Materials id 14636 / Rb2NbAgS4 / Fddd (70)

Phonon band structure

../../_images/mp-14636-band.png

Phonon DOS

../../_images/mp-14636-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14636-tprops.png

POSCAR.yaml

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

lattice:
- [     5.8427290200000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.5321643700000003,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    23.3933028599999986 ] # c
points:
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  mass: 32.065000
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- symbol: S  # 5
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  mass: 32.065000
- symbol: S  # 6
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- symbol: S  # 7
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- symbol: S  # 8
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- symbol: S  # 9
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  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.7795547400000000,  0.8993016300000000,  0.9431852400000000 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.2204452600000000,  0.1006983700000000,  0.9431852400000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.2204452600000000,  0.8993016300000000,  0.0568147600000000 ]
  mass: 32.065000
- symbol: S  # 13
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  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.0295547400000000,  0.3506983700000000,  0.1931852400000000 ]
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  coordinates: [  0.0295547400000000,  0.1493016300000000,  0.3068147600000000 ]
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  coordinates: [  0.4704452600000000,  0.3506983700000000,  0.3068147600000000 ]
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- symbol: S  # 17
  coordinates: [  0.2795547400000000,  0.6006983700000000,  0.0568147600000000 ]
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- symbol: S  # 18
  coordinates: [  0.2795547400000000,  0.3993016300000000,  0.9431852400000000 ]
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  coordinates: [  0.9704452600000000,  0.6493016300000000,  0.1931852400000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.5295547400000000,  0.8506983700000000,  0.1931852400000000 ]
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- symbol: S  # 23
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  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.9704452600000000,  0.8506983700000000,  0.3068147600000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.2795547400000000,  0.1006983700000000,  0.5568147600000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.2795547400000000,  0.8993016300000000,  0.4431852400000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.7204452600000000,  0.1006983700000000,  0.4431852400000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.7204452600000000,  0.8993016300000000,  0.5568147600000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.9704452600000000,  0.1493016300000000,  0.6931852400000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.5295547400000000,  0.3506983700000000,  0.6931852400000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.5295547400000000,  0.1493016300000000,  0.8068147600000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.9704452600000000,  0.3506983700000000,  0.8068147600000000 ]
  mass: 32.065000
- symbol: Rb # 33
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.4300799200000000 ]
  mass: 85.467800
- symbol: Rb # 34
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.8199200800000001 ]
  mass: 85.467800
- symbol: Rb # 35
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.5699200800000001 ]
  mass: 85.467800
- symbol: Rb # 36
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- symbol: Rb # 37
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- symbol: Rb # 38
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- symbol: Rb # 39
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- symbol: Rb # 40
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- symbol: Rb # 41
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- symbol: Rb # 42
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- symbol: Rb # 43
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- symbol: Rb # 44
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- symbol: Rb # 45
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- symbol: Rb # 46
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- symbol: Rb # 47
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- symbol: Rb # 48
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  mass: 85.467800
- symbol: Nb # 49
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  mass: 92.906380
- symbol: Nb # 50
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  mass: 92.906380
- symbol: Nb # 51
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- symbol: Nb # 52
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- symbol: Nb # 53
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- symbol: Nb # 54
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- symbol: Nb # 55
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  mass: 92.906380
- symbol: Nb # 56
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 92.906380
- symbol: Ag # 57
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 107.868200
- symbol: Ag # 58
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 107.868200
- symbol: Ag # 59
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 107.868200
- symbol: Ag # 60
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 107.868200
- symbol: Ag # 61
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
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- symbol: Ag # 62
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  mass: 107.868200
- symbol: Ag # 63
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 107.868200
- symbol: Ag # 64
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 107.868200
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

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