Materials id 3368 / LiNb3O8 / bdt

Phonon band structure

../../_images/mp-3368-band.png

Phonon DOS

../../_images/mp-3368-dos.png

Thermal properties at constant volume

../../_images/mp-3368-tprops.png

POSCAR.yaml

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

lattice:
- [     7.5173585500000000,     0.0000000000000000,    -0.0279592400000000 ] # a
- [     0.0000000000000000,     5.0414680699999996,     0.0000000000000000 ] # b
- [    -4.5556958200000004,     0.0000000000000000,    14.6912635700000003 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.7570322600000000,  0.7429337400000000,  0.9193766000000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.7570322600000000,  0.7570662600000000,  0.4193766000000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.2429677400000000,  0.2570662600000000,  0.0806234000000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.2429677400000000,  0.2429337400000000,  0.5806234000000000 ]
  mass: 6.941000
- symbol: O  # 5
  coordinates: [  0.5380589800000000,  0.0781718200000000,  0.1003726400000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.4619410200000000,  0.5781718200000000,  0.3996273600000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.4619410200000000,  0.9218281800000000,  0.8996273600000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.5380589800000000,  0.4218281800000000,  0.6003726400000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.8512688300000000,  0.9279230500000000,  0.0479994300000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.1487311700000000,  0.4279230500000000,  0.4520005700000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.1487311700000000,  0.0720769500000000,  0.9520005700000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.8512688300000000,  0.5720769500000000,  0.5479994300000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.7242737500000000,  0.5795398400000000,  0.1552737100000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.7242737500000000,  0.9204601600000000,  0.6552737100000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2757262500000000,  0.4204601600000000,  0.8447262900000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.2757262500000000,  0.0795398400000000,  0.3447262900000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.5873635300000000,  0.5699190700000000,  0.7837168500000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.4126364700000000,  0.0699190700000000,  0.7162831500000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.4126364700000000,  0.4300809300000000,  0.2162831500000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.5873635300000000,  0.9300809300000000,  0.2837168500000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.2380972900000000,  0.5968158400000000,  0.6549814300000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7619027100000000,  0.0968158400000000,  0.8450185700000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.7619027100000000,  0.4031841600000000,  0.3450185700000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2380972900000000,  0.9031841600000000,  0.1549814300000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.9137207800000000,  0.4176325900000000,  0.7154774699999999 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0862792200000000,  0.9176325900000000,  0.7845225300000001 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0862792200000000,  0.5823674100000000,  0.2845225300000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9137207800000000,  0.0823674100000000,  0.2154774700000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3532763600000000,  0.8981913300000000,  0.5402863300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6467236400000000,  0.3981913300000000,  0.9597136700000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6467236400000000,  0.1018086700000000,  0.4597136700000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3532763600000000,  0.6018086700000000,  0.0402863300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0029464700000000,  0.0676778200000000,  0.5987123500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9970535300000000,  0.5676778200000000,  0.9012876500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.9970535300000000,  0.9323221800000000,  0.4012876500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0029464700000000,  0.4323221800000000,  0.0987123500000000 ]
  mass: 15.999400
- symbol: Nb # 37
  coordinates: [  0.0189886700000000,  0.7567662600000000,  0.1646825600000000 ]
  mass: 92.906380
- symbol: Nb # 38
  coordinates: [  0.9810113300000000,  0.2567662600000000,  0.3353174400000000 ]
  mass: 92.906380
- symbol: Nb # 39
  coordinates: [  0.9810113300000000,  0.2432337400000000,  0.8353174400000000 ]
  mass: 92.906380
- symbol: Nb # 40
  coordinates: [  0.0189886700000000,  0.7432337400000000,  0.6646825600000000 ]
  mass: 92.906380
- symbol: Nb # 41
  coordinates: [  0.7494018099999999,  0.2531763600000000,  0.0743693000000000 ]
  mass: 92.906380
- symbol: Nb # 42
  coordinates: [  0.2505981900000000,  0.7531763600000000,  0.4256307000000000 ]
  mass: 92.906380
- symbol: Nb # 43
  coordinates: [  0.2505981900000000,  0.7468236400000000,  0.9256307000000000 ]
  mass: 92.906380
- symbol: Nb # 44
  coordinates: [  0.7494018099999999,  0.2468236400000000,  0.5743693000000000 ]
  mass: 92.906380
- symbol: Nb # 45
  coordinates: [  0.5094744800000000,  0.7640420000000000,  0.1687232700000000 ]
  mass: 92.906380
- symbol: Nb # 46
  coordinates: [  0.4905255200000000,  0.2640420000000000,  0.3312767300000000 ]
  mass: 92.906380
- symbol: Nb # 47
  coordinates: [  0.4905255200000000,  0.2359580000000000,  0.8312767300000000 ]
  mass: 92.906380
- symbol: Nb # 48
  coordinates: [  0.5094744800000000,  0.7359580000000000,  0.6687232700000000 ]
  mass: 92.906380
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