mp-23391-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 12.3352554199999993, -0.0000000000000000, 0.0000000000000000 ] # a
- [ -0.0000000000000000, 12.3355335799999999, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 9.7199577799999997 ] # c
points:
- symbol: Cr # 1
coordinates: [ 0.2500000000000000, 0.2500000000000000, -0.0000000000000000 ]
mass: 51.996100
- symbol: Cr # 2
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.5000000000000000 ]
mass: 51.996100
- symbol: Cr # 3
coordinates: [ 0.7500000000000000, 0.7500000000000000, -0.0000000000000000 ]
mass: 51.996100
- symbol: Cr # 4
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.5000000000000000 ]
mass: 51.996100
- symbol: I # 5
coordinates: [ 0.8196984100000000, 0.9590625400000000, -0.0000000000000000 ]
mass: 126.904470
- symbol: I # 6
coordinates: [ 0.1803015900000000, 0.0409374600000000, -0.0000000000000000 ]
mass: 126.904470
- symbol: I # 7
coordinates: [ 0.4590654100000000, 0.8197026200000000, 0.5000000000000000 ]
mass: 126.904470
- symbol: I # 8
coordinates: [ 0.5409345900000000, 0.1802973800000000, 0.5000000000000000 ]
mass: 126.904470
- symbol: I # 9
coordinates: [ 0.4590654100000000, 0.1802973800000000, -0.0000000000000000 ]
mass: 126.904470
- symbol: I # 10
coordinates: [ 0.5409345900000000, 0.8197026200000000, -0.0000000000000000 ]
mass: 126.904470
- symbol: I # 11
coordinates: [ 0.8196984100000000, 0.0409374600000000, 0.5000000000000000 ]
mass: 126.904470
- symbol: I # 12
coordinates: [ 0.1803015900000000, 0.9590625400000000, 0.5000000000000000 ]
mass: 126.904470
- symbol: I # 13
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7230089000000000 ]
mass: 126.904470
- symbol: I # 14
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.7769911000000000 ]
mass: 126.904470
- symbol: I # 15
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.2769911000000000 ]
mass: 126.904470
- symbol: I # 16
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2230089000000000 ]
mass: 126.904470
- symbol: I # 17
coordinates: [ 0.3196984100000000, 0.4590625400000000, -0.0000000000000000 ]
mass: 126.904470
- symbol: I # 18
coordinates: [ 0.6803015900000000, 0.5409374600000000, -0.0000000000000000 ]
mass: 126.904470
- symbol: I # 19
coordinates: [ 0.9590654100000000, 0.3197026200000000, 0.5000000000000000 ]
mass: 126.904470
- symbol: I # 20
coordinates: [ 0.0409345900000000, 0.6802973800000000, 0.5000000000000000 ]
mass: 126.904470
- symbol: I # 21
coordinates: [ 0.9590654100000000, 0.6802973800000000, -0.0000000000000000 ]
mass: 126.904470
- symbol: I # 22
coordinates: [ 0.0409345900000000, 0.3197026200000000, -0.0000000000000000 ]
mass: 126.904470
- symbol: I # 23
coordinates: [ 0.3196984100000000, 0.5409374600000000, 0.5000000000000000 ]
mass: 126.904470
- symbol: I # 24
coordinates: [ 0.6803015900000000, 0.4590625400000000, 0.5000000000000000 ]
mass: 126.904470
- symbol: I # 25
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7230089000000000 ]
mass: 126.904470
- symbol: I # 26
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.7769911000000000 ]
mass: 126.904470
- symbol: I # 27
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.2769911000000000 ]
mass: 126.904470
- symbol: I # 28
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2230089000000000 ]
mass: 126.904470
- symbol: Tl # 29
coordinates: [ 0.3614904000000000, -0.0000000000000000, 0.2500000000000000 ]
mass: 204.383300
- symbol: Tl # 30
coordinates: [ 0.6385096000000000, -0.0000000000000000, 0.2500000000000000 ]
mass: 204.383300
- symbol: Tl # 31
coordinates: [ 0.6385096000000000, -0.0000000000000000, 0.7500000000000000 ]
mass: 204.383300
- symbol: Tl # 32
coordinates: [ 0.3614904000000000, -0.0000000000000000, 0.7500000000000000 ]
mass: 204.383300
- symbol: Tl # 33
coordinates: [ 0.5000000000000000, 0.6385149000000000, 0.2500000000000000 ]
mass: 204.383300
- symbol: Tl # 34
coordinates: [ 0.5000000000000000, 0.3614851000000000, 0.2500000000000000 ]
mass: 204.383300
- symbol: Tl # 35
coordinates: [ 0.5000000000000000, 0.3614851000000000, 0.7500000000000000 ]
mass: 204.383300
- symbol: Tl # 36
coordinates: [ 0.5000000000000000, 0.6385149000000000, 0.7500000000000000 ]
mass: 204.383300
- symbol: Tl # 37
coordinates: [ 0.8614904000000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 204.383300
- symbol: Tl # 38
coordinates: [ 0.1385096000000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 204.383300
- symbol: Tl # 39
coordinates: [ 0.1385096000000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 204.383300
- symbol: Tl # 40
coordinates: [ 0.8614904000000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 204.383300
- symbol: Tl # 41
coordinates: [ -0.0000000000000000, 0.1385149000000000, 0.2500000000000000 ]
mass: 204.383300
- symbol: Tl # 42
coordinates: [ -0.0000000000000000, 0.8614851000000000, 0.2500000000000000 ]
mass: 204.383300
- symbol: Tl # 43
coordinates: [ 0.0000000000000000, 0.8614851000000000, 0.7500000000000000 ]
mass: 204.383300
- symbol: Tl # 44
coordinates: [ -0.0000000000000000, 0.1385149000000000, 0.7500000000000000 ]
mass: 204.383300
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
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.