mp-4748-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.7675685300000001, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 7.8627514600000001, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 7.8716147400000001 ] # c
points:
- symbol: O # 1
coordinates: [ 0.2927357400000000, 0.2429602300000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.7072642600000000, 0.7570397700000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.2927357400000000, 0.7570397700000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.7072642600000000, 0.2429602300000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.5000000000000000, 0.7932808600000000, 0.5416090000000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.5000000000000000, 0.2067191400000000, 0.0416090000000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.5000000000000000, 0.2067191400000000, 0.4583910000000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.5000000000000000, 0.7932808600000000, 0.9583910000000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.7954918500000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.2045081500000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.2045081500000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.7954918500000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.7927357400000000, 0.7429602300000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.2072642600000000, 0.2570397700000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.7927357400000000, 0.2570397700000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.2072642600000000, 0.7429602300000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.0000000000000000, 0.2932808600000000, 0.5416090000000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.0000000000000000, 0.7067191400000000, 0.0416090000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.0000000000000000, 0.7067191400000000, 0.4583910000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.0000000000000000, 0.2932808600000000, 0.9583910000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.2954918500000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.7045081500000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.7045081500000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.2954918500000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: Na # 25
coordinates: [ 0.5000000000000000, 0.9880413000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 26
coordinates: [ 0.5000000000000000, 0.0119587000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 27
coordinates: [ 0.5000000000000000, 0.4969393900000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 28
coordinates: [ 0.5000000000000000, 0.5030606100000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 29
coordinates: [ 0.0000000000000000, 0.4880413000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 30
coordinates: [ 0.0000000000000000, 0.5119587000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 31
coordinates: [ 0.0000000000000000, 0.9969393900000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 32
coordinates: [ 0.0000000000000000, 0.0030606100000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Nb # 33
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.5000000000000000 ]
mass: 92.906380
- symbol: Nb # 34
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 92.906380
- symbol: Nb # 35
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.5000000000000000 ]
mass: 92.906380
- symbol: Nb # 36
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 92.906380
- symbol: Nb # 37
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.5000000000000000 ]
mass: 92.906380
- symbol: Nb # 38
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 92.906380
- symbol: Nb # 39
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.5000000000000000 ]
mass: 92.906380
- symbol: Nb # 40
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.0000000000000000 ]
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
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.