mp-7531-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.7850955699999993, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 8.7850955699999993, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.7850955699999993 ] # c
points:
- symbol: O # 1
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.9073656700000000, 0.3610976400000000, 0.3610976400000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.8610976400000000, 0.1389023600000000, 0.5926343300000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.8610976400000000, 0.5926343300000000, 0.1389023600000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.1389023600000000, 0.4073656700000000, 0.1389023600000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.1389023600000000, 0.1389023600000000, 0.4073656700000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.3610976400000000, 0.3610976400000000, 0.9073656700000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.1389023600000000, 0.8610976400000000, 0.5926343300000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.6389023600000000, 0.0926343300000000, 0.3610976400000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3610976400000000, 0.9073656700000000, 0.3610976400000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.4073656700000000, 0.1389023600000000, 0.1389023600000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.5926343300000000, 0.1389023600000000, 0.8610976400000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.5926343300000000, 0.8610976400000000, 0.1389023600000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.4073656700000000, 0.8610976400000000, 0.8610976400000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.3610976400000000, 0.6389023600000000, 0.0926343300000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3610976400000000, 0.0926343300000000, 0.6389023600000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6389023600000000, 0.9073656700000000, 0.6389023600000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6389023600000000, 0.6389023600000000, 0.9073656700000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.8610976400000000, 0.8610976400000000, 0.4073656700000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.6389023600000000, 0.3610976400000000, 0.0926343300000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.1389023600000000, 0.5926343300000000, 0.8610976400000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.8610976400000000, 0.4073656700000000, 0.8610976400000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.9073656700000000, 0.6389023600000000, 0.6389023600000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.0926343300000000, 0.6389023600000000, 0.3610976400000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.0926343300000000, 0.3610976400000000, 0.6389023600000000 ]
mass: 15.999400
- symbol: Al # 27
coordinates: [ 0.0000000000000000, 0.2500000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: Al # 28
coordinates: [ 0.2500000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 29
coordinates: [ 0.2500000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: Al # 30
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 26.981539
- symbol: Al # 31
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 26.981539
- symbol: Al # 32
coordinates: [ 0.5000000000000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 33
coordinates: [ 0.5000000000000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 34
coordinates: [ 0.7500000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: Al # 35
coordinates: [ 0.7500000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 36
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 26.981539
- symbol: Al # 37
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 26.981539
- symbol: Al # 38
coordinates: [ 0.0000000000000000, 0.7500000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: Ca # 39
coordinates: [ 0.1529504000000000, 0.1529504000000000, 0.1529504000000000 ]
mass: 40.078000
- symbol: Ca # 40
coordinates: [ 0.3470496000000000, 0.6529504000000000, 0.3470496000000000 ]
mass: 40.078000
- symbol: Ca # 41
coordinates: [ 0.3470496000000000, 0.3470496000000000, 0.6529504000000000 ]
mass: 40.078000
- symbol: Ca # 42
coordinates: [ 0.1529504000000000, 0.8470496000000000, 0.8470496000000000 ]
mass: 40.078000
- symbol: Ca # 43
coordinates: [ 0.6529504000000000, 0.6529504000000000, 0.6529504000000000 ]
mass: 40.078000
- symbol: Ca # 44
coordinates: [ 0.8470496000000000, 0.1529504000000000, 0.8470496000000000 ]
mass: 40.078000
- symbol: Ca # 45
coordinates: [ 0.8470496000000000, 0.8470496000000000, 0.1529504000000000 ]
mass: 40.078000
- symbol: Ca # 46
coordinates: [ 0.6529504000000000, 0.3470496000000000, 0.3470496000000000 ]
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
- 41
- 42
- 43
- 44
- 45
- 46
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.
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