Materials id 4590 / Mg(GaO2)2 / bdt

Phonon band structure

../../_images/mp-4590-band.png

Phonon DOS

../../_images/mp-4590-dos.png

Thermal properties at constant volume

../../_images/mp-4590-tprops.png

POSCAR.yaml

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

lattice:
- [     8.3684846400000001,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     8.3684846400000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.3684846400000001 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.1362487100000000,  0.3637512900000000,  0.1362487100000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.8862487100000001,  0.3862487100000000,  0.3862487100000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.1137512900000000,  0.6137512899999999,  0.3862487100000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.8862487100000001,  0.6137512899999999,  0.6137512899999999 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.6362487100000001,  0.6362487100000001,  0.3637512900000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.8637512899999999,  0.6362487100000001,  0.1362487100000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.6137512899999999,  0.8862487100000001,  0.6137512899999999 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.8637512899999999,  0.8637512899999999,  0.3637512900000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.1362487100000000,  0.8637512899999999,  0.6362487100000001 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.8862487100000001,  0.8862487100000001,  0.8862487100000001 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.1137512900000000,  0.1137512900000000,  0.8862487100000001 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.8862487100000001,  0.1137512900000000,  0.1137512900000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.6362487100000001,  0.1362487100000000,  0.8637512899999999 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.8637512899999999,  0.1362487100000000,  0.6362487100000001 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.6137512899999999,  0.3862487100000000,  0.1137512900000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8637512899999999,  0.3637512900000000,  0.8637512899999999 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.6362487100000001,  0.3637512900000000,  0.6362487100000001 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.3862487100000000,  0.3862487100000000,  0.8862487100000001 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6137512899999999,  0.6137512899999999,  0.8862487100000001 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3862487100000000,  0.6137512899999999,  0.1137512900000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.1362487100000000,  0.6362487100000001,  0.8637512899999999 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.3637512900000000,  0.6362487100000001,  0.6362487100000001 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1137512900000000,  0.8862487100000001,  0.1137512900000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.3637512900000000,  0.8637512899999999,  0.8637512899999999 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6362487100000001,  0.8637512899999999,  0.1362487100000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3862487100000000,  0.8862487100000001,  0.3862487100000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6137512899999999,  0.1137512900000000,  0.3862487100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3862487100000000,  0.1137512900000000,  0.6137512899999999 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1362487100000000,  0.1362487100000000,  0.3637512900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3637512900000000,  0.1362487100000000,  0.1362487100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1137512900000000,  0.3862487100000000,  0.6137512899999999 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3637512900000000,  0.3637512900000000,  0.3637512900000000 ]
  mass: 15.999400
- symbol: Mg # 33
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 24.305000
- symbol: Mg # 34
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 24.305000
- symbol: Mg # 35
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 24.305000
- symbol: Mg # 36
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 24.305000
- symbol: Mg # 37
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 24.305000
- symbol: Mg # 38
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 24.305000
- symbol: Mg # 39
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 24.305000
- symbol: Mg # 40
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 24.305000
- symbol: Ga # 41
  coordinates: [  0.6250000000000000,  0.6250000000000000,  0.1250000000000000 ]
  mass: 69.723000
- symbol: Ga # 42
  coordinates: [  0.8750000000000000,  0.6250000000000000,  0.3750000000000000 ]
  mass: 69.723000
- symbol: Ga # 43
  coordinates: [  0.1250000000000000,  0.3750000000000000,  0.3750000000000000 ]
  mass: 69.723000
- symbol: Ga # 44
  coordinates: [  0.8750000000000000,  0.3750000000000000,  0.6250000000000000 ]
  mass: 69.723000
- symbol: Ga # 45
  coordinates: [  0.6250000000000000,  0.1250000000000000,  0.6250000000000000 ]
  mass: 69.723000
- symbol: Ga # 46
  coordinates: [  0.8750000000000000,  0.1250000000000000,  0.8750000000000000 ]
  mass: 69.723000
- symbol: Ga # 47
  coordinates: [  0.1250000000000000,  0.8750000000000000,  0.8750000000000000 ]
  mass: 69.723000
- symbol: Ga # 48
  coordinates: [  0.8750000000000000,  0.8750000000000000,  0.1250000000000000 ]
  mass: 69.723000
- symbol: Ga # 49
  coordinates: [  0.1250000000000000,  0.6250000000000000,  0.6250000000000000 ]
  mass: 69.723000
- symbol: Ga # 50
  coordinates: [  0.3750000000000000,  0.6250000000000000,  0.8750000000000000 ]
  mass: 69.723000
- symbol: Ga # 51
  coordinates: [  0.6250000000000000,  0.3750000000000000,  0.8750000000000000 ]
  mass: 69.723000
- symbol: Ga # 52
  coordinates: [  0.3750000000000000,  0.3750000000000000,  0.1250000000000000 ]
  mass: 69.723000
- symbol: Ga # 53
  coordinates: [  0.1250000000000000,  0.1250000000000000,  0.1250000000000000 ]
  mass: 69.723000
- symbol: Ga # 54
  coordinates: [  0.3750000000000000,  0.1250000000000000,  0.3750000000000000 ]
  mass: 69.723000
- symbol: Ga # 55
  coordinates: [  0.6250000000000000,  0.8750000000000000,  0.3750000000000000 ]
  mass: 69.723000
- symbol: Ga # 56
  coordinates: [  0.3750000000000000,  0.8750000000000000,  0.6250000000000000 ]
  mass: 69.723000
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.

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