mp-16793-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.5241523899999994, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 8.5241523899999994, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.5241523899999994 ] # c
points:
- symbol: Be # 1
coordinates: [ 0.2500000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 9.012182
- symbol: Be # 2
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 9.012182
- symbol: Be # 3
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 9.012182
- symbol: Be # 4
coordinates: [ 0.0000000000000000, 0.2500000000000000, 0.5000000000000000 ]
mass: 9.012182
- symbol: Be # 5
coordinates: [ 0.0000000000000000, 0.7500000000000000, 0.5000000000000000 ]
mass: 9.012182
- symbol: Be # 6
coordinates: [ 0.7500000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 9.012182
- symbol: O # 7
coordinates: [ 0.8551150900000000, 0.4303110600000000, 0.8557148300000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8551150900000000, 0.5696889400000000, 0.1442851700000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.4303110600000000, 0.8557148300000000, 0.8551150900000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.5696889400000000, 0.8557148300000000, 0.1448849100000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.8557148300000000, 0.8551150900000000, 0.4303110600000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1442851700000000, 0.1448849100000000, 0.4303110600000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.3551150900000000, 0.3557148300000000, 0.9303110600000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1448849100000000, 0.4303110600000000, 0.1442851700000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1448849100000000, 0.5696889400000000, 0.8557148300000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.5696889400000000, 0.1442851700000000, 0.8551150900000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.4303110600000000, 0.1442851700000000, 0.1448849100000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8557148300000000, 0.1448849100000000, 0.5696889400000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1442851700000000, 0.8551150900000000, 0.5696889400000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.9303110600000000, 0.3551150900000000, 0.3557148300000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3557148300000000, 0.9303110600000000, 0.3551150900000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.6442851700000000, 0.0696889400000000, 0.3551150900000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.9303110600000000, 0.6448849100000000, 0.6442851700000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6442851700000000, 0.9303110600000000, 0.6448849100000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.0696889400000000, 0.6448849100000000, 0.3557148300000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.0696889400000000, 0.3551150900000000, 0.6442851700000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.3557148300000000, 0.0696889400000000, 0.6448849100000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.3551150900000000, 0.6442851700000000, 0.0696889400000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.6448849100000000, 0.3557148300000000, 0.0696889400000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.6448849100000000, 0.6442851700000000, 0.9303110600000000 ]
mass: 15.999400
- symbol: Si # 31
coordinates: [ 0.7500000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 28.085500
- symbol: Si # 32
coordinates: [ 0.5000000000000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Si # 33
coordinates: [ 0.5000000000000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Si # 34
coordinates: [ 0.2500000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 28.085500
- symbol: Si # 35
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 28.085500
- symbol: Si # 36
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 28.085500
- symbol: Se # 37
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 38
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Cd # 39
coordinates: [ 0.3247007200000000, 0.6752992799999999, 0.3247007200000000 ]
mass: 112.411000
- symbol: Cd # 40
coordinates: [ 0.6752992799999999, 0.3247007200000000, 0.3247007200000000 ]
mass: 112.411000
- symbol: Cd # 41
coordinates: [ 0.8247007200000001, 0.8247007200000001, 0.1752992800000000 ]
mass: 112.411000
- symbol: Cd # 42
coordinates: [ 0.1752992800000000, 0.8247007200000001, 0.8247007200000001 ]
mass: 112.411000
- symbol: Cd # 43
coordinates: [ 0.8247007200000001, 0.1752992800000000, 0.8247007200000001 ]
mass: 112.411000
- symbol: Cd # 44
coordinates: [ 0.6752992799999999, 0.6752992799999999, 0.6752992799999999 ]
mass: 112.411000
- symbol: Cd # 45
coordinates: [ 0.1752992800000000, 0.1752992800000000, 0.1752992800000000 ]
mass: 112.411000
- symbol: Cd # 46
coordinates: [ 0.3247007200000000, 0.3247007200000000, 0.6752992799999999 ]
mass: 112.411000
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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