mp-5537-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.5492575300000002, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 5.6344965100000000, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 15.5912014200000009 ] # c
points:
- symbol: O # 1
coordinates: [ 0.3164422400000000, 0.2209688400000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.3164422400000000, 0.2790311600000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.6835577600000000, 0.7209688400000001, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.6835577600000000, 0.7790311599999999, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.0481071900000000, 0.9573998500000001, 0.8571744600000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.0481071900000000, 0.5426001499999999, 0.1428255400000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.9518928100000000, 0.4573998500000000, 0.6428255400000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.9518928100000000, 0.0426001500000000, 0.3571744600000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.9518928100000000, 0.0426001500000000, 0.1428255400000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.9518928100000000, 0.4573998500000000, 0.8571744600000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.0481071900000000, 0.5426001499999999, 0.3571744600000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.0481071900000000, 0.9573998500000001, 0.6428255400000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.4522905100000000, 0.5467593100000000, 0.8928515200000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.4522905100000000, 0.9532406900000000, 0.1071484800000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.5477094900000000, 0.0467593100000000, 0.6071484800000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.5477094900000000, 0.4532406900000000, 0.3928515200000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.8212355700000000, 0.7500000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.1787644300000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1787644300000000, 0.2500000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.8212355700000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.4522905100000000, 0.5467593100000000, 0.6071484800000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.4522905100000000, 0.9532406900000000, 0.3928515200000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.5477094900000000, 0.0467593100000000, 0.8928515200000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.5477094900000000, 0.4532406900000000, 0.1071484800000000 ]
mass: 15.999400
- symbol: Nb # 25
coordinates: [ 0.7431471800000000, 0.7200443399999999, 0.6250187100000000 ]
mass: 92.906380
- symbol: Nb # 26
coordinates: [ 0.7431471800000000, 0.7799556600000001, 0.3749812900000000 ]
mass: 92.906380
- symbol: Nb # 27
coordinates: [ 0.2568528200000000, 0.2200443400000000, 0.8749812900000000 ]
mass: 92.906380
- symbol: Nb # 28
coordinates: [ 0.2568528200000000, 0.2799556600000000, 0.1250187100000000 ]
mass: 92.906380
- symbol: Nb # 29
coordinates: [ 0.2568528200000000, 0.2799556600000000, 0.3749812900000000 ]
mass: 92.906380
- symbol: Nb # 30
coordinates: [ 0.2568528200000000, 0.2200443400000000, 0.6250187100000000 ]
mass: 92.906380
- symbol: Nb # 31
coordinates: [ 0.7431471800000000, 0.7799556600000001, 0.1250187100000000 ]
mass: 92.906380
- symbol: Nb # 32
coordinates: [ 0.7431471800000000, 0.7200443399999999, 0.8749812900000000 ]
mass: 92.906380
- symbol: Ag # 33
coordinates: [ 0.2420830200000000, 0.7500000000000000, 0.5000000000000000 ]
mass: 107.868200
- symbol: Ag # 34
coordinates: [ 0.7579169800000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 107.868200
- symbol: Ag # 35
coordinates: [ 0.7579169800000000, 0.2500000000000000, 0.5000000000000000 ]
mass: 107.868200
- symbol: Ag # 36
coordinates: [ 0.2420830200000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 107.868200
- symbol: Ag # 37
coordinates: [ 0.2358675700000000, 0.7176264600000000, 0.7500000000000000 ]
mass: 107.868200
- symbol: Ag # 38
coordinates: [ 0.2358675700000000, 0.7823735400000000, 0.2500000000000000 ]
mass: 107.868200
- symbol: Ag # 39
coordinates: [ 0.7641324300000000, 0.2176264600000000, 0.7500000000000000 ]
mass: 107.868200
- symbol: Ag # 40
coordinates: [ 0.7641324300000000, 0.2823735400000000, 0.2500000000000000 ]
mass: 107.868200
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.