mp-3297-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.6666401499999992, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 9.6666401499999992, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 4.6361188599999998 ] # c
points:
- symbol: Li # 1
coordinates: [ 0.1878980600000000, 0.6435395699999999, 0.2902939900000000 ]
mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.8121019400000000, 0.3564604300000000, 0.2902939900000000 ]
mass: 6.941000
- symbol: Li # 3
coordinates: [ 0.1435395700000000, 0.3121019400000000, 0.7902939900000000 ]
mass: 6.941000
- symbol: Li # 4
coordinates: [ 0.8564604300000001, 0.6878980600000000, 0.7902939900000000 ]
mass: 6.941000
- symbol: Li # 5
coordinates: [ 0.6435395699999999, 0.1878980600000000, 0.7097060100000000 ]
mass: 6.941000
- symbol: Li # 6
coordinates: [ 0.3121019400000000, 0.1435395700000000, 0.2097060100000000 ]
mass: 6.941000
- symbol: Li # 7
coordinates: [ 0.6878980600000000, 0.8564604300000001, 0.2097060100000000 ]
mass: 6.941000
- symbol: Li # 8
coordinates: [ 0.3564604300000000, 0.8121019400000000, 0.7097060100000000 ]
mass: 6.941000
- symbol: Li # 9
coordinates: [ 0.3564604300000000, 0.1878980600000000, 0.7097060100000000 ]
mass: 6.941000
- symbol: Li # 10
coordinates: [ 0.6435395699999999, 0.8121019400000000, 0.7097060100000000 ]
mass: 6.941000
- symbol: Li # 11
coordinates: [ 0.8564604300000001, 0.3121019400000000, 0.7902939900000000 ]
mass: 6.941000
- symbol: Li # 12
coordinates: [ 0.1878980600000000, 0.3564604300000000, 0.2902939900000000 ]
mass: 6.941000
- symbol: Li # 13
coordinates: [ 0.8121019400000000, 0.6435395699999999, 0.2902939900000000 ]
mass: 6.941000
- symbol: Li # 14
coordinates: [ 0.1435395700000000, 0.6878980600000000, 0.7902939900000000 ]
mass: 6.941000
- symbol: Li # 15
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.1681474700000000 ]
mass: 6.941000
- symbol: Li # 16
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.6681474700000000 ]
mass: 6.941000
- symbol: Li # 17
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.3318525300000000 ]
mass: 6.941000
- symbol: Li # 18
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.8318525300000000 ]
mass: 6.941000
- symbol: Li # 19
coordinates: [ 0.6878980600000000, 0.1435395700000000, 0.2097060100000000 ]
mass: 6.941000
- symbol: Li # 20
coordinates: [ 0.3121019400000000, 0.8564604300000001, 0.2097060100000000 ]
mass: 6.941000
- symbol: O # 21
coordinates: [ 0.1736747000000000, 0.1736747000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.6736747000000000, 0.3263253000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.1736747000000000, 0.8263253000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6736747000000000, 0.6736747000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.3263253000000000, 0.3263253000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.8263253000000000, 0.1736747000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.0000000000000000, 0.6572287800000000, 0.0710175100000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.0000000000000000, 0.3427712200000000, 0.0710175100000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.1572287800000000, 0.5000000000000000, 0.5710175100000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.8427712200000000, 0.5000000000000000, 0.5710175100000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.6572287800000000, 0.0000000000000000, 0.9289824900000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.5000000000000000, 0.1572287800000000, 0.4289824900000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.5000000000000000, 0.8427712200000000, 0.4289824900000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.3427712200000000, 0.0000000000000000, 0.9289824900000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.3263253000000000, 0.6736747000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.8263253000000000, 0.8263253000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: Zn # 39
coordinates: [ 0.5000000000000000, 0.6617342899999999, 0.2308419200000000 ]
mass: 65.409000
- symbol: Zn # 40
coordinates: [ 0.5000000000000000, 0.3382657100000000, 0.2308419200000000 ]
mass: 65.409000
- symbol: Zn # 41
coordinates: [ 0.1617342900000000, 0.0000000000000000, 0.7308419200000000 ]
mass: 65.409000
- symbol: Zn # 42
coordinates: [ 0.8382657100000001, 0.0000000000000000, 0.7308419200000000 ]
mass: 65.409000
- symbol: Zn # 43
coordinates: [ 0.6617342899999999, 0.5000000000000000, 0.7691580800000000 ]
mass: 65.409000
- symbol: Zn # 44
coordinates: [ 0.0000000000000000, 0.1617342900000000, 0.2691580800000000 ]
mass: 65.409000
- symbol: Zn # 45
coordinates: [ 0.0000000000000000, 0.8382657100000001, 0.2691580800000000 ]
mass: 65.409000
- symbol: Zn # 46
coordinates: [ 0.3382657100000000, 0.5000000000000000, 0.7691580800000000 ]
mass: 65.409000
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
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.