Materials id 14289 / Ba3P4 / Fdd2 (43)

Phonon band structure

../../_images/mp-14289-band.png

Phonon DOS

../../_images/mp-14289-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14289-tprops.png

POSCAR.yaml

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

lattice:
- [    14.7700995200000005,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    18.0161376900000008,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     6.1633386200000002 ] # c
points:
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  mass: 30.973762
- symbol: P  # 2
  coordinates: [  0.8278799700000000,  0.2466269200000000,  0.4938203200000000 ]
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- symbol: P  # 3
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- symbol: P  # 4
  coordinates: [  0.9221200300000000,  0.4966269200000000,  0.2438203200000000 ]
  mass: 30.973762
- symbol: P  # 5
  coordinates: [  0.9032360400000000,  0.1715515000000000,  0.2713090600000000 ]
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- symbol: P  # 6
  coordinates: [  0.5967639600000000,  0.3284485000000000,  0.2713090600000000 ]
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- symbol: P  # 7
  coordinates: [  0.6532360400000000,  0.0784485000000000,  0.0213090600000000 ]
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- symbol: P  # 10
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  mass: 30.973762
- symbol: P  # 11
  coordinates: [  0.5778799700000000,  0.5033730800000000,  0.7438203200000000 ]
  mass: 30.973762
- symbol: P  # 12
  coordinates: [  0.9221200300000000,  0.9966269200000000,  0.7438203200000000 ]
  mass: 30.973762
- symbol: P  # 13
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  coordinates: [  0.6532360400000000,  0.5784485000000000,  0.5213090600000000 ]
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- symbol: P  # 16
  coordinates: [  0.8467639600000000,  0.9215515000000000,  0.5213090600000000 ]
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- symbol: P  # 17
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  mass: 30.973762
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  coordinates: [  0.4032360400000000,  0.1715515000000000,  0.7713090600000000 ]
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  coordinates: [  0.1532360400000000,  0.0784485000000000,  0.5213090600000000 ]
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- symbol: P  # 24
  coordinates: [  0.3467639600000000,  0.4215515000000000,  0.5213090600000000 ]
  mass: 30.973762
- symbol: P  # 25
  coordinates: [  0.1721200300000000,  0.7533730800000000,  0.4938203200000000 ]
  mass: 30.973762
- symbol: P  # 26
  coordinates: [  0.3278799700000000,  0.7466269200000000,  0.4938203200000000 ]
  mass: 30.973762
- symbol: P  # 27
  coordinates: [  0.0778799700000000,  0.5033730800000000,  0.2438203200000000 ]
  mass: 30.973762
- symbol: P  # 28
  coordinates: [  0.4221200300000000,  0.9966269200000000,  0.2438203200000000 ]
  mass: 30.973762
- symbol: P  # 29
  coordinates: [  0.4032360400000000,  0.6715515000000000,  0.2713090600000000 ]
  mass: 30.973762
- symbol: P  # 30
  coordinates: [  0.0967639600000000,  0.8284485000000000,  0.2713090600000000 ]
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- symbol: P  # 31
  coordinates: [  0.1532360400000000,  0.5784485000000000,  0.0213090600000000 ]
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- symbol: P  # 32
  coordinates: [  0.3467639600000000,  0.9215515000000000,  0.0213090600000000 ]
  mass: 30.973762
- symbol: Ba # 33
  coordinates: [  0.5057442100000000,  0.3303149000000000,  0.7577323000000000 ]
  mass: 137.327000
- symbol: Ba # 34
  coordinates: [  0.9942557900000000,  0.1696851000000000,  0.7577323000000000 ]
  mass: 137.327000
- symbol: Ba # 35
  coordinates: [  0.7442557900000000,  0.0803149000000000,  0.5077323000000000 ]
  mass: 137.327000
- symbol: Ba # 36
  coordinates: [  0.7557442100000000,  0.4196851000000000,  0.5077323000000000 ]
  mass: 137.327000
- symbol: Ba # 37
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.0016366300000000 ]
  mass: 137.327000
- symbol: Ba # 38
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.2516366300000000 ]
  mass: 137.327000
- symbol: Ba # 39
  coordinates: [  0.5057442100000000,  0.8303149000000000,  0.2577323000000000 ]
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- symbol: Ba # 40
  coordinates: [  0.9942557900000000,  0.6696851000000000,  0.2577323000000000 ]
  mass: 137.327000
- symbol: Ba # 41
  coordinates: [  0.7442557900000000,  0.5803149000000000,  0.0077323000000000 ]
  mass: 137.327000
- symbol: Ba # 42
  coordinates: [  0.7557442100000000,  0.9196851000000000,  0.0077323000000000 ]
  mass: 137.327000
- symbol: Ba # 43
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.5016366300000000 ]
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- symbol: Ba # 44
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7516366300000000 ]
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- symbol: Ba # 45
  coordinates: [  0.0057442100000000,  0.3303149000000000,  0.2577323000000000 ]
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- symbol: Ba # 46
  coordinates: [  0.4942557900000000,  0.1696851000000000,  0.2577323000000000 ]
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- symbol: Ba # 47
  coordinates: [  0.2442557900000000,  0.0803149000000000,  0.0077323000000000 ]
  mass: 137.327000
- symbol: Ba # 48
  coordinates: [  0.2557442100000000,  0.4196851000000000,  0.0077323000000000 ]
  mass: 137.327000
- symbol: Ba # 49
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.5016366300000000 ]
  mass: 137.327000
- symbol: Ba # 50
  coordinates: [ -0.0000000000000000,  0.5000000000000000,  0.7516366300000000 ]
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- symbol: Ba # 51
  coordinates: [  0.0057442100000000,  0.8303149000000000,  0.7577323000000000 ]
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- symbol: Ba # 52
  coordinates: [  0.4942557900000000,  0.6696851000000000,  0.7577323000000000 ]
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- symbol: Ba # 53
  coordinates: [  0.2442557900000000,  0.5803149000000000,  0.5077323000000000 ]
  mass: 137.327000
- symbol: Ba # 54
  coordinates: [  0.2557442100000000,  0.9196851000000000,  0.5077323000000000 ]
  mass: 137.327000
- symbol: Ba # 55
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.0016366300000000 ]
  mass: 137.327000
- symbol: Ba # 56
  coordinates: [ -0.0000000000000000,  0.0000000000000000,  0.2516366300000000 ]
  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

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