mp-16804-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.4966018900000000, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -3.7483009500000000, 6.4922476700000002, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 9.9689877599999992 ] # c
points:
- symbol: Li # 1
coordinates: [ 0.0446622500000000, 0.2377366200000000, 0.2573462000000000 ]
mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.7622633800000000, 0.8069256400000000, 0.2573462000000000 ]
mass: 6.941000
- symbol: Li # 3
coordinates: [ 0.1930743600000000, 0.9553377500000000, 0.2573462000000000 ]
mass: 6.941000
- symbol: Li # 4
coordinates: [ 0.2377366200000000, 0.0446622500000000, 0.7573462000000000 ]
mass: 6.941000
- symbol: Li # 5
coordinates: [ 0.8069256400000000, 0.7622633800000000, 0.7573462000000000 ]
mass: 6.941000
- symbol: Li # 6
coordinates: [ 0.9553377500000000, 0.1930743600000000, 0.7573462000000000 ]
mass: 6.941000
- symbol: O # 7
coordinates: [ 0.7717944400000000, 0.5545516500000000, 0.6264485500000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.5306138300000000, 0.6751725900000000, 0.8072746200000001 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.3248274100000000, 0.8554412400000000, 0.8072746200000001 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1445587600000000, 0.4693861700000000, 0.8072746200000001 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.6751725900000000, 0.5306138300000000, 0.3072746200000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.8554412400000000, 0.3248274100000000, 0.3072746200000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.4693861700000000, 0.1445587600000000, 0.3072746200000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.7827572100000000, 0.2282055600000000, 0.6264485500000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8398298800000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.4454483500000000, 0.2172427900000000, 0.6264485500000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.2282055600000000, 0.7827572100000000, 0.1264485500000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.5545516500000000, 0.7717944400000000, 0.1264485500000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1574584600000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6574584600000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.3398298800000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.2258060600000000, 0.1250909300000000, 0.9477387600000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0996862800000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5996862800000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.7741939400000000, 0.8992848800000000, 0.4477387600000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.8749090700000000, 0.1007151200000000, 0.9477387600000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.8992848800000000, 0.7741939400000000, 0.9477387600000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.1250909300000000, 0.2258060600000000, 0.4477387600000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.1007151200000000, 0.8749090700000000, 0.4477387600000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.2172427900000000, 0.4454483500000000, 0.1264485500000000 ]
mass: 15.999400
- symbol: P # 31
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0017330300000000 ]
mass: 30.973762
- symbol: P # 32
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.7560510700000000 ]
mass: 30.973762
- symbol: P # 33
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.2560510700000000 ]
mass: 30.973762
- symbol: P # 34
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.6847815900000001 ]
mass: 30.973762
- symbol: P # 35
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1847815900000000 ]
mass: 30.973762
- symbol: P # 36
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5017330300000000 ]
mass: 30.973762
- symbol: Ca # 37
coordinates: [ 0.0195647200000000, 0.5336496700000000, 0.4840784000000000 ]
mass: 40.078000
- symbol: Ca # 38
coordinates: [ 0.9804352800000000, 0.5140849600000000, 0.9840784000000000 ]
mass: 40.078000
- symbol: Ca # 39
coordinates: [ 0.4859150400000000, 0.4663503300000000, 0.9840784000000000 ]
mass: 40.078000
- symbol: Ca # 40
coordinates: [ 0.5336496700000000, 0.0195647200000000, 0.9840784000000000 ]
mass: 40.078000
- symbol: Ca # 41
coordinates: [ 0.5140849600000000, 0.9804352800000000, 0.4840784000000000 ]
mass: 40.078000
- symbol: Ca # 42
coordinates: [ 0.4663503300000000, 0.4859150400000000, 0.4840784000000000 ]
mass: 40.078000
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
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.