Materials id 6089 / BaZn2(PO4)2 / bdt

Phonon band structure

../../_images/mp-6089-band.png

Phonon DOS

../../_images/mp-6089-dos.png

Thermal properties at constant volume

../../_images/mp-6089-tprops.png

POSCAR.yaml

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

lattice:
- [     8.5836990300000000,     0.0000000000000000,    -0.0062449500000000 ] # a
- [     0.0000000000000000,     9.7773694399999993,     0.0000000000000000 ] # b
- [    -0.2449729900000000,     0.0000000000000000,     9.1508246399999997 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.2722145600000000,  0.5779686800000000,  0.6935701200000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.7277854400000000,  0.0779686800000000,  0.8064298800000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.7277854400000000,  0.4220313200000000,  0.3064298800000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.2722145600000000,  0.9220313200000000,  0.1935701200000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.2049790300000000,  0.3485854800000000,  0.9904732500000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.7950209700000000,  0.8485854800000000,  0.5095267500000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.7950209700000000,  0.6514145200000000,  0.0095267500000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.2049790300000000,  0.1514145200000000,  0.4904732500000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.5548125699999999,  0.3085336000000000,  0.1159842900000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.4451874300000000,  0.8085336000000000,  0.3840157100000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.4451874300000000,  0.6914664000000000,  0.8840157100000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.5548125699999999,  0.1914664000000000,  0.6159842900000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.9229819200000000,  0.3041078400000000,  0.0459041800000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.0770180800000000,  0.8041078400000000,  0.4540958200000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.0770180800000000,  0.6958921600000000,  0.9540958200000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.9229819200000000,  0.1958921600000000,  0.5459041800000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.4557011900000000,  0.1324490300000000,  0.8718582300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.5442988100000000,  0.6324490300000000,  0.6281417700000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5442988100000000,  0.8675509700000000,  0.1281417700000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.4557011900000000,  0.3675509700000000,  0.3718582300000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.9925464400000000,  0.1103054100000000,  0.2970446900000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.0074535600000000,  0.6103054100000000,  0.2029553100000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.0074535600000000,  0.8896945900000000,  0.7029553100000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.9925464400000000,  0.3896945900000000,  0.7970446900000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5072198900000000,  0.0524811600000000,  0.3061956100000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4927801100000000,  0.5524811600000000,  0.1938043900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4927801100000000,  0.9475188400000000,  0.6938043900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.5072198900000000,  0.4475188400000000,  0.8061956100000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0581554000000000,  0.3541589400000000,  0.3752356500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9418446000000000,  0.8541589400000000,  0.1247643500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.9418446000000000,  0.6458410600000000,  0.6247643500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0581554000000000,  0.1458410600000000,  0.8752356500000000 ]
  mass: 15.999400
- symbol: P  # 33
  coordinates: [  0.5588485200000000,  0.4120495300000000,  0.2428957100000000 ]
  mass: 30.973762
- symbol: P  # 34
  coordinates: [  0.4411514800000000,  0.9120495300000000,  0.2571042900000000 ]
  mass: 30.973762
- symbol: P  # 35
  coordinates: [  0.5588485200000000,  0.0879504700000000,  0.7428957100000000 ]
  mass: 30.973762
- symbol: P  # 36
  coordinates: [  0.4411514800000000,  0.5879504700000000,  0.7571042900000000 ]
  mass: 30.973762
- symbol: P  # 37
  coordinates: [  0.0483957600000000,  0.2970327600000000,  0.9268891700000000 ]
  mass: 30.973762
- symbol: P  # 38
  coordinates: [  0.9516042400000000,  0.7970327600000000,  0.5731108300000000 ]
  mass: 30.973762
- symbol: P  # 39
  coordinates: [  0.9516042400000000,  0.7029672400000000,  0.0731108300000000 ]
  mass: 30.973762
- symbol: P  # 40
  coordinates: [  0.0483957600000000,  0.2029672400000000,  0.4268891700000000 ]
  mass: 30.973762
- symbol: Zn # 41
  coordinates: [  0.4167097600000000,  0.3187273200000000,  0.9414567000000000 ]
  mass: 65.409000
- symbol: Zn # 42
  coordinates: [  0.5832902400000000,  0.6812726800000000,  0.0585433000000000 ]
  mass: 65.409000
- symbol: Zn # 43
  coordinates: [  0.9276798300000000,  0.4251026300000000,  0.2098887900000000 ]
  mass: 65.409000
- symbol: Zn # 44
  coordinates: [  0.5832902400000000,  0.8187273200000000,  0.5585433000000000 ]
  mass: 65.409000
- symbol: Zn # 45
  coordinates: [  0.0723201700000000,  0.5748973700000000,  0.7901112100000000 ]
  mass: 65.409000
- symbol: Zn # 46
  coordinates: [  0.9276798300000000,  0.0748973700000000,  0.7098887900000000 ]
  mass: 65.409000
- symbol: Zn # 47
  coordinates: [  0.0723201700000000,  0.9251026300000000,  0.2901112100000000 ]
  mass: 65.409000
- symbol: Zn # 48
  coordinates: [  0.4167097600000000,  0.1812726800000000,  0.4414567000000000 ]
  mass: 65.409000
- symbol: Ba # 49
  coordinates: [  0.7464001300000001,  0.0835884700000000,  0.1046897300000000 ]
  mass: 137.327000
- symbol: Ba # 50
  coordinates: [  0.2535998700000000,  0.5835884700000000,  0.3953102700000000 ]
  mass: 137.327000
- symbol: Ba # 51
  coordinates: [  0.2535998700000000,  0.9164115300000000,  0.8953102700000000 ]
  mass: 137.327000
- symbol: Ba # 52
  coordinates: [  0.7464001300000001,  0.4164115300000000,  0.6046897300000000 ]
  mass: 137.327000
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