Materials id 22737 / Sb8(PbS5)3 / C2/c (15)

Phonon band structure

../../_images/mp-22737-band.png

Phonon DOS

../../_images/mp-22737-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-22737-tprops.png

POSCAR.yaml

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

lattice:
- [    13.3177319900000004,     0.0000000000000000,     0.1388207300000000 ] # a
- [     0.0000000000000000,    11.4754804099999994,     0.0000000000000000 ] # b
- [    -1.6327381299999999,     0.0000000000000000,    16.9644125800000012 ] # c
points:
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  coordinates: [  0.2737938700000000,  0.3251103800000000,  0.6595865500000000 ]
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  coordinates: [  0.7262061300000000,  0.3251103800000000,  0.8404134500000000 ]
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  coordinates: [  0.2382091100000000,  0.5322214400000000,  0.9652807300000000 ]
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  coordinates: [  0.7617908900000000,  0.5322214400000000,  0.5347192700000000 ]
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  coordinates: [  0.7617908900000000,  0.4677785600000000,  0.0347192700000000 ]
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  coordinates: [  0.2382091100000000,  0.4677785600000000,  0.4652807300000000 ]
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  coordinates: [  0.1439241800000000,  0.5455685500000000,  0.7438815600000001 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.8560758200000000,  0.5455685500000000,  0.7561184399999999 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.8560758200000000,  0.4544314500000000,  0.2561184400000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.1439241800000000,  0.4544314500000000,  0.2438815600000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.5000000000000000,  0.6827781200000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.5000000000000000,  0.3172218800000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.4329346300000000,  0.3671561200000000,  0.3369224800000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.5670653700000000,  0.3671561200000000,  0.1630775200000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.5670653700000000,  0.6328438800000000,  0.6630775200000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.4329346300000000,  0.6328438800000000,  0.8369224800000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.5308687900000000,  0.6393948000000000,  0.0389626800000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.4691312100000000,  0.6393948000000000,  0.4610373200000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.4691312100000000,  0.3606052000000000,  0.9610373200000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.5308687900000000,  0.3606052000000000,  0.5389626800000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.3110207200000000,  0.2578405500000000,  0.1006758400000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.6889792800000000,  0.2578405500000000,  0.3993241600000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.6889792800000000,  0.7421594500000001,  0.8993241600000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.3110207200000000,  0.7421594500000001,  0.6006758400000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.4731123700000000,  0.0776897500000000,  0.4150746300000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.5268876300000001,  0.0776897500000000,  0.0849253700000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.5268876300000001,  0.9223102500000000,  0.5849253700000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.4731123700000000,  0.9223102500000000,  0.9150746300000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.2262061300000000,  0.1748896200000000,  0.3404134500000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.7737938700000000,  0.1748896200000000,  0.1595865500000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.7737938700000000,  0.8251103800000000,  0.6595865500000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.2262061300000000,  0.8251103800000000,  0.8404134500000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.7382091100000000,  0.0322214400000000,  0.9652807300000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.2617908900000000,  0.0322214400000000,  0.5347192700000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.2617908900000000,  0.9677785600000000,  0.0347192700000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.7382091100000000,  0.9677785600000000,  0.4652807300000000 ]
  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.6439241800000000,  0.0455685500000000,  0.7438815600000001 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.3560758200000000,  0.0455685500000000,  0.7561184399999999 ]
  mass: 32.065000
- symbol: S  # 59
  coordinates: [  0.3560758200000000,  0.9544314500000000,  0.2561184400000000 ]
  mass: 32.065000
- symbol: S  # 60
  coordinates: [  0.6439241800000000,  0.9544314500000000,  0.2438815600000000 ]
  mass: 32.065000
- symbol: Sb # 61
  coordinates: [  0.4090856800000000,  0.4535889200000000,  0.0791578200000000 ]
  mass: 121.760000
- symbol: Sb # 62
  coordinates: [  0.5909143200000000,  0.4535889200000000,  0.4208421800000000 ]
  mass: 121.760000
- symbol: Sb # 63
  coordinates: [  0.5909143200000000,  0.5464110800000000,  0.9208421800000000 ]
  mass: 121.760000
- symbol: Sb # 64
  coordinates: [  0.4090856800000000,  0.5464110800000000,  0.5791578200000000 ]
  mass: 121.760000
- symbol: Sb # 65
  coordinates: [  0.8611841200000000,  0.7467398400000000,  0.4415564100000000 ]
  mass: 121.760000
- symbol: Sb # 66
  coordinates: [  0.1388158800000000,  0.7467398400000000,  0.0584435900000000 ]
  mass: 121.760000
- symbol: Sb # 67
  coordinates: [  0.1388158800000000,  0.2532601600000000,  0.5584435900000000 ]
  mass: 121.760000
- symbol: Sb # 68
  coordinates: [  0.8611841200000000,  0.2532601600000000,  0.9415564100000000 ]
  mass: 121.760000
- symbol: Sb # 69
  coordinates: [  0.1298923400000000,  0.3658907200000000,  0.0080229800000000 ]
  mass: 121.760000
- symbol: Sb # 70
  coordinates: [  0.8701076599999999,  0.3658907200000000,  0.4919770200000000 ]
  mass: 121.760000
- symbol: Sb # 71
  coordinates: [  0.8701076599999999,  0.6341092800000000,  0.9919770200000000 ]
  mass: 121.760000
- symbol: Sb # 72
  coordinates: [  0.1298923400000000,  0.6341092800000000,  0.5080229800000000 ]
  mass: 121.760000
- symbol: Sb # 73
  coordinates: [  0.0917572200000000,  0.3241387600000000,  0.3454078800000000 ]
  mass: 121.760000
- symbol: Sb # 74
  coordinates: [  0.9082427800000000,  0.3241387600000000,  0.1545921200000000 ]
  mass: 121.760000
- symbol: Sb # 75
  coordinates: [  0.9082427800000000,  0.6758612400000000,  0.6545921200000000 ]
  mass: 121.760000
- symbol: Sb # 76
  coordinates: [  0.0917572200000000,  0.6758612400000000,  0.8454078800000000 ]
  mass: 121.760000
- symbol: Sb # 77
  coordinates: [  0.9090856800000000,  0.9535889200000000,  0.0791578200000000 ]
  mass: 121.760000
- symbol: Sb # 78
  coordinates: [  0.0909143200000000,  0.9535889200000000,  0.4208421800000000 ]
  mass: 121.760000
- symbol: Sb # 79
  coordinates: [  0.0909143200000000,  0.0464110800000000,  0.9208421800000000 ]
  mass: 121.760000
- symbol: Sb # 80
  coordinates: [  0.9090856800000000,  0.0464110800000000,  0.5791578200000000 ]
  mass: 121.760000
- symbol: Sb # 81
  coordinates: [  0.3611841200000000,  0.2467398400000000,  0.4415564100000000 ]
  mass: 121.760000
- symbol: Sb # 82
  coordinates: [  0.6388158800000000,  0.2467398400000000,  0.0584435900000000 ]
  mass: 121.760000
- symbol: Sb # 83
  coordinates: [  0.6388158800000000,  0.7532601600000000,  0.5584435900000000 ]
  mass: 121.760000
- symbol: Sb # 84
  coordinates: [  0.3611841200000000,  0.7532601600000000,  0.9415564100000000 ]
  mass: 121.760000
- symbol: Sb # 85
  coordinates: [  0.6298923400000001,  0.8658907200000000,  0.0080229800000000 ]
  mass: 121.760000
- symbol: Sb # 86
  coordinates: [  0.3701076600000000,  0.8658907200000000,  0.4919770200000000 ]
  mass: 121.760000
- symbol: Sb # 87
  coordinates: [  0.3701076600000000,  0.1341092800000000,  0.9919770200000000 ]
  mass: 121.760000
- symbol: Sb # 88
  coordinates: [  0.6298923400000001,  0.1341092800000000,  0.5080229800000000 ]
  mass: 121.760000
- symbol: Sb # 89
  coordinates: [  0.5917572200000000,  0.8241387600000000,  0.3454078800000000 ]
  mass: 121.760000
- symbol: Sb # 90
  coordinates: [  0.4082427800000000,  0.8241387600000000,  0.1545921200000000 ]
  mass: 121.760000
- symbol: Sb # 91
  coordinates: [  0.4082427800000000,  0.1758612400000000,  0.6545921200000000 ]
  mass: 121.760000
- symbol: Sb # 92
  coordinates: [  0.5917572200000000,  0.1758612400000000,  0.8454078800000000 ]
  mass: 121.760000
- symbol: Pb # 93
  coordinates: [  0.6899017700000000,  0.5743935100000001,  0.1700902400000000 ]
  mass: 207.200000
- symbol: Pb # 94
  coordinates: [  0.3100982300000000,  0.5743935100000001,  0.3299097600000000 ]
  mass: 207.200000
- symbol: Pb # 95
  coordinates: [  0.3100982300000000,  0.4256064900000000,  0.8299097600000001 ]
  mass: 207.200000
- symbol: Pb # 96
  coordinates: [  0.6899017700000000,  0.4256064900000000,  0.6700902399999999 ]
  mass: 207.200000
- symbol: Pb # 97
  coordinates: [  0.0000000000000000,  0.6348284400000000,  0.2500000000000000 ]
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- symbol: Pb # 98
  coordinates: [  0.0000000000000000,  0.3651715600000000,  0.7500000000000000 ]
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- symbol: Pb # 99
  coordinates: [  0.1899017700000000,  0.0743935100000000,  0.1700902400000000 ]
  mass: 207.200000
- symbol: Pb # 100
  coordinates: [  0.8100982300000000,  0.0743935100000000,  0.3299097600000000 ]
  mass: 207.200000
- symbol: Pb # 101
  coordinates: [  0.8100982300000000,  0.9256064899999999,  0.8299097600000001 ]
  mass: 207.200000
- symbol: Pb # 102
  coordinates: [  0.1899017700000000,  0.9256064899999999,  0.6700902399999999 ]
  mass: 207.200000
- symbol: Pb # 103
  coordinates: [  0.5000000000000000,  0.1348284400000000,  0.2500000000000000 ]
  mass: 207.200000
- symbol: Pb # 104
  coordinates: [  0.5000000000000000,  0.8651715600000000,  0.7500000000000000 ]
  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
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104

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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