mp-7638-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.4149139599999998, 0.0000000000000000, 0.0173547100000000 ] # a
- [ 0.0000000000000000, 11.5455806899999995, 0.0000000000000000 ] # b
- [ -0.0843517300000000, 0.0000000000000000, 5.0445723300000003 ] # c
points:
- symbol: Li # 1
coordinates: [ 0.5000000000000000, 0.6584966100000000, 0.7500000000000000 ]
mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.5000000000000000, 0.3415033900000000, 0.2500000000000000 ]
mass: 6.941000
- symbol: Li # 3
coordinates: [ 0.0000000000000000, 0.1584966100000000, 0.7500000000000000 ]
mass: 6.941000
- symbol: Li # 4
coordinates: [ 0.0000000000000000, 0.8415033900000000, 0.2500000000000000 ]
mass: 6.941000
- symbol: O # 5
coordinates: [ 0.6167384800000000, 0.3028657000000000, 0.6045507700000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.3832615200000000, 0.3028657000000000, 0.8954492300000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.3832615200000000, 0.6971343000000000, 0.3954492300000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.6167384800000000, 0.6971343000000000, 0.1045507700000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.8549075300000000, 0.9502259000000000, 0.4344370100000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1450924700000000, 0.9502259000000000, 0.0655629900000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.1450924700000000, 0.0497741000000000, 0.5655629900000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.8549075300000000, 0.0497741000000000, 0.9344370100000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.3841173800000000, 0.1777205200000000, 0.4237484900000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.6158826200000000, 0.1777205200000000, 0.0762515100000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.6158826200000000, 0.8222794800000000, 0.5762515100000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.3841173800000000, 0.8222794800000000, 0.9237484900000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.6333579900000000, 0.9372235100000000, 0.0831001300000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3666420100000000, 0.9372235100000000, 0.4168998700000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.3666420100000000, 0.0627764900000000, 0.9168998700000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.6333579900000000, 0.0627764900000000, 0.5831001300000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1167384800000000, 0.8028657000000000, 0.6045507700000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.8832615200000000, 0.8028657000000000, 0.8954492300000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.8832615200000000, 0.1971343000000000, 0.3954492300000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.1167384800000000, 0.1971343000000000, 0.1045507700000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.3549075300000000, 0.4502259000000000, 0.4344370100000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.6450924700000000, 0.4502259000000000, 0.0655629900000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.6450924700000000, 0.5497741000000000, 0.5655629900000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.3549075300000000, 0.5497741000000000, 0.9344370100000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.8841173800000000, 0.6777205200000000, 0.4237484900000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.1158826200000000, 0.6777205200000000, 0.0762515100000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.1158826200000000, 0.3222794800000000, 0.5762515100000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.8841173800000000, 0.3222794800000000, 0.9237484900000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.1333579900000000, 0.4372235100000000, 0.0831001300000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.8666420100000000, 0.4372235100000000, 0.4168998700000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.8666420100000000, 0.5627764900000000, 0.9168998700000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.1333579900000000, 0.5627764900000000, 0.5831001300000000 ]
mass: 15.999400
- symbol: Ta # 37
coordinates: [ 0.5000000000000000, 0.1702750600000000, 0.7500000000000000 ]
mass: 180.947880
- symbol: Ta # 38
coordinates: [ 0.5000000000000000, 0.8297249400000000, 0.2500000000000000 ]
mass: 180.947880
- symbol: Ta # 39
coordinates: [ 0.2410865800000000, 0.9143736300000000, 0.7459124900000000 ]
mass: 180.947880
- symbol: Ta # 40
coordinates: [ 0.7589134199999999, 0.9143736300000000, 0.7540875100000000 ]
mass: 180.947880
- symbol: Ta # 41
coordinates: [ 0.7589134199999999, 0.0856263700000000, 0.2540875100000000 ]
mass: 180.947880
- symbol: Ta # 42
coordinates: [ 0.2410865800000000, 0.0856263700000000, 0.2459124900000000 ]
mass: 180.947880
- symbol: Ta # 43
coordinates: [ 0.0000000000000000, 0.6702750600000000, 0.7500000000000000 ]
mass: 180.947880
- symbol: Ta # 44
coordinates: [ 0.0000000000000000, 0.3297249400000000, 0.2500000000000000 ]
mass: 180.947880
- symbol: Ta # 45
coordinates: [ 0.7410865800000001, 0.4143736300000000, 0.7459124900000000 ]
mass: 180.947880
- symbol: Ta # 46
coordinates: [ 0.2589134200000000, 0.4143736300000000, 0.7540875100000000 ]
mass: 180.947880
- symbol: Ta # 47
coordinates: [ 0.2589134200000000, 0.5856263700000000, 0.2540875100000000 ]
mass: 180.947880
- symbol: Ta # 48
coordinates: [ 0.7410865800000001, 0.5856263700000000, 0.2459124900000000 ]
mass: 180.947880
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.