mp-5151-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 12.2948435000000007, 0.0000000000000000, 0.0069682500000000 ] # a
- [ 0.0000000000000000, 7.0838845199999998, 0.0000000000000000 ] # b
- [ -4.2464021699999996, 0.0000000000000000, 11.5797046699999999 ] # c
points:
- symbol: S # 1
coordinates: [ 0.0191201400000000, 0.2815935300000000, 0.2028034400000000 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.0191201400000000, 0.7184064700000000, 0.7028034399999999 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.2142447000000000, 0.2234822500000000, 0.7584535900000000 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.7142447000000000, 0.2765177500000000, 0.2584535900000000 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.0187051800000000, 0.9801980100000000, 0.4393484600000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.0187051800000000, 0.0198019900000000, 0.9393484600000001 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.2862341900000000, 0.7612627600000000, 0.9421280700000000 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.7862341900000001, 0.7387372400000000, 0.4421280700000000 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.0541044800000000, 0.5181765100000000, 0.9745777300000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.0541044800000000, 0.4818234900000000, 0.4745777300000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.8407148800000001, 0.7545172500000000, 0.1381799700000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.8407148800000001, 0.2454827500000000, 0.6381799700000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.5191201400000000, 0.7815935300000000, 0.2028034400000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.5191201400000000, 0.2184064700000000, 0.7028034399999999 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.7142447000000000, 0.7234822500000000, 0.7584535900000000 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.2142447000000000, 0.7765177500000000, 0.2584535900000000 ]
mass: 32.065000
- symbol: S # 17
coordinates: [ 0.5187051800000000, 0.4801980100000000, 0.4393484600000000 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.5187051800000000, 0.5198019900000000, 0.9393484600000001 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ 0.7862341900000001, 0.2612627600000000, 0.9421280700000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.2862341900000000, 0.2387372400000000, 0.4421280700000000 ]
mass: 32.065000
- symbol: S # 21
coordinates: [ 0.5541044800000000, 0.0181765100000000, 0.9745777300000000 ]
mass: 32.065000
- symbol: S # 22
coordinates: [ 0.5541044800000000, 0.9818234900000000, 0.4745777300000000 ]
mass: 32.065000
- symbol: S # 23
coordinates: [ 0.3407148800000000, 0.2545172500000000, 0.1381799700000000 ]
mass: 32.065000
- symbol: S # 24
coordinates: [ 0.3407148800000000, 0.7454827500000000, 0.6381799700000000 ]
mass: 32.065000
- symbol: Ge # 25
coordinates: [ 0.0967792100000000, 0.7704615000000000, 0.8902795400000000 ]
mass: 72.640000
- symbol: Ge # 26
coordinates: [ 0.0967792100000000, 0.2295385000000000, 0.3902795400000000 ]
mass: 72.640000
- symbol: Ge # 27
coordinates: [ 0.5967792100000000, 0.2704615000000000, 0.8902795400000000 ]
mass: 72.640000
- symbol: Ge # 28
coordinates: [ 0.5967792100000000, 0.7295385000000000, 0.3902795400000000 ]
mass: 72.640000
- symbol: Cd # 29
coordinates: [ 0.0303006500000000, 0.6975130899999999, 0.3011992100000000 ]
mass: 112.411000
- symbol: Cd # 30
coordinates: [ 0.0303006500000000, 0.3024869100000000, 0.8011992100000001 ]
mass: 112.411000
- symbol: Cd # 31
coordinates: [ 0.6615302800000000, 0.5814278800000000, 0.1435897000000000 ]
mass: 112.411000
- symbol: Cd # 32
coordinates: [ 0.1615302800000000, 0.9185721200000000, 0.6435897000000000 ]
mass: 112.411000
- symbol: Cd # 33
coordinates: [ 0.3478984200000000, 0.1122467200000000, 0.9533713600000000 ]
mass: 112.411000
- symbol: Cd # 34
coordinates: [ 0.8478984200000000, 0.3877532800000000, 0.4533713600000000 ]
mass: 112.411000
- symbol: Cd # 35
coordinates: [ 0.8192679100000000, 0.1074953000000000, 0.1402689600000000 ]
mass: 112.411000
- symbol: Cd # 36
coordinates: [ 0.3192679100000000, 0.3925047000000000, 0.6402689600000000 ]
mass: 112.411000
- symbol: Cd # 37
coordinates: [ 0.5303006500000000, 0.1975130900000000, 0.3011992100000000 ]
mass: 112.411000
- symbol: Cd # 38
coordinates: [ 0.5303006500000000, 0.8024869100000001, 0.8011992100000001 ]
mass: 112.411000
- symbol: Cd # 39
coordinates: [ 0.1615302800000000, 0.0814278800000000, 0.1435897000000000 ]
mass: 112.411000
- symbol: Cd # 40
coordinates: [ 0.6615302800000000, 0.4185721200000000, 0.6435897000000000 ]
mass: 112.411000
- symbol: Cd # 41
coordinates: [ 0.8478984200000000, 0.6122467200000000, 0.9533713600000000 ]
mass: 112.411000
- symbol: Cd # 42
coordinates: [ 0.3478984200000000, 0.8877532800000000, 0.4533713600000000 ]
mass: 112.411000
- symbol: Cd # 43
coordinates: [ 0.3192679100000000, 0.6074953000000000, 0.1402689600000000 ]
mass: 112.411000
- symbol: Cd # 44
coordinates: [ 0.8192679100000000, 0.8925047000000000, 0.6402689600000000 ]
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
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.