Materials id 4530 / Cd2SiO4 / bdt

Phonon band structure

../../_images/mp-4530-band.png

Phonon DOS

../../_images/mp-4530-dos.png

Thermal properties at constant volume

../../_images/mp-4530-tprops.png

POSCAR.yaml

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

Citation

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.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

license