mp-16792-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.7808463500000000, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -2.8904231700000000, 5.0063598000000002, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 19.0810136600000000 ] # c
points:
- symbol: Li # 1
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1664139200000000 ]
mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6664139200000000 ]
mass: 6.941000
- symbol: O # 3
coordinates: [ 0.8399211900000000, 0.6798424000000000, 0.7572188100000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.1600788100000000, 0.3201576000000000, 0.2572188100000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.6798424000000000, 0.8399211900000000, 0.2572188100000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.8399211900000000, 0.1600788100000000, 0.7572188100000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.1688342700000000, 0.8311657300000000, 0.8787751800000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.3376685400000000, 0.1688342700000000, 0.3787751800000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.8311657300000000, 0.6623314600000000, 0.3787751800000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1688342700000000, 0.3376685400000000, 0.8787751800000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.6623314600000000, 0.8311657300000000, 0.8787751800000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.8311657300000000, 0.1688342700000000, 0.3787751800000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1725869500000000, 0.8274130500000000, 0.6184422900000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.3451739100000000, 0.1725869500000000, 0.1184422900000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1600788100000000, 0.8399211900000000, 0.2572188100000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.3201576000000000, 0.1600788100000000, 0.7572188100000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.4992106800000000, 0.5007893200000000, 0.9968087799999999 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.9984213500000000, 0.4992106800000000, 0.4968087800000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.5007893200000000, 0.0015786500000000, 0.4968087800000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.4992106800000000, 0.9984213500000000, 0.9968087799999999 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.0015786500000000, 0.5007893200000000, 0.9968087799999999 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.5007893200000000, 0.4992106800000000, 0.4968087800000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.8274130500000000, 0.1725869500000000, 0.1184422900000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6548260900000000, 0.8274130500000000, 0.6184422900000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.1725869500000000, 0.3451739100000000, 0.6184422900000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.8274130500000000, 0.6548260900000000, 0.1184422900000000 ]
mass: 15.999400
- symbol: Ba # 27
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0035562500000000 ]
mass: 137.327000
- symbol: Ba # 28
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5035562500000000 ]
mass: 137.327000
- symbol: Ba # 29
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1447686100000000 ]
mass: 137.327000
- symbol: Ba # 30
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.6447686100000000 ]
mass: 137.327000
- symbol: Ba # 31
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.3691904900000000 ]
mass: 137.327000
- symbol: Ba # 32
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8691904900000000 ]
mass: 137.327000
- symbol: Ba # 33
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.2472600000000000 ]
mass: 137.327000
- symbol: Ba # 34
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.7472600000000000 ]
mass: 137.327000
- symbol: Ta # 35
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3097466400000000 ]
mass: 180.947880
- symbol: Ta # 36
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8097466400000000 ]
mass: 180.947880
- symbol: Ta # 37
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5659870600000000 ]
mass: 180.947880
- symbol: Ta # 38
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0659870600000000 ]
mass: 180.947880
- symbol: Ta # 39
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9393418900000000 ]
mass: 180.947880
- symbol: Ta # 40
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.4393418900000000 ]
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
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.