mp-16855-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.1301880099999995, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -4.5650940000000002, 7.9069747499999998, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 7.8071745999999997 ] # c
points:
- symbol: O # 1
coordinates: [ 0.7714231900000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.2285768100000000, 0.2285768100000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.0000000000000000, 0.7714231900000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.3039767800000000, 0.4849514000000000, 0.7266978500000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.1809746100000000, 0.6960232200000001, 0.7266978500000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.5150486000000000, 0.8190253900000000, 0.7266978500000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.8190253900000000, 0.5150486000000000, 0.2733021500000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.5150486000000000, 0.8190253900000000, 0.2733021500000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.3039767800000000, 0.4849514000000000, 0.2733021500000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1809746100000000, 0.6960232200000001, 0.2733021500000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.4849514000000000, 0.3039767800000000, 0.7266978500000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.6960232200000001, 0.1809746100000000, 0.7266978500000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.6960232200000001, 0.1809746100000000, 0.2733021500000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.4849514000000000, 0.3039767800000000, 0.2733021500000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.8190253900000000, 0.5150486000000000, 0.7266978500000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.0000000000000000, 0.1751776800000000, 0.2326643500000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.0000000000000000, 0.7273272100000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.2726727900000000, 0.2726727900000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.7273272100000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.0000000000000000, 0.1751776800000000, 0.7673356500000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.8248223200000000, 0.8248223200000000, 0.2326643500000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.1751776800000000, 0.0000000000000000, 0.2326643500000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.1751776800000000, 0.0000000000000000, 0.7673356500000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.8248223200000000, 0.8248223200000000, 0.7673356500000000 ]
mass: 15.999400
- symbol: Si # 27
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7889232900000001 ]
mass: 28.085500
- symbol: Si # 28
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.2110767100000000 ]
mass: 28.085500
- symbol: Si # 29
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2110767100000000 ]
mass: 28.085500
- symbol: Si # 30
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.7889232900000001 ]
mass: 28.085500
- symbol: K # 31
coordinates: [ 0.5992990100000000, 0.5992990100000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: K # 32
coordinates: [ 0.4007009900000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: K # 33
coordinates: [ 0.0000000000000000, 0.3931859900000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: K # 34
coordinates: [ 0.6068140100000000, 0.6068140100000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: K # 35
coordinates: [ 0.0000000000000000, 0.4007009900000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: K # 36
coordinates: [ 0.3931859900000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: Ta # 37
coordinates: [ 0.0000000000000000, 0.7627146100000000, 0.7497605600000000 ]
mass: 180.947880
- symbol: Ta # 38
coordinates: [ 0.7627146100000000, 0.0000000000000000, 0.2502394400000000 ]
mass: 180.947880
- symbol: Ta # 39
coordinates: [ 0.7627146100000000, 0.0000000000000000, 0.7497605600000000 ]
mass: 180.947880
- symbol: Ta # 40
coordinates: [ 0.2372853900000000, 0.2372853900000000, 0.7497605600000000 ]
mass: 180.947880
- symbol: Ta # 41
coordinates: [ 0.0000000000000000, 0.7627146100000000, 0.2502394400000000 ]
mass: 180.947880
- symbol: Ta # 42
coordinates: [ 0.2372853900000000, 0.2372853900000000, 0.2502394400000000 ]
mass: 180.947880
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
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.