Materials id 6651 / K2Ta2(OF2)3 / Pnma (62)

Phonon band structure

../../_images/mp-6651-band.png

Phonon DOS

../../_images/mp-6651-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6651-tprops.png

POSCAR.yaml

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

lattice:
- [    10.2780434500000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     5.6191113499999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    14.5357848000000001 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.3680627000000000,  0.9988490300000000,  0.4277764000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.6319373000000000,  0.4988490300000000,  0.5722236000000001 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.8680627000000000,  0.5011509700000000,  0.0722236000000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.1319373000000000,  0.0011509700000000,  0.9277763999999999 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.6319373000000000,  0.0011509700000000,  0.5722236000000001 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.3680627000000000,  0.5011509700000000,  0.4277764000000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.1319373000000000,  0.4988490300000000,  0.9277763999999999 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.8680627000000000,  0.9988490300000000,  0.0722236000000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.8939924400000000,  0.2500000000000000,  0.9034823500000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.1060075600000000,  0.7500000000000000,  0.0965176500000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.3939924400000000,  0.2500000000000000,  0.5965176500000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.6060075600000000,  0.7500000000000000,  0.4034823500000000 ]
  mass: 15.999400
- symbol: F  # 13
  coordinates: [  0.6466787100000000,  0.2500000000000000,  0.1061159100000000 ]
  mass: 18.998403
- symbol: F  # 14
  coordinates: [  0.3533212900000000,  0.7500000000000000,  0.8938840900000000 ]
  mass: 18.998403
- symbol: F  # 15
  coordinates: [  0.1466787100000000,  0.2500000000000000,  0.3938840900000000 ]
  mass: 18.998403
- symbol: F  # 16
  coordinates: [  0.8533212900000000,  0.7500000000000000,  0.6061159100000000 ]
  mass: 18.998403
- symbol: F  # 17
  coordinates: [  0.7672042400000000,  0.7500000000000000,  0.2166874900000000 ]
  mass: 18.998403
- symbol: F  # 18
  coordinates: [  0.2327957600000000,  0.2500000000000000,  0.7833125100000000 ]
  mass: 18.998403
- symbol: F  # 19
  coordinates: [  0.2672042400000000,  0.7500000000000000,  0.2833125100000000 ]
  mass: 18.998403
- symbol: F  # 20
  coordinates: [  0.7327957600000000,  0.2500000000000000,  0.7166874900000000 ]
  mass: 18.998403
- symbol: F  # 21
  coordinates: [  0.9873665000000000,  0.9871178800000000,  0.2417607800000000 ]
  mass: 18.998403
- symbol: F  # 22
  coordinates: [  0.0126335000000000,  0.4871178800000000,  0.7582392200000000 ]
  mass: 18.998403
- symbol: F  # 23
  coordinates: [  0.4873665000000000,  0.5128821200000000,  0.2582392200000000 ]
  mass: 18.998403
- symbol: F  # 24
  coordinates: [  0.5126335000000000,  0.0128821200000000,  0.7417607800000000 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.0126335000000000,  0.0128821200000000,  0.7582392200000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.9873665000000000,  0.5128821200000000,  0.2417607800000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.5126335000000000,  0.4871178800000000,  0.7417607800000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.4873665000000000,  0.9871178800000000,  0.2582392200000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.8351428700000000,  0.9851050099999999,  0.4483948600000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.1648571300000000,  0.4851050100000000,  0.5516051400000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.3351428700000000,  0.5148949900000001,  0.0516051400000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.6648571300000000,  0.0148949900000000,  0.9483948600000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.1648571300000000,  0.0148949900000000,  0.5516051400000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.8351428700000000,  0.5148949900000001,  0.4483948600000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.6648571300000000,  0.4851050100000000,  0.9483948600000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.3351428700000000,  0.9851050099999999,  0.0516051400000000 ]
  mass: 18.998403
- symbol: K  # 37
  coordinates: [  0.7452093200000000,  0.2500000000000000,  0.2909893700000000 ]
  mass: 39.098300
- symbol: K  # 38
  coordinates: [  0.2547906800000000,  0.7500000000000000,  0.7090106300000000 ]
  mass: 39.098300
- symbol: K  # 39
  coordinates: [  0.2452093200000000,  0.2500000000000000,  0.2090106300000000 ]
  mass: 39.098300
- symbol: K  # 40
  coordinates: [  0.7547906800000000,  0.7500000000000000,  0.7909893700000000 ]
  mass: 39.098300
- symbol: K  # 41
  coordinates: [  0.9395706600000000,  0.2500000000000000,  0.5997115700000000 ]
  mass: 39.098300
- symbol: K  # 42
  coordinates: [  0.0604293400000000,  0.7500000000000000,  0.4002884300000000 ]
  mass: 39.098300
- symbol: K  # 43
  coordinates: [  0.4395706600000000,  0.2500000000000000,  0.9002884300000000 ]
  mass: 39.098300
- symbol: K  # 44
  coordinates: [  0.5604293400000000,  0.7500000000000000,  0.0997115700000000 ]
  mass: 39.098300
- symbol: Ta # 45
  coordinates: [  0.7816253200000000,  0.2500000000000000,  0.0085506900000000 ]
  mass: 180.947880
- symbol: Ta # 46
  coordinates: [  0.2183746800000000,  0.7500000000000000,  0.9914493100000000 ]
  mass: 180.947880
- symbol: Ta # 47
  coordinates: [  0.2816253200000000,  0.2500000000000000,  0.4914493100000000 ]
  mass: 180.947880
- symbol: Ta # 48
  coordinates: [  0.7183746800000000,  0.7500000000000000,  0.5085506900000000 ]
  mass: 180.947880
- symbol: Ta # 49
  coordinates: [  0.5646062200000000,  0.2500000000000000,  0.6492934500000000 ]
  mass: 180.947880
- symbol: Ta # 50
  coordinates: [  0.4353937800000000,  0.7500000000000000,  0.3507065500000000 ]
  mass: 180.947880
- symbol: Ta # 51
  coordinates: [  0.0646062200000000,  0.2500000000000000,  0.8507065500000000 ]
  mass: 180.947880
- symbol: Ta # 52
  coordinates: [  0.9353937800000000,  0.7500000000000000,  0.1492934500000000 ]
  mass: 180.947880
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