Materials id 6419 / CaSi2(BO4)2 / Pnma (62)

Phonon band structure

../../_images/mp-6419-band.png

Phonon DOS

../../_images/mp-6419-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6419-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [     8.0477370500000003,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     7.7374857400000003,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.7726769600000001 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.2570432500000000,  0.5793561000000000,  0.4196216100000000 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.7570432499999999,  0.5793561000000000,  0.0803783900000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.2429567500000000,  0.0793561000000000,  0.9196216100000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.2570432500000000,  0.9206439000000000,  0.4196216100000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.7429567500000001,  0.4206439000000000,  0.5803783900000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.7429567500000001,  0.0793561000000000,  0.5803783900000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.7570432499999999,  0.9206439000000000,  0.0803783900000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.2429567500000000,  0.4206439000000000,  0.9196216100000000 ]
  mass: 10.811000
- symbol: O  # 9
  coordinates: [  0.3186919900000000,  0.2500000000000000,  0.9303619200000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.1813080100000000,  0.7500000000000000,  0.4303619200000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.8186919900000000,  0.2500000000000000,  0.5696380800000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.6813080100000000,  0.7500000000000000,  0.0696380800000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.9842716800000000,  0.2500000000000000,  0.1622516600000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.0157283200000000,  0.7500000000000000,  0.8377483400000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.4842716800000000,  0.2500000000000000,  0.3377483400000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.5157283200000000,  0.7500000000000000,  0.6622516600000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.8970518900000000,  0.9200100800000000,  0.1873756200000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1029481100000000,  0.4200100800000000,  0.8126243800000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.3970518900000000,  0.5799899200000000,  0.3126243800000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.6029481100000000,  0.0799899200000000,  0.6873756200000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.1928041400000000,  0.0014695000000000,  0.0673221500000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8071958600000000,  0.5014695000000000,  0.9326778500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.6928041400000000,  0.4985305000000000,  0.4326778500000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.3071958600000000,  0.9985305000000000,  0.5673221500000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8071958600000000,  0.9985305000000000,  0.9326778500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1928041400000000,  0.4985305000000000,  0.0673221500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3071958600000000,  0.5014695000000000,  0.5673221500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6928041400000000,  0.0014695000000000,  0.4326778500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1248979200000000,  0.0428187000000000,  0.3661042200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8751020800000000,  0.5428187000000000,  0.6338957800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6248979200000000,  0.4571813000000000,  0.1338957800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3751020800000000,  0.9571813000000000,  0.8661042200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8751020800000000,  0.9571813000000000,  0.6338957800000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1248979200000000,  0.4571813000000000,  0.3661042200000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3751020800000000,  0.5428187000000000,  0.8661042200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.6248979200000000,  0.0428187000000000,  0.1338957800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3970518900000000,  0.9200100800000000,  0.3126243800000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6029481100000000,  0.4200100800000000,  0.6873756200000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.8970518900000000,  0.5799899200000000,  0.1873756200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.1029481100000000,  0.0799899200000000,  0.8126243800000000 ]
  mass: 15.999400
- symbol: Si # 41
  coordinates: [  0.5519420600000000,  0.0549215200000000,  0.3077421400000000 ]
  mass: 28.085500
- symbol: Si # 42
  coordinates: [  0.4480579400000000,  0.5549215199999999,  0.6922578600000000 ]
  mass: 28.085500
- symbol: Si # 43
  coordinates: [  0.0519420600000000,  0.4450784800000000,  0.1922578600000000 ]
  mass: 28.085500
- symbol: Si # 44
  coordinates: [  0.9480579400000000,  0.9450784800000001,  0.8077421400000000 ]
  mass: 28.085500
- symbol: Si # 45
  coordinates: [  0.4480579400000000,  0.9450784800000001,  0.6922578600000000 ]
  mass: 28.085500
- symbol: Si # 46
  coordinates: [  0.5519420600000000,  0.4450784800000000,  0.3077421400000000 ]
  mass: 28.085500
- symbol: Si # 47
  coordinates: [  0.9480579400000000,  0.5549215199999999,  0.8077421400000000 ]
  mass: 28.085500
- symbol: Si # 48
  coordinates: [  0.0519420600000000,  0.0549215200000000,  0.1922578600000000 ]
  mass: 28.085500
- symbol: Ca # 49
  coordinates: [  0.1149155600000000,  0.2500000000000000,  0.5764266300000001 ]
  mass: 40.078000
- symbol: Ca # 50
  coordinates: [  0.8850844400000000,  0.7500000000000000,  0.4235733700000000 ]
  mass: 40.078000
- symbol: Ca # 51
  coordinates: [  0.6149155600000000,  0.2500000000000000,  0.9235733699999999 ]
  mass: 40.078000
- symbol: Ca # 52
  coordinates: [  0.3850844400000000,  0.7500000000000000,  0.0764266300000000 ]
  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
- 47
- 48
- 49
- 50
- 51
- 52

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