mp-14873-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.6860939899999998, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 10.6860939899999998, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 6.4678314600000002 ] # c
points:
- symbol: O # 1
coordinates: [ 0.1976438400000000, 0.1593262900000000, 0.3129980000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.8023561600000000, 0.8406737100000000, 0.3129980000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.1593262900000000, 0.8023561600000000, 0.6870020000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.8406737100000000, 0.1976438400000000, 0.6870020000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.1976438400000000, 0.8406737100000000, 0.3129980000000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.8406737100000000, 0.8023561600000000, 0.6870020000000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.1593262900000000, 0.1976438400000000, 0.6870020000000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8023561600000000, 0.1593262900000000, 0.3129980000000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.0000000000000000, 0.8259901200000000, 0.0406242300000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.8259901200000000, 0.0000000000000000, 0.9593757700000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.1740098800000000, 0.0000000000000000, 0.9593757700000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.0000000000000000, 0.1740098800000000, 0.0406242300000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.3738428300000000, 0.5000000000000000, 0.1482617000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.5000000000000000, 0.6261571700000000, 0.8517382999999999 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.5000000000000000, 0.3738428300000000, 0.8517382999999999 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.6261571700000000, 0.5000000000000000, 0.1482617000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.2145660600000000, 0.3785048100000000, 0.4563015300000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2529962800000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7470037200000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.8283220700000000, 0.3629847100000000, 0.0178496200000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3629847100000000, 0.1716779300000000, 0.9821503800000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.6370152900000000, 0.8283220700000000, 0.9821503800000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.1716779300000000, 0.6370152900000000, 0.0178496200000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6370152900000000, 0.1716779300000000, 0.9821503800000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.3629847100000000, 0.8283220700000000, 0.9821503800000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.8283220700000000, 0.6370152900000000, 0.0178496200000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1716779300000000, 0.3629847100000000, 0.0178496200000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.7854339400000000, 0.3785048100000000, 0.4563015300000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.3785048100000000, 0.2145660600000000, 0.5436984700000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.6214951900000000, 0.7854339400000000, 0.5436984700000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.2145660600000000, 0.6214951900000000, 0.4563015300000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.6214951900000000, 0.2145660600000000, 0.5436984700000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.3785048100000000, 0.7854339400000000, 0.5436984700000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.7854339400000000, 0.6214951900000000, 0.4563015300000000 ]
mass: 15.999400
- symbol: Si # 35
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: P # 36
coordinates: [ 0.2399991600000000, 0.2399991600000000, 0.5000000000000000 ]
mass: 30.973762
- symbol: P # 37
coordinates: [ 0.7600008400000000, 0.2399991600000000, 0.5000000000000000 ]
mass: 30.973762
- symbol: P # 38
coordinates: [ 0.7600008400000000, 0.7600008400000000, 0.5000000000000000 ]
mass: 30.973762
- symbol: P # 39
coordinates: [ 0.2399991600000000, 0.7600008400000000, 0.5000000000000000 ]
mass: 30.973762
- symbol: K # 40
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: K # 41
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2983982600000000 ]
mass: 39.098300
- symbol: K # 42
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7016017400000000 ]
mass: 39.098300
- symbol: K # 43
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: Nb # 44
coordinates: [ 0.1776360800000000, 0.1776360800000000, 0.0000000000000000 ]
mass: 92.906380
- symbol: Nb # 45
coordinates: [ 0.8223639200000000, 0.8223639200000000, 0.0000000000000000 ]
mass: 92.906380
- symbol: Nb # 46
coordinates: [ 0.1776360800000000, 0.8223639200000000, 0.0000000000000000 ]
mass: 92.906380
- symbol: Nb # 47
coordinates: [ 0.8223639200000000, 0.1776360800000000, 0.0000000000000000 ]
mass: 92.906380
- symbol: Nb # 48
coordinates: [ 0.1861866700000000, 0.5000000000000000, 0.2007848200000000 ]
mass: 92.906380
- symbol: Nb # 49
coordinates: [ 0.5000000000000000, 0.8138133300000000, 0.7992151800000000 ]
mass: 92.906380
- symbol: Nb # 50
coordinates: [ 0.5000000000000000, 0.1861866700000000, 0.7992151800000000 ]
mass: 92.906380
- symbol: Nb # 51
coordinates: [ 0.8138133300000000, 0.5000000000000000, 0.2007848200000000 ]
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
- 49
- 50
- 51
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.