol: F # 22
coordinates: [ 0.0000000000000000, 0.7631747900000000, 0.4675107400000000 ]
mass: 18.998403
- symbol: F # 23
coordinates: [ 0.5000000000000000, 0.5175213700000000, 0.7500000000000000 ]
mass: 18.998403
- symbol: F # 24
coordinates: [ 0.5000000000000000, 0.4824786300000000, 0.2500000000000000 ]
mass: 18.998403
- symbol: F # 25
coordinates: [ 0.5000000000000000, 0.7368252100000000, 0.5324892600000000 ]
mass: 18.998403
- symbol: F # 26
coordinates: [ 0.5000000000000000, 0.2631747900000000, 0.0324892600000000 ]
mass: 18.998403
- symbol: F # 27
coordinates: [ 0.5000000000000000, 0.7368252100000000, 0.9675107400000000 ]
mass: 18.998403
- symbol: F # 28
coordinates: [ 0.5000000000000000, 0.2631747900000000, 0.4675107400000000 ]
mass: 18.998403
- symbol: K # 29
coordinates: [ 0.0000000000000000, 0.6993054500000000, 0.7500000000000000 ]
mass: 39.098300
- symbol: K # 30
coordinates: [ 0.0000000000000000, 0.3006945500000000, 0.2500000000000000 ]
mass: 39.098300
- symbol: K # 31
coordinates: [ 0.2981321500000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: K # 32
coordinates: [ 0.7018678500000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: K # 33
coordinates: [ 0.2981321500000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: K # 34
coordinates: [ 0.7018678500000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: K # 35
coordinates: [ 0.5000000000000000, 0.1993054500000000, 0.7500000000000000 ]
mass: 39.098300
- symbol: K # 36
coordinates: [ 0.5000000000000000, 0.8006945500000000, 0.2500000000000000 ]
mass: 39.098300
- symbol: K # 37
coordinates: [ 0.7981321500000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: K # 38
coordinates: [ 0.2018678500000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: K # 39
coordinates: [ 0.7981321500000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: K # 40
coordinates: [ 0.2018678500000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: Ti # 41
coordinates: [ 0.0000000000000000, 0.7427183200000000, 0.2500000000000000 ]
mass: 47.867000
- symbol: Ti # 42
coordinates: [ 0.0000000000000000, 0.2572816800000000, 0.7500000000000000 ]
mass: 47.867000
- symbol: Ti # 43
coordinates: [ 0.5000000000000000, 0.2427183200000000, 0.2500000000000000 ]
mass: 47.867000
- symbol: Ti # 44
coordinates: [ 0.5000000000000000, 0.7572816800000000, 0.7500000000000000 ]
mass: 47.867000
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.