mp-9719-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 11.5022406700000008, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 13.5483571099999995, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 5.7501149800000002 ] # c
points:
- symbol: Li # 1
coordinates: [ 0.8812163800000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.1187836200000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 6.941000
- symbol: Li # 3
coordinates: [ 0.6187836200000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 6.941000
- symbol: Li # 4
coordinates: [ 0.3812163800000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 6.941000
- symbol: Li # 5
coordinates: [ 0.3812163800000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 6.941000
- symbol: Li # 6
coordinates: [ 0.6187836200000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 6.941000
- symbol: Li # 7
coordinates: [ 0.1187836200000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 6.941000
- symbol: Li # 8
coordinates: [ 0.8812163800000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 6.941000
- symbol: Na # 9
coordinates: [ 0.7500000000000000, 0.1813623600000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 10
coordinates: [ 0.5000000000000000, 0.8217972300000000, 0.2142122100000000 ]
mass: 22.989769
- symbol: Na # 11
coordinates: [ 0.5000000000000000, 0.1782027700000000, 0.7857877900000000 ]
mass: 22.989769
- symbol: Na # 12
coordinates: [ 0.2500000000000000, 0.1813623600000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 13
coordinates: [ 0.7500000000000000, 0.8186376400000001, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 14
coordinates: [ 0.2500000000000000, 0.8186376400000001, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 15
coordinates: [ 0.5000000000000000, 0.6782027700000000, 0.7142122100000000 ]
mass: 22.989769
- symbol: Na # 16
coordinates: [ 0.5000000000000000, 0.3217972300000000, 0.2857877900000000 ]
mass: 22.989769
- symbol: Na # 17
coordinates: [ 0.2500000000000000, 0.6813623599999999, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 18
coordinates: [ 0.0000000000000000, 0.3217972300000000, 0.2142122100000000 ]
mass: 22.989769
- symbol: Na # 19
coordinates: [ 0.0000000000000000, 0.6782027700000000, 0.7857877900000000 ]
mass: 22.989769
- symbol: Na # 20
coordinates: [ 0.7500000000000000, 0.6813623599999999, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 21
coordinates: [ 0.2500000000000000, 0.3186376400000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 22
coordinates: [ 0.7500000000000000, 0.3186376400000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 23
coordinates: [ 0.0000000000000000, 0.1782027700000000, 0.7142122100000000 ]
mass: 22.989769
- symbol: Na # 24
coordinates: [ 0.0000000000000000, 0.8217972300000000, 0.2857877900000000 ]
mass: 22.989769
- symbol: Al # 25
coordinates: [ 0.8703748700000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 26
coordinates: [ 0.1296251300000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 27
coordinates: [ 0.3703748700000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: Al # 28
coordinates: [ 0.6296251300000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: Al # 29
coordinates: [ 0.3703748700000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 30
coordinates: [ 0.6296251300000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 31
coordinates: [ 0.8703748700000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: Al # 32
coordinates: [ 0.1296251300000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: P # 33
coordinates: [ 0.5000000000000000, 0.3954324600000000, 0.7848715400000000 ]
mass: 30.973762
- symbol: P # 34
coordinates: [ 0.5000000000000000, 0.8954324600000000, 0.7151284600000000 ]
mass: 30.973762
- symbol: P # 35
coordinates: [ 0.5000000000000000, 0.6045675400000000, 0.2151284600000000 ]
mass: 30.973762
- symbol: P # 36
coordinates: [ 0.5000000000000000, 0.1045675400000000, 0.2848715400000000 ]
mass: 30.973762
- symbol: P # 37
coordinates: [ 0.2500000000000000, 0.8981685400000000, 0.2500000000000000 ]
mass: 30.973762
- symbol: P # 38
coordinates: [ 0.2500000000000000, 0.1018314600000000, 0.7500000000000000 ]
mass: 30.973762
- symbol: P # 39
coordinates: [ 0.7500000000000000, 0.1018314600000000, 0.7500000000000000 ]
mass: 30.973762
- symbol: P # 40
coordinates: [ 0.7500000000000000, 0.8981685400000000, 0.2500000000000000 ]
mass: 30.973762
- symbol: P # 41
coordinates: [ 0.0000000000000000, 0.8954324600000000, 0.7848715400000000 ]
mass: 30.973762
- symbol: P # 42
coordinates: [ 0.0000000000000000, 0.3954324600000000, 0.7151284600000000 ]
mass: 30.973762
- symbol: P # 43
coordinates: [ 0.0000000000000000, 0.1045675400000000, 0.2151284600000000 ]
mass: 30.973762
- symbol: P # 44
coordinates: [ 0.0000000000000000, 0.6045675400000000, 0.2848715400000000 ]
mass: 30.973762
- symbol: P # 45
coordinates: [ 0.7500000000000000, 0.3981685400000000, 0.2500000000000000 ]
mass: 30.973762
- symbol: P # 46
coordinates: [ 0.7500000000000000, 0.6018314600000000, 0.7500000000000000 ]
mass: 30.973762
- symbol: P # 47
coordinates: [ 0.2500000000000000, 0.6018314600000000, 0.7500000000000000 ]
mass: 30.973762
- symbol: P # 48
coordinates: [ 0.2500000000000000, 0.3981685400000000, 0.2500000000000000 ]
mass: 30.973762
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
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.