mp-17926-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.0124990900000004, 0.0000000000000000, -0.0000000000000000 ] # a
- [ 0.0000000000000000, 9.0124990900000004, -0.0000000000000000 ] # b
- [ -0.0000000000000000, 0.0000000000000000, 9.0124990900000004 ] # c
points:
- symbol: Ni # 1
coordinates: [ 0.1250000000000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 58.693400
- symbol: Ni # 2
coordinates: [ 0.2500000000000000, 0.1250000000000000, 0.5000000000000000 ]
mass: 58.693400
- symbol: Ni # 3
coordinates: [ 0.3750000000000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 58.693400
- symbol: Ni # 4
coordinates: [ 0.5000000000000000, 0.7500000000000000, 0.3750000000000000 ]
mass: 58.693400
- symbol: Ni # 5
coordinates: [ 0.0000000000000000, 0.7500000000000000, 0.6250000000000000 ]
mass: 58.693400
- symbol: Ni # 6
coordinates: [ 0.2500000000000000, 0.8750000000000000, 0.0000000000000000 ]
mass: 58.693400
- symbol: Ni # 7
coordinates: [ 0.6250000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 58.693400
- symbol: Ni # 8
coordinates: [ 0.7500000000000000, 0.6250000000000000, 0.0000000000000000 ]
mass: 58.693400
- symbol: Ni # 9
coordinates: [ 0.8750000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 58.693400
- symbol: Ni # 10
coordinates: [ 0.0000000000000000, 0.2500000000000000, 0.8750000000000000 ]
mass: 58.693400
- symbol: Ni # 11
coordinates: [ 0.5000000000000000, 0.2500000000000000, 0.1250000000000000 ]
mass: 58.693400
- symbol: Ni # 12
coordinates: [ 0.7500000000000000, 0.3750000000000000, 0.5000000000000000 ]
mass: 58.693400
- symbol: Zr # 13
coordinates: [ 0.2500000000000000, 0.3750000000000000, 0.0000000000000000 ]
mass: 91.224000
- symbol: Zr # 14
coordinates: [ 0.1250000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 91.224000
- symbol: Zr # 15
coordinates: [ 0.3750000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 91.224000
- symbol: Zr # 16
coordinates: [ 0.5000000000000000, 0.7500000000000000, 0.8750000000000000 ]
mass: 91.224000
- symbol: Zr # 17
coordinates: [ 0.0000000000000000, 0.7500000000000000, 0.1250000000000000 ]
mass: 91.224000
- symbol: Zr # 18
coordinates: [ 0.2500000000000000, 0.6250000000000000, 0.5000000000000000 ]
mass: 91.224000
- symbol: Zr # 19
coordinates: [ 0.7500000000000000, 0.8750000000000000, 0.5000000000000000 ]
mass: 91.224000
- symbol: Zr # 20
coordinates: [ 0.6250000000000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 91.224000
- symbol: Zr # 21
coordinates: [ 0.8750000000000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 91.224000
- symbol: Zr # 22
coordinates: [ 0.0000000000000000, 0.2500000000000000, 0.3750000000000000 ]
mass: 91.224000
- symbol: Zr # 23
coordinates: [ 0.5000000000000000, 0.2500000000000000, 0.6250000000000000 ]
mass: 91.224000
- symbol: Zr # 24
coordinates: [ 0.7500000000000000, 0.1250000000000000, 0.0000000000000000 ]
mass: 91.224000
- symbol: Sb # 25
coordinates: [ 0.8324680900000000, 0.8324680900000000, 0.8324680900000000 ]
mass: 121.760000
- symbol: Sb # 26
coordinates: [ 0.4175319100000000, 0.0824680900000000, 0.9175319100000000 ]
mass: 121.760000
- symbol: Sb # 27
coordinates: [ 0.8324680900000000, 0.1675319100000000, 0.6675319100000000 ]
mass: 121.760000
- symbol: Sb # 28
coordinates: [ 0.1675319100000000, 0.6675319100000000, 0.8324680900000000 ]
mass: 121.760000
- symbol: Sb # 29
coordinates: [ 0.0824680900000000, 0.9175319100000000, 0.4175319100000000 ]
mass: 121.760000
- symbol: Sb # 30
coordinates: [ 0.4175319100000000, 0.9175319100000000, 0.5824680900000000 ]
mass: 121.760000
- symbol: Sb # 31
coordinates: [ 0.5824680900000000, 0.5824680900000000, 0.5824680900000000 ]
mass: 121.760000
- symbol: Sb # 32
coordinates: [ 0.1675319100000000, 0.3324680900000000, 0.6675319100000000 ]
mass: 121.760000
- symbol: Sb # 33
coordinates: [ 0.3324680900000000, 0.3324680900000000, 0.3324680900000000 ]
mass: 121.760000
- symbol: Sb # 34
coordinates: [ 0.9175319100000000, 0.5824680900000000, 0.4175319100000000 ]
mass: 121.760000
- symbol: Sb # 35
coordinates: [ 0.3324680900000000, 0.6675319100000000, 0.1675319100000000 ]
mass: 121.760000
- symbol: Sb # 36
coordinates: [ 0.6675319100000000, 0.1675319100000000, 0.3324680900000000 ]
mass: 121.760000
- symbol: Sb # 37
coordinates: [ 0.5824680900000000, 0.4175319100000000, 0.9175319100000000 ]
mass: 121.760000
- symbol: Sb # 38
coordinates: [ 0.9175319100000000, 0.4175319100000000, 0.0824680900000000 ]
mass: 121.760000
- symbol: Sb # 39
coordinates: [ 0.0824680900000000, 0.0824680900000000, 0.0824680900000000 ]
mass: 121.760000
- symbol: Sb # 40
coordinates: [ 0.6675319100000000, 0.8324680900000000, 0.1675319100000000 ]
mass: 121.760000
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.