Materials id 31069 / P2Pb8O13 / C2/m (12)

Phonon band structure

../../_images/mp-31069-band.png

Phonon DOS

../../_images/mp-31069-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-31069-tprops.png

POSCAR.yaml

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

lattice:
- [    10.6888349599999994,     0.0000000000000000,    -0.0490920700000000 ] # a
- [     0.0000000000000000,    10.2003066899999997,     0.0000000000000000 ] # b
- [    -2.1150162199999998,     0.0000000000000000,    14.2117335800000006 ] # c
points:
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- symbol: O  # 5
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- symbol: O  # 6
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  coordinates: [  0.9011419800000000,  0.1251655200000000,  0.8647589500000000 ]
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- symbol: O  # 11
  coordinates: [  0.3586619800000000,  0.5000000000000000,  0.0119923800000000 ]
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- symbol: O  # 12
  coordinates: [  0.6413380200000000,  0.5000000000000000,  0.9880076200000000 ]
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- symbol: O  # 13
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  coordinates: [  0.9688023700000000,  0.3582996800000000,  0.7932329100000000 ]
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- symbol: O  # 18
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  coordinates: [  0.0688068000000000,  0.6585256200000000,  0.4348599700000000 ]
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  coordinates: [  0.9311932000000001,  0.6585256200000000,  0.5651400300000000 ]
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  coordinates: [  0.3106655800000000,  0.3567262200000000,  0.1946630300000000 ]
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- symbol: O  # 22
  coordinates: [  0.6893344200000000,  0.3567262200000000,  0.8053369700000000 ]
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- symbol: O  # 23
  coordinates: [  0.6893344200000000,  0.6432737800000000,  0.8053369700000000 ]
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- symbol: O  # 24
  coordinates: [  0.3106655800000000,  0.6432737800000000,  0.1946630300000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0688068000000000,  0.3414743800000000,  0.4348599700000000 ]
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- symbol: O  # 26
  coordinates: [  0.9311932000000001,  0.3414743800000000,  0.5651400300000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4005580700000000,  0.6666884600000000,  0.4377579100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.5994419300000000,  0.6666884600000000,  0.5622420900000000 ]
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- symbol: O  # 29
  coordinates: [  0.5994419300000000,  0.3333115400000000,  0.5622420900000000 ]
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- symbol: O  # 30
  coordinates: [  0.4005580700000000,  0.3333115400000000,  0.4377579100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6977217100000001,  0.0000000000000000,  0.8644028800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3022782900000000,  0.0000000000000000,  0.1355971200000000 ]
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- symbol: O  # 33
  coordinates: [  0.5988580200000000,  0.3748344800000000,  0.1352410500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4011419800000000,  0.3748344800000000,  0.8647589500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4011419800000000,  0.6251655200000000,  0.8647589500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5988580200000000,  0.6251655200000000,  0.1352410500000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8586619800000000,  0.0000000000000000,  0.0119923800000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.1413380200000000,  0.0000000000000000,  0.9880076200000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.5311976300000000,  0.1417003200000000,  0.2067670900000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4688023700000000,  0.1417003200000000,  0.7932329100000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.4688023700000000,  0.8582996800000000,  0.7932329100000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.5311976300000000,  0.8582996800000000,  0.2067670900000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.2741867600000000,  0.0000000000000000,  0.6647146100000000 ]
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- symbol: O  # 44
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- symbol: O  # 45
  coordinates: [  0.5688067999999999,  0.1585256200000000,  0.4348599700000000 ]
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- symbol: O  # 46
  coordinates: [  0.4311932000000000,  0.1585256200000000,  0.5651400300000000 ]
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- symbol: O  # 47
  coordinates: [  0.8106655800000000,  0.8567262200000000,  0.1946630300000000 ]
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- symbol: O  # 48
  coordinates: [  0.1893344200000000,  0.8567262200000000,  0.8053369700000000 ]
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- symbol: O  # 49
  coordinates: [  0.1893344200000000,  0.1432737800000000,  0.8053369700000000 ]
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- symbol: O  # 50
  coordinates: [  0.8106655800000000,  0.1432737800000000,  0.1946630300000000 ]
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  coordinates: [  0.5688067999999999,  0.8414743800000000,  0.4348599700000000 ]
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- symbol: O  # 52
  coordinates: [  0.4311932000000000,  0.8414743800000000,  0.5651400300000000 ]
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- symbol: P  # 53
  coordinates: [  0.0000000000000000,  0.7471262000000000,  0.5000000000000000 ]
  mass: 30.973762
- symbol: P  # 54
  coordinates: [  0.0000000000000000,  0.2528738000000000,  0.5000000000000000 ]
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- symbol: P  # 55
  coordinates: [  0.3418986500000000,  0.5000000000000000,  0.9029494700000000 ]
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- symbol: P  # 56
  coordinates: [  0.6581013500000000,  0.5000000000000000,  0.0970505300000000 ]
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- symbol: P  # 57
  coordinates: [  0.5000000000000000,  0.2471262000000000,  0.5000000000000000 ]
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- symbol: P  # 58
  coordinates: [  0.5000000000000000,  0.7528738000000000,  0.5000000000000000 ]
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  coordinates: [  0.8418986500000000,  0.0000000000000000,  0.9029494700000000 ]
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- symbol: P  # 60
  coordinates: [  0.1581013500000000,  0.0000000000000000,  0.0970505300000000 ]
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- symbol: Pb # 61
  coordinates: [  0.1905166300000000,  0.7401963800000000,  0.2965824000000000 ]
  mass: 207.200000
- symbol: Pb # 62
  coordinates: [  0.8094833700000000,  0.7401963800000000,  0.7034176000000000 ]
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- symbol: Pb # 63
  coordinates: [  0.8094833700000000,  0.2598036200000000,  0.7034176000000000 ]
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- symbol: Pb # 64
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- symbol: Pb # 65
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- symbol: Pb # 66
  coordinates: [  0.9098950700000000,  0.7581876900000000,  0.0904661000000000 ]
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- symbol: Pb # 67
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- symbol: Pb # 68
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- symbol: Pb # 70
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- symbol: Pb # 71
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- symbol: Pb # 72
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- symbol: Pb # 73
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- symbol: Pb # 74
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- symbol: Pb # 75
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- symbol: Pb # 76
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- symbol: Pb # 77
  coordinates: [  0.6905166300000000,  0.2401963800000000,  0.2965824000000000 ]
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  coordinates: [  0.3094833700000000,  0.7598036200000000,  0.7034176000000000 ]
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- symbol: Pb # 80
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- symbol: Pb # 81
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- symbol: Pb # 82
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- symbol: Pb # 83
  coordinates: [  0.4098950700000000,  0.7418123100000000,  0.0904661000000000 ]
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- symbol: Pb # 87
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- symbol: Pb # 90
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- symbol: Pb # 91
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- symbol: Pb # 92
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  mass: 207.200000
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

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