Materials id 568545 / Cd4P2I3 / Pbca (61)

Phonon band structure

../../_images/mp-568545-band.png

Phonon DOS

../../_images/mp-568545-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-568545-tprops.png

POSCAR.yaml

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

lattice:
- [    12.4740174499999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    12.9222195299999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.5827618000000001 ] # c
points:
- symbol: Cd # 1
  coordinates: [  0.2966185800000000,  0.9125610500000000,  0.9218657900000000 ]
  mass: 112.411000
- symbol: Cd # 2
  coordinates: [  0.2966185800000000,  0.5874389500000000,  0.4218657900000000 ]
  mass: 112.411000
- symbol: Cd # 3
  coordinates: [  0.0877731800000000,  0.9355533900000000,  0.7082212300000000 ]
  mass: 112.411000
- symbol: Cd # 4
  coordinates: [  0.0948241300000000,  0.0150421600000000,  0.0719773300000000 ]
  mass: 112.411000
- symbol: Cd # 5
  coordinates: [  0.5948241300000000,  0.0150421600000000,  0.4280226700000000 ]
  mass: 112.411000
- symbol: Cd # 6
  coordinates: [  0.4122268200000000,  0.0644466100000000,  0.2082212300000000 ]
  mass: 112.411000
- symbol: Cd # 7
  coordinates: [  0.4572827000000000,  0.2131398700000000,  0.9313299800000000 ]
  mass: 112.411000
- symbol: Cd # 8
  coordinates: [  0.4572827000000000,  0.2868601300000000,  0.4313299800000000 ]
  mass: 112.411000
- symbol: Cd # 9
  coordinates: [  0.9572827000000000,  0.2131398700000000,  0.5686700200000000 ]
  mass: 112.411000
- symbol: Cd # 10
  coordinates: [  0.5427173000000000,  0.7868601300000000,  0.0686700200000000 ]
  mass: 112.411000
- symbol: Cd # 11
  coordinates: [  0.5877731800000000,  0.9355533900000000,  0.7917787700000000 ]
  mass: 112.411000
- symbol: Cd # 12
  coordinates: [  0.5427173000000000,  0.7131398700000000,  0.5686700200000000 ]
  mass: 112.411000
- symbol: Cd # 13
  coordinates: [  0.2033814200000000,  0.0874389500000000,  0.4218657900000000 ]
  mass: 112.411000
- symbol: Cd # 14
  coordinates: [  0.0427173000000000,  0.7131398700000000,  0.9313299800000000 ]
  mass: 112.411000
- symbol: Cd # 15
  coordinates: [  0.0948241300000000,  0.4849578400000000,  0.5719773300000000 ]
  mass: 112.411000
- symbol: Cd # 16
  coordinates: [  0.9572827000000000,  0.2868601300000000,  0.0686700200000000 ]
  mass: 112.411000
- symbol: Cd # 17
  coordinates: [  0.9051758700000000,  0.9849578400000000,  0.9280226700000000 ]
  mass: 112.411000
- symbol: Cd # 18
  coordinates: [  0.4122268200000000,  0.4355533900000000,  0.7082212300000000 ]
  mass: 112.411000
- symbol: Cd # 19
  coordinates: [  0.0877731800000000,  0.5644466100000000,  0.2082212300000000 ]
  mass: 112.411000
- symbol: Cd # 20
  coordinates: [  0.4051758700000000,  0.5150421600000000,  0.0719773300000000 ]
  mass: 112.411000
- symbol: Cd # 21
  coordinates: [  0.7033814200000000,  0.0874389500000000,  0.0781342100000000 ]
  mass: 112.411000
- symbol: Cd # 22
  coordinates: [  0.5948241300000000,  0.4849578400000000,  0.9280226700000000 ]
  mass: 112.411000
- symbol: Cd # 23
  coordinates: [  0.9122268200000000,  0.0644466100000000,  0.2917787700000000 ]
  mass: 112.411000
- symbol: Cd # 24
  coordinates: [  0.2033814200000000,  0.4125610500000000,  0.9218657900000000 ]
  mass: 112.411000
- symbol: Cd # 25
  coordinates: [  0.9051758700000000,  0.5150421600000000,  0.4280226700000000 ]
  mass: 112.411000
- symbol: Cd # 26
  coordinates: [  0.9122268200000000,  0.4355533900000000,  0.7917787700000000 ]
  mass: 112.411000
- symbol: Cd # 27
  coordinates: [  0.0427173000000000,  0.7868601300000000,  0.4313299800000000 ]
  mass: 112.411000
- symbol: Cd # 28
  coordinates: [  0.4051758700000000,  0.9849578400000000,  0.5719773300000000 ]
  mass: 112.411000
- symbol: Cd # 29
  coordinates: [  0.7966185800000000,  0.9125610500000000,  0.5781342100000000 ]
  mass: 112.411000
- symbol: Cd # 30
  coordinates: [  0.7033814200000000,  0.4125610500000000,  0.5781342100000000 ]
  mass: 112.411000
- symbol: Cd # 31
  coordinates: [  0.5877731800000000,  0.5644466100000000,  0.2917787700000000 ]
  mass: 112.411000
- symbol: Cd # 32
  coordinates: [  0.7966185800000000,  0.5874389500000000,  0.0781342100000000 ]
  mass: 112.411000
- symbol: P  # 33
  coordinates: [  0.0537769200000000,  0.4536614900000000,  0.0489730800000000 ]
  mass: 30.973762
- symbol: P  # 34
  coordinates: [  0.5945476300000000,  0.8960654100000000,  0.5966387800000000 ]
  mass: 30.973762
- symbol: P  # 35
  coordinates: [  0.0537769200000000,  0.0463385100000000,  0.5489730800000000 ]
  mass: 30.973762
- symbol: P  # 36
  coordinates: [  0.4054523700000000,  0.3960654100000000,  0.9033612200000000 ]
  mass: 30.973762
- symbol: P  # 37
  coordinates: [  0.9462230800000000,  0.5463385100000000,  0.9510269200000000 ]
  mass: 30.973762
- symbol: P  # 38
  coordinates: [  0.0945476300000000,  0.8960654100000000,  0.9033612200000000 ]
  mass: 30.973762
- symbol: P  # 39
  coordinates: [  0.5945476300000000,  0.6039345900000000,  0.0966387800000000 ]
  mass: 30.973762
- symbol: P  # 40
  coordinates: [  0.0945476300000000,  0.6039345900000000,  0.4033612200000000 ]
  mass: 30.973762
- symbol: P  # 41
  coordinates: [  0.4462230800000000,  0.5463385100000000,  0.5489730800000000 ]
  mass: 30.973762
- symbol: P  # 42
  coordinates: [  0.9054523700000000,  0.1039345900000000,  0.0966387800000000 ]
  mass: 30.973762
- symbol: P  # 43
  coordinates: [  0.9462230800000000,  0.9536614900000000,  0.4510269200000000 ]
  mass: 30.973762
- symbol: P  # 44
  coordinates: [  0.9054523700000000,  0.3960654100000000,  0.5966387800000000 ]
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- symbol: P  # 45
  coordinates: [  0.4462230800000000,  0.9536614900000000,  0.0489730800000000 ]
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- symbol: P  # 46
  coordinates: [  0.5537769200000000,  0.4536614900000000,  0.4510269200000000 ]
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- symbol: P  # 48
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- symbol: I  # 49
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- symbol: I  # 50
  coordinates: [  0.7473856500000000,  0.3195933200000000,  0.9289364700000000 ]
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- symbol: I  # 51
  coordinates: [  0.6852609600000000,  0.5789490700000000,  0.7453001200000000 ]
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  coordinates: [  0.7526143500000000,  0.6804066800000000,  0.4289364700000000 ]
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  coordinates: [  0.3147390400000000,  0.4210509300000000,  0.2546998800000000 ]
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  coordinates: [  0.5636004800000000,  0.2550099400000000,  0.6750515200000000 ]
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  coordinates: [  0.2473856500000000,  0.3195933200000000,  0.5710635300000000 ]
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- symbol: I  # 57
  coordinates: [  0.5636004800000000,  0.2449900600000000,  0.1750515200000000 ]
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  coordinates: [  0.0636004800000000,  0.2550099400000000,  0.8249484800000000 ]
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  coordinates: [  0.6852609600000000,  0.9210509300000000,  0.2453001200000000 ]
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- symbol: I  # 60
  coordinates: [  0.4363995200000000,  0.7449900600000000,  0.3249484800000000 ]
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- symbol: I  # 61
  coordinates: [  0.8147390400000000,  0.4210509300000000,  0.2453001200000000 ]
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  coordinates: [  0.4363995200000000,  0.7550099400000000,  0.8249484800000000 ]
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  coordinates: [  0.9363995200000000,  0.7550099400000000,  0.6750515200000000 ]
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  coordinates: [  0.3147390400000000,  0.0789490700000000,  0.7546998800000000 ]
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  coordinates: [  0.2526143500000000,  0.6804066800000000,  0.0710635300000000 ]
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- symbol: I  # 71
  coordinates: [  0.0636004800000000,  0.2449900600000000,  0.3249484800000000 ]
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- symbol: I  # 72
  coordinates: [  0.2473856500000000,  0.1804066800000000,  0.0710635300000000 ]
  mass: 126.904470
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