mp-6240-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.8032877400000000, 0.0000000000000000, 0.0156311200000000 ] # a
- [ 0.0000000000000000, 9.1135511000000005, 0.0000000000000000 ] # b
- [ -1.9001352400000000, 0.0000000000000000, 5.0606343499999999 ] # c
points:
- symbol: Li # 1
coordinates: [ 0.5000000000000000, 0.7416420300000000, 0.7500000000000000 ]
mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.5000000000000000, 0.2583579700000000, 0.2500000000000000 ]
mass: 6.941000
- symbol: Li # 3
coordinates: [ 0.0000000000000000, 0.2416420300000000, 0.7500000000000000 ]
mass: 6.941000
- symbol: Li # 4
coordinates: [ 0.0000000000000000, 0.7583579700000000, 0.2500000000000000 ]
mass: 6.941000
- symbol: O # 5
coordinates: [ 0.3548677600000000, 0.0213566800000000, 0.5425964300000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.3548677600000000, 0.9786433200000000, 0.0425964300000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.6451322400000000, 0.9786433200000000, 0.4574035700000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.6451322400000000, 0.0213566800000000, 0.9574035700000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.8776427000000000, 0.9171983700000000, 0.3360071000000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3734933500000000, 0.7560566399999999, 0.3722312400000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.1223573000000000, 0.0828016300000000, 0.6639929000000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.8776427000000000, 0.0828016300000000, 0.8360071000000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1223573000000000, 0.9171983700000000, 0.1639929000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.6265066500000001, 0.2439433600000000, 0.6277687600000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.3734933500000000, 0.2439433600000000, 0.8722312400000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.6265066500000001, 0.7560566399999999, 0.1277687600000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.8548677600000000, 0.5213566800000000, 0.5425964300000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8548677600000000, 0.4786433200000000, 0.0425964300000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1451322400000000, 0.4786433200000000, 0.4574035700000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1451322400000000, 0.5213566800000000, 0.9574035700000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3776427000000000, 0.4171983700000000, 0.3360071000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.8734933499999999, 0.2560566400000000, 0.3722312400000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.6223573000000000, 0.5828016300000000, 0.6639929000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3776427000000000, 0.5828016300000000, 0.8360071000000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.6223573000000000, 0.4171983700000000, 0.1639929000000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.1265066500000000, 0.7439433600000001, 0.6277687600000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.8734933499999999, 0.7439433600000001, 0.8722312400000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.1265066500000000, 0.2560566400000000, 0.1277687600000000 ]
mass: 15.999400
- symbol: Si # 29
coordinates: [ 0.6972775400000000, 0.0849463500000000, 0.7198542200000000 ]
mass: 28.085500
- symbol: Si # 30
coordinates: [ 0.3027224600000000, 0.9150536500000001, 0.2801457800000000 ]
mass: 28.085500
- symbol: Si # 31
coordinates: [ 0.6972775400000000, 0.9150536500000001, 0.2198542200000000 ]
mass: 28.085500
- symbol: Si # 32
coordinates: [ 0.3027224600000000, 0.0849463500000000, 0.7801457800000000 ]
mass: 28.085500
- symbol: Si # 33
coordinates: [ 0.1972775400000000, 0.5849463499999999, 0.7198542200000000 ]
mass: 28.085500
- symbol: Si # 34
coordinates: [ 0.8027224600000000, 0.4150536500000000, 0.2801457800000000 ]
mass: 28.085500
- symbol: Si # 35
coordinates: [ 0.1972775400000000, 0.4150536500000000, 0.2198542200000000 ]
mass: 28.085500
- symbol: Si # 36
coordinates: [ 0.8027224600000000, 0.5849463499999999, 0.7801457800000000 ]
mass: 28.085500
- symbol: In # 37
coordinates: [ 0.5000000000000000, 0.3919446600000000, 0.7500000000000000 ]
mass: 114.818000
- symbol: In # 38
coordinates: [ 0.5000000000000000, 0.6080553400000001, 0.2500000000000000 ]
mass: 114.818000
- symbol: In # 39
coordinates: [ 0.0000000000000000, 0.8919446599999999, 0.7500000000000000 ]
mass: 114.818000
- symbol: In # 40
coordinates: [ 0.0000000000000000, 0.1080553400000000, 0.2500000000000000 ]
mass: 114.818000
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
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.