Materials id 16596 / K3HoSi2O7 / P6_3/mcm (193)

Phonon band structure

../../_images/mp-16596-band.png

Phonon DOS

../../_images/mp-16596-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-16596-tprops.png

POSCAR.yaml

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

lattice:
- [     9.8445933399999994,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.9222966699999997,     8.5256679299999991,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    14.3354287199999995 ] # c
points:
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  mass: 15.999400
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- symbol: O  # 11
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- symbol: O  # 12
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  mass: 15.999400
- symbol: O  # 13
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- symbol: O  # 14
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  mass: 15.999400
- symbol: O  # 15
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  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8236601600000000,  0.0000000000000000,  0.3512480500000000 ]
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- symbol: O  # 17
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- symbol: O  # 18
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- symbol: O  # 19
  coordinates: [  0.1564181300000000,  0.6779676700000000,  0.0908700400000000 ]
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- symbol: O  # 20
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- symbol: O  # 21
  coordinates: [  0.3220323300000000,  0.4784504600000000,  0.0908700400000000 ]
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- symbol: O  # 22
  coordinates: [  0.6779676700000000,  0.5215495400000000,  0.5908700400000000 ]
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- symbol: O  # 23
  coordinates: [  0.4784504600000000,  0.3220323300000000,  0.4091299600000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8435818700000000,  0.3220323300000000,  0.5908700400000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.4784504600000000,  0.1564181300000000,  0.5908700400000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3220323300000000,  0.8435818700000000,  0.9091299600000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1564181300000000,  0.4784504600000000,  0.9091299600000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8435818700000000,  0.5215495400000000,  0.4091299600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6779676700000000,  0.1564181300000000,  0.4091299600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5215495400000000,  0.6779676700000000,  0.9091299600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8435818700000000,  0.3220323300000000,  0.9091299600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4784504600000000,  0.1564181300000000,  0.9091299600000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.6779676700000000,  0.5215495400000000,  0.9091299600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.3220323300000000,  0.4784504600000000,  0.4091299600000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5215495400000000,  0.6779676700000000,  0.5908700400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1564181300000000,  0.6779676700000000,  0.4091299600000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.4784504600000000,  0.3220323300000000,  0.0908700400000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3220323300000000,  0.8435818700000000,  0.5908700400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1564181300000000,  0.4784504600000000,  0.5908700400000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8435818700000000,  0.5215495400000000,  0.0908700400000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.6779676700000000,  0.1564181300000000,  0.0908700400000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.5215495400000000,  0.8435818700000000,  0.4091299600000000 ]
  mass: 15.999400
- symbol: Si # 43
  coordinates: [  0.3418564000000000,  0.3418564000000000,  0.1426106700000000 ]
  mass: 28.085500
- symbol: Si # 44
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  mass: 28.085500
- symbol: Si # 45
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- symbol: Si # 46
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- symbol: Si # 47
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- symbol: Si # 48
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- symbol: Si # 49
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  mass: 28.085500
- symbol: Si # 50
  coordinates: [  0.6581436000000001,  0.6581436000000001,  0.8573893299999999 ]
  mass: 28.085500
- symbol: Si # 51
  coordinates: [  0.3418564000000000,  0.0000000000000000,  0.8573893299999999 ]
  mass: 28.085500
- symbol: Si # 52
  coordinates: [  0.6581436000000001,  0.0000000000000000,  0.3573893300000000 ]
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- symbol: Si # 53
  coordinates: [  0.3418564000000000,  0.3418564000000000,  0.3573893300000000 ]
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- symbol: Si # 54
  coordinates: [  0.0000000000000000,  0.3418564000000000,  0.8573893299999999 ]
  mass: 28.085500
- symbol: K  # 55
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  mass: 39.098300
- symbol: K  # 56
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  coordinates: [  0.6672309300000000,  0.6672309300000000,  0.4087665000000000 ]
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- symbol: K  # 58
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  mass: 39.098300
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  coordinates: [  0.6672309300000000,  0.6672309300000000,  0.0912335000000000 ]
  mass: 39.098300
- symbol: Ho # 73
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  mass: 164.930320
- symbol: Ho # 74
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- symbol: Ho # 76
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- symbol: Ho # 77
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- symbol: Ho # 78
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  mass: 164.930320
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

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