mp-5338-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.1916831600000002, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 11.9764184100000008, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 7.2531738499999996 ] # c
points:
- symbol: O # 1
coordinates: [ 0.5192280500000001, 0.9083800300000000, 0.6537351700000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.0192280500000000, 0.5916199700000000, 0.3462648300000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.9807719499999999, 0.0916199700000000, 0.1537351700000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.4807719500000000, 0.4083800300000000, 0.8462648300000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.4807719500000000, 0.0916199700000000, 0.3462648300000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.9807719499999999, 0.4083800300000000, 0.6537351700000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.0192280500000000, 0.9083800300000000, 0.8462648300000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.5192280500000001, 0.5916199700000000, 0.1537351700000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.1551720300000000, 0.9332999900000000, 0.4664390200000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.6551720300000000, 0.5667000100000000, 0.5335609800000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.3448279700000000, 0.0667000100000000, 0.9664390200000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.8448279700000000, 0.4332999900000000, 0.0335609800000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8448279700000000, 0.0667000100000000, 0.5335609800000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.3448279700000000, 0.4332999900000000, 0.4664390200000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.6551720300000000, 0.9332999900000000, 0.0335609800000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.1551720300000000, 0.5667000100000000, 0.9664390200000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.2963593200000000, 0.7687792500000000, 0.0378057500000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.7963593200000000, 0.7312207500000000, 0.9621942500000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.2036406800000000, 0.2312207500000000, 0.5378057500000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.7036406800000000, 0.2687792500000000, 0.4621942500000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.7036406800000000, 0.2312207500000000, 0.9621942500000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.2036406800000000, 0.2687792500000000, 0.0378057500000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.7963593200000000, 0.7687792500000000, 0.4621942500000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.2963593200000000, 0.7312207500000000, 0.5378057500000000 ]
mass: 15.999400
- symbol: Zn # 25
coordinates: [ 0.3646273900000000, 0.5948884200000000, 0.3916063100000000 ]
mass: 65.409000
- symbol: Zn # 26
coordinates: [ 0.8646273900000000, 0.9051115800000000, 0.6083936900000000 ]
mass: 65.409000
- symbol: Zn # 27
coordinates: [ 0.1353726100000000, 0.4051115800000000, 0.8916063100000000 ]
mass: 65.409000
- symbol: Zn # 28
coordinates: [ 0.6353726100000000, 0.0948884200000000, 0.1083936900000000 ]
mass: 65.409000
- symbol: Zn # 29
coordinates: [ 0.6353726100000000, 0.4051115800000000, 0.6083936900000000 ]
mass: 65.409000
- symbol: Zn # 30
coordinates: [ 0.1353726100000000, 0.0948884200000000, 0.3916063100000000 ]
mass: 65.409000
- symbol: Zn # 31
coordinates: [ 0.8646273900000000, 0.5948884200000000, 0.1083936900000000 ]
mass: 65.409000
- symbol: Zn # 32
coordinates: [ 0.3646273900000000, 0.9051115800000000, 0.8916063100000000 ]
mass: 65.409000
- symbol: Se # 33
coordinates: [ 0.3912238500000000, 0.6440823700000000, 0.9553767200000000 ]
mass: 78.960000
- symbol: Se # 34
coordinates: [ 0.8912238500000000, 0.8559176300000000, 0.0446232800000000 ]
mass: 78.960000
- symbol: Se # 35
coordinates: [ 0.1087761500000000, 0.3559176300000000, 0.4553767200000000 ]
mass: 78.960000
- symbol: Se # 36
coordinates: [ 0.6087761500000000, 0.1440823700000000, 0.5446232800000000 ]
mass: 78.960000
- symbol: Se # 37
coordinates: [ 0.6087761500000000, 0.3559176300000000, 0.0446232800000000 ]
mass: 78.960000
- symbol: Se # 38
coordinates: [ 0.1087761500000000, 0.1440823700000000, 0.9553767200000000 ]
mass: 78.960000
- symbol: Se # 39
coordinates: [ 0.8912238500000000, 0.6440823700000000, 0.5446232800000000 ]
mass: 78.960000
- symbol: Se # 40
coordinates: [ 0.3912238500000000, 0.8559176300000000, 0.4553767200000000 ]
mass: 78.960000
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.