Materials id 17228 / K2Ni3S4 / Fddd (70)

Phonon band structure

../../_images/mp-17228-band.png

Phonon DOS

../../_images/mp-17228-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-17228-tprops.png

POSCAR.yaml

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

lattice:
- [     5.6787248400000001,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.9300407100000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    25.6867788799999985 ] # c
points:
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  mass: 32.065000
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- symbol: S  # 5
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- symbol: S  # 13
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- symbol: S  # 14
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  mass: 32.065000
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  coordinates: [  0.0041158700000000,  0.6662706800000000,  0.9442908400000000 ]
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- symbol: S  # 18
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  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.9958841300000000,  0.6662706800000000,  0.0557091600000000 ]
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  coordinates: [  0.4958841300000000,  0.8337293200000000,  0.9442908400000000 ]
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  coordinates: [  0.2458841300000000,  0.5837293200000000,  0.3057091600000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.7458841300000000,  0.4162706800000000,  0.1942908400000000 ]
  mass: 32.065000
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  coordinates: [  0.2541158700000000,  0.5837293200000000,  0.1942908400000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.0041158700000000,  0.1662706800000000,  0.4442908400000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.5041158700000000,  0.3337293200000000,  0.5557091600000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.9958841300000000,  0.1662706800000000,  0.5557091600000000 ]
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- symbol: S  # 28
  coordinates: [  0.4958841300000000,  0.3337293200000000,  0.4442908400000000 ]
  mass: 32.065000
- symbol: S  # 29
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  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.7458841300000000,  0.9162706800000000,  0.6942908400000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.7541158700000000,  0.9162706800000000,  0.8057091600000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.2541158700000000,  0.0837293200000000,  0.6942908400000000 ]
  mass: 32.065000
- symbol: K  # 33
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  mass: 39.098300
- symbol: K  # 34
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  mass: 39.098300
- symbol: K  # 35
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  mass: 39.098300
- symbol: K  # 36
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  mass: 39.098300
- symbol: K  # 37
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  mass: 39.098300
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- symbol: K  # 39
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- symbol: K  # 40
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  mass: 39.098300
- symbol: K  # 41
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  mass: 39.098300
- symbol: K  # 42
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0781634300000000 ]
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- symbol: K  # 43
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.3281634300000000 ]
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- symbol: K  # 44
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.1718365700000000 ]
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- symbol: K  # 45
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- symbol: K  # 48
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.6718365700000000 ]
  mass: 39.098300
- symbol: Ni # 49
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  mass: 58.693400
- symbol: Ni # 50
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- symbol: Ni # 51
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.7492693600000000 ]
  mass: 58.693400
- symbol: Ni # 52
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7507306400000000 ]
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- symbol: Ni # 53
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
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- symbol: Ni # 54
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.7500000000000000 ]
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- symbol: Ni # 55
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.0007306400000000 ]
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- symbol: Ni # 56
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.9992693600000000 ]
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- symbol: Ni # 57
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2492693600000000 ]
  mass: 58.693400
- symbol: Ni # 58
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2507306400000000 ]
  mass: 58.693400
- symbol: Ni # 59
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
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- symbol: Ni # 60
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2500000000000000 ]
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- symbol: Ni # 61
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.0007306400000000 ]
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- symbol: Ni # 62
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- symbol: Ni # 63
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- symbol: Ni # 64
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.2507306400000000 ]
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- symbol: Ni # 65
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- symbol: Ni # 68
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- symbol: Ni # 71
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- symbol: Ni # 72
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  mass: 58.693400
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

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