Materials id 558125 / BaTiO3 / C222_1 (20)

Phonon band structure

../../_images/mp-558125-band.png

Phonon DOS

../../_images/mp-558125-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558125-tprops.png

POSCAR.yaml

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

lattice:
- [     5.7393274500000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.8878333299999994,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.9457731599999999 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.4868859600000000,  0.8339830800000000,  0.9034883400000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.4868859600000000,  0.1660169200000000,  0.0965116600000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.5131140400000000,  0.1660169200000000,  0.4034883400000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.5000000000000000,  0.5005118700000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 5
  coordinates: [  0.5000000000000000,  0.4994881300000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 6
  coordinates: [  0.5131140400000000,  0.8339830800000000,  0.5965116600000000 ]
  mass: 137.327000
- symbol: Ba # 7
  coordinates: [  0.9868859600000000,  0.3339830800000000,  0.9034883400000000 ]
  mass: 137.327000
- symbol: Ba # 8
  coordinates: [  0.9868859600000000,  0.6660169200000000,  0.0965116600000000 ]
  mass: 137.327000
- symbol: Ba # 9
  coordinates: [  0.0131140400000000,  0.6660169200000000,  0.4034883400000000 ]
  mass: 137.327000
- symbol: Ba # 10
  coordinates: [  0.0000000000000000,  0.0005118700000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 11
  coordinates: [  0.0000000000000000,  0.9994881300000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 12
  coordinates: [  0.0131140400000000,  0.3339830800000000,  0.5965116600000000 ]
  mass: 137.327000
- symbol: Ti # 13
  coordinates: [  0.4787508600000000,  0.8320170800000000,  0.1539305000000000 ]
  mass: 47.867000
- symbol: Ti # 14
  coordinates: [  0.4787508600000000,  0.1679829200000000,  0.8460695000000000 ]
  mass: 47.867000
- symbol: Ti # 15
  coordinates: [  0.0240193200000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: Ti # 16
  coordinates: [  0.5212491400000000,  0.8320170800000000,  0.3460695000000000 ]
  mass: 47.867000
- symbol: Ti # 17
  coordinates: [  0.9759806800000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Ti # 18
  coordinates: [  0.5212491400000000,  0.1679829200000000,  0.6539305000000000 ]
  mass: 47.867000
- symbol: Ti # 19
  coordinates: [  0.9787508600000000,  0.3320170800000000,  0.1539305000000000 ]
  mass: 47.867000
- symbol: Ti # 20
  coordinates: [  0.9787508600000000,  0.6679829200000000,  0.8460695000000000 ]
  mass: 47.867000
- symbol: Ti # 21
  coordinates: [  0.5240193200000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: Ti # 22
  coordinates: [  0.0212491400000000,  0.3320170800000000,  0.3460695000000000 ]
  mass: 47.867000
- symbol: Ti # 23
  coordinates: [  0.4759806800000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Ti # 24
  coordinates: [  0.0212491400000000,  0.6679829200000000,  0.6539305000000000 ]
  mass: 47.867000
- symbol: O  # 25
  coordinates: [  0.5006742100000000,  0.6647804100000000,  0.4196605500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2480354800000000,  0.0823170200000000,  0.5809793200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7254964699999999,  0.2439768600000000,  0.7474976200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2478198800000000,  0.0836964300000000,  0.9194685500000001 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5006742100000000,  0.3352195900000000,  0.5803394500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7519645200000000,  0.9176829800000000,  0.0809793200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.2478198800000000,  0.9163035700000000,  0.0805314500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2745035300000000,  0.2439768600000000,  0.7525023800000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5000000000000000,  0.9809478200000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4993257900000000,  0.6647804100000000,  0.0803394500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7521801200000000,  0.0836964300000000,  0.5805314499999999 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5000000000000000,  0.0190521800000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.2480354800000000,  0.9176829800000000,  0.4190206800000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.4993257900000000,  0.3352195900000000,  0.9196605500000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.7519645200000000,  0.0823170200000000,  0.9190206800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.2745035300000000,  0.7560231400000000,  0.2474976200000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.7254964699999999,  0.7560231400000000,  0.2525023800000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7521801200000000,  0.9163035700000000,  0.4194685500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0006742100000000,  0.1647804100000000,  0.4196605500000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.7480354800000000,  0.5823170200000000,  0.5809793200000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.2254964700000000,  0.7439768600000000,  0.7474976200000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7478198800000000,  0.5836964300000000,  0.9194685500000001 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.0006742100000000,  0.8352195900000000,  0.5803394500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.2519645200000000,  0.4176829800000000,  0.0809793200000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.7478198800000000,  0.4163035700000000,  0.0805314500000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.7745035300000001,  0.7439768600000000,  0.7525023800000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.0000000000000000,  0.4809478200000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.9993257900000000,  0.1647804100000000,  0.0803394500000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.2521801200000000,  0.5836964300000000,  0.5805314499999999 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.0000000000000000,  0.5190521800000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.7480354800000000,  0.4176829800000000,  0.4190206800000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.9993257900000000,  0.8352195900000000,  0.9196605500000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.2519645200000000,  0.5823170200000000,  0.9190206800000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.7745035300000001,  0.2560231400000000,  0.2474976200000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.2254964700000000,  0.2560231400000000,  0.2525023800000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.2521801200000000,  0.4163035700000000,  0.4194685500000000 ]
  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
- 57
- 58
- 59
- 60

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