Materials id 583714 / Pr5O9 / P2_1/c (14)

Phonon band structure

../../_images/mp-583714-band.png

Phonon DOS

../../_images/mp-583714-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-583714-tprops.png

POSCAR.yaml

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

lattice:
- [     6.6372406499999999,     0.0000000000000000,    -0.0206243900000000 ] # a
- [     0.0000000000000000,    20.8308649400000014,     0.0000000000000000 ] # b
- [    -4.2443158600000004,     0.0000000000000000,    12.9079247600000002 ] # c
points:
- symbol: Pr # 1
  coordinates: [  0.8096705100000000,  0.7081710100000000,  0.7455355100000000 ]
  mass: 140.907650
- symbol: Pr # 2
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 140.907650
- symbol: Pr # 3
  coordinates: [  0.7048807100000000,  0.5081213200000000,  0.7309486600000000 ]
  mass: 140.907650
- symbol: Pr # 4
  coordinates: [  0.2599999500000000,  0.0919391500000000,  0.2434696000000000 ]
  mass: 140.907650
- symbol: Pr # 5
  coordinates: [  0.9754399200000000,  0.8890414400000000,  0.4763575000000000 ]
  mass: 140.907650
- symbol: Pr # 6
  coordinates: [  0.4995300400000000,  0.3864201700000000,  0.5201844799999999 ]
  mass: 140.907650
- symbol: Pr # 7
  coordinates: [  0.1903294900000000,  0.2918289900000000,  0.2544644900000000 ]
  mass: 140.907650
- symbol: Pr # 8
  coordinates: [  0.7400000500000000,  0.9080608500000000,  0.7565304000000000 ]
  mass: 140.907650
- symbol: Pr # 9
  coordinates: [  0.9817599000000000,  0.7953169900000000,  0.0104100000000000 ]
  mass: 140.907650
- symbol: Pr # 10
  coordinates: [  0.1903294900000000,  0.2081710100000000,  0.7544644900000000 ]
  mass: 140.907650
- symbol: Pr # 11
  coordinates: [  0.7048807100000000,  0.9918786800000000,  0.2309486600000000 ]
  mass: 140.907650
- symbol: Pr # 12
  coordinates: [  0.3054666000000000,  0.7939237800000000,  0.7397349600000001 ]
  mass: 140.907650
- symbol: Pr # 13
  coordinates: [  0.5152749100000000,  0.8113073800000000,  0.5187513400000000 ]
  mass: 140.907650
- symbol: Pr # 14
  coordinates: [  0.4995300400000000,  0.1135798300000000,  0.0201844800000000 ]
  mass: 140.907650
- symbol: Pr # 15
  coordinates: [  0.0182401000000000,  0.2046830100000000,  0.9895900000000000 ]
  mass: 140.907650
- symbol: Pr # 16
  coordinates: [  0.2113109800000000,  0.5874427800000001,  0.7581495100000000 ]
  mass: 140.907650
- symbol: Pr # 17
  coordinates: [  0.5004699600000000,  0.6135798300000000,  0.4798155200000000 ]
  mass: 140.907650
- symbol: Pr # 18
  coordinates: [  0.0245600800000000,  0.1109585600000000,  0.5236425000000000 ]
  mass: 140.907650
- symbol: Pr # 19
  coordinates: [  0.9817599000000000,  0.7046830100000000,  0.5104100000000000 ]
  mass: 140.907650
- symbol: Pr # 20
  coordinates: [  0.4847250900000000,  0.1886926200000000,  0.4812486600000000 ]
  mass: 140.907650
- symbol: Pr # 21
  coordinates: [  0.3054666000000000,  0.7060762200000000,  0.2397349600000000 ]
  mass: 140.907650
- symbol: Pr # 22
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 140.907650
- symbol: Pr # 23
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 140.907650
- symbol: Pr # 24
  coordinates: [  0.7886890200000000,  0.0874427800000000,  0.7418504900000000 ]
  mass: 140.907650
- symbol: Pr # 25
  coordinates: [  0.5004699600000000,  0.8864201700000000,  0.9798155200000001 ]
  mass: 140.907650
- symbol: Pr # 26
  coordinates: [  0.5152749100000000,  0.6886926200000000,  0.0187513400000000 ]
  mass: 140.907650
- symbol: Pr # 27
  coordinates: [  0.6945334000000000,  0.2060762200000000,  0.2602650400000000 ]
  mass: 140.907650
- symbol: Pr # 28
  coordinates: [  0.2951192900000000,  0.4918786800000000,  0.2690513400000000 ]
  mass: 140.907650
- symbol: Pr # 29
  coordinates: [  0.9754399200000000,  0.6109585600000000,  0.9763575000000000 ]
  mass: 140.907650
- symbol: Pr # 30
  coordinates: [  0.2951192900000000,  0.0081213200000000,  0.7690513400000000 ]
  mass: 140.907650
- symbol: Pr # 31
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 140.907650
- symbol: Pr # 32
  coordinates: [  0.8096705100000000,  0.7918289900000000,  0.2455355100000000 ]
  mass: 140.907650
- symbol: Pr # 33
  coordinates: [  0.2113109800000000,  0.9125572199999999,  0.2581495100000000 ]
  mass: 140.907650
- symbol: Pr # 34
  coordinates: [  0.2599999500000000,  0.4080608500000000,  0.7434696000000000 ]
  mass: 140.907650
- symbol: Pr # 35
  coordinates: [  0.0182401000000000,  0.2953169900000000,  0.4895900000000000 ]
  mass: 140.907650
- symbol: Pr # 36
  coordinates: [  0.7886890200000000,  0.4125572200000000,  0.2418504900000000 ]
  mass: 140.907650
- symbol: Pr # 37
  coordinates: [  0.0245600800000000,  0.3890414400000000,  0.0236425000000000 ]
  mass: 140.907650
- symbol: Pr # 38
  coordinates: [  0.7400000500000000,  0.5919391500000000,  0.2565304000000000 ]
  mass: 140.907650
- symbol: Pr # 39
  coordinates: [  0.4847250900000000,  0.3113073800000000,  0.9812486600000000 ]
  mass: 140.907650
- symbol: Pr # 40
  coordinates: [  0.6945334000000000,  0.2939237800000000,  0.7602650399999999 ]
  mass: 140.907650
- symbol: O  # 41
  coordinates: [  0.3250658000000000,  0.2959163000000000,  0.4373940900000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6749342000000000,  0.7959163000000000,  0.0626059100000000 ]
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- symbol: O  # 43
  coordinates: [  0.1058972100000000,  0.5042080799999999,  0.0425711800000000 ]
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- symbol: O  # 44
  coordinates: [  0.7476033100000000,  0.7069098600000000,  0.9123255600000000 ]
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- symbol: O  # 45
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- symbol: O  # 46
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- symbol: O  # 48
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- symbol: O  # 49
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- symbol: O  # 50
  coordinates: [  0.8259590600000000,  0.6014762900000000,  0.4464656800000000 ]
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- symbol: O  # 51
  coordinates: [  0.6115369500000000,  0.5019393300000000,  0.5373229200000000 ]
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- symbol: O  # 52
  coordinates: [  0.2381264300000000,  0.5968700000000000,  0.5759004200000000 ]
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- symbol: O  # 53
  coordinates: [  0.6918899700000000,  0.3997110200000000,  0.0641327600000000 ]
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- symbol: O  # 54
  coordinates: [  0.5449018000000000,  0.4998566800000000,  0.1822468100000000 ]
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- symbol: O  # 55
  coordinates: [  0.5425520200000000,  0.4006507700000000,  0.3453407300000000 ]
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- symbol: O  # 56
  coordinates: [  0.5972763600000000,  0.1007356200000000,  0.2032284400000000 ]
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- symbol: O  # 57
  coordinates: [  0.1806796600000000,  0.8031143700000000,  0.5655168400000000 ]
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- symbol: O  # 58
  coordinates: [  0.6157593000000000,  0.8029849500000000,  0.7025380200000000 ]
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  coordinates: [  0.2523966900000000,  0.2930901400000000,  0.0876744400000000 ]
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  coordinates: [  0.6749342000000000,  0.7040837000000000,  0.5626059100000000 ]
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  coordinates: [  0.8813059800000000,  0.3033301500000000,  0.2990043900000000 ]
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  coordinates: [  0.4550982000000000,  0.9998566800000001,  0.3177531900000000 ]
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  coordinates: [  0.0387533700000000,  0.6968595900000000,  0.3356675400000000 ]
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  coordinates: [  0.0156077100000000,  0.4957583900000000,  0.6792865000000000 ]
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  coordinates: [  0.8841036799999999,  0.8984316300000000,  0.2943923200000000 ]
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  coordinates: [  0.1806796600000000,  0.6968856300000000,  0.0655168400000000 ]
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  coordinates: [  0.7387678800000000,  0.5987769800000000,  0.0781871600000000 ]
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  coordinates: [  0.3081100300000000,  0.8997110200000000,  0.4358672400000000 ]
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  coordinates: [  0.8259590600000000,  0.8985237100000000,  0.9464656800000000 ]
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  coordinates: [  0.9612466300000000,  0.1968595900000000,  0.1643324600000000 ]
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  coordinates: [  0.7387678800000000,  0.9012230200000000,  0.5781871600000000 ]
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  coordinates: [  0.8941027900000000,  0.0042080800000000,  0.4574288200000000 ]
  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
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
- 105
- 106
- 107
- 108
- 109
- 110
- 111
- 112

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.

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