Materials id 616190 / Tl2(ReSe2)3 / C2/c (15)

Phonon band structure

../../_images/mp-616190-band.png

Phonon DOS

../../_images/mp-616190-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-616190-tprops.png

POSCAR.yaml

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

lattice:
- [    17.1641226200000006,     0.0000000000000000,    -0.0620922800000000 ] # a
- [     0.0000000000000000,     9.8626768100000000,     0.0000000000000000 ] # b
- [    -0.1653365400000000,     0.0000000000000000,    12.1626780500000002 ] # c
points:
- symbol: Tl # 1
  coordinates: [  0.3970389500000000,  0.2534059700000000,  0.5133160200000000 ]
  mass: 204.383300
- symbol: Tl # 2
  coordinates: [  0.5000000000000000,  0.7175279600000000,  0.7500000000000000 ]
  mass: 204.383300
- symbol: Tl # 3
  coordinates: [  0.1029610500000000,  0.7534059700000000,  0.9866839800000000 ]
  mass: 204.383300
- symbol: Tl # 4
  coordinates: [  0.5000000000000000,  0.2824720400000000,  0.2500000000000000 ]
  mass: 204.383300
- symbol: Tl # 5
  coordinates: [  0.5000000000000000,  0.0967220200000000,  0.7500000000000000 ]
  mass: 204.383300
- symbol: Tl # 6
  coordinates: [  0.3970389500000000,  0.7465940300000000,  0.0133160200000000 ]
  mass: 204.383300
- symbol: Tl # 7
  coordinates: [  0.1029610500000000,  0.2465940300000000,  0.4866839800000000 ]
  mass: 204.383300
- symbol: Tl # 8
  coordinates: [  0.5000000000000000,  0.9032779800000000,  0.2500000000000000 ]
  mass: 204.383300
- symbol: Tl # 9
  coordinates: [  0.8970389500000000,  0.7534059700000000,  0.5133160200000000 ]
  mass: 204.383300
- symbol: Tl # 10
  coordinates: [  0.0000000000000000,  0.2175279600000000,  0.7500000000000000 ]
  mass: 204.383300
- symbol: Tl # 11
  coordinates: [  0.6029610500000000,  0.2534059700000000,  0.9866839800000000 ]
  mass: 204.383300
- symbol: Tl # 12
  coordinates: [  0.0000000000000000,  0.7824720400000000,  0.2500000000000000 ]
  mass: 204.383300
- symbol: Tl # 13
  coordinates: [  0.0000000000000000,  0.5967220200000000,  0.7500000000000000 ]
  mass: 204.383300
- symbol: Tl # 14
  coordinates: [  0.8970389500000000,  0.2465940300000000,  0.0133160200000000 ]
  mass: 204.383300
- symbol: Tl # 15
  coordinates: [  0.6029610500000000,  0.7465940300000000,  0.4866839800000000 ]
  mass: 204.383300
- symbol: Tl # 16
  coordinates: [  0.0000000000000000,  0.4032779800000000,  0.2500000000000000 ]
  mass: 204.383300
- symbol: Re # 17
  coordinates: [  0.2948045500000000,  0.1774348800000000,  0.1285067200000000 ]
  mass: 186.207000
- symbol: Re # 18
  coordinates: [  0.2089704500000000,  0.6065767100000000,  0.5815471400000000 ]
  mass: 186.207000
- symbol: Re # 19
  coordinates: [  0.1601861500000000,  0.8495080800000000,  0.5244796200000000 ]
  mass: 186.207000
- symbol: Re # 20
  coordinates: [  0.1601861500000000,  0.1504919200000000,  0.0244796200000000 ]
  mass: 186.207000
- symbol: Re # 21
  coordinates: [  0.3398138500000000,  0.6504919200000000,  0.4755203800000000 ]
  mass: 186.207000
- symbol: Re # 22
  coordinates: [  0.2051954500000000,  0.3225651200000000,  0.8714932800000000 ]
  mass: 186.207000
- symbol: Re # 23
  coordinates: [  0.2089704500000000,  0.3934232900000000,  0.0815471400000000 ]
  mass: 186.207000
- symbol: Re # 24
  coordinates: [  0.3398138500000000,  0.3495080800000000,  0.9755203800000000 ]
  mass: 186.207000
- symbol: Re # 25
  coordinates: [  0.2910295500000000,  0.1065767100000000,  0.9184528600000000 ]
  mass: 186.207000
- symbol: Re # 26
  coordinates: [  0.2948045500000000,  0.8225651200000000,  0.6285067200000000 ]
  mass: 186.207000
- symbol: Re # 27
  coordinates: [  0.2051954500000000,  0.6774348800000000,  0.3714932800000000 ]
  mass: 186.207000
- symbol: Re # 28
  coordinates: [  0.2910295500000000,  0.8934232900000000,  0.4184528600000000 ]
  mass: 186.207000
- symbol: Re # 29
  coordinates: [  0.7948045500000001,  0.6774348800000000,  0.1285067200000000 ]
  mass: 186.207000
- symbol: Re # 30
  coordinates: [  0.7089704500000000,  0.1065767100000000,  0.5815471400000000 ]
  mass: 186.207000
- symbol: Re # 31
  coordinates: [  0.6601861500000000,  0.3495080800000000,  0.5244796200000000 ]
  mass: 186.207000
- symbol: Re # 32
  coordinates: [  0.6601861500000000,  0.6504919200000000,  0.0244796200000000 ]
  mass: 186.207000
- symbol: Re # 33
  coordinates: [  0.8398138500000000,  0.1504919200000000,  0.4755203800000000 ]
  mass: 186.207000
- symbol: Re # 34
  coordinates: [  0.7051954499999999,  0.8225651200000000,  0.8714932800000000 ]
  mass: 186.207000
- symbol: Re # 35
  coordinates: [  0.7089704500000000,  0.8934232900000000,  0.0815471400000000 ]
  mass: 186.207000
- symbol: Re # 36
  coordinates: [  0.8398138500000000,  0.8495080800000000,  0.9755203800000000 ]
  mass: 186.207000
- symbol: Re # 37
  coordinates: [  0.7910295500000000,  0.6065767100000000,  0.9184528600000000 ]
  mass: 186.207000
- symbol: Re # 38
  coordinates: [  0.7948045500000001,  0.3225651200000000,  0.6285067200000000 ]
  mass: 186.207000
- symbol: Re # 39
  coordinates: [  0.7051954499999999,  0.1774348800000000,  0.3714932800000000 ]
  mass: 186.207000
- symbol: Re # 40
  coordinates: [  0.7910295500000000,  0.3934232900000000,  0.4184528600000000 ]
  mass: 186.207000
- symbol: Se # 41
  coordinates: [  0.1603941500000000,  0.0847536300000000,  0.8245976200000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.2458249200000000,  0.9467647600000000,  0.0678384600000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.1603941500000000,  0.9152463700000000,  0.3245976200000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.3396058500000000,  0.4152463700000000,  0.1754023800000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.2458249200000000,  0.0532352400000000,  0.5678384600000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.3311568600000000,  0.7225120900000001,  0.2764197600000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.0805176000000000,  0.3621975800000000,  0.9769133200000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.3585330400000000,  0.0841350100000000,  0.3073181700000000 ]
  mass: 78.960000
- symbol: Se # 49
  coordinates: [  0.0372956600000000,  0.0250978300000000,  0.0827926000000000 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.4627043400000000,  0.4749021700000000,  0.9172074000000000 ]
  mass: 78.960000
- symbol: Se # 51
  coordinates: [  0.3396058500000000,  0.5847536300000000,  0.6754023800000000 ]
  mass: 78.960000
- symbol: Se # 52
  coordinates: [  0.4627043400000000,  0.5250978300000000,  0.4172074000000000 ]
  mass: 78.960000
- symbol: Se # 53
  coordinates: [  0.2541750800000000,  0.5532352400000000,  0.9321615400000000 ]
  mass: 78.960000
- symbol: Se # 54
  coordinates: [  0.3585330400000000,  0.9158649900000000,  0.8073181699999999 ]
  mass: 78.960000
- symbol: Se # 55
  coordinates: [  0.3311568600000000,  0.2774879100000000,  0.7764197600000000 ]
  mass: 78.960000
- symbol: Se # 56
  coordinates: [  0.0372956600000000,  0.9749021700000000,  0.5827926000000000 ]
  mass: 78.960000
- symbol: Se # 57
  coordinates: [  0.4194824000000000,  0.8621975800000000,  0.5230866800000000 ]
  mass: 78.960000
- symbol: Se # 58
  coordinates: [  0.1688431400000000,  0.2225120900000000,  0.2235802400000000 ]
  mass: 78.960000
- symbol: Se # 59
  coordinates: [  0.1414669600000000,  0.4158649900000000,  0.6926818300000001 ]
  mass: 78.960000
- symbol: Se # 60
  coordinates: [  0.1414669600000000,  0.5841350100000000,  0.1926818300000000 ]
  mass: 78.960000
- symbol: Se # 61
  coordinates: [  0.0805176000000000,  0.6378024200000000,  0.4769133200000000 ]
  mass: 78.960000
- symbol: Se # 62
  coordinates: [  0.2541750800000000,  0.4467647600000000,  0.4321615400000000 ]
  mass: 78.960000
- symbol: Se # 63
  coordinates: [  0.4194824000000000,  0.1378024200000000,  0.0230866800000000 ]
  mass: 78.960000
- symbol: Se # 64
  coordinates: [  0.1688431400000000,  0.7774879099999999,  0.7235802400000000 ]
  mass: 78.960000
- symbol: Se # 65
  coordinates: [  0.6603941500000000,  0.5847536300000000,  0.8245976200000000 ]
  mass: 78.960000
- symbol: Se # 66
  coordinates: [  0.7458249200000000,  0.4467647600000000,  0.0678384600000000 ]
  mass: 78.960000
- symbol: Se # 67
  coordinates: [  0.6603941500000000,  0.4152463700000000,  0.3245976200000000 ]
  mass: 78.960000
- symbol: Se # 68
  coordinates: [  0.8396058500000000,  0.9152463700000000,  0.1754023800000000 ]
  mass: 78.960000
- symbol: Se # 69
  coordinates: [  0.7458249200000000,  0.5532352400000000,  0.5678384600000000 ]
  mass: 78.960000
- symbol: Se # 70
  coordinates: [  0.8311568600000000,  0.2225120900000000,  0.2764197600000000 ]
  mass: 78.960000
- symbol: Se # 71
  coordinates: [  0.5805176000000000,  0.8621975800000000,  0.9769133200000000 ]
  mass: 78.960000
- symbol: Se # 72
  coordinates: [  0.8585330400000000,  0.5841350100000000,  0.3073181700000000 ]
  mass: 78.960000
- symbol: Se # 73
  coordinates: [  0.5372956600000000,  0.5250978300000000,  0.0827926000000000 ]
  mass: 78.960000
- symbol: Se # 74
  coordinates: [  0.9627043400000000,  0.9749021700000000,  0.9172074000000000 ]
  mass: 78.960000
- symbol: Se # 75
  coordinates: [  0.8396058500000000,  0.0847536300000000,  0.6754023800000000 ]
  mass: 78.960000
- symbol: Se # 76
  coordinates: [  0.9627043400000000,  0.0250978300000000,  0.4172074000000000 ]
  mass: 78.960000
- symbol: Se # 77
  coordinates: [  0.7541750800000000,  0.0532352400000000,  0.9321615400000000 ]
  mass: 78.960000
- symbol: Se # 78
  coordinates: [  0.8585330400000000,  0.4158649900000000,  0.8073181699999999 ]
  mass: 78.960000
- symbol: Se # 79
  coordinates: [  0.8311568600000000,  0.7774879099999999,  0.7764197600000000 ]
  mass: 78.960000
- symbol: Se # 80
  coordinates: [  0.5372956600000000,  0.4749021700000000,  0.5827926000000000 ]
  mass: 78.960000
- symbol: Se # 81
  coordinates: [  0.9194824000000000,  0.3621975800000000,  0.5230866800000000 ]
  mass: 78.960000
- symbol: Se # 82
  coordinates: [  0.6688431400000000,  0.7225120900000001,  0.2235802400000000 ]
  mass: 78.960000
- symbol: Se # 83
  coordinates: [  0.6414669600000000,  0.9158649900000000,  0.6926818300000001 ]
  mass: 78.960000
- symbol: Se # 84
  coordinates: [  0.6414669600000000,  0.0841350100000000,  0.1926818300000000 ]
  mass: 78.960000
- symbol: Se # 85
  coordinates: [  0.5805176000000000,  0.1378024200000000,  0.4769133200000000 ]
  mass: 78.960000
- symbol: Se # 86
  coordinates: [  0.7541750800000000,  0.9467647600000000,  0.4321615400000000 ]
  mass: 78.960000
- symbol: Se # 87
  coordinates: [  0.9194824000000000,  0.6378024200000000,  0.0230866800000000 ]
  mass: 78.960000
- symbol: Se # 88
  coordinates: [  0.6688431400000000,  0.2774879100000000,  0.7235802400000000 ]
  mass: 78.960000
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