mp-21964-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.9873054299999993, -0.0000000200000000, 0.0000000000000000 ] # a
- [ 0.0000000200000000, 9.9873054299999993, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 7.4016425500000000 ] # c
points:
- symbol: S # 1
coordinates: [ 0.7442705400000000, 0.4440172300000000, 0.1305747200000000 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.0559827700000000, 0.2442705400000000, 0.1305747200000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.9440172300000000, 0.7557294600000000, 0.1305747200000000 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.2557294600000000, 0.5559827700000000, 0.1305747200000000 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.7557294600000000, 0.0559827700000000, 0.8694252800000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.4440172300000000, 0.2557294600000000, 0.8694252800000000 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.5559827700000000, 0.7442705400000000, 0.8694252800000000 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.2442705400000000, 0.9440172300000000, 0.8694252800000000 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.7567197600000000, 0.0611646600000000, 0.3703141700000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.4388353400000000, 0.2567197600000000, 0.3703141700000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.5611646600000000, 0.7432802400000000, 0.3703141700000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.2432802400000000, 0.9388353400000000, 0.3703141700000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.7432802400000000, 0.4388353400000000, 0.6296858300000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.0611646600000000, 0.2432802400000000, 0.6296858300000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.9388353400000000, 0.7567197600000000, 0.6296858300000000 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.2567197600000000, 0.5611646600000000, 0.6296858300000000 ]
mass: 32.065000
- symbol: Cu # 17
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 63.546000
- symbol: Cu # 18
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 63.546000
- symbol: Cu # 19
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 63.546000
- symbol: Cu # 20
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 63.546000
- symbol: Cu # 21
coordinates: [ 0.2233579300000000, 0.1976136400000000, 0.3470406900000000 ]
mass: 63.546000
- symbol: Cu # 22
coordinates: [ 0.3023863600000000, 0.7233579300000000, 0.3470406900000000 ]
mass: 63.546000
- symbol: Cu # 23
coordinates: [ 0.6976136400000000, 0.2766420700000000, 0.3470406900000000 ]
mass: 63.546000
- symbol: Cu # 24
coordinates: [ 0.7766420700000000, 0.8023863600000000, 0.3470406900000000 ]
mass: 63.546000
- symbol: Cu # 25
coordinates: [ 0.2766420700000000, 0.3023863600000000, 0.6529593100000000 ]
mass: 63.546000
- symbol: Cu # 26
coordinates: [ 0.1976136400000000, 0.7766420700000000, 0.6529593100000000 ]
mass: 63.546000
- symbol: Cu # 27
coordinates: [ 0.8023863600000000, 0.2233579300000000, 0.6529593100000000 ]
mass: 63.546000
- symbol: Cu # 28
coordinates: [ 0.7233579300000000, 0.6976136400000000, 0.6529593100000000 ]
mass: 63.546000
- symbol: Cu # 29
coordinates: [ 0.4761224100000000, 0.6310960500000000, 0.1210876500000000 ]
mass: 63.546000
- symbol: Cu # 30
coordinates: [ 0.8689039500000000, 0.9761224100000000, 0.1210876500000000 ]
mass: 63.546000
- symbol: Cu # 31
coordinates: [ 0.1310960500000000, 0.0238775900000000, 0.1210876500000000 ]
mass: 63.546000
- symbol: Cu # 32
coordinates: [ 0.5238775900000000, 0.3689039500000000, 0.1210876500000000 ]
mass: 63.546000
- symbol: Cu # 33
coordinates: [ 0.0238775900000000, 0.8689039500000000, 0.8789123500000000 ]
mass: 63.546000
- symbol: Cu # 34
coordinates: [ 0.6310960500000000, 0.5238775900000000, 0.8789123500000000 ]
mass: 63.546000
- symbol: Cu # 35
coordinates: [ 0.3689039500000000, 0.4761224100000000, 0.8789123500000000 ]
mass: 63.546000
- symbol: Cu # 36
coordinates: [ 0.9761224100000000, 0.1310960500000000, 0.8789123500000000 ]
mass: 63.546000
- symbol: Cu # 37
coordinates: [ 0.0316756100000000, 0.8628530800000001, 0.3833547300000000 ]
mass: 63.546000
- symbol: Cu # 38
coordinates: [ 0.6371469199999999, 0.5316756100000000, 0.3833547300000000 ]
mass: 63.546000
- symbol: Cu # 39
coordinates: [ 0.3628530800000000, 0.4683243900000000, 0.3833547300000000 ]
mass: 63.546000
- symbol: Cu # 40
coordinates: [ 0.9683243900000000, 0.1371469200000000, 0.3833547300000000 ]
mass: 63.546000
- symbol: Cu # 41
coordinates: [ 0.4683243900000000, 0.6371469199999999, 0.6166452700000000 ]
mass: 63.546000
- symbol: Cu # 42
coordinates: [ 0.8628530800000001, 0.9683243900000000, 0.6166452700000000 ]
mass: 63.546000
- symbol: Cu # 43
coordinates: [ 0.1371469200000000, 0.0316756100000000, 0.6166452700000000 ]
mass: 63.546000
- symbol: Cu # 44
coordinates: [ 0.5316756100000000, 0.3628530800000000, 0.6166452700000000 ]
mass: 63.546000
- symbol: Tl # 45
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.3791800800000000 ]
mass: 204.383300
- symbol: Tl # 46
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.6208199200000000 ]
mass: 204.383300
- symbol: Tl # 47
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.8797529500000000 ]
mass: 204.383300
- symbol: Tl # 48
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.1202470500000000 ]
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
- 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.