mp-6766-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.7787509799999999, 0.0000000000000000, 0.0380292200000000 ] # a
- [ 0.0000000000000000, 8.8930925199999997, 0.0000000000000000 ] # b
- [ -1.4679496000000001, 0.0000000000000000, 5.0572362300000000 ] # c
points:
- symbol: O # 1
coordinates: [ 0.6485117300000000, 0.9816412000000000, 0.5027440000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.3514882700000000, 0.9816412000000000, 0.9972560000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.3514882700000000, 0.0183588000000000, 0.4972560000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.6485117300000000, 0.0183588000000000, 0.0027440000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.6374977100000000, 0.7478922500000000, 0.1761466600000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.3625022900000000, 0.7478922500000000, 0.3238533400000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.3625022900000000, 0.2521077500000000, 0.8238533400000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.6374977100000000, 0.2521077500000000, 0.6761466600000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.8851133500000000, 0.0890381400000000, 0.8570464100000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1148866500000000, 0.0890381400000000, 0.6429535900000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.1148866500000000, 0.9109618600000000, 0.1429535900000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.8851133500000000, 0.9109618600000000, 0.3570464100000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1485117300000000, 0.4816412000000000, 0.5027440000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8514882700000000, 0.4816412000000000, 0.9972560000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.8514882700000000, 0.5183588000000000, 0.4972560000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.1485117300000000, 0.5183588000000000, 0.0027440000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.1374977100000000, 0.2478922500000000, 0.1761466600000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8625022900000000, 0.2478922500000000, 0.3238533400000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.8625022900000000, 0.7521077500000000, 0.8238533400000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1374977100000000, 0.7521077500000000, 0.6761466600000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3851133500000000, 0.5890381400000000, 0.8570464100000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.6148866500000000, 0.5890381400000000, 0.6429535900000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.6148866500000000, 0.4109618600000000, 0.1429535900000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3851133500000000, 0.4109618600000000, 0.3570464100000000 ]
mass: 15.999400
- symbol: Mg # 25
coordinates: [ 0.5000000000000000, 0.4090703800000000, 0.7500000000000000 ]
mass: 24.305000
- symbol: Mg # 26
coordinates: [ 0.5000000000000000, 0.5909296200000000, 0.2500000000000000 ]
mass: 24.305000
- symbol: Mg # 27
coordinates: [ 0.0000000000000000, 0.9090703800000000, 0.7500000000000000 ]
mass: 24.305000
- symbol: Mg # 28
coordinates: [ 0.0000000000000000, 0.0909296200000000, 0.2500000000000000 ]
mass: 24.305000
- symbol: Si # 29
coordinates: [ 0.2864393000000000, 0.9056636000000000, 0.2316498700000000 ]
mass: 28.085500
- symbol: Si # 30
coordinates: [ 0.7135607000000000, 0.0943364000000000, 0.7683501300000000 ]
mass: 28.085500
- symbol: Si # 31
coordinates: [ 0.7135607000000000, 0.9056636000000000, 0.2683501300000000 ]
mass: 28.085500
- symbol: Si # 32
coordinates: [ 0.2864393000000000, 0.0943364000000000, 0.7316498700000000 ]
mass: 28.085500
- symbol: Si # 33
coordinates: [ 0.7864393000000000, 0.4056636000000000, 0.2316498700000000 ]
mass: 28.085500
- symbol: Si # 34
coordinates: [ 0.2135607000000000, 0.5943364000000000, 0.7683501300000000 ]
mass: 28.085500
- symbol: Si # 35
coordinates: [ 0.2135607000000000, 0.4056636000000000, 0.2683501300000000 ]
mass: 28.085500
- symbol: Si # 36
coordinates: [ 0.7864393000000000, 0.5943364000000000, 0.7316498700000000 ]
mass: 28.085500
- symbol: Ca # 37
coordinates: [ 0.5000000000000000, 0.8010262000000000, 0.7500000000000000 ]
mass: 40.078000
- symbol: Ca # 38
coordinates: [ 0.5000000000000000, 0.1989738000000000, 0.2500000000000000 ]
mass: 40.078000
- symbol: Ca # 39
coordinates: [ 0.0000000000000000, 0.3010262000000000, 0.7500000000000000 ]
mass: 40.078000
- symbol: Ca # 40
coordinates: [ 0.0000000000000000, 0.6989738000000000, 0.2500000000000000 ]
mass: 40.078000
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.