Materials id 9308 / Li4ZrF8 / Pnma (62)

Phonon band structure

../../_images/mp-9308-band.png

Phonon DOS

../../_images/mp-9308-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-9308-tprops.png

POSCAR.yaml

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

lattice:
- [     9.5188737200000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.5545489000000003,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.6367873599999996 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.8700218800000000,  0.5585251900000000,  0.1188857800000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.6299781200000000,  0.4414748100000000,  0.6188857800000001 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.3700218800000000,  0.9414748100000000,  0.3811142200000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.1299781200000000,  0.0585251900000000,  0.8811142199999999 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.1299781200000000,  0.4414748100000000,  0.8811142199999999 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.3700218800000000,  0.5585251900000000,  0.3811142200000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.6299781200000000,  0.0585251900000000,  0.6188857800000001 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.8700218800000000,  0.9414748100000000,  0.1188857800000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.8968861000000000,  0.5805466900000000,  0.6294616800000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.6031139000000000,  0.4194533100000000,  0.1294616800000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.3968861000000000,  0.9194533100000000,  0.8705383200000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.1031139000000000,  0.0805466900000000,  0.3705383200000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.1031139000000000,  0.4194533100000000,  0.3705383200000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.3968861000000000,  0.5805466900000000,  0.8705383200000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.6031139000000000,  0.0805466900000000,  0.1294616800000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.8968861000000000,  0.9194533100000000,  0.6294616800000000 ]
  mass: 6.941000
- symbol: F  # 17
  coordinates: [  0.4795810800000000,  0.1162065400000000,  0.8545360400000001 ]
  mass: 18.998403
- symbol: F  # 18
  coordinates: [  0.2108796700000000,  0.2500000000000000,  0.3775842900000000 ]
  mass: 18.998403
- symbol: F  # 19
  coordinates: [  0.2891203300000000,  0.7500000000000000,  0.8775842900000000 ]
  mass: 18.998403
- symbol: F  # 20
  coordinates: [  0.7108796700000000,  0.2500000000000000,  0.1224157100000000 ]
  mass: 18.998403
- symbol: F  # 21
  coordinates: [  0.5204189200000000,  0.6162065400000000,  0.1454639600000000 ]
  mass: 18.998403
- symbol: F  # 22
  coordinates: [  0.9795810800000000,  0.3837934600000000,  0.6454639599999999 ]
  mass: 18.998403
- symbol: F  # 23
  coordinates: [  0.0204189200000000,  0.8837934600000000,  0.3545360400000000 ]
  mass: 18.998403
- symbol: F  # 24
  coordinates: [  0.9795810800000000,  0.1162065400000000,  0.6454639599999999 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.4795810800000000,  0.3837934600000000,  0.8545360400000001 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.0204189200000000,  0.6162065400000000,  0.3545360400000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.9774702800000000,  0.1206845200000000,  0.1037117400000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.5204189200000000,  0.8837934600000000,  0.1454639600000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.5225297200000000,  0.6206845200000000,  0.6037117400000001 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.9774702800000000,  0.3793154800000000,  0.1037117400000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.0225297200000000,  0.8793154800000000,  0.8962882599999999 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.4774702800000000,  0.1206845200000000,  0.3962882600000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.4774702800000000,  0.3793154800000000,  0.3962882600000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.0225297200000000,  0.6206845200000000,  0.8962882599999999 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.2115658700000000,  0.2500000000000000,  0.8797154800000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.5225297200000000,  0.8793154800000000,  0.6037117400000001 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.7355525600000000,  0.9632584400000000,  0.3734930100000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.7644474400000000,  0.0367415600000000,  0.8734930100000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.2355525600000000,  0.5367415600000000,  0.1265069900000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.2644474400000000,  0.4632584400000000,  0.6265069900000000 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.2644474400000000,  0.0367415600000000,  0.6265069900000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.2355525600000000,  0.9632584400000000,  0.1265069900000000 ]
  mass: 18.998403
- symbol: F  # 43
  coordinates: [  0.7644474400000000,  0.4632584400000000,  0.8734930100000000 ]
  mass: 18.998403
- symbol: F  # 44
  coordinates: [  0.7355525600000000,  0.5367415600000000,  0.3734930100000000 ]
  mass: 18.998403
- symbol: F  # 45
  coordinates: [  0.7884341300000000,  0.7500000000000000,  0.1202845200000000 ]
  mass: 18.998403
- symbol: F  # 46
  coordinates: [  0.7115658700000000,  0.2500000000000000,  0.6202845200000000 ]
  mass: 18.998403
- symbol: F  # 47
  coordinates: [  0.2884341300000000,  0.7500000000000000,  0.3797154800000000 ]
  mass: 18.998403
- symbol: F  # 48
  coordinates: [  0.7891203300000000,  0.7500000000000000,  0.6224157100000000 ]
  mass: 18.998403
- symbol: Zr # 49
  coordinates: [  0.6351923800000000,  0.7500000000000000,  0.3710871900000000 ]
  mass: 91.224000
- symbol: Zr # 50
  coordinates: [  0.3648076200000000,  0.2500000000000000,  0.6289128100000000 ]
  mass: 91.224000
- symbol: Zr # 51
  coordinates: [  0.1351923800000000,  0.7500000000000000,  0.1289128100000000 ]
  mass: 91.224000
- symbol: Zr # 52
  coordinates: [  0.8648076200000000,  0.2500000000000000,  0.8710871900000000 ]
  mass: 91.224000
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