mp-16990-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.2331681400000001, 0.0000000300000000, 0.0000000000000000 ] # a
- [ -5.1165840999999999, 8.8621835699999991, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 7.6531507999999997 ] # c
points:
- symbol: O # 1
coordinates: [ 0.3357219800000000, 0.4776805900000000, 0.7366756400000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.7214040900000001, 0.0969198900000000, 0.5798710900000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.3755158000000000, 0.2785959100000000, 0.5798710900000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.9030801100000000, 0.6244842000000000, 0.5798710900000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.2785959100000000, 0.9030801100000000, 0.4201289100000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.6244842000000000, 0.7214040900000001, 0.4201289100000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.0969198900000000, 0.3755158000000000, 0.4201289100000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.7464809400000000, 0.0641039700000000, 0.9020091200000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.3176230200000000, 0.2535190600000000, 0.9020091200000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.9358960300000000, 0.6823769800000000, 0.9020091200000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.0641039700000000, 0.3176230200000000, 0.0979908800000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.5399978400000000, 0.1128272800000000, 0.7857649900000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.5728294300000000, 0.4600021600000000, 0.7857649900000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8871727200000000, 0.4271705700000000, 0.7857649900000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.4600021600000000, 0.8871727200000000, 0.2142350100000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.4271705700000000, 0.5399978400000000, 0.2142350100000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.8580413900000000, 0.3357219800000000, 0.2633243600000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6642780200000000, 0.5223194100000000, 0.2633243600000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.4776805900000000, 0.1419586100000000, 0.2633243600000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1419586100000000, 0.6642780200000000, 0.7366756400000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.6823769800000000, 0.7464809400000000, 0.0979908800000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.5223194100000000, 0.8580413900000000, 0.7366756400000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.1128272800000000, 0.5728294300000000, 0.2142350100000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.2535190600000000, 0.9358960300000000, 0.0979908800000000 ]
mass: 15.999400
- symbol: P # 25
coordinates: [ 0.3994825900000000, 0.3685140500000000, 0.7519896100000000 ]
mass: 30.973762
- symbol: P # 26
coordinates: [ 0.9690314600000000, 0.6005174100000000, 0.7519896100000000 ]
mass: 30.973762
- symbol: P # 27
coordinates: [ 0.3685140500000000, 0.9690314600000000, 0.2480103900000000 ]
mass: 30.973762
- symbol: P # 28
coordinates: [ 0.6314859500000000, 0.0309685400000000, 0.7519896100000000 ]
mass: 30.973762
- symbol: P # 29
coordinates: [ 0.0309685400000000, 0.3994825900000000, 0.2480103900000000 ]
mass: 30.973762
- symbol: P # 30
coordinates: [ 0.6005174100000000, 0.6314859500000000, 0.2480103900000000 ]
mass: 30.973762
- symbol: S # 31
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 32.065000
- symbol: Ba # 32
coordinates: [ 0.2427532100000000, 0.9838861300000000, 0.7395626400000000 ]
mass: 137.327000
- symbol: Ba # 33
coordinates: [ 0.0161138700000000, 0.2588670700000000, 0.7395626400000000 ]
mass: 137.327000
- symbol: Ba # 34
coordinates: [ 0.7411329300000000, 0.7572467899999999, 0.7395626400000000 ]
mass: 137.327000
- symbol: Ba # 35
coordinates: [ 0.9838861300000000, 0.7411329300000000, 0.2604373600000000 ]
mass: 137.327000
- symbol: Ba # 36
coordinates: [ 0.7572467899999999, 0.0161138700000000, 0.2604373600000000 ]
mass: 137.327000
- symbol: Ba # 37
coordinates: [ 0.2588670700000000, 0.2427532100000000, 0.2604373600000000 ]
mass: 137.327000
- symbol: Ba # 38
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4801572900000000 ]
mass: 137.327000
- symbol: Ba # 39
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5198427100000000 ]
mass: 137.327000
- symbol: Ba # 40
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9804364200000000 ]
mass: 137.327000
- symbol: Ba # 41
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0195635800000000 ]
mass: 137.327000
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
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.