P6_3mc (186)¶

Date page updated: 2018-4-17
Space group type: P6_3mc (186) / P 6c -2c
Number of formula units (Z): 2
Phonon raw data: mp-18274-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-18274/

Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.

POSCAR.yaml¶

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

lattice:
- [     5.8049831599999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -2.9024915800000000,     5.0272628800000003,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    19.1258932299999991 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8337979599999999 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3337979600000000 ]
  mass: 6.941000
- symbol: O  # 3
  coordinates: [  0.8390623500000000,  0.1609376500000000,  0.2438124500000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.1609376500000000,  0.8390623500000000,  0.7438124500000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.6781247000000000,  0.8390623500000000,  0.7438124500000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.8390623500000000,  0.6781247000000000,  0.2438124500000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.1688902200000000,  0.3377804400000000,  0.1217631000000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.3377804400000000,  0.1688902200000000,  0.6217631000000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.8311097800000000,  0.1688902200000000,  0.6217631000000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.1688902200000000,  0.8311097800000000,  0.1217631000000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.6622195600000000,  0.8311097800000000,  0.1217631000000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.8311097800000000,  0.6622195600000000,  0.6217631000000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1716202200000000,  0.3432404400000000,  0.3807515800000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.3432404400000000,  0.1716202200000000,  0.8807515800000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.1609376500000000,  0.3218753000000000,  0.7438124500000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.3218753000000000,  0.1609376500000000,  0.2438124500000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.4994150100000000,  0.9988300300000000,  0.0028798000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.9988300300000000,  0.4994150100000000,  0.5028798000000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5005849900000000,  0.4994150100000000,  0.5028798000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.4994150100000000,  0.5005849900000000,  0.0028798000000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.0011699700000000,  0.5005849900000000,  0.0028798000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5005849900000000,  0.0011699700000000,  0.5028798000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.8283797800000000,  0.6567595600000000,  0.8807515800000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6567595600000000,  0.8283797800000000,  0.3807515800000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.1716202200000000,  0.8283797800000000,  0.3807515800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8283797800000000,  0.1716202200000000,  0.8807515800000000 ]
  mass: 15.999400
- symbol: Nb # 27
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5602840600000000 ]
  mass: 92.906380
- symbol: Nb # 28
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0602840600000000 ]
  mass: 92.906380
- symbol: Nb # 29
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9322474500000000 ]
  mass: 92.906380
- symbol: Nb # 30
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4322474500000000 ]
  mass: 92.906380
- symbol: Nb # 31
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1918013400000000 ]
  mass: 92.906380
- symbol: Nb # 32
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6918013400000000 ]
  mass: 92.906380
- symbol: Ba # 33
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7504459500000000 ]
  mass: 137.327000
- symbol: Ba # 34
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2504459500000000 ]
  mass: 137.327000
- symbol: Ba # 35
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1295402300000000 ]
  mass: 137.327000
- symbol: Ba # 36
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6295402300000000 ]
  mass: 137.327000
- symbol: Ba # 37
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3562078800000000 ]
  mass: 137.327000
- symbol: Ba # 38
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8562078800000000 ]
  mass: 137.327000
- symbol: Ba # 39
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4980543600000000 ]
  mass: 137.327000
- symbol: Ba # 40
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9980543600000000 ]
  mass: 137.327000
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

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.