mp-12326-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.1790730699999994, 0.0000000000000000, 0.0428503300000000 ] # a
- [ 0.0000000000000000, 8.9134139500000007, 0.0000000000000000 ] # b
- [ -1.4319438000000000, 0.0000000000000000, 5.2370453200000000 ] # c
points:
- symbol: O # 1
coordinates: [ 0.1403008100000000, 0.4686443200000000, 0.5164050700000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.8596991899999999, 0.4686443200000000, 0.9835949300000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.8596991899999999, 0.5313556800000000, 0.4835949300000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.1403008100000000, 0.5313556800000000, 0.0164050700000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.1372396200000000, 0.2354048600000000, 0.1514487900000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.8627603800000000, 0.2354048600000000, 0.3485512100000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.8627603800000000, 0.7645951400000000, 0.8485512100000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.1372396200000000, 0.7645951400000000, 0.6514487900000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.3925655900000000, 0.5934887000000000, 0.8659840200000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.6074344100000000, 0.5934887000000000, 0.6340159800000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.6074344100000000, 0.4065113000000000, 0.1340159800000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.3925655900000000, 0.4065113000000000, 0.3659840200000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.6403008100000001, 0.9686443200000000, 0.5164050700000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.3596991900000000, 0.9686443200000000, 0.9835949300000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.3596991900000000, 0.0313556800000000, 0.4835949300000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.6403008100000001, 0.0313556800000000, 0.0164050700000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.6372396200000000, 0.7354048600000000, 0.1514487900000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3627603800000000, 0.7354048600000000, 0.3485512100000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.3627603800000000, 0.2645951400000000, 0.8485512100000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.6372396200000000, 0.2645951400000000, 0.6514487900000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.8925655900000000, 0.0934887000000000, 0.8659840200000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.1074344100000000, 0.0934887000000000, 0.6340159800000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.1074344100000000, 0.9065113000000000, 0.1340159800000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.8925655900000000, 0.9065113000000000, 0.3659840200000000 ]
mass: 15.999400
- symbol: Ca # 25
coordinates: [ 0.0000000000000000, 0.3054706900000000, 0.7500000000000000 ]
mass: 40.078000
- symbol: Ca # 26
coordinates: [ 0.0000000000000000, 0.6945293100000000, 0.2500000000000000 ]
mass: 40.078000
- symbol: Ca # 27
coordinates: [ 0.5000000000000000, 0.8054706900000000, 0.7500000000000000 ]
mass: 40.078000
- symbol: Ca # 28
coordinates: [ 0.5000000000000000, 0.1945293100000000, 0.2500000000000000 ]
mass: 40.078000
- symbol: Zn # 29
coordinates: [ 0.0000000000000000, 0.9082016300000000, 0.7500000000000000 ]
mass: 65.409000
- symbol: Zn # 30
coordinates: [ 0.0000000000000000, 0.0917983700000000, 0.2500000000000000 ]
mass: 65.409000
- symbol: Zn # 31
coordinates: [ 0.5000000000000000, 0.4082016300000000, 0.7500000000000000 ]
mass: 65.409000
- symbol: Zn # 32
coordinates: [ 0.5000000000000000, 0.5917983700000000, 0.2500000000000000 ]
mass: 65.409000
- symbol: Ge # 33
coordinates: [ 0.2162375700000000, 0.5994046700000000, 0.7726385400000000 ]
mass: 72.640000
- symbol: Ge # 34
coordinates: [ 0.7837624300000000, 0.5994046700000000, 0.7273614600000000 ]
mass: 72.640000
- symbol: Ge # 35
coordinates: [ 0.7837624300000000, 0.4005953300000000, 0.2273614600000000 ]
mass: 72.640000
- symbol: Ge # 36
coordinates: [ 0.2162375700000000, 0.4005953300000000, 0.2726385400000000 ]
mass: 72.640000
- symbol: Ge # 37
coordinates: [ 0.7162375700000000, 0.0994046700000000, 0.7726385400000000 ]
mass: 72.640000
- symbol: Ge # 38
coordinates: [ 0.2837624300000000, 0.0994046700000000, 0.7273614600000000 ]
mass: 72.640000
- symbol: Ge # 39
coordinates: [ 0.2837624300000000, 0.9005953300000000, 0.2273614600000000 ]
mass: 72.640000
- symbol: Ge # 40
coordinates: [ 0.7162375700000000, 0.9005953300000000, 0.2726385400000000 ]
mass: 72.640000
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.