Materials id 28514 / Ba(BrO3)2 / Fdd2 (43)

Phonon band structure

../../_images/mp-28514-band.png

Phonon DOS

../../_images/mp-28514-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-28514-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [    12.1724963499999994,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.5873291799999993,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.8380601199999997 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.4994286100000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7494286100000001 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.9994286100000001 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.2494286100000000 ]
  mass: 137.327000
- symbol: Ba # 5
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.9994286100000001 ]
  mass: 137.327000
- symbol: Ba # 6
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2494286100000000 ]
  mass: 137.327000
- symbol: Ba # 7
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.4994286100000000 ]
  mass: 137.327000
- symbol: Ba # 8
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7494286100000001 ]
  mass: 137.327000
- symbol: Br # 9
  coordinates: [  0.4454258800000000,  0.2283896700000000,  0.0573240900000000 ]
  mass: 79.904000
- symbol: Br # 10
  coordinates: [  0.0545741200000000,  0.7716103300000000,  0.5573240900000000 ]
  mass: 79.904000
- symbol: Br # 11
  coordinates: [  0.3045741200000000,  0.9783896700000000,  0.3073240900000000 ]
  mass: 79.904000
- symbol: Br # 12
  coordinates: [  0.1954258800000000,  0.0216103300000000,  0.8073240900000000 ]
  mass: 79.904000
- symbol: Br # 13
  coordinates: [  0.4454258800000000,  0.7283896700000000,  0.5573240900000000 ]
  mass: 79.904000
- symbol: Br # 14
  coordinates: [  0.0545741200000000,  0.2716103300000000,  0.0573240900000000 ]
  mass: 79.904000
- symbol: Br # 15
  coordinates: [  0.3045741200000000,  0.4783896700000000,  0.8073240900000000 ]
  mass: 79.904000
- symbol: Br # 16
  coordinates: [  0.1954258800000000,  0.5216103300000000,  0.3073240900000000 ]
  mass: 79.904000
- symbol: Br # 17
  coordinates: [  0.9454258800000001,  0.2283896700000000,  0.5573240900000000 ]
  mass: 79.904000
- symbol: Br # 18
  coordinates: [  0.5545741199999999,  0.7716103300000000,  0.0573240900000000 ]
  mass: 79.904000
- symbol: Br # 19
  coordinates: [  0.8045741199999999,  0.9783896700000000,  0.8073240900000000 ]
  mass: 79.904000
- symbol: Br # 20
  coordinates: [  0.6954258800000001,  0.0216103300000000,  0.3073240900000000 ]
  mass: 79.904000
- symbol: Br # 21
  coordinates: [  0.9454258800000001,  0.7283896700000000,  0.0573240900000000 ]
  mass: 79.904000
- symbol: Br # 22
  coordinates: [  0.5545741199999999,  0.2716103300000000,  0.5573240900000000 ]
  mass: 79.904000
- symbol: Br # 23
  coordinates: [  0.8045741199999999,  0.4783896700000000,  0.3073240900000000 ]
  mass: 79.904000
- symbol: Br # 24
  coordinates: [  0.6954258800000001,  0.5216103300000000,  0.8073240900000000 ]
  mass: 79.904000
- symbol: O  # 25
  coordinates: [  0.5393542600000000,  0.8078589200000000,  0.6338285200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.9606457400000000,  0.1921410800000000,  0.1338285200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2106457400000000,  0.0578589200000000,  0.3838285200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2893542600000000,  0.9421410800000000,  0.8838285200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2244350200000000,  0.8810796600000000,  0.2641846000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2755649800000000,  0.1189203400000000,  0.7641846000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5255649800000000,  0.1310796600000000,  0.0141846000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9744350200000000,  0.8689203400000000,  0.5141846000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3721259700000000,  0.1938091400000000,  0.2262484700000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1278740300000000,  0.8061908600000000,  0.7262484700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3778740300000000,  0.9438091400000000,  0.4762484700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1221259700000000,  0.0561908600000000,  0.9762484700000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5393542600000000,  0.3078589200000000,  0.1338285200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.9606457400000000,  0.6921410800000000,  0.6338285200000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2106457400000000,  0.5578589200000000,  0.8838285200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.2893542600000000,  0.4421410800000000,  0.3838285200000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.2244350200000000,  0.3810796600000000,  0.7641846000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2755649800000000,  0.6189203400000000,  0.2641846000000000 ]
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- symbol: O  # 43
  coordinates: [  0.5255649800000000,  0.6310796600000000,  0.5141846000000000 ]
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- symbol: O  # 44
  coordinates: [  0.9744350200000000,  0.3689203400000000,  0.0141846000000000 ]
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- symbol: O  # 45
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  coordinates: [  0.1278740300000000,  0.3061908600000000,  0.2262484700000000 ]
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  coordinates: [  0.0393542600000000,  0.8078589200000000,  0.1338285200000000 ]
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- symbol: O  # 50
  coordinates: [  0.4606457400000000,  0.1921410800000000,  0.6338285200000000 ]
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- symbol: O  # 51
  coordinates: [  0.7106457400000000,  0.0578589200000000,  0.8838285200000000 ]
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- symbol: O  # 52
  coordinates: [  0.7893542600000000,  0.9421410800000000,  0.3838285200000000 ]
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  coordinates: [  0.7244350200000000,  0.8810796600000000,  0.7641846000000000 ]
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- symbol: O  # 54
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- symbol: O  # 55
  coordinates: [  0.0255649800000000,  0.1310796600000000,  0.5141846000000000 ]
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- symbol: O  # 56
  coordinates: [  0.4744350200000000,  0.8689203400000000,  0.0141846000000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.8721259700000000,  0.1938091400000000,  0.7262484700000000 ]
  mass: 15.999400
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  coordinates: [  0.6278740300000000,  0.8061908600000000,  0.2262484700000000 ]
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  coordinates: [  0.8778740300000000,  0.9438091400000000,  0.9762484700000000 ]
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- symbol: O  # 60
  coordinates: [  0.6221259700000000,  0.0561908600000000,  0.4762484700000000 ]
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- symbol: O  # 61
  coordinates: [  0.0393542600000000,  0.3078589200000000,  0.6338285200000000 ]
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  coordinates: [  0.4606457400000000,  0.6921410800000000,  0.1338285200000000 ]
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  coordinates: [  0.7106457400000000,  0.5578589200000000,  0.3838285200000000 ]
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  coordinates: [  0.7893542600000000,  0.4421410800000000,  0.8838285200000000 ]
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  coordinates: [  0.7244350200000000,  0.3810796600000000,  0.2641846000000000 ]
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  coordinates: [  0.7755649800000000,  0.6189203400000000,  0.7641846000000000 ]
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- symbol: O  # 67
  coordinates: [  0.0255649800000000,  0.6310796600000000,  0.0141846000000000 ]
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- symbol: O  # 68
  coordinates: [  0.4744350200000000,  0.3689203400000000,  0.5141846000000000 ]
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- symbol: O  # 69
  coordinates: [  0.8721259700000000,  0.6938091400000000,  0.2262484700000000 ]
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- symbol: O  # 70
  coordinates: [  0.6278740300000000,  0.3061908600000000,  0.7262484700000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.8778740300000000,  0.4438091400000000,  0.4762484700000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.6221259700000000,  0.5561908600000000,  0.9762484700000000 ]
  mass: 15.999400
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

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