mp-13634-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.9866358599999998, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -3.4933179299999999, 6.0506041399999999, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 17.4309051100000012 ] # c
points:
- symbol: Li # 1
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 6.941000
- symbol: Li # 3
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 6.941000
- symbol: F # 4
coordinates: [ 0.1260747700000000, 0.2521495500000000, 0.1821234500000000 ]
mass: 18.998403
- symbol: F # 5
coordinates: [ 0.3883902100000000, 0.1941951100000000, 0.2659347000000000 ]
mass: 18.998403
- symbol: F # 6
coordinates: [ 0.8058048900000000, 0.1941951100000000, 0.2659347000000000 ]
mass: 18.998403
- symbol: F # 7
coordinates: [ 0.8608617800000000, 0.1391382200000000, 0.0673986300000000 ]
mass: 18.998403
- symbol: F # 8
coordinates: [ 0.2782764500000000, 0.1391382200000000, 0.0673986300000000 ]
mass: 18.998403
- symbol: F # 9
coordinates: [ 0.8058048900000000, 0.6116097900000000, 0.2659347000000000 ]
mass: 18.998403
- symbol: F # 10
coordinates: [ 0.7478504500000001, 0.8739252300000000, 0.1821234500000000 ]
mass: 18.998403
- symbol: F # 11
coordinates: [ 0.1260747700000000, 0.8739252300000000, 0.1821234500000000 ]
mass: 18.998403
- symbol: F # 12
coordinates: [ 0.5405918900000000, 0.4594081100000000, 0.1512098900000000 ]
mass: 18.998403
- symbol: F # 13
coordinates: [ 0.5405918900000000, 0.0811837900000000, 0.1512098900000000 ]
mass: 18.998403
- symbol: F # 14
coordinates: [ 0.9188162100000000, 0.4594081100000000, 0.1512098900000000 ]
mass: 18.998403
- symbol: F # 15
coordinates: [ 0.8608617800000000, 0.7217235500000000, 0.0673986300000000 ]
mass: 18.998403
- symbol: F # 16
coordinates: [ 0.7927414400000000, 0.5854828800000000, 0.5154567799999999 ]
mass: 18.998403
- symbol: F # 17
coordinates: [ 0.0550568800000000, 0.5275284400000000, 0.5992680300000000 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.4724715600000000, 0.5275284400000000, 0.5992680300000000 ]
mass: 18.998403
- symbol: F # 19
coordinates: [ 0.5275284400000000, 0.4724715600000000, 0.4007319700000000 ]
mass: 18.998403
- symbol: F # 20
coordinates: [ 0.9449431200000000, 0.4724715600000000, 0.4007319700000000 ]
mass: 18.998403
- symbol: F # 21
coordinates: [ 0.4724715600000000, 0.9449431200000000, 0.5992680300000000 ]
mass: 18.998403
- symbol: F # 22
coordinates: [ 0.4145171200000000, 0.2072585600000000, 0.5154567799999999 ]
mass: 18.998403
- symbol: F # 23
coordinates: [ 0.7927414400000000, 0.2072585600000000, 0.5154567799999999 ]
mass: 18.998403
- symbol: F # 24
coordinates: [ 0.2072585600000000, 0.7927414400000000, 0.4845432200000000 ]
mass: 18.998403
- symbol: F # 25
coordinates: [ 0.2072585600000000, 0.4145171200000000, 0.4845432200000000 ]
mass: 18.998403
- symbol: F # 26
coordinates: [ 0.5854828800000000, 0.7927414400000000, 0.4845432200000000 ]
mass: 18.998403
- symbol: F # 27
coordinates: [ 0.5275284400000000, 0.0550568800000000, 0.4007319700000000 ]
mass: 18.998403
- symbol: F # 28
coordinates: [ 0.4594081100000000, 0.9188162100000000, 0.8487901100000000 ]
mass: 18.998403
- symbol: F # 29
coordinates: [ 0.7217235500000000, 0.8608617800000000, 0.9326013700000000 ]
mass: 18.998403
- symbol: F # 30
coordinates: [ 0.1391382200000000, 0.8608617800000000, 0.9326013700000000 ]
mass: 18.998403
- symbol: F # 31
coordinates: [ 0.1941951100000000, 0.8058048900000000, 0.7340653000000000 ]
mass: 18.998403
- symbol: F # 32
coordinates: [ 0.6116097900000000, 0.8058048900000000, 0.7340653000000000 ]
mass: 18.998403
- symbol: F # 33
coordinates: [ 0.1391382200000000, 0.2782764500000000, 0.9326013700000000 ]
mass: 18.998403
- symbol: F # 34
coordinates: [ 0.0811837900000000, 0.5405918900000000, 0.8487901100000000 ]
mass: 18.998403
- symbol: F # 35
coordinates: [ 0.4594081100000000, 0.5405918900000000, 0.8487901100000000 ]
mass: 18.998403
- symbol: F # 36
coordinates: [ 0.8739252300000000, 0.1260747700000000, 0.8178765500000000 ]
mass: 18.998403
- symbol: F # 37
coordinates: [ 0.8739252300000000, 0.7478504500000001, 0.8178765500000000 ]
mass: 18.998403
- symbol: F # 38
coordinates: [ 0.2521495500000000, 0.1260747700000000, 0.8178765500000000 ]
mass: 18.998403
- symbol: F # 39
coordinates: [ 0.1941951100000000, 0.3883902100000000, 0.7340653000000000 ]
mass: 18.998403
- symbol: Al # 40
coordinates: [ 0.8333333300000000, 0.6666666700000000, 0.1666666700000000 ]
mass: 26.981539
- symbol: Al # 41
coordinates: [ 0.8333333300000000, 0.1666666700000000, 0.1666666700000000 ]
mass: 26.981539
- symbol: Al # 42
coordinates: [ 0.3333333300000000, 0.1666666700000000, 0.1666666700000000 ]
mass: 26.981539
- symbol: Al # 43
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: Al # 44
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: Al # 45
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: Al # 46
coordinates: [ 0.1666666700000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 26.981539
- symbol: Al # 47
coordinates: [ 0.1666666700000000, 0.8333333300000000, 0.8333333300000000 ]
mass: 26.981539
- symbol: Al # 48
coordinates: [ 0.6666666700000000, 0.8333333300000000, 0.8333333300000000 ]
mass: 26.981539
- symbol: Cs # 49
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2945112900000000 ]
mass: 132.905452
- symbol: Cs # 50
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0388220400000000 ]
mass: 132.905452
- symbol: Cs # 51
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6278446200000000 ]
mass: 132.905452
- symbol: Cs # 52
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3721553800000000 ]
mass: 132.905452
- symbol: Cs # 53
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9611779600000000 ]
mass: 132.905452
- symbol: Cs # 54
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7054887100000000 ]
mass: 132.905452
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
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.