Materials id 28541 / Bi2P4O13 / C2/c (15)

Phonon band structure

../../_images/mp-28541-band.png

Phonon DOS

../../_images/mp-28541-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-28541-tprops.png

POSCAR.yaml

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

lattice:
- [    11.9943883400000004,     0.0000000000000000,    -0.0374613200000000 ] # a
- [     0.0000000000000000,     6.8953374700000003,     0.0000000000000000 ] # b
- [    -3.6870104399999999,     0.0000000000000000,    12.6937302100000000 ] # c
points:
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  mass: 15.999400
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- symbol: O  # 3
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- symbol: O  # 4
  coordinates: [  0.4978386300000000,  0.8125568100000000,  0.5637016400000000 ]
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- symbol: O  # 5
  coordinates: [  0.4978386300000000,  0.1874431900000000,  0.0637016400000000 ]
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- symbol: O  # 6
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- symbol: O  # 7
  coordinates: [  0.1113967300000000,  0.0090576400000000,  0.8946932300000000 ]
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- symbol: O  # 8
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- symbol: O  # 9
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  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.1113967300000000,  0.9909423600000000,  0.3946932300000000 ]
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- symbol: O  # 11
  coordinates: [  0.0979706000000000,  0.0059476100000000,  0.6566356700000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.4020294000000000,  0.5059476100000000,  0.8433643300000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1971256900000000,  0.4932516500000000,  0.2259005000000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.3028743100000000,  0.9932516500000000,  0.2740995000000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.3028743100000000,  0.0067483500000000,  0.7740995000000001 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.1971256900000000,  0.5067483500000000,  0.7259004999999999 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.2563782800000000,  0.8185483500000000,  0.0964030300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2436217200000000,  0.3185483500000000,  0.4035969700000000 ]
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- symbol: O  # 19
  coordinates: [  0.2436217200000000,  0.6814516500000000,  0.9035969700000001 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.2563782800000000,  0.1814516500000000,  0.5964030299999999 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.2501215300000000,  0.1716677400000000,  0.0975041800000000 ]
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- symbol: O  # 22
  coordinates: [  0.2498784700000000,  0.6716677400000000,  0.4024958200000000 ]
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- symbol: O  # 23
  coordinates: [  0.2498784700000000,  0.3283322600000000,  0.9024958199999999 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2501215300000000,  0.8283322600000000,  0.5975041800000001 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0979706000000000,  0.9940523900000000,  0.1566356700000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4020294000000000,  0.4940523900000000,  0.3433643300000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0000000000000000,  0.2394098200000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0000000000000000,  0.7605901800000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5021613700000001,  0.8125568100000000,  0.9362983600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9978386299999999,  0.3125568100000000,  0.5637016400000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.9978386299999999,  0.6874431900000000,  0.0637016400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5021613700000001,  0.1874431900000000,  0.4362983600000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.6113967300000001,  0.5090576400000000,  0.8946932300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8886032699999999,  0.0090576400000000,  0.6053067700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8886032699999999,  0.9909423600000000,  0.1053067700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.6113967300000001,  0.4909423600000000,  0.3946932300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5979706000000000,  0.5059476100000000,  0.6566356700000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.9020294000000000,  0.0059476100000000,  0.8433643300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6971256900000000,  0.9932516500000000,  0.2259005000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8028743100000000,  0.4932516500000000,  0.2740995000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.8028743100000000,  0.5067483500000000,  0.7740995000000001 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6971256900000000,  0.0067483500000000,  0.7259004999999999 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.7563782800000000,  0.3185483500000000,  0.0964030300000000 ]
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- symbol: O  # 44
  coordinates: [  0.7436217200000000,  0.8185483500000000,  0.4035969700000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7436217200000000,  0.1814516500000000,  0.9035969700000001 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7563782800000000,  0.6814516500000000,  0.5964030299999999 ]
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- symbol: O  # 47
  coordinates: [  0.7501215300000000,  0.6716677400000000,  0.0975041800000000 ]
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- symbol: O  # 48
  coordinates: [  0.7498784700000000,  0.1716677400000000,  0.4024958200000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.7498784700000000,  0.8283322600000000,  0.9024958199999999 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.7501215300000000,  0.3283322600000000,  0.5975041800000001 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.5979706000000000,  0.4940523900000000,  0.1566356700000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.9020294000000000,  0.9940523900000000,  0.3433643300000000 ]
  mass: 15.999400
- symbol: P  # 53
  coordinates: [  0.4895130100000000,  0.6477738600000000,  0.6359895900000000 ]
  mass: 30.973762
- symbol: P  # 54
  coordinates: [  0.0104869900000000,  0.1477738600000000,  0.8640104100000000 ]
  mass: 30.973762
- symbol: P  # 55
  coordinates: [  0.0104869900000000,  0.8522261400000000,  0.3640104100000000 ]
  mass: 30.973762
- symbol: P  # 56
  coordinates: [  0.4895130100000000,  0.3522261400000000,  0.1359895900000000 ]
  mass: 30.973762
- symbol: P  # 57
  coordinates: [  0.2325760900000000,  0.0077787000000000,  0.6597774199999999 ]
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  coordinates: [  0.2674239100000000,  0.5077787000000000,  0.8402225800000001 ]
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  coordinates: [  0.2674239100000000,  0.4922213000000000,  0.3402225800000000 ]
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  coordinates: [  0.2325760900000000,  0.9922213000000000,  0.1597774200000000 ]
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  coordinates: [  0.9895130100000000,  0.1477738600000000,  0.6359895900000000 ]
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  coordinates: [  0.5104869900000000,  0.6477738600000000,  0.8640104100000000 ]
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  coordinates: [  0.5104869900000000,  0.3522261400000000,  0.3640104100000000 ]
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  coordinates: [  0.9895130100000000,  0.8522261400000000,  0.1359895900000000 ]
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  coordinates: [  0.7674239100000000,  0.9922213000000000,  0.3402225800000000 ]
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- symbol: P  # 68
  coordinates: [  0.7325760900000000,  0.4922213000000000,  0.1597774200000000 ]
  mass: 30.973762
- symbol: Bi # 69
  coordinates: [  0.3054905400000000,  0.0012198500000000,  0.9446689800000000 ]
  mass: 208.980400
- symbol: Bi # 70
  coordinates: [  0.1945094600000000,  0.5012198500000000,  0.5553310200000000 ]
  mass: 208.980400
- symbol: Bi # 71
  coordinates: [  0.1945094600000000,  0.4987801500000000,  0.0553310200000000 ]
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- symbol: Bi # 72
  coordinates: [  0.3054905400000000,  0.9987801500000000,  0.4446689800000000 ]
  mass: 208.980400
- symbol: Bi # 73
  coordinates: [  0.8054905400000000,  0.5012198500000000,  0.9446689800000000 ]
  mass: 208.980400
- symbol: Bi # 74
  coordinates: [  0.6945094600000000,  0.0012198500000000,  0.5553310200000000 ]
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- symbol: Bi # 75
  coordinates: [  0.6945094600000000,  0.9987801500000000,  0.0553310200000000 ]
  mass: 208.980400
- symbol: Bi # 76
  coordinates: [  0.8054905400000000,  0.4987801500000000,  0.4446689800000000 ]
  mass: 208.980400
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

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