Materials id 2931 / Li2TiO3 / bdt

Phonon band structure

../../_images/mp-2931-band.png

Phonon DOS

../../_images/mp-2931-dos.png

Thermal properties at constant volume

../../_images/mp-2931-tprops.png

POSCAR.yaml

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

lattice:
- [     5.0339511899999998,     0.0000000000000000,     0.0024010000000000 ] # a
- [     0.0000000000000000,     8.7361765699999996,     0.0000000000000000 ] # b
- [    -1.7154035800000000,     0.0000000000000000,     9.5116129600000008 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.7603436300000000,  0.0797539200000000,  0.0003827700000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.2396563700000000,  0.0797539200000000,  0.4996172300000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.7396563700000000,  0.4202460800000000,  0.9996172300000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.2603436300000000,  0.4202460800000000,  0.5003827700000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.5000000000000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.0000000000000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.0000000000000000,  0.0840799400000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.5000000000000000,  0.4159200600000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.2603436300000000,  0.5797539200000000,  0.0003827700000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.7396563700000000,  0.5797539200000000,  0.4996172300000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.2396563700000000,  0.9202460800000000,  0.9996172300000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.7603436300000000,  0.9202460800000000,  0.5003827700000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.5000000000000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.5000000000000000,  0.5840799400000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.0000000000000000,  0.9159200600000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: O  # 17
  coordinates: [  0.8618421500000000,  0.0934307100000000,  0.3663171400000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.8606557900000000,  0.2621453100000000,  0.8642219400000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.1381578500000000,  0.0934307100000000,  0.1336828600000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.6381578500000000,  0.4065692900000000,  0.6336828600000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3932139500000000,  0.0840693700000000,  0.8641610300000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.1393442100000000,  0.2621453100000000,  0.6357780600000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.6393442100000000,  0.2378546900000000,  0.1357780600000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.3606557900000000,  0.2378546900000000,  0.3642219400000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8932139500000000,  0.4159306300000000,  0.3641610300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.6067860500000000,  0.0840693700000000,  0.6358389700000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1067860500000000,  0.4159306300000000,  0.1358389700000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3618421500000000,  0.4065692900000000,  0.8663171400000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3618421500000000,  0.5934307100000000,  0.3663171400000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3606557900000000,  0.7621453100000000,  0.8642219400000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6381578500000000,  0.5934307100000000,  0.1336828600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1381578500000000,  0.9065692900000000,  0.6336828600000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8932139500000000,  0.5840693700000000,  0.8641610300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6393442100000000,  0.7621453100000000,  0.6357780600000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.1393442100000000,  0.7378546900000000,  0.1357780600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8606557900000000,  0.7378546900000000,  0.3642219400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3932139500000000,  0.9159306300000000,  0.3641610300000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.1067860500000000,  0.5840693700000000,  0.6358389700000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6067860500000000,  0.9159306300000000,  0.1358389700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8618421500000000,  0.9065692900000000,  0.8663171400000000 ]
  mass: 15.999400
- symbol: Ti # 41
  coordinates: [  0.0000000000000000,  0.4171079000000000,  0.7500000000000000 ]
  mass: 47.867000
- symbol: Ti # 42
  coordinates: [  0.0000000000000000,  0.2506055100000000,  0.2500000000000000 ]
  mass: 47.867000
- symbol: Ti # 43
  coordinates: [  0.5000000000000000,  0.2493944900000000,  0.7500000000000000 ]
  mass: 47.867000
- symbol: Ti # 44
  coordinates: [  0.5000000000000000,  0.0828921000000000,  0.2500000000000000 ]
  mass: 47.867000
- symbol: Ti # 45
  coordinates: [  0.5000000000000000,  0.9171079000000000,  0.7500000000000000 ]
  mass: 47.867000
- symbol: Ti # 46
  coordinates: [  0.5000000000000000,  0.7506055100000000,  0.2500000000000000 ]
  mass: 47.867000
- symbol: Ti # 47
  coordinates: [  0.0000000000000000,  0.7493944900000000,  0.7500000000000000 ]
  mass: 47.867000
- symbol: Ti # 48
  coordinates: [  0.0000000000000000,  0.5828921000000000,  0.2500000000000000 ]
  mass: 47.867000
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

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