Materials id 622491 / Pb13(Br3O5)2 / C2/c (15)

Phonon band structure

../../_images/mp-622491-band.png

Phonon DOS

../../_images/mp-622491-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-622491-tprops.png

POSCAR.yaml

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

lattice:
- [    16.4210366199999989,     0.0000000000000000,     0.0222296100000000 ] # a
- [     0.0000000000000000,     7.1386475300000001,     0.0000000000000000 ] # b
- [    -3.6072845400000002,     0.0000000000000000,    23.6508814899999997 ] # c
points:
- symbol: Pb # 1
  coordinates: [  0.2331546300000000,  0.3994906600000000,  0.9377658000000000 ]
  mass: 207.200000
- symbol: Pb # 2
  coordinates: [  0.0833549100000000,  0.9253057300000000,  0.1327345600000000 ]
  mass: 207.200000
- symbol: Pb # 3
  coordinates: [  0.1763072000000000,  0.5615441900000000,  0.6502566200000000 ]
  mass: 207.200000
- symbol: Pb # 4
  coordinates: [  0.0000000000000000,  0.2319203800000000,  0.2500000000000000 ]
  mass: 207.200000
- symbol: Pb # 5
  coordinates: [  0.0833549100000000,  0.0746942700000000,  0.6327345599999999 ]
  mass: 207.200000
- symbol: Pb # 6
  coordinates: [  0.3956872100000000,  0.7157049599999999,  0.7087494100000000 ]
  mass: 207.200000
- symbol: Pb # 7
  coordinates: [  0.0475248900000000,  0.2437200100000000,  0.0112218900000000 ]
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- symbol: Pb # 8
  coordinates: [  0.4166450900000000,  0.5746942700000000,  0.8672654400000001 ]
  mass: 207.200000
- symbol: Pb # 9
  coordinates: [  0.3655244900000000,  0.5817297500000000,  0.0826642900000000 ]
  mass: 207.200000
- symbol: Pb # 10
  coordinates: [  0.1043127900000000,  0.7842950400000001,  0.2912505900000000 ]
  mass: 207.200000
- symbol: Pb # 11
  coordinates: [  0.3236928000000000,  0.9384558100000000,  0.3497433800000000 ]
  mass: 207.200000
- symbol: Pb # 12
  coordinates: [  0.1763072000000000,  0.4384558100000000,  0.1502566200000000 ]
  mass: 207.200000
- symbol: Pb # 13
  coordinates: [  0.2331546300000000,  0.6005093400000000,  0.4377658000000000 ]
  mass: 207.200000
- symbol: Pb # 14
  coordinates: [  0.1043127900000000,  0.2157049600000000,  0.7912505900000000 ]
  mass: 207.200000
- symbol: Pb # 15
  coordinates: [  0.3956872100000000,  0.2842950400000000,  0.2087494100000000 ]
  mass: 207.200000
- symbol: Pb # 16
  coordinates: [  0.4524751100000000,  0.2562799900000000,  0.9887781100000000 ]
  mass: 207.200000
- symbol: Pb # 17
  coordinates: [  0.1344755100000000,  0.9182702500000000,  0.9173357100000000 ]
  mass: 207.200000
- symbol: Pb # 18
  coordinates: [  0.5000000000000000,  0.2680796200000000,  0.7500000000000000 ]
  mass: 207.200000
- symbol: Pb # 19
  coordinates: [  0.2668453700000000,  0.1005093400000000,  0.0622342000000000 ]
  mass: 207.200000
- symbol: Pb # 20
  coordinates: [  0.4166450900000000,  0.4253057300000000,  0.3672654400000000 ]
  mass: 207.200000
- symbol: Pb # 21
  coordinates: [  0.0475248900000000,  0.7562799900000000,  0.5112218900000000 ]
  mass: 207.200000
- symbol: Pb # 22
  coordinates: [  0.4524751100000000,  0.7437200100000000,  0.4887781100000000 ]
  mass: 207.200000
- symbol: Pb # 23
  coordinates: [  0.1344755100000000,  0.0817297500000000,  0.4173357100000000 ]
  mass: 207.200000
- symbol: Pb # 24
  coordinates: [  0.3236928000000000,  0.0615441900000000,  0.8497433800000000 ]
  mass: 207.200000
- symbol: Pb # 25
  coordinates: [  0.3655244900000000,  0.4182702500000000,  0.5826642900000000 ]
  mass: 207.200000
- symbol: Pb # 26
  coordinates: [  0.2668453700000000,  0.8994906600000000,  0.5622342000000000 ]
  mass: 207.200000
- symbol: Pb # 27
  coordinates: [  0.7331546300000000,  0.8994906600000000,  0.9377658000000000 ]
  mass: 207.200000
- symbol: Pb # 28
  coordinates: [  0.5833549099999999,  0.4253057300000000,  0.1327345600000000 ]
  mass: 207.200000
- symbol: Pb # 29
  coordinates: [  0.6763072000000000,  0.0615441900000000,  0.6502566200000000 ]
  mass: 207.200000
- symbol: Pb # 30
  coordinates: [  0.5000000000000000,  0.7319203800000000,  0.2500000000000000 ]
  mass: 207.200000
- symbol: Pb # 31
  coordinates: [  0.5833549099999999,  0.5746942700000000,  0.6327345599999999 ]
  mass: 207.200000
- symbol: Pb # 32
  coordinates: [  0.8956872100000000,  0.2157049600000000,  0.7087494100000000 ]
  mass: 207.200000
- symbol: Pb # 33
  coordinates: [  0.5475248900000000,  0.7437200100000000,  0.0112218900000000 ]
  mass: 207.200000
- symbol: Pb # 34
  coordinates: [  0.9166450900000001,  0.0746942700000000,  0.8672654400000001 ]
  mass: 207.200000
- symbol: Pb # 35
  coordinates: [  0.8655244900000000,  0.0817297500000000,  0.0826642900000000 ]
  mass: 207.200000
- symbol: Pb # 36
  coordinates: [  0.6043127900000000,  0.2842950400000000,  0.2912505900000000 ]
  mass: 207.200000
- symbol: Pb # 37
  coordinates: [  0.8236928000000000,  0.4384558100000000,  0.3497433800000000 ]
  mass: 207.200000
- symbol: Pb # 38
  coordinates: [  0.6763072000000000,  0.9384558100000000,  0.1502566200000000 ]
  mass: 207.200000
- symbol: Pb # 39
  coordinates: [  0.7331546300000000,  0.1005093400000000,  0.4377658000000000 ]
  mass: 207.200000
- symbol: Pb # 40
  coordinates: [  0.6043127900000000,  0.7157049599999999,  0.7912505900000000 ]
  mass: 207.200000
- symbol: Pb # 41
  coordinates: [  0.8956872100000000,  0.7842950400000001,  0.2087494100000000 ]
  mass: 207.200000
- symbol: Pb # 42
  coordinates: [  0.9524751100000000,  0.7562799900000000,  0.9887781100000000 ]
  mass: 207.200000
- symbol: Pb # 43
  coordinates: [  0.6344755100000000,  0.4182702500000000,  0.9173357100000000 ]
  mass: 207.200000
- symbol: Pb # 44
  coordinates: [  0.0000000000000000,  0.7680796200000000,  0.7500000000000000 ]
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- symbol: Pb # 45
  coordinates: [  0.7668453700000000,  0.6005093400000000,  0.0622342000000000 ]
  mass: 207.200000
- symbol: Pb # 46
  coordinates: [  0.9166450900000001,  0.9253057300000000,  0.3672654400000000 ]
  mass: 207.200000
- symbol: Pb # 47
  coordinates: [  0.5475248900000000,  0.2562799900000000,  0.5112218900000000 ]
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- symbol: Pb # 48
  coordinates: [  0.9524751100000000,  0.2437200100000000,  0.4887781100000000 ]
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- symbol: Pb # 49
  coordinates: [  0.6344755100000000,  0.5817297500000000,  0.4173357100000000 ]
  mass: 207.200000
- symbol: Pb # 50
  coordinates: [  0.8236928000000000,  0.5615441900000000,  0.8497433800000000 ]
  mass: 207.200000
- symbol: Pb # 51
  coordinates: [  0.8655244900000000,  0.9182702500000000,  0.5826642900000000 ]
  mass: 207.200000
- symbol: Pb # 52
  coordinates: [  0.7668453700000000,  0.3994906600000000,  0.5622342000000000 ]
  mass: 207.200000
- symbol: Br # 53
  coordinates: [  0.4700017600000000,  0.0261005200000000,  0.1324129900000000 ]
  mass: 79.904000
- symbol: Br # 54
  coordinates: [  0.1856241100000000,  0.1720317400000000,  0.2515162600000000 ]
  mass: 79.904000
- symbol: Br # 55
  coordinates: [  0.0299982400000000,  0.5261005200000000,  0.3675870100000000 ]
  mass: 79.904000
- symbol: Br # 56
  coordinates: [  0.1856241100000000,  0.8279682600000000,  0.7515162600000000 ]
  mass: 79.904000
- symbol: Br # 57
  coordinates: [  0.4700017600000000,  0.9738994800000000,  0.6324129900000000 ]
  mass: 79.904000
- symbol: Br # 58
  coordinates: [  0.3387896800000000,  0.8377920100000000,  0.9599282099999999 ]
  mass: 79.904000
- symbol: Br # 59
  coordinates: [  0.3387896800000000,  0.1622079900000000,  0.4599282100000000 ]
  mass: 79.904000
- symbol: Br # 60
  coordinates: [  0.1612103200000000,  0.3377920100000000,  0.5400717900000001 ]
  mass: 79.904000
- symbol: Br # 61
  coordinates: [  0.1612103200000000,  0.6622079900000000,  0.0400717900000000 ]
  mass: 79.904000
- symbol: Br # 62
  coordinates: [  0.0299982400000000,  0.4738994800000000,  0.8675870100000000 ]
  mass: 79.904000
- symbol: Br # 63
  coordinates: [  0.3143758900000000,  0.6720317400000000,  0.2484837400000000 ]
  mass: 79.904000
- symbol: Br # 64
  coordinates: [  0.3143758900000000,  0.3279682600000000,  0.7484837400000000 ]
  mass: 79.904000
- symbol: Br # 65
  coordinates: [  0.9700017600000000,  0.5261005200000000,  0.1324129900000000 ]
  mass: 79.904000
- symbol: Br # 66
  coordinates: [  0.6856241100000000,  0.6720317400000000,  0.2515162600000000 ]
  mass: 79.904000
- symbol: Br # 67
  coordinates: [  0.5299982400000000,  0.0261005200000000,  0.3675870100000000 ]
  mass: 79.904000
- symbol: Br # 68
  coordinates: [  0.6856241100000000,  0.3279682600000000,  0.7515162600000000 ]
  mass: 79.904000
- symbol: Br # 69
  coordinates: [  0.9700017600000000,  0.4738994800000000,  0.6324129900000000 ]
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- symbol: Br # 70
  coordinates: [  0.8387896800000000,  0.3377920100000000,  0.9599282099999999 ]
  mass: 79.904000
- symbol: Br # 71
  coordinates: [  0.8387896800000000,  0.6622079900000000,  0.4599282100000000 ]
  mass: 79.904000
- symbol: Br # 72
  coordinates: [  0.6612103200000000,  0.8377920100000000,  0.5400717900000001 ]
  mass: 79.904000
- symbol: Br # 73
  coordinates: [  0.6612103200000000,  0.1622079900000000,  0.0400717900000000 ]
  mass: 79.904000
- symbol: Br # 74
  coordinates: [  0.5299982400000000,  0.9738994800000000,  0.8675870100000000 ]
  mass: 79.904000
- symbol: Br # 75
  coordinates: [  0.8143758900000000,  0.1720317400000000,  0.2484837400000000 ]
  mass: 79.904000
- symbol: Br # 76
  coordinates: [  0.8143758900000000,  0.8279682600000000,  0.7484837400000000 ]
  mass: 79.904000
- symbol: O  # 77
  coordinates: [  0.3282580500000000,  0.6550213300000000,  0.5184686600000000 ]
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- symbol: O  # 81
  coordinates: [  0.1952284400000000,  0.8519244300000000,  0.3647367100000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.0239775900000000,  0.9907953700000000,  0.8174176300000000 ]
  mass: 15.999400
- symbol: O  # 83
  coordinates: [  0.4906582900000000,  0.5090266400000000,  0.5582865200000000 ]
  mass: 15.999400
- symbol: O  # 84
  coordinates: [  0.4760224100000000,  0.4907953700000000,  0.6825823700000000 ]
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  coordinates: [  0.1413700700000000,  0.8116236200000000,  0.5982752099999999 ]
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  coordinates: [  0.3047715600000000,  0.3519244300000000,  0.1352632900000000 ]
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- symbol: O  # 87
  coordinates: [  0.1952284400000000,  0.1480755700000000,  0.8647367100000000 ]
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- symbol: O  # 88
  coordinates: [  0.3586299300000000,  0.3116236200000000,  0.9017247900000001 ]
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- symbol: O  # 89
  coordinates: [  0.3282580500000000,  0.3449786700000000,  0.0184686600000000 ]
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- symbol: O  # 90
  coordinates: [  0.4760224100000000,  0.5092046300000000,  0.1825823700000000 ]
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  coordinates: [  0.1717419500000000,  0.1550213300000000,  0.9815313400000000 ]
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- symbol: O  # 92
  coordinates: [  0.3586299300000000,  0.6883763800000000,  0.4017247900000000 ]
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  coordinates: [  0.4906582900000000,  0.4909733600000000,  0.0582865200000000 ]
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  coordinates: [  0.1413700700000000,  0.1883763800000000,  0.0982752100000000 ]
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  coordinates: [  0.8282580500000000,  0.1550213300000000,  0.5184686600000000 ]
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  coordinates: [  0.5239775900000000,  0.5092046300000000,  0.3174176300000000 ]
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  coordinates: [  0.6952284399999999,  0.3519244300000000,  0.3647367100000000 ]
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  coordinates: [  0.5239775900000000,  0.4907953700000000,  0.8174176300000000 ]
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  coordinates: [  0.9906582900000001,  0.0090266400000000,  0.5582865200000000 ]
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  coordinates: [  0.9760224100000000,  0.9907953700000000,  0.6825823700000000 ]
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  coordinates: [  0.6413700700000000,  0.3116236200000000,  0.5982752099999999 ]
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  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
- 113
- 114
- 115
- 116

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