Materials id 556516 / Tl2S / R3 (146)

Phonon band structure

../../_images/mp-556516-band.png

Phonon DOS

../../_images/mp-556516-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-556516-tprops.png

POSCAR.yaml

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

lattice:
- [    12.0726561100000005,    -0.0000009900000000,     0.0000000000000000 ] # a
- [    -6.0363271899999997,    10.4552273899999992,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    17.7871645700000016 ] # c
points:
- symbol: Tl # 1
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  mass: 204.383300
- symbol: Tl # 2
  coordinates: [  0.4591151100000000,  0.2513893500000000,  0.3104027500000000 ]
  mass: 204.383300
- symbol: Tl # 3
  coordinates: [  0.1922093400000000,  0.4293622800000000,  0.4589201500000000 ]
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- symbol: Tl # 4
  coordinates: [  0.7924514900000000,  0.9180629100000000,  0.3104030000000000 ]
  mass: 204.383300
- symbol: Tl # 5
  coordinates: [  0.7922742400000000,  0.5408848900000000,  0.3104027500000000 ]
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- symbol: Tl # 6
  coordinates: [  0.7924496000000000,  0.9180629300000001,  0.6437345100000000 ]
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- symbol: Tl # 7
  coordinates: [  0.2373054100000000,  0.0961846700000000,  0.4589187300000000 ]
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- symbol: Tl # 8
  coordinates: [  0.2373033200000000,  0.0961814100000000,  0.1255848500000000 ]
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- symbol: Tl # 9
  coordinates: [  0.8588780800000000,  0.7626966800000000,  0.1255848500000000 ]
  mass: 204.383300
- symbol: Tl # 10
  coordinates: [  0.9038153300000000,  0.1411207300000000,  0.4589187300000000 ]
  mass: 204.383300
- symbol: Tl # 11
  coordinates: [  0.1256114300000000,  0.2075485100000000,  0.3104030000000000 ]
  mass: 204.383300
- symbol: Tl # 12
  coordinates: [  0.0819370700000000,  0.8743866500000000,  0.6437345100000000 ]
  mass: 204.383300
- symbol: Tl # 13
  coordinates: [  0.0819370900000000,  0.8743885700000000,  0.3104030000000000 ]
  mass: 204.383300
- symbol: Tl # 14
  coordinates: [  0.2371529300000000,  0.8077906600000000,  0.4589201500000000 ]
  mass: 204.383300
- symbol: Tl # 15
  coordinates: [  0.7486106500000000,  0.2077257600000000,  0.3104027500000000 ]
  mass: 204.383300
- symbol: Tl # 16
  coordinates: [  0.9038185900000000,  0.1411219200000000,  0.1255848500000000 ]
  mass: 204.383300
- symbol: Tl # 17
  coordinates: [  0.5706377200000000,  0.7628470700000000,  0.4589201500000000 ]
  mass: 204.383300
- symbol: Tl # 18
  coordinates: [  0.8588792700000000,  0.7626945900000000,  0.4589187300000000 ]
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- symbol: Tl # 19
  coordinates: [  0.7922800100000000,  0.5408837399999999,  0.9770678400000000 ]
  mass: 204.383300
- symbol: Tl # 20
  coordinates: [  0.1257817800000000,  0.5847226900000000,  0.6437360800000000 ]
  mass: 204.383300
- symbol: Tl # 21
  coordinates: [  0.8588760000000000,  0.7626956100000000,  0.7922534800000000 ]
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- symbol: Tl # 22
  coordinates: [  0.4591181600000000,  0.2513962400000000,  0.6437363300000000 ]
  mass: 204.383300
- symbol: Tl # 23
  coordinates: [  0.4589409100000000,  0.8742182200000000,  0.6437360800000000 ]
  mass: 204.383300
- symbol: Tl # 24
  coordinates: [  0.4591162600000000,  0.2513962700000000,  0.9770678400000000 ]
  mass: 204.383300
- symbol: Tl # 25
  coordinates: [  0.9039720800000000,  0.4295180100000000,  0.7922520600000000 ]
  mass: 204.383300
- symbol: Tl # 26
  coordinates: [  0.9039699900000000,  0.4295147400000000,  0.4589181800000000 ]
  mass: 204.383300
- symbol: Tl # 27
  coordinates: [  0.5255447500000000,  0.0960300100000000,  0.4589181800000000 ]
  mass: 204.383300
- symbol: Tl # 28
  coordinates: [  0.5704819900000000,  0.4744540600000000,  0.7922520600000000 ]
  mass: 204.383300
- symbol: Tl # 29
  coordinates: [  0.7922780900000000,  0.5408818399999999,  0.6437363300000000 ]
  mass: 204.383300
- symbol: Tl # 30
  coordinates: [  0.7486037300000000,  0.2077199900000000,  0.9770678400000000 ]
  mass: 204.383300
- symbol: Tl # 31
  coordinates: [  0.7486037600000000,  0.2077219100000000,  0.6437363300000000 ]
  mass: 204.383300
- symbol: Tl # 32
  coordinates: [  0.9038195999999999,  0.1411240000000000,  0.7922534800000000 ]
  mass: 204.383300
- symbol: Tl # 33
  coordinates: [  0.4152773100000000,  0.5410590900000000,  0.6437360800000000 ]
  mass: 204.383300
- symbol: Tl # 34
  coordinates: [  0.5704852600000000,  0.4744552500000000,  0.4589181800000000 ]
  mass: 204.383300
- symbol: Tl # 35
  coordinates: [  0.2373043900000000,  0.0961804000000000,  0.7922534800000000 ]
  mass: 204.383300
- symbol: Tl # 36
  coordinates: [  0.5255459400000000,  0.0960279200000000,  0.7922520600000000 ]
  mass: 204.383300
- symbol: Tl # 37
  coordinates: [  0.4589466800000000,  0.8742170700000000,  0.3104011700000000 ]
  mass: 204.383300
- symbol: Tl # 38
  coordinates: [  0.7924484500000000,  0.9180560200000000,  0.9770694100000000 ]
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- symbol: Tl # 39
  coordinates: [  0.5255426700000000,  0.0960289500000000,  0.1255868100000000 ]
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- symbol: Tl # 40
  coordinates: [  0.1257848200000000,  0.5847295700000000,  0.9770696700000000 ]
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- symbol: Tl # 41
  coordinates: [  0.1256075700000000,  0.2075515500000000,  0.9770694100000000 ]
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- symbol: Tl # 42
  coordinates: [  0.1257829300000000,  0.5847296000000000,  0.3104011700000000 ]
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- symbol: Tl # 43
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- symbol: Tl # 44
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- symbol: Tl # 45
  coordinates: [  0.1922114200000000,  0.4293633400000000,  0.7922515200000000 ]
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- symbol: Tl # 46
  coordinates: [  0.2371486600000000,  0.8077874000000000,  0.1255853900000000 ]
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- symbol: Tl # 47
  coordinates: [  0.4589447600000000,  0.8742151800000000,  0.9770696700000000 ]
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- symbol: Tl # 48
  coordinates: [  0.4152704000000000,  0.5410533199999999,  0.3104011700000000 ]
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- symbol: Tl # 49
  coordinates: [  0.4152704300000000,  0.5410552400000000,  0.9770696700000000 ]
  mass: 204.383300
- symbol: Tl # 50
  coordinates: [  0.5704862700000000,  0.4744573300000000,  0.1255868100000000 ]
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- symbol: Tl # 51
  coordinates: [  0.0819439800000000,  0.8743924300000000,  0.9770694100000000 ]
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- symbol: Tl # 52
  coordinates: [  0.2371519300000000,  0.8077885800000000,  0.7922515200000000 ]
  mass: 204.383300
- symbol: Tl # 53
  coordinates: [  0.9039710500000000,  0.4295137300000000,  0.1255868100000000 ]
  mass: 204.383300
- symbol: Tl # 54
  coordinates: [  0.1922126000000000,  0.4293612500000000,  0.1255853900000000 ]
  mass: 204.383300
- symbol: S  # 55
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  mass: 32.065000
- symbol: S  # 56
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- symbol: S  # 57
  coordinates: [  0.6666709900000000,  0.6666701800000000,  0.5857523000000000 ]
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- symbol: S  # 58
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  coordinates: [  0.3333298200000000,  0.0000008300000000,  0.5857523000000000 ]
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- symbol: S  # 60
  coordinates: [  0.6666642600000000, -0.0000025900000000,  0.5362297900000000 ]
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  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5360549600000000 ]
  mass: 32.065000
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

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