Materials id 15221 / Rb2NbCuS4 / Fddd (70)

Phonon band structure

../../_images/mp-15221-band.png

Phonon DOS

../../_images/mp-15221-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-15221-tprops.png

POSCAR.yaml

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

lattice:
- [     5.5231038799999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.4633835000000008,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    23.6441600799999989 ] # c
points:
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  mass: 32.065000
- symbol: S  # 2
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- symbol: S  # 3
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- symbol: S  # 4
  coordinates: [  0.2522154500000000,  0.4026100800000000,  0.4454841400000000 ]
  mass: 32.065000
- symbol: S  # 5
  coordinates: [  0.4977845500000000,  0.3473899200000000,  0.8045158600000000 ]
  mass: 32.065000
- symbol: S  # 6
  coordinates: [  0.0022154500000000,  0.3473899200000000,  0.6954841400000000 ]
  mass: 32.065000
- symbol: S  # 7
  coordinates: [  0.4977845500000000,  0.1526100800000000,  0.6954841400000000 ]
  mass: 32.065000
- symbol: S  # 8
  coordinates: [  0.0022154500000000,  0.1526100800000000,  0.8045158600000000 ]
  mass: 32.065000
- symbol: S  # 9
  coordinates: [  0.7477845500000000,  0.0973899200000000,  0.9454841400000000 ]
  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.7477845500000000,  0.9026100800000000,  0.0545158600000000 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.2522154500000000,  0.0973899200000000,  0.0545158600000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.2522154500000000,  0.9026100800000000,  0.9454841400000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.4977845500000000,  0.8473899200000000,  0.3045158600000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.0022154500000000,  0.8473899200000000,  0.1954841400000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.4977845500000000,  0.6526100800000000,  0.1954841400000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.0022154500000000,  0.6526100800000000,  0.3045158600000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.2477845500000000,  0.5973899200000000,  0.9454841400000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.2477845500000000,  0.4026100800000000,  0.0545158600000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.7522154500000000,  0.5973899200000000,  0.0545158600000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.7522154500000000,  0.4026100800000000,  0.9454841400000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.9977845500000000,  0.3473899200000000,  0.3045158600000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.5022154500000000,  0.3473899200000000,  0.1954841400000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.9977845500000000,  0.1526100800000000,  0.1954841400000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.5022154500000000,  0.1526100800000000,  0.3045158600000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.2477845500000000,  0.0973899200000000,  0.4454841400000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.2477845500000000,  0.9026100800000000,  0.5545158600000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.7522154500000000,  0.0973899200000000,  0.5545158600000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.7522154500000000,  0.9026100800000000,  0.4454841400000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.9977845500000000,  0.8473899200000000,  0.8045158600000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.5022154500000000,  0.8473899200000000,  0.6954841400000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.9977845500000000,  0.6526100800000000,  0.6954841400000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.5022154500000000,  0.6526100800000000,  0.8045158600000000 ]
  mass: 32.065000
- symbol: Cu # 33
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 63.546000
- symbol: Cu # 34
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 63.546000
- symbol: Cu # 35
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 63.546000
- symbol: Cu # 36
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 63.546000
- symbol: Cu # 37
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 63.546000
- symbol: Cu # 38
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 63.546000
- symbol: Cu # 39
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 63.546000
- symbol: Cu # 40
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 63.546000
- symbol: Rb # 41
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.6782142400000000 ]
  mass: 85.467800
- symbol: Rb # 42
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.8217857600000000 ]
  mass: 85.467800
- symbol: Rb # 43
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.5717857600000000 ]
  mass: 85.467800
- symbol: Rb # 44
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.4282142400000000 ]
  mass: 85.467800
- symbol: Rb # 45
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  mass: 85.467800
- symbol: Rb # 46
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- symbol: Rb # 47
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  mass: 85.467800
- symbol: Rb # 48
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.9282142400000000 ]
  mass: 85.467800
- symbol: Rb # 49
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  mass: 85.467800
- symbol: Rb # 50
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.3217857600000000 ]
  mass: 85.467800
- symbol: Rb # 51
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.0717857600000000 ]
  mass: 85.467800
- symbol: Rb # 52
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.9282142400000000 ]
  mass: 85.467800
- symbol: Rb # 53
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6782142400000000 ]
  mass: 85.467800
- symbol: Rb # 54
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.8217857600000000 ]
  mass: 85.467800
- symbol: Rb # 55
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.5717857600000000 ]
  mass: 85.467800
- symbol: Rb # 56
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.4282142400000000 ]
  mass: 85.467800
- symbol: Nb # 57
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 92.906380
- symbol: Nb # 58
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 92.906380
- symbol: Nb # 59
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 92.906380
- symbol: Nb # 60
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 92.906380
- symbol: Nb # 61
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 92.906380
- symbol: Nb # 62
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 92.906380
- symbol: Nb # 63
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 92.906380
- symbol: Nb # 64
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 92.906380
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