mp-7293-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.4692301700000003, 0.0000000000000000, -0.0118069600000000 ] # a
- [ 0.0000000000000000, 11.3567259899999993, 0.0000000000000000 ] # b
- [ -2.0532344000000000, 0.0000000000000000, 13.5297923800000000 ] # c
points:
- symbol: P # 1
coordinates: [ 0.2970931000000000, 0.2319912600000000, 0.0829906100000000 ]
mass: 30.973762
- symbol: P # 2
coordinates: [ 0.7029069000000000, 0.2319912600000000, 0.4170093900000000 ]
mass: 30.973762
- symbol: P # 3
coordinates: [ 0.2029069000000000, 0.2680087400000000, 0.9170093900000000 ]
mass: 30.973762
- symbol: P # 4
coordinates: [ 0.7970931000000000, 0.2680087400000000, 0.5829906100000000 ]
mass: 30.973762
- symbol: P # 5
coordinates: [ 0.7970931000000000, 0.7319912600000000, 0.0829906100000000 ]
mass: 30.973762
- symbol: P # 6
coordinates: [ 0.2029069000000000, 0.7319912600000000, 0.4170093900000000 ]
mass: 30.973762
- symbol: P # 7
coordinates: [ 0.7029069000000000, 0.7680087400000000, 0.9170093900000000 ]
mass: 30.973762
- symbol: P # 8
coordinates: [ 0.2970931000000000, 0.7680087400000000, 0.5829906100000000 ]
mass: 30.973762
- symbol: Se # 9
coordinates: [ 0.1361259500000000, 0.3093217000000000, 0.6102711400000000 ]
mass: 78.960000
- symbol: Se # 10
coordinates: [ 0.8638740499999999, 0.3093217000000000, 0.8897288600000000 ]
mass: 78.960000
- symbol: Se # 11
coordinates: [ 0.3638740500000000, 0.1906783000000000, 0.3897288600000000 ]
mass: 78.960000
- symbol: Se # 12
coordinates: [ 0.6361259500000001, 0.1906783000000000, 0.1102711400000000 ]
mass: 78.960000
- symbol: Se # 13
coordinates: [ 0.6099939000000000, 0.4198040900000000, 0.6216026600000000 ]
mass: 78.960000
- symbol: Se # 14
coordinates: [ 0.3900061000000000, 0.4198040900000000, 0.8783973400000000 ]
mass: 78.960000
- symbol: Se # 15
coordinates: [ 0.8900061000000000, 0.0801959100000000, 0.3783973400000000 ]
mass: 78.960000
- symbol: Se # 16
coordinates: [ 0.1099939000000000, 0.0801959100000000, 0.1216026600000000 ]
mass: 78.960000
- symbol: Se # 17
coordinates: [ 0.2725219800000000, 0.1073559300000000, 0.8401448800000000 ]
mass: 78.960000
- symbol: Se # 18
coordinates: [ 0.7274780199999999, 0.1073559300000000, 0.6598551200000000 ]
mass: 78.960000
- symbol: Se # 19
coordinates: [ 0.2274780200000000, 0.3926440700000000, 0.1598551200000000 ]
mass: 78.960000
- symbol: Se # 20
coordinates: [ 0.7725219800000001, 0.3926440700000000, 0.3401448800000000 ]
mass: 78.960000
- symbol: Se # 21
coordinates: [ 0.6361259500000001, 0.8093217000000000, 0.6102711400000000 ]
mass: 78.960000
- symbol: Se # 22
coordinates: [ 0.3638740500000000, 0.8093217000000000, 0.8897288600000000 ]
mass: 78.960000
- symbol: Se # 23
coordinates: [ 0.8638740499999999, 0.6906783000000000, 0.3897288600000000 ]
mass: 78.960000
- symbol: Se # 24
coordinates: [ 0.1361259500000000, 0.6906783000000000, 0.1102711400000000 ]
mass: 78.960000
- symbol: Se # 25
coordinates: [ 0.1099939000000000, 0.9198040900000000, 0.6216026600000000 ]
mass: 78.960000
- symbol: Se # 26
coordinates: [ 0.8900061000000000, 0.9198040900000000, 0.8783973400000000 ]
mass: 78.960000
- symbol: Se # 27
coordinates: [ 0.3900061000000000, 0.5801959100000000, 0.3783973400000000 ]
mass: 78.960000
- symbol: Se # 28
coordinates: [ 0.6099939000000000, 0.5801959100000000, 0.1216026600000000 ]
mass: 78.960000
- symbol: Se # 29
coordinates: [ 0.7725219800000001, 0.6073559300000000, 0.8401448800000000 ]
mass: 78.960000
- symbol: Se # 30
coordinates: [ 0.2274780200000000, 0.6073559300000000, 0.6598551200000000 ]
mass: 78.960000
- symbol: Se # 31
coordinates: [ 0.7274780199999999, 0.8926440700000000, 0.1598551200000000 ]
mass: 78.960000
- symbol: Se # 32
coordinates: [ 0.2725219800000000, 0.8926440700000000, 0.3401448800000000 ]
mass: 78.960000
- symbol: Hg # 33
coordinates: [ 0.1733627500000000, 0.4009599700000000, 0.4262665300000000 ]
mass: 200.590000
- symbol: Hg # 34
coordinates: [ 0.8266372500000000, 0.4009599700000000, 0.0737334700000000 ]
mass: 200.590000
- symbol: Hg # 35
coordinates: [ 0.3266372500000000, 0.0990400300000000, 0.5737334700000000 ]
mass: 200.590000
- symbol: Hg # 36
coordinates: [ 0.6733627500000000, 0.0990400300000000, 0.9262665300000000 ]
mass: 200.590000
- symbol: Hg # 37
coordinates: [ 0.6733627500000000, 0.9009599700000001, 0.4262665300000000 ]
mass: 200.590000
- symbol: Hg # 38
coordinates: [ 0.3266372500000000, 0.9009599700000001, 0.0737334700000000 ]
mass: 200.590000
- symbol: Hg # 39
coordinates: [ 0.8266372500000000, 0.5990400299999999, 0.5737334700000000 ]
mass: 200.590000
- symbol: Hg # 40
coordinates: [ 0.1733627500000000, 0.5990400299999999, 0.9262665300000000 ]
mass: 200.590000
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.