mp-18274-20180417.tar.lzma
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
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.