mp-4530-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.0103534300000003, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 9.8428545199999995, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.8806899300000008 ] # c
points:
- symbol: O # 1
coordinates: [ 0.9060849600000001, 0.6449965000000000, 0.6757867000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.9060849600000001, 0.8550035000000000, 0.8242133000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.5939150399999999, 0.6449965000000000, 0.8242133000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.0939150400000000, 0.3550035000000000, 0.6757867000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.8439150399999999, 0.6050035000000000, 0.0742133000000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.8439150399999999, 0.3949965000000000, 0.9257867000000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.6560849600000001, 0.8949965000000000, 0.0742133000000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.1560849600000000, 0.6050035000000000, 0.9257867000000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.9060849600000001, 0.1449965000000000, 0.1757867000000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.9060849600000001, 0.3550035000000000, 0.3242133000000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.5939150399999999, 0.1449965000000000, 0.3242133000000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.0939150400000000, 0.8550035000000000, 0.1757867000000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8439150399999999, 0.1050035000000000, 0.5742133000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8439150399999999, 0.8949965000000000, 0.4257867000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.6560849600000001, 0.3949965000000000, 0.5742133000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.1560849600000000, 0.1050035000000000, 0.4257867000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.4060849600000000, 0.6449965000000000, 0.1757867000000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.4060849600000000, 0.8550035000000000, 0.3242133000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.0939150400000000, 0.6449965000000000, 0.3242133000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.5939150399999999, 0.3550035000000000, 0.1757867000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3439150400000000, 0.6050035000000000, 0.5742133000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.3439150400000000, 0.3949965000000000, 0.4257867000000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.1560849600000000, 0.8949965000000000, 0.5742133000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6560849600000001, 0.6050035000000000, 0.4257867000000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.4060849600000000, 0.1449965000000000, 0.6757867000000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.4060849600000000, 0.3550035000000000, 0.8242133000000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.0939150400000000, 0.1449965000000000, 0.8242133000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.5939150399999999, 0.8550035000000000, 0.6757867000000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.3439150400000000, 0.1050035000000000, 0.0742133000000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.3439150400000000, 0.8949965000000000, 0.9257867000000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.1560849600000000, 0.3949965000000000, 0.0742133000000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.6560849600000001, 0.1050035000000000, 0.9257867000000000 ]
mass: 15.999400
- symbol: Si # 33
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 28.085500
- symbol: Si # 34
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Si # 35
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 28.085500
- symbol: Si # 36
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 28.085500
- symbol: Si # 37
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 28.085500
- symbol: Si # 38
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 28.085500
- symbol: Si # 39
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 28.085500
- symbol: Si # 40
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Cd # 41
coordinates: [ 0.7500000000000000, 0.4349466200000000, 0.7500000000000000 ]
mass: 112.411000
- symbol: Cd # 42
coordinates: [ 0.2500000000000000, 0.5650533800000000, 0.7500000000000000 ]
mass: 112.411000
- symbol: Cd # 43
coordinates: [ 0.0000000000000000, 0.8150533800000000, 0.0000000000000000 ]
mass: 112.411000
- symbol: Cd # 44
coordinates: [ 0.5000000000000000, 0.6849466200000000, 0.0000000000000000 ]
mass: 112.411000
- symbol: Cd # 45
coordinates: [ 0.7500000000000000, 0.9349466200000000, 0.2500000000000000 ]
mass: 112.411000
- symbol: Cd # 46
coordinates: [ 0.2500000000000000, 0.0650533800000000, 0.2500000000000000 ]
mass: 112.411000
- symbol: Cd # 47
coordinates: [ 0.0000000000000000, 0.3150533800000000, 0.5000000000000000 ]
mass: 112.411000
- symbol: Cd # 48
coordinates: [ 0.5000000000000000, 0.1849466200000000, 0.5000000000000000 ]
mass: 112.411000
- symbol: Cd # 49
coordinates: [ 0.2500000000000000, 0.4349466200000000, 0.2500000000000000 ]
mass: 112.411000
- symbol: Cd # 50
coordinates: [ 0.7500000000000000, 0.5650533800000000, 0.2500000000000000 ]
mass: 112.411000
- symbol: Cd # 51
coordinates: [ 0.5000000000000000, 0.8150533800000000, 0.5000000000000000 ]
mass: 112.411000
- symbol: Cd # 52
coordinates: [ 0.0000000000000000, 0.6849466200000000, 0.5000000000000000 ]
mass: 112.411000
- symbol: Cd # 53
coordinates: [ 0.2500000000000000, 0.9349466200000000, 0.7500000000000000 ]
mass: 112.411000
- symbol: Cd # 54
coordinates: [ 0.7500000000000000, 0.0650533800000000, 0.7500000000000000 ]
mass: 112.411000
- symbol: Cd # 55
coordinates: [ 0.5000000000000000, 0.3150533800000000, 0.0000000000000000 ]
mass: 112.411000
- symbol: Cd # 56
coordinates: [ 0.0000000000000000, 0.1849466200000000, 0.0000000000000000 ]
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
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
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.