mp-16695-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.8869178800000004, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 7.8869178800000004, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.3927292700000002 ] # c
points:
- symbol: O # 1
coordinates: [ 0.5788855500000000, 0.8037447100000000, 0.3404006200000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.4211144500000000, 0.1962552900000000, 0.3404006200000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.8037447100000000, 0.5788855500000000, 0.6595993800000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.3037447100000000, 0.9211144500000000, 0.8404006200000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.6962552900000000, 0.0788855500000000, 0.8404006200000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.9211144500000000, 0.3037447100000000, 0.1595993800000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.0788855500000000, 0.6962552900000000, 0.1595993800000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.1962552900000000, 0.4211144500000000, 0.6595993800000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.4211144500000000, 0.1962552900000000, 0.6595993800000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.5788855500000000, 0.8037447100000000, 0.6595993800000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.1962552900000000, 0.4211144500000000, 0.3404006200000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.6962552900000000, 0.0788855500000000, 0.1595993800000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.3037447100000000, 0.9211144500000000, 0.1595993800000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.0788855500000000, 0.6962552900000000, 0.8404006200000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.9211144500000000, 0.3037447100000000, 0.8404006200000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8037447100000000, 0.5788855500000000, 0.3404006200000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3641919500000000, 0.3641919500000000, 0.8503478400000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6358080500000000, 0.6358080500000000, 0.8503478400000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.3641919500000000, 0.3641919500000000, 0.1496521600000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.8641919500000000, 0.1358080500000000, 0.3503478400000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.3326319000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8326319000000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1673681000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.6673681000000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.6358080500000000, 0.6358080500000000, 0.1496521600000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.8641919500000000, 0.1358080500000000, 0.6496521600000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1358080500000000, 0.8641919500000000, 0.6496521600000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.1358080500000000, 0.8641919500000000, 0.3503478400000000 ]
mass: 15.999400
- symbol: P # 29
coordinates: [ 0.3629620000000000, 0.3629620000000000, 0.7185263900000000 ]
mass: 30.973762
- symbol: P # 30
coordinates: [ 0.6370380000000000, 0.6370380000000000, 0.7185263900000000 ]
mass: 30.973762
- symbol: P # 31
coordinates: [ 0.3629620000000000, 0.3629620000000000, 0.2814736100000000 ]
mass: 30.973762
- symbol: P # 32
coordinates: [ 0.8629620000000000, 0.1370380000000000, 0.2185263900000000 ]
mass: 30.973762
- symbol: P # 33
coordinates: [ 0.1370380000000000, 0.8629620000000000, 0.2185263900000000 ]
mass: 30.973762
- symbol: P # 34
coordinates: [ 0.1370380000000000, 0.8629620000000000, 0.7814736100000000 ]
mass: 30.973762
- symbol: P # 35
coordinates: [ 0.8629620000000000, 0.1370380000000000, 0.7814736100000000 ]
mass: 30.973762
- symbol: P # 36
coordinates: [ 0.6370380000000000, 0.6370380000000000, 0.2814736100000000 ]
mass: 30.973762
- symbol: K # 37
coordinates: [ 0.8162980300000000, 0.8162980300000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: K # 38
coordinates: [ 0.1837019700000000, 0.1837019700000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: K # 39
coordinates: [ 0.3162980300000000, 0.6837019700000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: K # 40
coordinates: [ 0.6837019700000000, 0.3162980300000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: K # 41
coordinates: [ 0.6505310399999999, 0.3494689600000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: K # 42
coordinates: [ 0.1505310400000000, 0.1505310400000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: K # 43
coordinates: [ 0.8494689600000001, 0.8494689600000001, 0.5000000000000000 ]
mass: 39.098300
- symbol: K # 44
coordinates: [ 0.3494689600000000, 0.6505310399999999, 0.0000000000000000 ]
mass: 39.098300
- symbol: Zn # 45
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 65.409000
- symbol: Zn # 46
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 65.409000
- symbol: Zn # 47
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 65.409000
- symbol: Zn # 48
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 65.409000
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.