mp-5478-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.5747737300000004, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 9.5747737300000004, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 9.5747737300000004 ] # c
points:
- symbol: O # 1
coordinates: [ 0.8578984900000000, 0.6421015100000000, 0.6421015100000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.1421015100000000, 0.1421015100000000, 0.1421015100000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.3578984900000000, 0.1421015100000000, 0.3578984900000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.3578984900000000, 0.3578984900000000, 0.1421015100000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.6421015100000000, 0.8578984900000000, 0.6421015100000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.6421015100000000, 0.6421015100000000, 0.8578984900000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.1421015100000000, 0.3578984900000000, 0.3578984900000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8578984900000000, 0.8578984900000000, 0.8578984900000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.8578984900000000, 0.1421015100000000, 0.1421015100000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1421015100000000, 0.6421015100000000, 0.6421015100000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.3578984900000000, 0.6421015100000000, 0.8578984900000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.3578984900000000, 0.8578984900000000, 0.6421015100000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.6421015100000000, 0.3578984900000000, 0.1421015100000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.6421015100000000, 0.1421015100000000, 0.3578984900000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1421015100000000, 0.8578984900000000, 0.8578984900000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8578984900000000, 0.3578984900000000, 0.3578984900000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3578984900000000, 0.6421015100000000, 0.1421015100000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6421015100000000, 0.1421015100000000, 0.6421015100000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.8578984900000000, 0.1421015100000000, 0.8578984900000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.8578984900000000, 0.3578984900000000, 0.6421015100000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1421015100000000, 0.8578984900000000, 0.1421015100000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.1421015100000000, 0.6421015100000000, 0.3578984900000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.6421015100000000, 0.3578984900000000, 0.8578984900000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3578984900000000, 0.8578984900000000, 0.3578984900000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.3578984900000000, 0.1421015100000000, 0.6421015100000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.6421015100000000, 0.6421015100000000, 0.1421015100000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.8578984900000000, 0.6421015100000000, 0.3578984900000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.8578984900000000, 0.8578984900000000, 0.1421015100000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.1421015100000000, 0.3578984900000000, 0.6421015100000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.1421015100000000, 0.1421015100000000, 0.8578984900000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.6421015100000000, 0.8578984900000000, 0.3578984900000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.3578984900000000, 0.3578984900000000, 0.8578984900000000 ]
mass: 15.999400
- symbol: Pd # 33
coordinates: [ 0.0000000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 106.420000
- symbol: Pd # 34
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 106.420000
- symbol: Pd # 35
coordinates: [ 0.2500000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 106.420000
- symbol: Pd # 36
coordinates: [ 0.5000000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 106.420000
- symbol: Pd # 37
coordinates: [ 0.2500000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 106.420000
- symbol: Pd # 38
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 106.420000
- symbol: Pd # 39
coordinates: [ 0.0000000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 106.420000
- symbol: Pd # 40
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.5000000000000000 ]
mass: 106.420000
- symbol: Pd # 41
coordinates: [ 0.2500000000000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 106.420000
- symbol: Pd # 42
coordinates: [ 0.5000000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 106.420000
- symbol: Pd # 43
coordinates: [ 0.2500000000000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 106.420000
- symbol: Pd # 44
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.5000000000000000 ]
mass: 106.420000
- symbol: Pd # 45
coordinates: [ 0.5000000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 106.420000
- symbol: Pd # 46
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.5000000000000000 ]
mass: 106.420000
- symbol: Pd # 47
coordinates: [ 0.7500000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 106.420000
- symbol: Pd # 48
coordinates: [ 0.0000000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 106.420000
- symbol: Pd # 49
coordinates: [ 0.7500000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 106.420000
- symbol: Pd # 50
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.5000000000000000 ]
mass: 106.420000
- symbol: Pd # 51
coordinates: [ 0.5000000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 106.420000
- symbol: Pd # 52
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 106.420000
- symbol: Pd # 53
coordinates: [ 0.7500000000000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 106.420000
- symbol: Pd # 54
coordinates: [ 0.0000000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 106.420000
- symbol: Pd # 55
coordinates: [ 0.7500000000000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 106.420000
- symbol: Pd # 56
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 106.420000
- symbol: Tl # 57
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 204.383300
- symbol: Tl # 58
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 204.383300
- symbol: Tl # 59
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 204.383300
- symbol: Tl # 60
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 204.383300
- symbol: Tl # 61
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 204.383300
- symbol: Tl # 62
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 204.383300
- symbol: Tl # 63
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 204.383300
- symbol: Tl # 64
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
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
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
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.