mp-14531-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.3481440300000003, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 10.4243176900000005, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 7.0705945600000000 ] # c
points:
- symbol: O # 1
coordinates: [ 0.6965769500000000, 0.1407911300000000, 0.7968592000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.3034230500000000, 0.8592088700000000, 0.7968592000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.6965769500000000, 0.8592088700000000, 0.7031408000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.3034230500000000, 0.1407911300000000, 0.7031408000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.3034230500000000, 0.8592088700000000, 0.2031408000000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.6965769500000000, 0.1407911300000000, 0.2031408000000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.3034230500000000, 0.1407911300000000, 0.2968592000000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.6965769500000000, 0.8592088700000000, 0.2968592000000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.4873020500000000, 0.6691791499999999, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.5126979500000000, 0.3308208500000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.4873020500000000, 0.3308208500000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.5126979500000000, 0.6691791499999999, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.6106391600000000, 0.9274387100000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.3893608400000000, 0.0725612900000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.6106391600000000, 0.0725612900000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.3893608400000000, 0.9274387100000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.1965769500000000, 0.6407911300000000, 0.2968592000000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8034230500000000, 0.3592088700000000, 0.2968592000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1965769500000000, 0.3592088700000000, 0.2031408000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.8034230500000000, 0.6407911300000000, 0.2031408000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.8034230500000000, 0.3592088700000000, 0.7031408000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.1965769500000000, 0.6407911300000000, 0.7031408000000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.8034230500000000, 0.6407911300000000, 0.7968592000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.1965769500000000, 0.3592088700000000, 0.7968592000000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.9873020500000000, 0.1691791500000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.0126979500000000, 0.8308208500000001, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.9873020500000000, 0.8308208500000001, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.0126979500000000, 0.1691791500000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.1106391600000000, 0.4274387100000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.8893608400000000, 0.5725612900000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.1106391600000000, 0.5725612900000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.8893608400000000, 0.4274387100000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: Na # 33
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 34
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 35
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 36
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Nb # 37
coordinates: [ 0.2509508200000000, 0.7648885900000000, 0.5000000000000000 ]
mass: 92.906380
- symbol: Nb # 38
coordinates: [ 0.7490491800000000, 0.2351114100000000, 0.5000000000000000 ]
mass: 92.906380
- symbol: Nb # 39
coordinates: [ 0.2509508200000000, 0.2351114100000000, 0.0000000000000000 ]
mass: 92.906380
- symbol: Nb # 40
coordinates: [ 0.7490491800000000, 0.7648885900000000, 0.0000000000000000 ]
mass: 92.906380
- symbol: Nb # 41
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 92.906380
- symbol: Nb # 42
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 92.906380
- symbol: Nb # 43
coordinates: [ 0.7509508200000000, 0.2648885900000000, 0.0000000000000000 ]
mass: 92.906380
- symbol: Nb # 44
coordinates: [ 0.2490491800000000, 0.7351114100000000, 0.0000000000000000 ]
mass: 92.906380
- symbol: Nb # 45
coordinates: [ 0.7509508200000000, 0.7351114100000000, 0.5000000000000000 ]
mass: 92.906380
- symbol: Nb # 46
coordinates: [ 0.2490491800000000, 0.2648885900000000, 0.5000000000000000 ]
mass: 92.906380
- symbol: Nb # 47
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 92.906380
- symbol: Nb # 48
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2500000000000000 ]
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
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.