mp-8974-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.0663978199999997, 0.0000002400000000, 0.0000000000000000 ] # a
- [ -3.0331991199999999, 5.2536544999999997, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 25.3242856799999991 ] # c
points:
- symbol: O # 1
coordinates: [ 0.9844303500000000, 0.4261809500000000, 0.9742262800000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.5738190500000000, 0.5582494000000000, 0.9742262800000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.4417506000000000, 0.0155696500000000, 0.9742262800000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.0119598300000000, 0.4499938400000000, 0.8620580600000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.5500061600000000, 0.5619659800000000, 0.8620580600000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.4380340200000000, 0.9880401700000000, 0.8620580600000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.1029299900000000, 0.7712779800000000, 0.7526360600000001 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.6683479900000000, 0.8970700100000000, 0.7526360600000001 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.2287220200000000, 0.3316520100000000, 0.7526360600000001 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.6510970200000000, 0.7595142800000000, 0.3075596100000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.2404857200000000, 0.8915827300000000, 0.3075596100000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1084172700000000, 0.3489029800000000, 0.3075596100000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.6786265000000000, 0.7833271800000000, 0.1953913900000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.2166728200000000, 0.8952993100000000, 0.1953913900000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1047006900000000, 0.3213735000000000, 0.1953913900000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.7695966600000000, 0.1046113200000000, 0.0859693900000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3350146600000000, 0.2304033400000000, 0.0859693900000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8953886800000000, 0.6649853400000000, 0.0859693900000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.3177636900000000, 0.0928476200000000, 0.6408929400000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.9071523800000000, 0.2249160600000000, 0.6408929400000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.7750839400000000, 0.6822363100000000, 0.6408929400000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.3452931700000000, 0.1166605100000000, 0.5287247300000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.8833394900000000, 0.2286326500000000, 0.5287247300000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.7713673500000000, 0.6547068300000000, 0.5287247300000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.4362633200000000, 0.4379446500000000, 0.4193027200000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.0016813300000000, 0.5637366800000000, 0.4193027200000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.5620553500000000, 0.9983186700000000, 0.4193027200000000 ]
mass: 15.999400
- symbol: Ba # 28
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6690594600000001 ]
mass: 137.327000
- symbol: Ba # 29
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8367056700000000 ]
mass: 137.327000
- symbol: Ba # 30
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7587066700000000 ]
mass: 137.327000
- symbol: Ba # 31
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0023927900000000 ]
mass: 137.327000
- symbol: Ba # 32
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.1700390100000000 ]
mass: 137.327000
- symbol: Ba # 33
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0920400100000000 ]
mass: 137.327000
- symbol: Ba # 34
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3357261200000000 ]
mass: 137.327000
- symbol: Ba # 35
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5033723400000000 ]
mass: 137.327000
- symbol: Ba # 36
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.4253733400000000 ]
mass: 137.327000
- symbol: Dy # 37
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9094171300000000 ]
mass: 162.500000
- symbol: Dy # 38
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.8037897400000000 ]
mass: 162.500000
- symbol: Dy # 39
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9292775800000000 ]
mass: 162.500000
- symbol: Dy # 40
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7008492500000000 ]
mass: 162.500000
- symbol: Dy # 41
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2427504700000000 ]
mass: 162.500000
- symbol: Dy # 42
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1371230800000000 ]
mass: 162.500000
- symbol: Dy # 43
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2626109100000000 ]
mass: 162.500000
- symbol: Dy # 44
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0341825900000000 ]
mass: 162.500000
- symbol: Dy # 45
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5760838000000000 ]
mass: 162.500000
- symbol: Dy # 46
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.4704564100000000 ]
mass: 162.500000
- symbol: Dy # 47
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5959442500000000 ]
mass: 162.500000
- symbol: Dy # 48
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.3675159200000000 ]
mass: 162.500000
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.