Materials id 556021 / BaTeO3 / Pnma (62)

Phonon band structure

../../_images/mp-556021-band.png

Phonon DOS

../../_images/mp-556021-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-556021-tprops.png

POSCAR.yaml

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

lattice:
- [    14.8312117600000004,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     6.1199417299999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.2792934299999992 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.6930875500000000,  0.7500000000000000,  0.3565281000000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.9856417200000001,  0.7500000000000000,  0.3718743400000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.3069124500000000,  0.2500000000000000,  0.6434719000000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.0143582800000000,  0.2500000000000000,  0.6281256600000000 ]
  mass: 137.327000
- symbol: Ba # 5
  coordinates: [  0.8069124500000000,  0.2500000000000000,  0.8565281000000000 ]
  mass: 137.327000
- symbol: Ba # 6
  coordinates: [  0.5143582799999999,  0.2500000000000000,  0.8718743400000000 ]
  mass: 137.327000
- symbol: Ba # 7
  coordinates: [  0.5050702700000000,  0.7500000000000000,  0.6347368400000000 ]
  mass: 137.327000
- symbol: Ba # 8
  coordinates: [  0.9949297300000000,  0.2500000000000000,  0.1347368400000000 ]
  mass: 137.327000
- symbol: Ba # 9
  coordinates: [  0.0050702700000000,  0.7500000000000000,  0.8652631600000000 ]
  mass: 137.327000
- symbol: Ba # 10
  coordinates: [  0.1930875500000000,  0.7500000000000000,  0.1434719000000000 ]
  mass: 137.327000
- symbol: Ba # 11
  coordinates: [  0.4856417200000000,  0.7500000000000000,  0.1281256600000000 ]
  mass: 137.327000
- symbol: Ba # 12
  coordinates: [  0.4949297300000000,  0.2500000000000000,  0.3652631600000000 ]
  mass: 137.327000
- symbol: Te # 13
  coordinates: [  0.6624440000000000,  0.7500000000000000,  0.8829798100000000 ]
  mass: 127.600000
- symbol: Te # 14
  coordinates: [  0.3129083200000000,  0.7500000000000000,  0.8500806400000001 ]
  mass: 127.600000
- symbol: Te # 15
  coordinates: [  0.1399871100000000,  0.2500000000000000,  0.9000731500000000 ]
  mass: 127.600000
- symbol: Te # 16
  coordinates: [  0.3375560000000000,  0.2500000000000000,  0.1170201900000000 ]
  mass: 127.600000
- symbol: Te # 17
  coordinates: [  0.8600128900000000,  0.7500000000000000,  0.0999268500000000 ]
  mass: 127.600000
- symbol: Te # 18
  coordinates: [  0.3600128900000000,  0.7500000000000000,  0.4000731500000000 ]
  mass: 127.600000
- symbol: Te # 19
  coordinates: [  0.1624440000000000,  0.7500000000000000,  0.6170201900000000 ]
  mass: 127.600000
- symbol: Te # 20
  coordinates: [  0.8375560000000000,  0.2500000000000000,  0.3829798100000000 ]
  mass: 127.600000
- symbol: Te # 21
  coordinates: [  0.6399871100000000,  0.2500000000000000,  0.5999268500000000 ]
  mass: 127.600000
- symbol: Te # 22
  coordinates: [  0.6870916800000000,  0.2500000000000000,  0.1499193600000000 ]
  mass: 127.600000
- symbol: Te # 23
  coordinates: [  0.8129083200000000,  0.7500000000000000,  0.6499193599999999 ]
  mass: 127.600000
- symbol: Te # 24
  coordinates: [  0.1870916800000000,  0.2500000000000000,  0.3500806400000000 ]
  mass: 127.600000
- symbol: O  # 25
  coordinates: [  0.4787665100000000,  0.7500000000000000,  0.3466060400000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.6169073500000000,  0.0218923200000000,  0.2105738400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8810368600000000,  0.5181305899999999,  0.0006728000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8830926500000000,  0.5218923200000000,  0.7105738400000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5418373900000000,  0.7500000000000000,  0.9234700900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0418373900000000,  0.7500000000000000,  0.5765299100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0212334900000000,  0.2500000000000000,  0.8466060399999999 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8810368600000000,  0.9818694100000001,  0.0006728000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5212334900000000,  0.2500000000000000,  0.6533939600000001 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6169073500000000,  0.4781076800000000,  0.2105738400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3416336300000000,  0.7500000000000000,  0.9992352400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1583663700000000,  0.2500000000000000,  0.4992352400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6568040700000000,  0.9841390800000001,  0.7828391500000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6189631400000000,  0.0181305900000000,  0.5006728000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.8431959300000000,  0.4841390800000000,  0.2828391500000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.1169073500000000,  0.0218923200000000,  0.2894261600000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1189631400000000,  0.4818694100000000,  0.9993272000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.4581626100000000,  0.2500000000000000,  0.0765299100000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.3830926500000000,  0.9781076800000000,  0.7894261600000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.9787665100000000,  0.7500000000000000,  0.1533939600000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.3431959300000000,  0.4841390800000000,  0.2171608500000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3810368600000000,  0.5181305899999999,  0.4993272000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1189631400000000,  0.0181305900000000,  0.9993272000000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1568040700000000,  0.9841390800000001,  0.7171608500000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8830926500000000,  0.9781076800000000,  0.7105738400000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.3830926500000000,  0.5218923200000000,  0.7894261600000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.9581626100000000,  0.2500000000000000,  0.4234700900000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.1568040700000000,  0.5158609199999999,  0.7171608500000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.6583663700000000,  0.2500000000000000,  0.0007647600000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.8416336300000000,  0.7500000000000000,  0.5007647600000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.3431959300000000,  0.0158609200000000,  0.2171608500000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.6568040700000000,  0.5158609199999999,  0.7828391500000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.3810368600000000,  0.9818694100000001,  0.4993272000000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.8431959300000000,  0.0158609200000000,  0.2828391500000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.1169073500000000,  0.4781076800000000,  0.2894261600000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.6189631400000000,  0.4818694100000000,  0.5006728000000000 ]
  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