Materials id 3540 / Li2SnO3 / bdt

Phonon band structure

../../_images/mp-3540-band.png

Phonon DOS

../../_images/mp-3540-dos.png

Thermal properties at constant volume

../../_images/mp-3540-tprops.png

POSCAR.yaml

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

lattice:
- [     5.2901455899999998,     0.0000000000000000,     0.0040068600000000 ] # a
- [     0.0000000000000000,     9.1856455799999992,     0.0000000000000000 ] # b
- [    -1.7939876400000001,     0.0000000000000000,     9.8150910000000007 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.2642506300000000,  0.5779206800000000,  0.0007817900000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.7357493700000000,  0.5779206800000000,  0.4992182100000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.2357493700000000,  0.9220793200000000,  0.9992182100000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.7642506300000000,  0.9220793200000000,  0.5007817900000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.5000000000000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.5000000000000000,  0.5849955500000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.0000000000000000,  0.9150044500000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.7642506300000000,  0.0779206800000000,  0.0007817900000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.2357493700000000,  0.0779206800000000,  0.4992182100000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.7357493700000000,  0.4220793200000000,  0.9992182100000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.2642506300000000,  0.4220793200000000,  0.5007817900000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.5000000000000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.0000000000000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.0000000000000000,  0.0849955500000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.5000000000000000,  0.4150044500000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: O  # 17
  coordinates: [  0.3663173600000000,  0.5916566800000000,  0.3704389500000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.3647919800000000,  0.7588972300000000,  0.8680508500000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6336826400000000,  0.5916566800000000,  0.1295610500000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1336826400000000,  0.9083433200000000,  0.6295610500000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.8882197700000000,  0.5831945500000000,  0.8680864000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6352080200000000,  0.7588972300000000,  0.6319491500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1352080200000000,  0.7411027700000000,  0.1319491500000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8647919800000000,  0.7411027700000000,  0.3680508500000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3882197700000000,  0.9168054500000000,  0.3680864000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1117802300000000,  0.5831945500000000,  0.6319136000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6117802300000000,  0.9168054500000000,  0.1319136000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8663173600000000,  0.9083433200000000,  0.8704389500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8663173600000000,  0.0916566800000000,  0.3704389500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8647919800000000,  0.2588972300000000,  0.8680508500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1336826400000000,  0.0916566800000000,  0.1295610500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6336826400000000,  0.4083433200000000,  0.6295610500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3882197700000000,  0.0831945500000000,  0.8680864000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1352080200000000,  0.2588972300000000,  0.6319491500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6352080200000000,  0.2411027700000000,  0.1319491500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3647919800000000,  0.2411027700000000,  0.3680508500000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8882197700000000,  0.4168054500000000,  0.3680864000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6117802300000000,  0.0831945500000000,  0.6319136000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1117802300000000,  0.4168054500000000,  0.1319136000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3663173600000000,  0.4083433200000000,  0.8704389500000000 ]
  mass: 15.999400
- symbol: Sn # 41
  coordinates: [  0.0000000000000000,  0.5828456800000000,  0.2500000000000000 ]
  mass: 118.710000
- symbol: Sn # 42
  coordinates: [  0.5000000000000000,  0.7502955400000000,  0.2500000000000000 ]
  mass: 118.710000
- symbol: Sn # 43
  coordinates: [  0.0000000000000000,  0.7497044600000000,  0.7500000000000000 ]
  mass: 118.710000
- symbol: Sn # 44
  coordinates: [  0.5000000000000000,  0.9171543200000000,  0.7500000000000000 ]
  mass: 118.710000
- symbol: Sn # 45
  coordinates: [  0.5000000000000000,  0.0828456800000000,  0.2500000000000000 ]
  mass: 118.710000
- symbol: Sn # 46
  coordinates: [  0.0000000000000000,  0.2502955400000000,  0.2500000000000000 ]
  mass: 118.710000
- symbol: Sn # 47
  coordinates: [  0.5000000000000000,  0.2497044600000000,  0.7500000000000000 ]
  mass: 118.710000
- symbol: Sn # 48
  coordinates: [  0.0000000000000000,  0.4171543200000000,  0.7500000000000000 ]
  mass: 118.710000
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