Materials id 3949 / K7LiSi8 / bdt

Phonon band structure

../../_images/mp-3949-band.png

Phonon DOS

../../_images/mp-3949-dos.png

Thermal properties at constant volume

../../_images/mp-3949-tprops.png

POSCAR.yaml

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

lattice:
- [    12.4187140500000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    12.4187140500000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.4187140500000002 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 6.941000
- symbol: Si # 5
  coordinates: [  0.1987887200000000,  0.5672881800000000,  0.9473351700000000 ]
  mass: 28.085500
- symbol: Si # 6
  coordinates: [  0.9473351700000000,  0.1987887200000000,  0.5672881800000000 ]
  mass: 28.085500
- symbol: Si # 7
  coordinates: [  0.8012112800000000,  0.0672881800000000,  0.5526648300000000 ]
  mass: 28.085500
- symbol: Si # 8
  coordinates: [  0.3012112800000000,  0.4327118200000000,  0.4473351700000000 ]
  mass: 28.085500
- symbol: Si # 9
  coordinates: [  0.5526648300000000,  0.8012112800000000,  0.0672881800000000 ]
  mass: 28.085500
- symbol: Si # 10
  coordinates: [  0.4327118200000000,  0.4473351700000000,  0.3012112800000000 ]
  mass: 28.085500
- symbol: Si # 11
  coordinates: [  0.0672881800000000,  0.5526648300000000,  0.8012112800000000 ]
  mass: 28.085500
- symbol: Si # 12
  coordinates: [  0.5672881800000000,  0.9473351700000000,  0.1987887200000000 ]
  mass: 28.085500
- symbol: Si # 13
  coordinates: [  0.0672881800000000,  0.9473351700000000,  0.3012112800000000 ]
  mass: 28.085500
- symbol: Si # 14
  coordinates: [  0.3012112800000000,  0.0672881800000000,  0.9473351700000000 ]
  mass: 28.085500
- symbol: Si # 15
  coordinates: [  0.9473351700000000,  0.3012112800000000,  0.0672881800000000 ]
  mass: 28.085500
- symbol: Si # 16
  coordinates: [  0.5526648300000000,  0.6987887200000000,  0.5672881800000000 ]
  mass: 28.085500
- symbol: Si # 17
  coordinates: [  0.8012112800000000,  0.4327118200000000,  0.0526648300000000 ]
  mass: 28.085500
- symbol: Si # 18
  coordinates: [  0.4473351700000000,  0.3012112800000000,  0.4327118200000000 ]
  mass: 28.085500
- symbol: Si # 19
  coordinates: [  0.1987887200000000,  0.9327118200000000,  0.4473351700000000 ]
  mass: 28.085500
- symbol: Si # 20
  coordinates: [  0.6987887200000000,  0.5672881800000000,  0.5526648300000000 ]
  mass: 28.085500
- symbol: Si # 21
  coordinates: [  0.4473351700000000,  0.1987887200000000,  0.9327118200000000 ]
  mass: 28.085500
- symbol: Si # 22
  coordinates: [  0.5672881800000000,  0.5526648300000000,  0.6987887200000000 ]
  mass: 28.085500
- symbol: Si # 23
  coordinates: [  0.9327118200000000,  0.4473351700000000,  0.1987887200000000 ]
  mass: 28.085500
- symbol: Si # 24
  coordinates: [  0.4327118200000000,  0.0526648300000000,  0.8012112800000000 ]
  mass: 28.085500
- symbol: Si # 25
  coordinates: [  0.3038105800000000,  0.3038105800000000,  0.3038105800000000 ]
  mass: 28.085500
- symbol: Si # 26
  coordinates: [  0.1961894200000000,  0.6961894199999999,  0.8038105800000001 ]
  mass: 28.085500
- symbol: Si # 27
  coordinates: [  0.8038105800000001,  0.1961894200000000,  0.6961894199999999 ]
  mass: 28.085500
- symbol: Si # 28
  coordinates: [  0.6961894199999999,  0.8038105800000001,  0.1961894200000000 ]
  mass: 28.085500
- symbol: Si # 29
  coordinates: [  0.6961894199999999,  0.6961894199999999,  0.6961894199999999 ]
  mass: 28.085500
- symbol: Si # 30
  coordinates: [  0.8038105800000001,  0.3038105800000000,  0.1961894200000000 ]
  mass: 28.085500
- symbol: Si # 31
  coordinates: [  0.1961894200000000,  0.8038105800000001,  0.3038105800000000 ]
  mass: 28.085500
- symbol: Si # 32
  coordinates: [  0.3038105800000000,  0.1961894200000000,  0.8038105800000001 ]
  mass: 28.085500
- symbol: Si # 33
  coordinates: [  0.0526648300000000,  0.6987887200000000,  0.9327118200000000 ]
  mass: 28.085500
- symbol: Si # 34
  coordinates: [  0.6987887200000000,  0.9327118200000000,  0.0526648300000000 ]
  mass: 28.085500
- symbol: Si # 35
  coordinates: [  0.0526648300000000,  0.8012112800000000,  0.4327118200000000 ]
  mass: 28.085500
- symbol: Si # 36
  coordinates: [  0.9327118200000000,  0.0526648300000000,  0.6987887200000000 ]
  mass: 28.085500
- symbol: K  # 37
  coordinates: [  0.2739365500000000,  0.8105086700000000,  0.0435545100000000 ]
  mass: 39.098300
- symbol: K  # 38
  coordinates: [  0.0435545100000000,  0.2739365500000000,  0.8105086700000000 ]
  mass: 39.098300
- symbol: K  # 39
  coordinates: [  0.7260634500000001,  0.3105086700000000,  0.4564454900000000 ]
  mass: 39.098300
- symbol: K  # 40
  coordinates: [  0.2260634500000000,  0.1894913300000000,  0.5435545100000000 ]
  mass: 39.098300
- symbol: K  # 41
  coordinates: [  0.4564454900000000,  0.7260634500000001,  0.3105086700000000 ]
  mass: 39.098300
- symbol: K  # 42
  coordinates: [  0.1894913300000000,  0.5435545100000000,  0.2260634500000000 ]
  mass: 39.098300
- symbol: K  # 43
  coordinates: [  0.3105086700000000,  0.4564454900000000,  0.7260634500000001 ]
  mass: 39.098300
- symbol: K  # 44
  coordinates: [  0.8105086700000000,  0.0435545100000000,  0.2739365500000000 ]
  mass: 39.098300
- symbol: K  # 45
  coordinates: [  0.3105086700000000,  0.0435545100000000,  0.2260634500000000 ]
  mass: 39.098300
- symbol: K  # 46
  coordinates: [  0.2260634500000000,  0.3105086700000000,  0.0435545100000000 ]
  mass: 39.098300
- symbol: K  # 47
  coordinates: [  0.0435545100000000,  0.2260634500000000,  0.3105086700000000 ]
  mass: 39.098300
- symbol: K  # 48
  coordinates: [  0.4564454900000000,  0.7739365499999999,  0.8105086700000000 ]
  mass: 39.098300
- symbol: K  # 49
  coordinates: [  0.5435545100000000,  0.2260634500000000,  0.1894913300000000 ]
  mass: 39.098300
- symbol: K  # 50
  coordinates: [  0.9564454900000000,  0.7260634500000001,  0.1894913300000000 ]
  mass: 39.098300
- symbol: K  # 51
  coordinates: [  0.2739365500000000,  0.6894913300000000,  0.5435545100000000 ]
  mass: 39.098300
- symbol: K  # 52
  coordinates: [  0.7739365499999999,  0.8105086700000000,  0.4564454900000000 ]
  mass: 39.098300
- symbol: K  # 53
  coordinates: [  0.5435545100000000,  0.2739365500000000,  0.6894913300000000 ]
  mass: 39.098300
- symbol: K  # 54
  coordinates: [  0.8105086700000000,  0.4564454900000000,  0.7739365499999999 ]
  mass: 39.098300
- symbol: K  # 55
  coordinates: [  0.6894913300000000,  0.5435545100000000,  0.2739365500000000 ]
  mass: 39.098300
- symbol: K  # 56
  coordinates: [  0.1894913300000000,  0.9564454900000000,  0.7260634500000001 ]
  mass: 39.098300
- symbol: K  # 57
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 39.098300
- symbol: K  # 58
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 59
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 39.098300
- symbol: K  # 60
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 61
  coordinates: [  0.9564454900000000,  0.7739365499999999,  0.6894913300000000 ]
  mass: 39.098300
- symbol: K  # 62
  coordinates: [  0.7739365499999999,  0.6894913300000000,  0.9564454900000000 ]
  mass: 39.098300
- symbol: K  # 63
  coordinates: [  0.6894913300000000,  0.9564454900000000,  0.7739365499999999 ]
  mass: 39.098300
- symbol: K  # 64
  coordinates: [  0.7260634500000001,  0.1894913300000000,  0.9564454900000000 ]
  mass: 39.098300
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
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64

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