Materials id 3564 / BaSc2O4 / bdt

Phonon band structure

../../_images/mp-3564-band.png

Phonon DOS

../../_images/mp-3564-dos.png

Thermal properties at constant volume

../../_images/mp-3564-tprops.png

POSCAR.yaml

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 ]
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- symbol: O  # 6
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- symbol: O  # 7
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
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- symbol: O  # 8
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
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- 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 ]
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- 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

Citation

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.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

license