mp-7251-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.4531717600000000, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 8.4531717600000000, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.4531717600000000 ] # c
points:
- symbol: O # 1
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7624283100000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.7375716900000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.2624283100000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.5000000000000000, 0.7624283100000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2375716900000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.5000000000000000, 0.2375716900000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.2624283100000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.7375716900000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.2624283100000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.5000000000000000, 0.2624283100000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.7375716900000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.5000000000000000, 0.7375716900000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2624283100000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.2375716900000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.7624283100000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.0000000000000000, 0.7624283100000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7375716900000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.0000000000000000, 0.2375716900000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7624283100000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.2375716900000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.7624283100000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.0000000000000000, 0.2624283100000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2375716900000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.0000000000000000, 0.7375716900000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: Y # 25
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 88.905850
- symbol: Y # 26
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 88.905850
- symbol: Y # 27
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 88.905850
- symbol: Y # 28
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 88.905850
- symbol: Nb # 29
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 92.906380
- symbol: Nb # 30
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 92.906380
- symbol: Nb # 31
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 92.906380
- symbol: Nb # 32
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 92.906380
- symbol: Ba # 33
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 137.327000
- symbol: Ba # 34
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 137.327000
- symbol: Ba # 35
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 137.327000
- symbol: Ba # 36
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 137.327000
- symbol: Ba # 37
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 137.327000
- symbol: Ba # 38
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 137.327000
- symbol: Ba # 39
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 137.327000
- symbol: Ba # 40
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.2500000000000000 ]
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.