Materials id 572512 / Cs2LaTa6(Br5O)3 / P-31c (163)

Phonon band structure

../../_images/mp-572512-band.png

Phonon DOS

../../_images/mp-572512-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-572512-tprops.png

POSCAR.yaml

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

lattice:
- [     9.4677200100000007,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.7338600099999999,     8.1992860400000005,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    18.0558534799999997 ] # c
points:
- symbol: Cs # 1
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0446552200000000 ]
  mass: 132.905452
- symbol: Cs # 2
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9553447800000000 ]
  mass: 132.905452
- symbol: Cs # 3
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4553447800000000 ]
  mass: 132.905452
- symbol: Cs # 4
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5446552200000000 ]
  mass: 132.905452
- symbol: La # 5
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7500000000000000 ]
  mass: 138.905470
- symbol: La # 6
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2500000000000000 ]
  mass: 138.905470
- symbol: Ta # 7
  coordinates: [  0.1895000700000000,  0.0159753600000000,  0.8137078000000000 ]
  mass: 180.947880
- symbol: Ta # 8
  coordinates: [  0.9840246400000000,  0.1735247000000000,  0.8137078000000000 ]
  mass: 180.947880
- symbol: Ta # 9
  coordinates: [  0.8104999300000000,  0.8264753000000000,  0.3137078000000000 ]
  mass: 180.947880
- symbol: Ta # 10
  coordinates: [  0.9840246400000000,  0.8104999300000000,  0.6862922000000000 ]
  mass: 180.947880
- symbol: Ta # 11
  coordinates: [  0.0159753600000000,  0.1895000700000000,  0.3137078000000000 ]
  mass: 180.947880
- symbol: Ta # 12
  coordinates: [  0.1735247000000000,  0.9840246400000000,  0.3137078000000000 ]
  mass: 180.947880
- symbol: Ta # 13
  coordinates: [  0.1895000700000000,  0.1735247000000000,  0.6862922000000000 ]
  mass: 180.947880
- symbol: Ta # 14
  coordinates: [  0.8264753000000000,  0.8104999300000000,  0.8137078000000000 ]
  mass: 180.947880
- symbol: Ta # 15
  coordinates: [  0.0159753600000000,  0.8264753000000000,  0.1862922000000000 ]
  mass: 180.947880
- symbol: Ta # 16
  coordinates: [  0.8264753000000000,  0.0159753600000000,  0.6862922000000000 ]
  mass: 180.947880
- symbol: Ta # 17
  coordinates: [  0.8104999300000000,  0.9840246400000000,  0.1862922000000000 ]
  mass: 180.947880
- symbol: Ta # 18
  coordinates: [  0.1735247000000000,  0.1895000700000000,  0.1862922000000000 ]
  mass: 180.947880
- symbol: Br # 19
  coordinates: [  0.5288458600000000,  0.9263057900000000,  0.1179335000000000 ]
  mass: 79.904000
- symbol: Br # 20
  coordinates: [  0.3974599300000000,  0.9263057900000000,  0.3820665000000000 ]
  mass: 79.904000
- symbol: Br # 21
  coordinates: [  0.2047644700000000,  0.2225790800000000,  0.9132544200000000 ]
  mass: 79.904000
- symbol: Br # 22
  coordinates: [  0.4711541400000000,  0.3974599300000000,  0.6179335000000000 ]
  mass: 79.904000
- symbol: Br # 23
  coordinates: [  0.7853299000000000,  0.2146701000000000,  0.2500000000000000 ]
  mass: 79.904000
- symbol: Br # 24
  coordinates: [  0.0736942100000000,  0.4711541400000000,  0.3820665000000000 ]
  mass: 79.904000
- symbol: Br # 25
  coordinates: [  0.5288458600000000,  0.6025400700000000,  0.3820665000000000 ]
  mass: 79.904000
- symbol: Br # 26
  coordinates: [  0.2047644700000000,  0.9821854000000000,  0.5867455800000000 ]
  mass: 79.904000
- symbol: Br # 27
  coordinates: [  0.0178146000000000,  0.2225790800000000,  0.5867455800000000 ]
  mass: 79.904000
- symbol: Br # 28
  coordinates: [  0.9821854000000000,  0.2047644700000000,  0.0867455800000000 ]
  mass: 79.904000
- symbol: Br # 29
  coordinates: [  0.2225790800000000,  0.2047644700000000,  0.4132544200000000 ]
  mass: 79.904000
- symbol: Br # 30
  coordinates: [  0.4711541400000000,  0.0736942100000000,  0.8820665000000000 ]
  mass: 79.904000
- symbol: Br # 31
  coordinates: [  0.7952355300000000,  0.7774209200000000,  0.0867455800000000 ]
  mass: 79.904000
- symbol: Br # 32
  coordinates: [  0.4293401900000000,  0.2146701000000000,  0.2500000000000000 ]
  mass: 79.904000
- symbol: Br # 33
  coordinates: [  0.5706598100000000,  0.7853299000000000,  0.7500000000000000 ]
  mass: 79.904000
- symbol: Br # 34
  coordinates: [  0.6025400700000000,  0.0736942100000000,  0.6179335000000000 ]
  mass: 79.904000
- symbol: Br # 35
  coordinates: [  0.7853299000000000,  0.5706598100000000,  0.2500000000000000 ]
  mass: 79.904000
- symbol: Br # 36
  coordinates: [  0.7774209200000000,  0.7952355300000000,  0.5867455800000000 ]
  mass: 79.904000
- symbol: Br # 37
  coordinates: [  0.0736942100000000,  0.6025400700000000,  0.1179335000000000 ]
  mass: 79.904000
- symbol: Br # 38
  coordinates: [  0.2146701000000000,  0.4293401900000000,  0.7500000000000000 ]
  mass: 79.904000
- symbol: Br # 39
  coordinates: [  0.9263057900000000,  0.5288458600000000,  0.6179335000000000 ]
  mass: 79.904000
- symbol: Br # 40
  coordinates: [  0.0178146000000000,  0.7952355300000000,  0.9132544200000000 ]
  mass: 79.904000
- symbol: Br # 41
  coordinates: [  0.2225790800000000,  0.0178146000000000,  0.0867455800000000 ]
  mass: 79.904000
- symbol: Br # 42
  coordinates: [  0.6025400700000000,  0.5288458600000000,  0.8820665000000000 ]
  mass: 79.904000
- symbol: Br # 43
  coordinates: [  0.3974599300000000,  0.4711541400000000,  0.1179335000000000 ]
  mass: 79.904000
- symbol: Br # 44
  coordinates: [  0.9821854000000000,  0.7774209200000000,  0.4132544200000000 ]
  mass: 79.904000
- symbol: Br # 45
  coordinates: [  0.7952355300000000,  0.0178146000000000,  0.4132544200000000 ]
  mass: 79.904000
- symbol: Br # 46
  coordinates: [  0.2146701000000000,  0.7853299000000000,  0.7500000000000000 ]
  mass: 79.904000
- symbol: Br # 47
  coordinates: [  0.9263057900000000,  0.3974599300000000,  0.8820665000000000 ]
  mass: 79.904000
- symbol: Br # 48
  coordinates: [  0.7774209200000000,  0.9821854000000000,  0.9132544200000000 ]
  mass: 79.904000
- symbol: O  # 49
  coordinates: [  0.1816128300000000,  0.3632256700000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6367743300000001,  0.8183871700000001,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.1816128300000000,  0.8183871700000001,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8183871700000001,  0.1816128300000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.8183871700000001,  0.6367743300000001,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.3632256700000000,  0.1816128300000000,  0.7500000000000000 ]
  mass: 15.999400
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

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