mp-3564-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.8131607200000008, 0.0000000000000000, -0.0064286500000000 ] # a
- [ 0.0000000000000000, 5.7884881000000004, 0.0000000000000000 ] # b
- [ -0.0263963600000000, 0.0000000000000000, 20.4904228400000008 ] # c
points:
- symbol: O # 1
coordinates: [ 0.3305561300000000, 0.8491745600000000, 0.3756678000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.6694438700000001, 0.8491745600000000, 0.1243322000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.6694438700000001, 0.1508254400000000, 0.6243322000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.3305561300000000, 0.1508254400000000, 0.8756678000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.5000000000000000, 0.4185758400000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.5000000000000000, 0.5814241600000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.7373584500000000, 0.1273132600000000, 0.2488446900000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.2626415500000000, 0.1273132600000000, 0.2511553100000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.2626415500000000, 0.8726867400000000, 0.7511553100000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.7373584500000000, 0.8726867400000000, 0.7488446900000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.5687142800000000, 0.1560298200000000, 0.3763066700000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.4312857200000000, 0.1560298200000000, 0.1236933300000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.4312857200000000, 0.8439701800000000, 0.6236933300000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.5687142800000000, 0.8439701800000000, 0.8763066700000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.6527679400000000, 0.0524803400000000, 0.4967406000000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3472320600000000, 0.0524803400000000, 0.0032594000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.3935518300000000, 0.3619928600000000, 0.6197075700000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.6064481700000000, 0.3619928600000000, 0.8802924300000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.6064481700000000, 0.6380071400000000, 0.3802924300000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.3935518300000000, 0.6380071400000000, 0.1197075700000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.6527679400000000, 0.9475196600000000, 0.9967406000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3472320600000000, 0.9475196600000000, 0.5032594000000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.8305561299999999, 0.3491745600000000, 0.3756678000000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.1694438700000000, 0.3491745600000000, 0.1243322000000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1694438700000000, 0.6508254400000000, 0.6243322000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.8305561299999999, 0.6508254400000000, 0.8756678000000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.0000000000000000, 0.9185758400000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.0000000000000000, 0.0814241600000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.2373584500000000, 0.6273132600000000, 0.2488446900000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.7626415500000000, 0.6273132600000000, 0.2511553100000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.7626415500000000, 0.3726867400000000, 0.7511553100000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.2373584500000000, 0.3726867400000000, 0.7488446900000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.0687142800000000, 0.6560298200000000, 0.3763066700000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.9312857200000000, 0.6560298200000000, 0.1236933300000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.9312857200000000, 0.3439701800000000, 0.6236933300000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.0687142800000000, 0.3439701800000000, 0.8763066700000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.1527679400000000, 0.5524803400000000, 0.4967406000000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.8472320600000000, 0.5524803400000000, 0.0032594000000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.8935518300000000, 0.8619928600000000, 0.6197075700000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.1064481700000000, 0.8619928600000000, 0.8802924300000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.1064481700000000, 0.1380071400000000, 0.3802924300000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.8935518300000000, 0.1380071400000000, 0.1197075700000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.1527679400000000, 0.4475196600000000, 0.9967406000000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.8472320600000000, 0.4475196600000000, 0.5032594000000000 ]
mass: 15.999400
- symbol: Sc # 49
coordinates: [ 0.1639996300000000, 0.8764143900000000, 0.4469973200000000 ]
mass: 44.955912
- symbol: Sc # 50
coordinates: [ 0.8360003700000000, 0.8764143900000000, 0.0530026800000000 ]
mass: 44.955912
- symbol: Sc # 51
coordinates: [ 0.8360003700000000, 0.1235856100000000, 0.5530026800000000 ]
mass: 44.955912
- symbol: Sc # 52
coordinates: [ 0.1639996300000000, 0.1235856100000000, 0.9469973200000000 ]
mass: 44.955912
- symbol: Sc # 53
coordinates: [ 0.4974357700000000, 0.8797618800000000, 0.0697754700000000 ]
mass: 44.955912
- symbol: Sc # 54
coordinates: [ 0.5025642299999999, 0.8797618800000000, 0.4302245300000000 ]
mass: 44.955912
- symbol: Sc # 55
coordinates: [ 0.5025642299999999, 0.1202381200000000, 0.9302245300000000 ]
mass: 44.955912
- symbol: Sc # 56
coordinates: [ 0.4974357700000000, 0.1202381200000000, 0.5697754700000000 ]
mass: 44.955912
- symbol: Sc # 57
coordinates: [ 0.1683919500000000, 0.8856336000000000, 0.3050625200000000 ]
mass: 44.955912
- symbol: Sc # 58
coordinates: [ 0.8316080500000000, 0.8856336000000000, 0.1949374800000000 ]
mass: 44.955912
- symbol: Sc # 59
coordinates: [ 0.8316080500000000, 0.1143664000000000, 0.6949374800000000 ]
mass: 44.955912
- symbol: Sc # 60
coordinates: [ 0.1683919500000000, 0.1143664000000000, 0.8050625200000000 ]
mass: 44.955912
- symbol: Sc # 61
coordinates: [ 0.6639996300000000, 0.3764143900000000, 0.4469973200000000 ]
mass: 44.955912
- symbol: Sc # 62
coordinates: [ 0.3360003700000000, 0.3764143900000000, 0.0530026800000000 ]
mass: 44.955912
- symbol: Sc # 63
coordinates: [ 0.3360003700000000, 0.6235856100000000, 0.5530026800000000 ]
mass: 44.955912
- symbol: Sc # 64
coordinates: [ 0.6639996300000000, 0.6235856100000000, 0.9469973200000000 ]
mass: 44.955912
- symbol: Sc # 65
coordinates: [ 0.9974357700000001, 0.3797618800000000, 0.0697754700000000 ]
mass: 44.955912
- symbol: Sc # 66
coordinates: [ 0.0025642300000000, 0.3797618800000000, 0.4302245300000000 ]
mass: 44.955912
- symbol: Sc # 67
coordinates: [ 0.0025642300000000, 0.6202381200000000, 0.9302245300000000 ]
mass: 44.955912
- symbol: Sc # 68
coordinates: [ 0.9974357700000001, 0.6202381200000000, 0.5697754700000000 ]
mass: 44.955912
- symbol: Sc # 69
coordinates: [ 0.6683919500000000, 0.3856336000000000, 0.3050625200000000 ]
mass: 44.955912
- symbol: Sc # 70
coordinates: [ 0.3316080500000000, 0.3856336000000000, 0.1949374800000000 ]
mass: 44.955912
- symbol: Sc # 71
coordinates: [ 0.3316080500000000, 0.6143664000000000, 0.6949374800000000 ]
mass: 44.955912
- symbol: Sc # 72
coordinates: [ 0.6683919500000000, 0.6143664000000000, 0.8050625200000000 ]
mass: 44.955912
- symbol: Ba # 73
coordinates: [ 0.1652284600000000, 0.8867222200000000, 0.1380652000000000 ]
mass: 137.327000
- symbol: Ba # 74
coordinates: [ 0.8347715400000000, 0.8867222200000000, 0.3619348000000000 ]
mass: 137.327000
- symbol: Ba # 75
coordinates: [ 0.8347715400000000, 0.1132777800000000, 0.8619348000000000 ]
mass: 137.327000
- symbol: Ba # 76
coordinates: [ 0.1652284600000000, 0.1132777800000000, 0.6380652000000000 ]
mass: 137.327000
- symbol: Ba # 77
coordinates: [ 0.5000000000000000, 0.8868559200000000, 0.2500000000000000 ]
mass: 137.327000
- symbol: Ba # 78
coordinates: [ 0.5000000000000000, 0.1131440800000000, 0.7500000000000000 ]
mass: 137.327000
- symbol: Ba # 79
coordinates: [ 0.6652284600000000, 0.3867222200000000, 0.1380652000000000 ]
mass: 137.327000
- symbol: Ba # 80
coordinates: [ 0.3347715400000000, 0.3867222200000000, 0.3619348000000000 ]
mass: 137.327000
- symbol: Ba # 81
coordinates: [ 0.3347715400000000, 0.6132777800000000, 0.8619348000000000 ]
mass: 137.327000
- symbol: Ba # 82
coordinates: [ 0.6652284600000000, 0.6132777800000000, 0.6380652000000000 ]
mass: 137.327000
- symbol: Ba # 83
coordinates: [ 0.0000000000000000, 0.3868559200000000, 0.2500000000000000 ]
mass: 137.327000
- symbol: Ba # 84
coordinates: [ 0.0000000000000000, 0.6131440800000000, 0.7500000000000000 ]
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
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
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.