Materials id 530709 / TlW3Br7 / Pnnn (48)

Phonon band structure

../../_images/mp-530709-band.png

Phonon DOS

../../_images/mp-530709-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-530709-tprops.png

POSCAR.yaml

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

lattice:
- [    13.6876591300000001,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.9237349199999993,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.8888528000000004 ] # c
points:
- symbol: Br # 1
  coordinates: [  0.4466608800000000,  0.1341903400000000,  0.7022372099999999 ]
  mass: 79.904000
- symbol: Br # 2
  coordinates: [  0.5533391200000000,  0.8658096600000000,  0.7022372099999999 ]
  mass: 79.904000
- symbol: Br # 3
  coordinates: [  0.9501858399999999,  0.1541512500000000,  0.6752249500000000 ]
  mass: 79.904000
- symbol: Br # 4
  coordinates: [  0.0498141600000000,  0.8458487500000000,  0.6752249500000000 ]
  mass: 79.904000
- symbol: Br # 5
  coordinates: [  0.1756747700000000,  0.5459786100000000,  0.6489627500000000 ]
  mass: 79.904000
- symbol: Br # 6
  coordinates: [  0.8243252300000000,  0.4540213900000000,  0.6489627500000000 ]
  mass: 79.904000
- symbol: Br # 7
  coordinates: [  0.1966417400000000,  0.0548171700000000,  0.6404906000000000 ]
  mass: 79.904000
- symbol: Br # 8
  coordinates: [  0.8033582600000000,  0.9451828300000000,  0.6404906000000000 ]
  mass: 79.904000
- symbol: Br # 9
  coordinates: [  0.3862196200000000,  0.3797897000000000,  0.6145114300000000 ]
  mass: 79.904000
- symbol: Br # 10
  coordinates: [  0.6137803800000000,  0.6202103000000000,  0.6145114300000000 ]
  mass: 79.904000
- symbol: Br # 11
  coordinates: [  0.8642450100000000,  0.7029325199999999,  0.5542217900000000 ]
  mass: 79.904000
- symbol: Br # 12
  coordinates: [  0.1357549900000000,  0.2970674800000000,  0.5542217900000000 ]
  mass: 79.904000
- symbol: Br # 13
  coordinates: [  0.6528800299999999,  0.1697645900000000,  0.5462981200000000 ]
  mass: 79.904000
- symbol: Br # 14
  coordinates: [  0.3471199700000000,  0.8302354100000000,  0.5462981200000000 ]
  mass: 79.904000
- symbol: Br # 15
  coordinates: [  0.3471199700000000,  0.1697645900000000,  0.4537018800000000 ]
  mass: 79.904000
- symbol: Br # 16
  coordinates: [  0.6528800299999999,  0.8302354100000000,  0.4537018800000000 ]
  mass: 79.904000
- symbol: Br # 17
  coordinates: [  0.1357549900000000,  0.7029325199999999,  0.4457782100000000 ]
  mass: 79.904000
- symbol: Br # 18
  coordinates: [  0.8642450100000000,  0.2970674800000000,  0.4457782100000000 ]
  mass: 79.904000
- symbol: Br # 19
  coordinates: [  0.3862196200000000,  0.6202103000000000,  0.3854885700000000 ]
  mass: 79.904000
- symbol: Br # 20
  coordinates: [  0.6137803800000000,  0.3797897000000000,  0.3854885700000000 ]
  mass: 79.904000
- symbol: Br # 21
  coordinates: [  0.8033582600000000,  0.0548171700000000,  0.3595094000000000 ]
  mass: 79.904000
- symbol: Br # 22
  coordinates: [  0.1966417400000000,  0.9451828300000000,  0.3595094000000000 ]
  mass: 79.904000
- symbol: Br # 23
  coordinates: [  0.8243252300000000,  0.5459786100000000,  0.3510372500000000 ]
  mass: 79.904000
- symbol: Br # 24
  coordinates: [  0.1756747700000000,  0.4540213900000000,  0.3510372500000000 ]
  mass: 79.904000
- symbol: Br # 25
  coordinates: [  0.0498141600000000,  0.1541512500000000,  0.3247750500000000 ]
  mass: 79.904000
- symbol: Br # 26
  coordinates: [  0.9501858399999999,  0.8458487500000000,  0.3247750500000000 ]
  mass: 79.904000
- symbol: Br # 27
  coordinates: [  0.5533391200000000,  0.1341903400000000,  0.2977627900000000 ]
  mass: 79.904000
- symbol: Br # 28
  coordinates: [  0.4466608800000000,  0.8658096600000000,  0.2977627900000000 ]
  mass: 79.904000
- symbol: Br # 29
  coordinates: [  0.0533391200000000,  0.6341903400000000,  0.2022372100000000 ]
  mass: 79.904000
- symbol: Br # 30
  coordinates: [  0.9466608800000000,  0.3658096600000000,  0.2022372100000000 ]
  mass: 79.904000
- symbol: Br # 31
  coordinates: [  0.5498141600000001,  0.6541512500000000,  0.1752249500000000 ]
  mass: 79.904000
- symbol: Br # 32
  coordinates: [  0.4501858400000000,  0.3458487500000000,  0.1752249500000000 ]
  mass: 79.904000
- symbol: Br # 33
  coordinates: [  0.3243252300000000,  0.0459786100000000,  0.1489627500000000 ]
  mass: 79.904000
- symbol: Br # 34
  coordinates: [  0.6756747700000000,  0.9540213900000000,  0.1489627500000000 ]
  mass: 79.904000
- symbol: Br # 35
  coordinates: [  0.3033582600000000,  0.5548171700000000,  0.1404906000000000 ]
  mass: 79.904000
- symbol: Br # 36
  coordinates: [  0.6966417400000000,  0.4451828300000000,  0.1404906000000000 ]
  mass: 79.904000
- symbol: Br # 37
  coordinates: [  0.8862196200000000,  0.1202103000000000,  0.1145114300000000 ]
  mass: 79.904000
- symbol: Br # 38
  coordinates: [  0.1137803800000000,  0.8797897000000000,  0.1145114300000000 ]
  mass: 79.904000
- symbol: Br # 39
  coordinates: [  0.6357549900000000,  0.2029325200000000,  0.0542217900000000 ]
  mass: 79.904000
- symbol: Br # 40
  coordinates: [  0.3642450100000000,  0.7970674800000001,  0.0542217900000000 ]
  mass: 79.904000
- symbol: Br # 41
  coordinates: [  0.8471199700000001,  0.6697645900000000,  0.0462981200000000 ]
  mass: 79.904000
- symbol: Br # 42
  coordinates: [  0.1528800300000000,  0.3302354100000000,  0.0462981200000000 ]
  mass: 79.904000
- symbol: Br # 43
  coordinates: [  0.1528800300000000,  0.6697645900000000,  0.9537018800000000 ]
  mass: 79.904000
- symbol: Br # 44
  coordinates: [  0.8471199700000001,  0.3302354100000000,  0.9537018800000000 ]
  mass: 79.904000
- symbol: Br # 45
  coordinates: [  0.3642450100000000,  0.2029325200000000,  0.9457782100000000 ]
  mass: 79.904000
- symbol: Br # 46
  coordinates: [  0.6357549900000000,  0.7970674800000001,  0.9457782100000000 ]
  mass: 79.904000
- symbol: Br # 47
  coordinates: [  0.8862196200000000,  0.8797897000000000,  0.8854885700000000 ]
  mass: 79.904000
- symbol: Br # 48
  coordinates: [  0.1137803800000000,  0.1202103000000000,  0.8854885700000000 ]
  mass: 79.904000
- symbol: Br # 49
  coordinates: [  0.6966417400000000,  0.5548171700000000,  0.8595094000000000 ]
  mass: 79.904000
- symbol: Br # 50
  coordinates: [  0.3033582600000000,  0.4451828300000000,  0.8595094000000000 ]
  mass: 79.904000
- symbol: Br # 51
  coordinates: [  0.6756747700000000,  0.0459786100000000,  0.8510372500000000 ]
  mass: 79.904000
- symbol: Br # 52
  coordinates: [  0.3243252300000000,  0.9540213900000000,  0.8510372500000000 ]
  mass: 79.904000
- symbol: Br # 53
  coordinates: [  0.4501858400000000,  0.6541512500000000,  0.8247750500000000 ]
  mass: 79.904000
- symbol: Br # 54
  coordinates: [  0.5498141600000001,  0.3458487500000000,  0.8247750500000000 ]
  mass: 79.904000
- symbol: Br # 55
  coordinates: [  0.9466608800000000,  0.6341903400000000,  0.7977627900000001 ]
  mass: 79.904000
- symbol: Br # 56
  coordinates: [  0.0533391200000000,  0.3658096600000000,  0.7977627900000001 ]
  mass: 79.904000
- symbol: Tl # 57
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 204.383300
- symbol: Tl # 58
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 204.383300
- symbol: Tl # 59
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 204.383300
- symbol: Tl # 60
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 204.383300
- symbol: Tl # 61
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 204.383300
- symbol: Tl # 62
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 204.383300
- symbol: Tl # 63
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 204.383300
- symbol: Tl # 64
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 204.383300
- symbol: W  # 65
  coordinates: [  0.1239448300000000,  0.2091252600000000,  0.7197002200000000 ]
  mass: 183.840000
- symbol: W  # 66
  coordinates: [  0.8760551700000000,  0.7908747400000000,  0.7197002200000000 ]
  mass: 183.840000
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  coordinates: [  0.2198199500000000,  0.3730088100000000,  0.7067509500000000 ]
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- symbol: W  # 68
  coordinates: [  0.7801800500000000,  0.6269911900000000,  0.7067509500000000 ]
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- symbol: W  # 69
  coordinates: [  0.2916309400000000,  0.2166465800000000,  0.6270379600000000 ]
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  coordinates: [  0.7083690600000000,  0.2166465800000000,  0.3729620400000000 ]
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- symbol: W  # 73
  coordinates: [  0.7801800500000000,  0.3730088100000000,  0.2932490500000000 ]
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  coordinates: [  0.2198199500000000,  0.6269911900000000,  0.2932490500000000 ]
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  coordinates: [  0.8760551700000000,  0.2091252600000000,  0.2802997800000000 ]
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  coordinates: [  0.1239448300000000,  0.7908747400000000,  0.2802997800000000 ]
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- symbol: W  # 78
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- symbol: W  # 79
  coordinates: [  0.2801800500000000,  0.8730088100000000,  0.2067509500000000 ]
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- symbol: W  # 80
  coordinates: [  0.7198199500000000,  0.1269911900000000,  0.2067509500000000 ]
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  coordinates: [  0.7916309400000000,  0.2833534200000000,  0.1270379600000000 ]
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- symbol: W  # 82
  coordinates: [  0.2083690600000000,  0.7166465800000000,  0.1270379600000000 ]
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- symbol: W  # 83
  coordinates: [  0.7916309400000000,  0.7166465800000000,  0.8729620400000000 ]
  mass: 183.840000
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  coordinates: [  0.2083690600000000,  0.2833534200000000,  0.8729620400000000 ]
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  coordinates: [  0.2801800500000000,  0.1269911900000000,  0.7932490500000000 ]
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- symbol: W  # 87
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- symbol: W  # 88
  coordinates: [  0.3760551700000000,  0.2908747400000000,  0.7802997800000000 ]
  mass: 183.840000
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

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