Materials id 540585 / BaGa2(GeO4)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-540585-band.png

Phonon DOS

../../_images/mp-540585-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-540585-tprops.png

POSCAR.yaml

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

lattice:
- [     8.7709926800000009,     0.0000000000000000,     0.0006884500000000 ] # a
- [     0.0000000000000000,     9.9632603900000003,     0.0000000000000000 ] # b
- [    -0.0617803900000000,     0.0000000000000000,     9.3920073399999993 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.2504152300000000,  0.5871072899999999,  0.3922818200000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.7495847700000000,  0.0871072900000000,  0.1077181800000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.7495847700000000,  0.4128927100000000,  0.6077181800000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.2504152300000000,  0.9128927100000001,  0.8922818200000000 ]
  mass: 137.327000
- symbol: Ge # 5
  coordinates: [  0.9386630100000000,  0.8043325900000000,  0.5658785900000000 ]
  mass: 72.640000
- symbol: Ge # 6
  coordinates: [  0.0613369900000000,  0.3043325900000000,  0.9341214100000000 ]
  mass: 72.640000
- symbol: Ge # 7
  coordinates: [  0.0613369900000000,  0.1956674100000000,  0.4341214100000000 ]
  mass: 72.640000
- symbol: Ge # 8
  coordinates: [  0.9386630100000000,  0.6956674100000000,  0.0658785900000000 ]
  mass: 72.640000
- symbol: Ge # 9
  coordinates: [  0.5626858600000000,  0.0835256500000000,  0.7352069700000000 ]
  mass: 72.640000
- symbol: Ge # 10
  coordinates: [  0.4373141400000000,  0.5835256500000000,  0.7647930300000000 ]
  mass: 72.640000
- symbol: Ge # 11
  coordinates: [  0.4373141400000000,  0.9164743500000000,  0.2647930300000000 ]
  mass: 72.640000
- symbol: Ge # 12
  coordinates: [  0.5626858600000000,  0.4164743500000000,  0.2352069700000000 ]
  mass: 72.640000
- symbol: Ga # 13
  coordinates: [  0.5705344200000000,  0.8087706600000000,  0.5623332000000000 ]
  mass: 69.723000
- symbol: Ga # 14
  coordinates: [  0.4294655800000000,  0.3087706600000000,  0.9376668000000000 ]
  mass: 69.723000
- symbol: Ga # 15
  coordinates: [  0.4294655800000000,  0.1912293400000000,  0.4376668000000000 ]
  mass: 69.723000
- symbol: Ga # 16
  coordinates: [  0.5705344200000000,  0.6912293400000000,  0.0623332000000000 ]
  mass: 69.723000
- symbol: Ga # 17
  coordinates: [  0.9335497500000000,  0.0801105100000000,  0.7278738800000000 ]
  mass: 69.723000
- symbol: Ga # 18
  coordinates: [  0.0664502500000000,  0.5801105100000000,  0.7721261200000000 ]
  mass: 69.723000
- symbol: Ga # 19
  coordinates: [  0.0664502500000000,  0.9198894900000000,  0.2721261200000000 ]
  mass: 69.723000
- symbol: Ga # 20
  coordinates: [  0.9335497500000000,  0.4198894900000000,  0.2278738800000000 ]
  mass: 69.723000
- symbol: O  # 21
  coordinates: [  0.0106773800000000,  0.9108714500000000,  0.7012017699999999 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.9893226200000000,  0.4108714500000000,  0.7987982300000001 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9893226200000000,  0.0891285500000000,  0.2987982300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0106773800000000,  0.5891285500000000,  0.2012017700000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.4907190600000000,  0.9229364000000000,  0.6979608800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5092809400000000,  0.4229364000000000,  0.8020391200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5092809400000000,  0.0770636000000000,  0.3020391200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4907190600000000,  0.5770636000000000,  0.1979608800000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.9393883600000000,  0.6359837600000000,  0.6244124400000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0606116400000000,  0.1359837600000000,  0.8755875600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0606116400000000,  0.3640162400000000,  0.3755875600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9393883600000000,  0.8640162400000000,  0.1244124400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5591148800000000,  0.6333998400000000,  0.6249743500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4408851200000000,  0.1333998400000000,  0.8750256500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4408851200000000,  0.3666001600000000,  0.3750256500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5591148800000000,  0.8666001600000000,  0.1249743500000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0703895600000000,  0.8076379900000000,  0.4252092600000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.9296104400000000,  0.3076379900000000,  0.0747907400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.9296104400000000,  0.1923620100000000,  0.5747907400000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.0703895600000000,  0.6923620100000000,  0.9252092600000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.4361430200000000,  0.8073872300000000,  0.4102737000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.5638569800000000,  0.3073872300000000,  0.0897263000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.5638569800000000,  0.1926127700000000,  0.5897263000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.4361430200000000,  0.6926127700000000,  0.9102737000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7604422600000000,  0.8604251300000000,  0.5086670599999999 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.2395577400000000,  0.3604251300000000,  0.9913329400000001 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.2395577400000000,  0.1395748700000000,  0.4913329400000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.7604422600000000,  0.6395748700000000,  0.0086670600000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.7453928100000000,  0.0870258300000000,  0.8148593800000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.2546071900000000,  0.5870258300000000,  0.6851406200000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.2546071900000000,  0.9129741700000000,  0.1851406200000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.7453928100000000,  0.4129741700000000,  0.3148593800000000 ]
  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

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