mp-5492-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.9086743100000003, 0.0000000100000000, 0.0000000000000000 ] # a
- [ -4.4543371599999997, 7.7151382699999997, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.3844156999999999 ] # c
points:
- symbol: O # 1
coordinates: [ 0.5523186800000000, 0.0950416100000000, 0.5201628800000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.4572770700000000, 0.5523186800000000, 0.0201628800000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.0950416100000000, 0.5427229300000000, 0.0201628800000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.9049583900000000, 0.4572770700000000, 0.5201628800000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.5427229300000000, 0.4476813200000000, 0.5201628800000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.4476813200000000, 0.9049583900000000, 0.0201628800000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.2103683500000000, 0.4185931600000000, 0.4347495200000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.7917751900000000, 0.2103683500000000, 0.9347495200000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.4185931600000000, 0.2082248100000000, 0.9347495200000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.5814068400000000, 0.7917751900000000, 0.4347495200000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.2082248100000000, 0.7896316500000000, 0.4347495200000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.7896316500000000, 0.5814068400000000, 0.9347495200000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8811125100000000, 0.7710139800000000, 0.5400743800000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1100985300000000, 0.8811125100000000, 0.0400743800000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.7710139800000000, 0.8899014700000000, 0.0400743800000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.2289860200000000, 0.1100985300000000, 0.5400743800000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.8899014700000000, 0.1188874900000000, 0.5400743800000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.1188874900000000, 0.2289860200000000, 0.0400743800000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6310949500000000, 0.9014405400000000, 0.7511191800000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.7296544200000000, 0.6310949500000000, 0.2511191800000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.9014405400000000, 0.2703455800000000, 0.2511191800000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.0985594600000000, 0.7296544200000000, 0.7511191800000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.2703455800000000, 0.3689050500000000, 0.7511191800000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3689050500000000, 0.0985594600000000, 0.2511191800000000 ]
mass: 15.999400
- symbol: Al # 25
coordinates: [ 0.3390143900000000, 0.0163573200000000, 0.4470271500000000 ]
mass: 26.981539
- symbol: Al # 26
coordinates: [ 0.3226570700000000, 0.3390143900000000, 0.9470271500000000 ]
mass: 26.981539
- symbol: Al # 27
coordinates: [ 0.0163573200000000, 0.6773429300000000, 0.9470271500000000 ]
mass: 26.981539
- symbol: Al # 28
coordinates: [ 0.9836426800000000, 0.3226570700000000, 0.4470271500000000 ]
mass: 26.981539
- symbol: Al # 29
coordinates: [ 0.6773429300000000, 0.6609856100000000, 0.4470271500000000 ]
mass: 26.981539
- symbol: Al # 30
coordinates: [ 0.6609856100000000, 0.9836426800000000, 0.9470271500000000 ]
mass: 26.981539
- symbol: Al # 31
coordinates: [ 0.3364935700000000, 0.0208035500000000, 0.0542181800000000 ]
mass: 26.981539
- symbol: Al # 32
coordinates: [ 0.3156900200000000, 0.3364935700000000, 0.5542181800000000 ]
mass: 26.981539
- symbol: Al # 33
coordinates: [ 0.0208035500000000, 0.6843099800000000, 0.5542181800000000 ]
mass: 26.981539
- symbol: Al # 34
coordinates: [ 0.9791964500000000, 0.3156900200000000, 0.0542181800000000 ]
mass: 26.981539
- symbol: Al # 35
coordinates: [ 0.6843099800000000, 0.6635064300000000, 0.0542181800000000 ]
mass: 26.981539
- symbol: Al # 36
coordinates: [ 0.6635064300000000, 0.9791964500000000, 0.5542181800000000 ]
mass: 26.981539
- symbol: Sr # 37
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.2853815800000000 ]
mass: 87.620000
- symbol: Sr # 38
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.7853815800000000 ]
mass: 87.620000
- symbol: Sr # 39
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7429164600000000 ]
mass: 87.620000
- symbol: Sr # 40
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2429164600000000 ]
mass: 87.620000
- symbol: Sr # 41
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7586481400000000 ]
mass: 87.620000
- symbol: Sr # 42
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2586481400000000 ]
mass: 87.620000
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.