Materials id 558174 / TlSb3(AsS4)2 / Pna2_1 (33)

Phonon band structure

../../_images/mp-558174-band.png

Phonon DOS

../../_images/mp-558174-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558174-tprops.png

POSCAR.yaml

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

lattice:
- [    37.9504080900000034,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     8.5909016800000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.9848780399999999 ] # c
points:
- symbol: Tl # 1
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  mass: 204.383300
- symbol: Tl # 2
  coordinates: [  0.0279619300000000,  0.5011100700000000,  0.9650996900000000 ]
  mass: 204.383300
- symbol: Tl # 3
  coordinates: [  0.2810883200000000,  0.2482686700000000,  0.3554165800000000 ]
  mass: 204.383300
- symbol: Tl # 4
  coordinates: [  0.7810883199999999,  0.2517313300000000,  0.3554165800000000 ]
  mass: 204.383300
- symbol: Tl # 5
  coordinates: [  0.7189116800000001,  0.7517313300000000,  0.8554165800000000 ]
  mass: 204.383300
- symbol: Tl # 6
  coordinates: [  0.5279619300000000,  0.9988899300000000,  0.9650996900000000 ]
  mass: 204.383300
- symbol: Tl # 7
  coordinates: [  0.9720380700000000,  0.4988899300000000,  0.4650996900000000 ]
  mass: 204.383300
- symbol: Tl # 8
  coordinates: [  0.2189116800000000,  0.7482686700000000,  0.8554165800000000 ]
  mass: 204.383300
- symbol: Sb # 9
  coordinates: [  0.4277026400000000,  0.2177993100000000,  0.9533237100000000 ]
  mass: 121.760000
- symbol: Sb # 10
  coordinates: [  0.4863848600000000,  0.5382874600000001,  0.4599089500000000 ]
  mass: 121.760000
- symbol: Sb # 11
  coordinates: [  0.9340961600000000,  0.7586762200000000,  0.8847736800000000 ]
  mass: 121.760000
- symbol: Sb # 12
  coordinates: [  0.1392526700000000,  0.2056687400000000,  0.1367393000000000 ]
  mass: 121.760000
- symbol: Sb # 13
  coordinates: [  0.8239292200000000,  0.5155549400000000,  0.9200384100000000 ]
  mass: 121.760000
- symbol: Sb # 14
  coordinates: [  0.6392526700000000,  0.2943312600000000,  0.1367393000000000 ]
  mass: 121.760000
- symbol: Sb # 15
  coordinates: [  0.5136151400000000,  0.4617125400000000,  0.9599089500000000 ]
  mass: 121.760000
- symbol: Sb # 16
  coordinates: [  0.9277026400000000,  0.2822006900000000,  0.9533237100000000 ]
  mass: 121.760000
- symbol: Sb # 17
  coordinates: [  0.8607473300000000,  0.7943312600000000,  0.6367393000000000 ]
  mass: 121.760000
- symbol: Sb # 18
  coordinates: [  0.0722973600000000,  0.7177993100000000,  0.4533237100000000 ]
  mass: 121.760000
- symbol: Sb # 19
  coordinates: [  0.7741368400000000,  0.7056620500000000,  0.3302816400000000 ]
  mass: 121.760000
- symbol: Sb # 20
  coordinates: [  0.9863848600000000,  0.9617125399999999,  0.4599089500000000 ]
  mass: 121.760000
- symbol: Sb # 21
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- symbol: Sb # 22
  coordinates: [  0.7258631600000000,  0.2056620500000000,  0.8302816400000000 ]
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- symbol: Sb # 23
  coordinates: [  0.3607473300000000,  0.7056687400000000,  0.6367393000000000 ]
  mass: 121.760000
- symbol: Sb # 24
  coordinates: [  0.4340961600000000,  0.7413237800000000,  0.8847736800000000 ]
  mass: 121.760000
- symbol: Sb # 25
  coordinates: [  0.5659038400000000,  0.2586762200000000,  0.3847736800000000 ]
  mass: 121.760000
- symbol: Sb # 26
  coordinates: [  0.2258631600000000,  0.2943379500000000,  0.8302816400000000 ]
  mass: 121.760000
- symbol: Sb # 27
  coordinates: [  0.5722973600000000,  0.7822006900000000,  0.4533237100000000 ]
  mass: 121.760000
- symbol: Sb # 28
  coordinates: [  0.0659038400000000,  0.2413237800000000,  0.3847736800000000 ]
  mass: 121.760000
- symbol: Sb # 29
  coordinates: [  0.1760707800000000,  0.4844450600000000,  0.4200384100000000 ]
  mass: 121.760000
- symbol: Sb # 30
  coordinates: [  0.0136151400000000,  0.0382874600000000,  0.9599089500000000 ]
  mass: 121.760000
- symbol: Sb # 31
  coordinates: [  0.3239292200000000,  0.9844450600000000,  0.9200384100000000 ]
  mass: 121.760000
- symbol: Sb # 32
  coordinates: [  0.6760707800000000,  0.0155549400000000,  0.4200384100000000 ]
  mass: 121.760000
- symbol: As # 33
  coordinates: [  0.1294723100000000,  0.7626708000000000,  0.0923832700000000 ]
  mass: 74.921600
- symbol: As # 34
  coordinates: [  0.1213748500000000,  0.4598535500000000,  0.7657301100000000 ]
  mass: 74.921600
- symbol: As # 35
  coordinates: [  0.6098427600000000,  0.4902324000000000,  0.7698235400000000 ]
  mass: 74.921600
- symbol: As # 36
  coordinates: [  0.8901572400000000,  0.9902324000000000,  0.2698235400000000 ]
  mass: 74.921600
- symbol: As # 37
  coordinates: [  0.8092451100000000,  0.0359883500000000,  0.9416895900000000 ]
  mass: 74.921600
- symbol: As # 38
  coordinates: [  0.3092451100000000,  0.4640116500000000,  0.9416895900000000 ]
  mass: 74.921600
- symbol: As # 39
  coordinates: [  0.3705276900000000,  0.2626708000000000,  0.5923832700000000 ]
  mass: 74.921600
- symbol: As # 40
  coordinates: [  0.8705276900000000,  0.2373292000000000,  0.5923832700000000 ]
  mass: 74.921600
- symbol: As # 41
  coordinates: [  0.6294723100000000,  0.7373292000000000,  0.0923832700000000 ]
  mass: 74.921600
- symbol: As # 42
  coordinates: [  0.1098427600000000,  0.0097676000000000,  0.7698235400000000 ]
  mass: 74.921600
- symbol: As # 43
  coordinates: [  0.6213748500000000,  0.0401464500000000,  0.7657301100000000 ]
  mass: 74.921600
- symbol: As # 44
  coordinates: [  0.3786251500000000,  0.9598535500000001,  0.2657301100000000 ]
  mass: 74.921600
- symbol: As # 45
  coordinates: [  0.6907548900000000,  0.5359883500000000,  0.4416895900000000 ]
  mass: 74.921600
- symbol: As # 46
  coordinates: [  0.3901572400000000,  0.5097676000000000,  0.2698235400000000 ]
  mass: 74.921600
- symbol: As # 47
  coordinates: [  0.8786251500000000,  0.5401464499999999,  0.2657301100000000 ]
  mass: 74.921600
- symbol: As # 48
  coordinates: [  0.1907548900000000,  0.9640116500000000,  0.4416895900000000 ]
  mass: 74.921600
- symbol: S  # 49
  coordinates: [  0.2479457300000000,  0.9650511300000000,  0.5542949900000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.4536934200000000,  0.5372678100000000,  0.0870228800000000 ]
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- symbol: S  # 51
  coordinates: [  0.2677228800000000,  0.9737025300000000,  0.0876296400000000 ]
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- symbol: S  # 52
  coordinates: [  0.7677228800000000,  0.5262974700000000,  0.0876296400000000 ]
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- symbol: S  # 53
  coordinates: [  0.9924084000000000,  0.7794818900000000,  0.7317780699999999 ]
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- symbol: S  # 54
  coordinates: [  0.7479457300000000,  0.5349488700000000,  0.5542949900000000 ]
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- symbol: S  # 55
  coordinates: [  0.1687132900000000,  0.4387182500000000,  0.9605028500000000 ]
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- symbol: S  # 56
  coordinates: [  0.7520542700000000,  0.0349488700000000,  0.0542949900000000 ]
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- symbol: S  # 57
  coordinates: [  0.9827763400000000,  0.2353211400000000,  0.7799270900000000 ]
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- symbol: S  # 58
  coordinates: [  0.4164019600000000,  0.7007099100000000,  0.4228400600000000 ]
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  coordinates: [  0.1405066400000000,  0.2753550800000000,  0.5846827700000000 ]
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- symbol: S  # 60
  coordinates: [  0.8539151500000000,  0.3323415300000000,  0.1191574300000000 ]
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- symbol: S  # 61
  coordinates: [  0.5172236600000000,  0.7353211400000000,  0.2799270900000000 ]
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  coordinates: [  0.9164019600000000,  0.7992900900000000,  0.4228400600000000 ]
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  coordinates: [  0.6154605000000000,  0.5598754800000000,  0.2915005800000000 ]
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  coordinates: [  0.9160524400000000,  0.2034467500000000,  0.4030373300000000 ]
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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

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