Materials id 555867 / BaNb2Bi2O9 / Cmc2_1 (36)

Phonon band structure

../../_images/mp-555867-band.png

Phonon DOS

../../_images/mp-555867-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-555867-tprops.png

POSCAR.yaml

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

lattice:
- [    25.0289290099999988,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     5.6454946799999997,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.6540822899999998 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.0000000000000000,  0.2521287500000000,  0.5349463400000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.5000000000000000,  0.2478712500000000,  0.0349463400000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.5000000000000000,  0.7521287500000000,  0.5349463400000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.0000000000000000,  0.7478712500000000,  0.0349463400000000 ]
  mass: 137.327000
- symbol: Nb # 5
  coordinates: [  0.9136901900000000,  0.7522746600000000,  0.5258520200000000 ]
  mass: 92.906380
- symbol: Nb # 6
  coordinates: [  0.9136901900000000,  0.2477253400000000,  0.0258520200000000 ]
  mass: 92.906380
- symbol: Nb # 7
  coordinates: [  0.5863098100000000,  0.2522746600000000,  0.5258520200000000 ]
  mass: 92.906380
- symbol: Nb # 8
  coordinates: [  0.5863098100000000,  0.7477253400000000,  0.0258520200000000 ]
  mass: 92.906380
- symbol: Nb # 9
  coordinates: [  0.4136901900000000,  0.2522746600000000,  0.5258520200000000 ]
  mass: 92.906380
- symbol: Nb # 10
  coordinates: [  0.4136901900000000,  0.7477253400000000,  0.0258520200000000 ]
  mass: 92.906380
- symbol: Nb # 11
  coordinates: [  0.0863098100000000,  0.7522746600000000,  0.5258520200000000 ]
  mass: 92.906380
- symbol: Nb # 12
  coordinates: [  0.0863098100000000,  0.2477253400000000,  0.0258520200000000 ]
  mass: 92.906380
- symbol: Bi # 13
  coordinates: [  0.7989756000000000,  0.7845234100000000,  0.9432064400000000 ]
  mass: 208.980400
- symbol: Bi # 14
  coordinates: [  0.7989756000000000,  0.2154765900000000,  0.4432064400000000 ]
  mass: 208.980400
- symbol: Bi # 15
  coordinates: [  0.7010244000000000,  0.7154765900000000,  0.4432064400000000 ]
  mass: 208.980400
- symbol: Bi # 16
  coordinates: [  0.7010244000000000,  0.2845234100000000,  0.9432064400000000 ]
  mass: 208.980400
- symbol: Bi # 17
  coordinates: [  0.2989756000000000,  0.2845234100000000,  0.9432064400000000 ]
  mass: 208.980400
- symbol: Bi # 18
  coordinates: [  0.2989756000000000,  0.7154765900000000,  0.4432064400000000 ]
  mass: 208.980400
- symbol: Bi # 19
  coordinates: [  0.2010244000000000,  0.2154765900000000,  0.4432064400000000 ]
  mass: 208.980400
- symbol: Bi # 20
  coordinates: [  0.2010244000000000,  0.7845234100000000,  0.9432064400000000 ]
  mass: 208.980400
- symbol: O  # 21
  coordinates: [  0.7477842800000000,  0.9837451800000000,  0.2326409600000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5741712900000000,  0.5029633600000000,  0.7931628800000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.6604405000000000,  0.3122154200000000,  0.5583745800000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.5741712900000000,  0.4970366400000000,  0.2931628800000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.9148212500000000,  0.5068127400000000,  0.8000374400000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5851787500000000,  0.0068127400000000,  0.8000374400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6604405000000000,  0.6877845800000000,  0.0583745800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8395595000000000,  0.1877845800000000,  0.0583745800000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.9148212500000000,  0.4931872600000000,  0.3000374400000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5851787500000000,  0.9931872600000000,  0.3000374400000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.9258287100000000,  0.0029633600000000,  0.7931628800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9258287100000000,  0.9970366400000000,  0.2931628800000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7522157200000000,  0.5162548200000000,  0.7326409600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.7522157200000000,  0.4837451800000000,  0.2326409600000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7477842800000000,  0.0162548200000000,  0.7326409600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8395595000000000,  0.8122154200000000,  0.5583745800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5000000000000000,  0.7699984100000000,  0.0465049900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0000000000000000,  0.7300015900000000,  0.5465049900000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2477842800000000,  0.4837451800000000,  0.2326409600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.0741712900000000,  0.0029633600000000,  0.7931628800000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1604405000000000,  0.8122154200000000,  0.5583745800000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.0741712900000000,  0.9970366400000000,  0.2931628800000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.4148212500000000,  0.0068127400000000,  0.8000374400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.0851787500000000,  0.5068127400000000,  0.8000374400000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.1604405000000000,  0.1877845800000000,  0.0583745800000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3395595000000000,  0.6877845800000000,  0.0583745800000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.4148212500000000,  0.9931872600000000,  0.3000374400000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.0851787500000000,  0.4931872600000000,  0.3000374400000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.4258287100000000,  0.5029633600000000,  0.7931628800000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.4258287100000000,  0.4970366400000000,  0.2931628800000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.2522157200000000,  0.0162548200000000,  0.7326409600000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.2522157200000000,  0.9837451800000000,  0.2326409600000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.2477842800000000,  0.5162548200000000,  0.7326409600000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.3395595000000000,  0.3122154200000000,  0.5583745800000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.0000000000000000,  0.2699984100000000,  0.0465049900000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.5000000000000000,  0.2300015900000000,  0.5465049900000000 ]
  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
- 55
- 56

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