mp-4527-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.4493714100000004, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -2.7246857000000002, 4.7192940900000000, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 15.2548451299999996 ] # c
points:
- symbol: Li # 1
coordinates: [ 0.2918405900000000, 0.3134161200000000, 0.2129664600000000 ]
mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.0215755200000000, 0.7081594100000000, 0.2129664600000000 ]
mass: 6.941000
- symbol: Li # 3
coordinates: [ 0.6865838800000000, 0.9784244800000000, 0.2129664600000000 ]
mass: 6.941000
- symbol: Li # 4
coordinates: [ 0.3748260800000000, 0.0199172200000000, 0.1203668800000000 ]
mass: 6.941000
- symbol: Li # 5
coordinates: [ 0.6450911400000000, 0.6251739200000000, 0.1203668800000000 ]
mass: 6.941000
- symbol: Li # 6
coordinates: [ 0.9800827800000000, 0.3549088600000000, 0.1203668800000000 ]
mass: 6.941000
- symbol: Li # 7
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.3218120800000000 ]
mass: 6.941000
- symbol: Li # 8
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0115212500000000 ]
mass: 6.941000
- symbol: Li # 9
coordinates: [ 0.9585072600000000, 0.6467494499999999, 0.5462997900000000 ]
mass: 6.941000
- symbol: Li # 10
coordinates: [ 0.6882421900000000, 0.0414927400000000, 0.5462997900000000 ]
mass: 6.941000
- symbol: Li # 11
coordinates: [ 0.3532505500000000, 0.3117578100000000, 0.5462997900000000 ]
mass: 6.941000
- symbol: Li # 12
coordinates: [ 0.0414927400000000, 0.3532505500000000, 0.4537002100000000 ]
mass: 6.941000
- symbol: Li # 13
coordinates: [ 0.3117578100000000, 0.9585072600000000, 0.4537002100000000 ]
mass: 6.941000
- symbol: Li # 14
coordinates: [ 0.6467494499999999, 0.6882421900000000, 0.4537002100000000 ]
mass: 6.941000
- symbol: Li # 15
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6551454200000000 ]
mass: 6.941000
- symbol: Li # 16
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3448545800000000 ]
mass: 6.941000
- symbol: Li # 17
coordinates: [ 0.6251739200000000, 0.9800827800000000, 0.8796331200000000 ]
mass: 6.941000
- symbol: Li # 18
coordinates: [ 0.3549088600000000, 0.3748260800000000, 0.8796331200000000 ]
mass: 6.941000
- symbol: Li # 19
coordinates: [ 0.0199172200000000, 0.6450911400000000, 0.8796331200000000 ]
mass: 6.941000
- symbol: Li # 20
coordinates: [ 0.7081594100000000, 0.6865838800000000, 0.7870335400000000 ]
mass: 6.941000
- symbol: Li # 21
coordinates: [ 0.9784244800000000, 0.2918405900000000, 0.7870335400000000 ]
mass: 6.941000
- symbol: Li # 22
coordinates: [ 0.3134161200000000, 0.0215755200000000, 0.7870335400000000 ]
mass: 6.941000
- symbol: Li # 23
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9884787500000000 ]
mass: 6.941000
- symbol: Li # 24
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.6781879200000001 ]
mass: 6.941000
- symbol: O # 25
coordinates: [ 0.6827334600000000, 0.9870410700000000, 0.0812464500000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.3623590600000000, 0.0160667900000000, 0.2520868800000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.6537077400000000, 0.6376409400000000, 0.2520868800000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.9839332100000000, 0.3462922600000000, 0.2520868800000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.3043076100000000, 0.3172665400000000, 0.0812464500000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.0129589300000000, 0.6956923900000000, 0.0812464500000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.3494001300000000, 0.3203744000000000, 0.4145797900000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.0290257200000000, 0.3494001300000000, 0.5854202100000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.3203744000000000, 0.9709742800000000, 0.5854202100000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.6505998700000000, 0.6796256000000001, 0.5854202100000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.9709742800000000, 0.6505998700000000, 0.4145797900000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.6796256000000001, 0.0290257200000000, 0.4145797900000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.0160667900000000, 0.6537077400000000, 0.7479131200000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.6956923900000000, 0.6827334600000000, 0.9187535500000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.9870410700000000, 0.3043076100000000, 0.9187535500000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.3172665400000000, 0.0129589300000000, 0.9187535500000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.6376409400000000, 0.9839332100000000, 0.7479131200000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.3462922600000000, 0.3623590600000000, 0.7479131200000000 ]
mass: 15.999400
- symbol: Sn # 43
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 118.710000
- symbol: Sn # 44
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 118.710000
- symbol: Sn # 45
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 118.710000
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
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.