mp-8054-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.2403045699999993, 0.0000000000000000, 0.0319960100000000 ] # a
- [ 0.0000000000000000, 9.1253619799999992, 0.0000000000000000 ] # b
- [ -1.6809664200000001, 0.0000000000000000, 5.3267632200000001 ] # c
points:
- symbol: O # 1
coordinates: [ 0.1393153600000000, 0.5078978900000000, 0.9791308900000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.8606846400000000, 0.5078978900000000, 0.5208691100000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.8606846400000000, 0.4921021100000000, 0.0208691100000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.1393153600000000, 0.4921021100000000, 0.4791308900000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.1421359800000000, 0.7647180700000000, 0.6928892600000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.8578640199999999, 0.7647180700000000, 0.8071107400000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.8578640199999999, 0.2352819300000000, 0.3071107400000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.1421359800000000, 0.2352819300000000, 0.1928892600000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.3911567200000000, 0.4185346700000000, 0.3629711200000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.6088432800000000, 0.4185346700000000, 0.1370288800000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.6088432800000000, 0.5814653300000000, 0.6370288800000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.3911567200000000, 0.5814653300000000, 0.8629711200000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.6393153600000000, 0.0078978900000000, 0.9791308900000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.3606846400000000, 0.0078978900000000, 0.5208691100000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.3606846400000000, 0.9921021100000000, 0.0208691100000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.6393153600000000, 0.9921021100000000, 0.4791308900000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.6421359800000001, 0.2647180700000000, 0.6928892600000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3578640200000000, 0.2647180700000000, 0.8071107400000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.3578640200000000, 0.7352819300000000, 0.3071107400000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.6421359800000001, 0.7352819300000000, 0.1928892600000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.8911567200000000, 0.9185346700000000, 0.3629711200000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.1088432800000000, 0.9185346700000000, 0.1370288800000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.1088432800000000, 0.0814653300000000, 0.6370288800000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.8911567200000000, 0.0814653300000000, 0.8629711200000000 ]
mass: 15.999400
- symbol: Na # 25
coordinates: [ 0.0000000000000000, 0.6967097500000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 26
coordinates: [ 0.0000000000000000, 0.3032902500000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 27
coordinates: [ 0.5000000000000000, 0.1967097500000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 28
coordinates: [ 0.5000000000000000, 0.8032902500000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Sc # 29
coordinates: [ 0.0000000000000000, 0.0990764200000000, 0.2500000000000000 ]
mass: 44.955912
- symbol: Sc # 30
coordinates: [ 0.0000000000000000, 0.9009235799999999, 0.7500000000000000 ]
mass: 44.955912
- symbol: Sc # 31
coordinates: [ 0.5000000000000000, 0.5990764200000001, 0.2500000000000000 ]
mass: 44.955912
- symbol: Sc # 32
coordinates: [ 0.5000000000000000, 0.4009235800000000, 0.7500000000000000 ]
mass: 44.955912
- symbol: Ge # 33
coordinates: [ 0.2120546800000000, 0.4080480100000000, 0.2622758700000000 ]
mass: 72.640000
- symbol: Ge # 34
coordinates: [ 0.7879453199999999, 0.4080480100000000, 0.2377241300000000 ]
mass: 72.640000
- symbol: Ge # 35
coordinates: [ 0.7879453199999999, 0.5919519900000000, 0.7377241300000000 ]
mass: 72.640000
- symbol: Ge # 36
coordinates: [ 0.2120546800000000, 0.5919519900000000, 0.7622758700000000 ]
mass: 72.640000
- symbol: Ge # 37
coordinates: [ 0.7120546800000001, 0.9080480100000000, 0.2622758700000000 ]
mass: 72.640000
- symbol: Ge # 38
coordinates: [ 0.2879453200000000, 0.9080480100000000, 0.2377241300000000 ]
mass: 72.640000
- symbol: Ge # 39
coordinates: [ 0.2879453200000000, 0.0919519900000000, 0.7377241300000000 ]
mass: 72.640000
- symbol: Ge # 40
coordinates: [ 0.7120546800000001, 0.0919519900000000, 0.7622758700000000 ]
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.