Materials id 557074 / BaPr2Ti3O10 / Cmcm (63)

Phonon band structure

../../_images/mp-557074-band.png

Phonon DOS

../../_images/mp-557074-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-557074-tprops.png

POSCAR.yaml

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

lattice:
- [     3.8979934100000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    28.0927303500000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.6252945600000004 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.0000000000000000,  0.2571965700000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.5000000000000000,  0.2428034300000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.5000000000000000,  0.7571965700000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.0000000000000000,  0.7428034300000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Pr # 5
  coordinates: [  0.5000000000000000,  0.0726171300000000,  0.7500000000000000 ]
  mass: 140.907650
- symbol: Pr # 6
  coordinates: [  0.0000000000000000,  0.4273828700000000,  0.2500000000000000 ]
  mass: 140.907650
- symbol: Pr # 7
  coordinates: [  0.0000000000000000,  0.4198821400000000,  0.7500000000000000 ]
  mass: 140.907650
- symbol: Pr # 8
  coordinates: [  0.5000000000000000,  0.0801178600000000,  0.2500000000000000 ]
  mass: 140.907650
- symbol: Pr # 9
  coordinates: [  0.0000000000000000,  0.5726171300000000,  0.7500000000000000 ]
  mass: 140.907650
- symbol: Pr # 10
  coordinates: [  0.5000000000000000,  0.9273828700000000,  0.2500000000000000 ]
  mass: 140.907650
- symbol: Pr # 11
  coordinates: [  0.5000000000000000,  0.9198821400000000,  0.7500000000000000 ]
  mass: 140.907650
- symbol: Pr # 12
  coordinates: [  0.0000000000000000,  0.5801178600000000,  0.2500000000000000 ]
  mass: 140.907650
- symbol: Ti # 13
  coordinates: [  0.0000000000000000,  0.1462989600000000,  0.9945431300000001 ]
  mass: 47.867000
- symbol: Ti # 14
  coordinates: [  0.5000000000000000,  0.3537010400000000,  0.0054568700000000 ]
  mass: 47.867000
- symbol: Ti # 15
  coordinates: [  0.0000000000000000,  0.1462989600000000,  0.5054568699999999 ]
  mass: 47.867000
- symbol: Ti # 16
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Ti # 17
  coordinates: [  0.5000000000000000,  0.3537010400000000,  0.4945431300000000 ]
  mass: 47.867000
- symbol: Ti # 18
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: Ti # 19
  coordinates: [  0.5000000000000000,  0.6462989600000000,  0.9945431300000001 ]
  mass: 47.867000
- symbol: Ti # 20
  coordinates: [  0.0000000000000000,  0.8537010400000000,  0.0054568700000000 ]
  mass: 47.867000
- symbol: Ti # 21
  coordinates: [  0.5000000000000000,  0.6462989600000000,  0.5054568699999999 ]
  mass: 47.867000
- symbol: Ti # 22
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Ti # 23
  coordinates: [  0.0000000000000000,  0.8537010400000000,  0.4945431300000000 ]
  mass: 47.867000
- symbol: Ti # 24
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: O  # 25
  coordinates: [  0.5000000000000000,  0.2921141000000000,  0.0474607000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0000000000000000,  0.2078859000000000,  0.9525393000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0000000000000000,  0.3685614600000000,  0.4924222300000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.5000000000000000,  0.4842857200000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0000000000000000,  0.0670909200000000,  0.0495718000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5000000000000000,  0.1314385400000000,  0.5075777700000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0000000000000000,  0.0157142800000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5000000000000000,  0.3770138100000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0000000000000000,  0.2078859000000000,  0.5474607000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5000000000000000,  0.1314385400000000,  0.9924222300000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5000000000000000,  0.4329090800000000,  0.5495718000000001 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0000000000000000,  0.3685614600000000,  0.0075777700000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0000000000000000,  0.0670909200000000,  0.4504282000000000 ]
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- symbol: O  # 39
  coordinates: [  0.5000000000000000,  0.2921141000000000,  0.4525393000000000 ]
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- symbol: O  # 40
  coordinates: [  0.5000000000000000,  0.4329090800000000,  0.9504281999999999 ]
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- symbol: O  # 41
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  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.0000000000000000,  0.1229861900000000,  0.7500000000000000 ]
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- symbol: O  # 43
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- symbol: O  # 45
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  coordinates: [  0.5000000000000000,  0.7078859000000000,  0.5474607000000000 ]
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- symbol: O  # 56
  coordinates: [  0.0000000000000000,  0.9329090799999999,  0.5495718000000001 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.5000000000000000,  0.8685614600000000,  0.0075777700000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.5000000000000000,  0.5670909200000001,  0.4504282000000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.0000000000000000,  0.7921141000000000,  0.4525393000000000 ]
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- symbol: O  # 60
  coordinates: [  0.0000000000000000,  0.9329090799999999,  0.9504281999999999 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.5000000000000000,  0.6464607200000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.5000000000000000,  0.6229861900000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.0000000000000000,  0.8535392800000000,  0.7500000000000000 ]
  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

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