Fddd (70)¶

Date page updated: 2018-4-17
Space group type: Fddd (70) / F 2 2 -1d
Number of formula units (Z): 8
Phonon raw data: mp-14635-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-14635/

Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.

POSCAR.yaml¶

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

lattice:
- [     5.8920931500000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.6783364200000008,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    23.6882784499999985 ] # c
points:
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  mass: 50.941500
- symbol: V  # 2
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 50.941500
- symbol: V  # 3
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 50.941500
- symbol: V  # 4
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 50.941500
- symbol: V  # 5
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 50.941500
- symbol: V  # 6
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 50.941500
- symbol: V  # 7
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 50.941500
- symbol: V  # 8
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 50.941500
- symbol: Se # 9
  coordinates: [  0.2121387100000000,  0.6003650100000000,  0.9423071300000000 ]
  mass: 78.960000
- symbol: Se # 10
  coordinates: [  0.2121387100000000,  0.3996349900000000,  0.0576928700000000 ]
  mass: 78.960000
- symbol: Se # 11
  coordinates: [  0.9621387100000000,  0.6496349900000000,  0.6923071300000000 ]
  mass: 78.960000
- symbol: Se # 12
  coordinates: [  0.9621387100000000,  0.8503650100000000,  0.8076928700000000 ]
  mass: 78.960000
- symbol: Se # 13
  coordinates: [  0.7878612900000000,  0.6003650100000000,  0.0576928700000000 ]
  mass: 78.960000
- symbol: Se # 14
  coordinates: [  0.7878612900000000,  0.3996349900000000,  0.9423071300000000 ]
  mass: 78.960000
- symbol: Se # 15
  coordinates: [  0.5378612900000000,  0.8503650100000000,  0.6923071300000000 ]
  mass: 78.960000
- symbol: Se # 16
  coordinates: [  0.5378612900000000,  0.6496349900000000,  0.8076928700000000 ]
  mass: 78.960000
- symbol: Se # 17
  coordinates: [  0.2121387100000000,  0.1003650100000000,  0.4423071300000000 ]
  mass: 78.960000
- symbol: Se # 18
  coordinates: [  0.2121387100000000,  0.8996349900000000,  0.5576928700000000 ]
  mass: 78.960000
- symbol: Se # 19
  coordinates: [  0.9621387100000000,  0.1496349900000000,  0.1923071300000000 ]
  mass: 78.960000
- symbol: Se # 20
  coordinates: [  0.9621387100000000,  0.3503650100000000,  0.3076928700000000 ]
  mass: 78.960000
- symbol: Se # 21
  coordinates: [  0.7878612900000000,  0.1003650100000000,  0.5576928700000000 ]
  mass: 78.960000
- symbol: Se # 22
  coordinates: [  0.7878612900000000,  0.8996349900000000,  0.4423071300000000 ]
  mass: 78.960000
- symbol: Se # 23
  coordinates: [  0.5378612900000000,  0.3503650100000000,  0.1923071300000000 ]
  mass: 78.960000
- symbol: Se # 24
  coordinates: [  0.5378612900000000,  0.1496349900000000,  0.3076928700000000 ]
  mass: 78.960000
- symbol: Se # 25
  coordinates: [  0.7121387100000000,  0.6003650100000000,  0.4423071300000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.7121387100000000,  0.3996349900000000,  0.5576928700000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.4621387100000000,  0.6496349900000000,  0.1923071300000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.4621387100000000,  0.8503650100000000,  0.3076928700000000 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.2878612900000000,  0.6003650100000000,  0.5576928700000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.2878612900000000,  0.3996349900000000,  0.4423071300000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.0378612900000000,  0.8503650100000000,  0.1923071300000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.0378612900000000,  0.6496349900000000,  0.3076928700000000 ]
  mass: 78.960000
- symbol: Se # 33
  coordinates: [  0.7121387100000000,  0.1003650100000000,  0.9423071300000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.7121387100000000,  0.8996349900000000,  0.0576928700000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.4621387100000000,  0.1496349900000000,  0.6923071300000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.4621387100000000,  0.3503650100000000,  0.8076928700000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.2878612900000000,  0.1003650100000000,  0.0576928700000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.2878612900000000,  0.8996349900000000,  0.9423071300000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.0378612900000000,  0.3503650100000000,  0.6923071300000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.0378612900000000,  0.1496349900000000,  0.8076928700000000 ]
  mass: 78.960000
- symbol: Rb # 41
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.6819299200000000 ]
  mass: 85.467800
- symbol: Rb # 42
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.8180700800000000 ]
  mass: 85.467800
- symbol: Rb # 43
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.9319299200000000 ]
  mass: 85.467800
- symbol: Rb # 44
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.0680700800000000 ]
  mass: 85.467800
- symbol: Rb # 45
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.1819299200000000 ]
  mass: 85.467800
- symbol: Rb # 46
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3180700800000000 ]
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- symbol: Rb # 47
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- symbol: Rb # 48
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- symbol: Rb # 49
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.1819299200000000 ]
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- symbol: Rb # 50
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  mass: 85.467800
- symbol: Rb # 51
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.4319299200000000 ]
  mass: 85.467800
- symbol: Rb # 52
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.5680700800000000 ]
  mass: 85.467800
- symbol: Rb # 53
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6819299200000000 ]
  mass: 85.467800
- symbol: Rb # 54
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.8180700800000000 ]
  mass: 85.467800
- symbol: Rb # 55
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.9319299200000000 ]
  mass: 85.467800
- symbol: Rb # 56
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.0680700800000000 ]
  mass: 85.467800
- symbol: Ag # 57
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 107.868200
- symbol: Ag # 58
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 107.868200
- symbol: Ag # 59
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 107.868200
- symbol: Ag # 60
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 107.868200
- symbol: Ag # 61
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 107.868200
- symbol: Ag # 62
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 107.868200
- symbol: Ag # 63
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 107.868200
- symbol: Ag # 64
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  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.