Materials id 28057 / Ba(BiS2)2 / P6_3/m (176)

Phonon band structure

../../_images/mp-28057-band.png

Phonon DOS

../../_images/mp-28057-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-28057-tprops.png

POSCAR.yaml

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

lattice:
- [    25.2976938000000011,     0.0000001400000000,     0.0000000000000000 ] # a
- [   -12.6488470100000008,    21.9084454099999988,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     4.1090972099999998 ] # c
points:
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  coordinates: [  0.1156727600000000,  0.3069283600000000,  0.2500000000000000 ]
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  coordinates: [  0.3439738100000000,  0.7519911300000000,  0.2500000000000000 ]
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  coordinates: [  0.6560261900000000,  0.2480088700000000,  0.7500000000000000 ]
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  coordinates: [  0.4080173200000000,  0.6560261900000000,  0.2500000000000000 ]
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  coordinates: [  0.3717830100000000,  0.3675773400000000,  0.7500000000000000 ]
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  coordinates: [  0.0042056600000000,  0.3717830100000000,  0.2500000000000000 ]
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  coordinates: [  0.6920881400000000,  0.5461001200000000,  0.7500000000000000 ]
  mass: 32.065000
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  coordinates: [  0.3675773400000000,  0.9957943400000000,  0.2500000000000000 ]
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  coordinates: [  0.9957943400000000,  0.6282169900000000,  0.7500000000000000 ]
  mass: 32.065000
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  coordinates: [  0.6282169900000000,  0.6324226600000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.7816432800000001,  0.7491687400000000,  0.7500000000000000 ]
  mass: 32.065000
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  coordinates: [  0.0324745600000000,  0.7816432800000001,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.7491687400000000,  0.9675254400000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.2508312600000000,  0.0324745600000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.9675254400000000,  0.2183567200000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.2183567200000000,  0.2508312600000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.4534487300000000,  0.9135074700000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.5399412700000000,  0.4534487300000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.9135074700000000,  0.4600587300000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.0864925300000000,  0.5399412700000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.4600587300000000,  0.5465512700000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.5465512700000000,  0.0864925300000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.7279560600000000,  0.1760972300000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.5518588300000000,  0.7279560600000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.1760972300000000,  0.4481411700000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.8239027700000000,  0.5518588300000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.4481411700000000,  0.2720439400000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.2720439400000000,  0.8239027700000000,  0.7500000000000000 ]
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- symbol: S  # 43
  coordinates: [  0.3079118600000000,  0.4538998800000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.8540119900000001,  0.3079118600000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.4538998800000000,  0.1459880100000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.5461001200000000,  0.8540119900000001,  0.2500000000000000 ]
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- symbol: S  # 47
  coordinates: [  0.1459880100000000,  0.6920881400000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.6324226600000000,  0.0042056600000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: Ba # 49
  coordinates: [  0.1207684700000000,  0.7705538100000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 50
  coordinates: [  0.3502146600000000,  0.1207684700000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 51
  coordinates: [  0.7705538100000000,  0.6497853400000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 52
  coordinates: [  0.2294461900000000,  0.3502146600000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 53
  coordinates: [  0.6497853400000000,  0.8792315300000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 54
  coordinates: [  0.8792315300000000,  0.2294461900000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 55
  coordinates: [  0.2332399200000000,  0.6786116100000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 56
  coordinates: [  0.5546283000000000,  0.2332399200000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 57
  coordinates: [  0.6786116100000000,  0.4453717000000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 58
  coordinates: [  0.3213883900000000,  0.5546283000000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 59
  coordinates: [  0.4453717000000000,  0.7667600800000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 60
  coordinates: [  0.7667600800000000,  0.3213883900000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Bi # 61
  coordinates: [  0.1761176300000000,  0.1539065200000000,  0.7500000000000000 ]
  mass: 208.980400
- symbol: Bi # 62
  coordinates: [  0.0222111100000000,  0.1761176300000000,  0.2500000000000000 ]
  mass: 208.980400
- symbol: Bi # 63
  coordinates: [  0.1539065200000000,  0.9777888900000000,  0.2500000000000000 ]
  mass: 208.980400
- symbol: Bi # 64
  coordinates: [  0.8460934800000000,  0.0222111100000000,  0.7500000000000000 ]
  mass: 208.980400
- symbol: Bi # 65
  coordinates: [  0.9777888900000000,  0.8238823700000000,  0.7500000000000000 ]
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- symbol: Bi # 66
  coordinates: [  0.8238823700000000,  0.8460934800000000,  0.2500000000000000 ]
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- symbol: Bi # 67
  coordinates: [  0.5876925400000000,  0.5414077900000001,  0.7500000000000000 ]
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- symbol: Bi # 68
  coordinates: [  0.0462847600000000,  0.5876925400000000,  0.2500000000000000 ]
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- symbol: Bi # 69
  coordinates: [  0.5414077900000001,  0.9537152400000000,  0.2500000000000000 ]
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- symbol: Bi # 70
  coordinates: [  0.4585922100000000,  0.0462847600000000,  0.7500000000000000 ]
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- symbol: Bi # 71
  coordinates: [  0.9537152400000000,  0.4123074600000000,  0.7500000000000000 ]
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- symbol: Bi # 72
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- symbol: Bi # 73
  coordinates: [  0.4953201600000000,  0.3525551000000000,  0.7500000000000000 ]
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- symbol: Bi # 74
  coordinates: [  0.1427650600000000,  0.4953201600000000,  0.2500000000000000 ]
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- symbol: Bi # 75
  coordinates: [  0.3525551000000000,  0.8572349400000000,  0.2500000000000000 ]
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- symbol: Bi # 76
  coordinates: [  0.6474449000000000,  0.1427650600000000,  0.7500000000000000 ]
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- symbol: Bi # 77
  coordinates: [  0.8572349400000000,  0.5046798400000000,  0.7500000000000000 ]
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- symbol: Bi # 78
  coordinates: [  0.5046798400000000,  0.6474449000000000,  0.2500000000000000 ]
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- symbol: Bi # 79
  coordinates: [  0.6681021300000000,  0.7272932600000001,  0.7500000000000000 ]
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- symbol: Bi # 80
  coordinates: [  0.9408088700000000,  0.6681021300000000,  0.2500000000000000 ]
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- symbol: Bi # 81
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- symbol: Bi # 82
  coordinates: [  0.2727067400000000,  0.9408088700000000,  0.7500000000000000 ]
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- symbol: Bi # 83
  coordinates: [  0.0591911300000000,  0.3318978700000000,  0.7500000000000000 ]
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- symbol: Bi # 84
  coordinates: [  0.3318978700000000,  0.2727067400000000,  0.2500000000000000 ]
  mass: 208.980400
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

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