C222_1 (20)¶

Date page updated: 2018-4-17
Space group type: C222_1 (20) / C 2c 2
Number of formula units (Z): 16
Phonon raw data: mp-558568-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-558568/
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:
- [    10.9915039199999995,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.4856308100000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    16.7296196799999990 ] # c
points:
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  mass: 85.467800
- symbol: Rb # 2
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- symbol: Rb # 3
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- symbol: Rb # 4
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- symbol: Rb # 5
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- symbol: Rb # 6
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- symbol: Rb # 7
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- symbol: Rb # 8
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- symbol: Rb # 9
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- symbol: Rb # 10
  coordinates: [  0.3022222100000000,  0.2478155700000000,  0.7329537900000000 ]
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- symbol: Rb # 11
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- symbol: Rb # 12
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- symbol: Rb # 13
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- symbol: Rb # 14
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- symbol: Rb # 15
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- symbol: Rb # 16
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- symbol: Rb # 17
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- symbol: Rb # 18
  coordinates: [  0.5404029299999999,  0.5000000000000000,  0.5000000000000000 ]
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- symbol: Rb # 19
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- symbol: Rb # 20
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- symbol: Rb # 21
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- symbol: Rb # 22
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- symbol: Rb # 23
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- symbol: Rb # 24
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  mass: 85.467800
- symbol: Rb # 25
  coordinates: [  0.9900099500000000,  0.7486617100000000,  0.3591788000000000 ]
  mass: 85.467800
- symbol: Rb # 26
  coordinates: [  0.8022222100000000,  0.7478155700000000,  0.7329537900000000 ]
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- symbol: Rb # 27
  coordinates: [  0.8022222100000000,  0.2521844300000000,  0.2670462100000000 ]
  mass: 85.467800
- symbol: Rb # 28
  coordinates: [  0.9422480100000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 85.467800
- symbol: Rb # 29
  coordinates: [  0.0099900500000000,  0.2513382900000000,  0.8591788000000000 ]
  mass: 85.467800
- symbol: Rb # 30
  coordinates: [  0.1977777900000000,  0.2521844300000000,  0.2329537900000000 ]
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- symbol: Rb # 31
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  mass: 85.467800
- symbol: Rb # 32
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  mass: 85.467800
- symbol: Cd # 33
  coordinates: [  0.5278242399999999,  0.2513961800000000,  0.5940485000000000 ]
  mass: 112.411000
- symbol: Cd # 34
  coordinates: [  0.4721757600000000,  0.7486038200000000,  0.0940485000000000 ]
  mass: 112.411000
- symbol: Cd # 35
  coordinates: [  0.5278242399999999,  0.7486038200000000,  0.4059515000000000 ]
  mass: 112.411000
- symbol: Cd # 36
  coordinates: [  0.4721757600000000,  0.2513961800000000,  0.9059515000000000 ]
  mass: 112.411000
- symbol: Cd # 37
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  mass: 112.411000
- symbol: Cd # 38
  coordinates: [  0.7668142600000000,  0.9867274700000001,  0.8425069200000000 ]
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- symbol: Cd # 39
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- symbol: Cd # 40
  coordinates: [  0.2331857400000000,  0.0132725300000000,  0.3425069200000000 ]
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- symbol: Cd # 41
  coordinates: [  0.0278242400000000,  0.7513961800000000,  0.5940485000000000 ]
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- symbol: Cd # 42
  coordinates: [  0.9721757600000001,  0.2486038200000000,  0.0940485000000000 ]
  mass: 112.411000
- symbol: Cd # 43
  coordinates: [  0.0278242400000000,  0.2486038200000000,  0.4059515000000000 ]
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- symbol: Cd # 44
  coordinates: [  0.9721757600000001,  0.7513961800000000,  0.9059515000000000 ]
  mass: 112.411000
- symbol: Cd # 45
  coordinates: [  0.7331857400000000,  0.4867274700000000,  0.6574930800000000 ]
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- symbol: Cd # 46
  coordinates: [  0.2668142600000000,  0.4867274700000000,  0.8425069200000000 ]
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- symbol: Cd # 47
  coordinates: [  0.2668142600000000,  0.5132725299999999,  0.1574930800000000 ]
  mass: 112.411000
- symbol: Cd # 48
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  mass: 112.411000
- symbol: Si # 49
  coordinates: [  0.2473121400000000,  0.2355032800000000,  0.5074726200000000 ]
  mass: 28.085500
- symbol: Si # 50
  coordinates: [  0.2473121400000000,  0.7644967200000000,  0.4925273800000000 ]
  mass: 28.085500
- symbol: Si # 51
  coordinates: [  0.5000000000000000,  0.0173689900000000,  0.7500000000000000 ]
  mass: 28.085500
- symbol: Si # 52
  coordinates: [  0.5000000000000000,  0.4932553900000000,  0.7500000000000000 ]
  mass: 28.085500
- symbol: Si # 53
  coordinates: [  0.7526878600000000,  0.7644967200000000,  0.0074726200000000 ]
  mass: 28.085500
- symbol: Si # 54
  coordinates: [  0.7526878600000000,  0.2355032800000000,  0.9925273800000000 ]
  mass: 28.085500
- symbol: Si # 55
  coordinates: [  0.5000000000000000,  0.5067446100000000,  0.2500000000000000 ]
  mass: 28.085500
- symbol: Si # 56
  coordinates: [  0.5000000000000000,  0.9826310100000000,  0.2500000000000000 ]
  mass: 28.085500
- symbol: Si # 57
  coordinates: [  0.7473121400000000,  0.7355032800000000,  0.5074726200000000 ]
  mass: 28.085500
- symbol: Si # 58
  coordinates: [  0.7473121400000000,  0.2644967200000000,  0.4925273800000000 ]
  mass: 28.085500
- symbol: Si # 59
  coordinates: [  0.0000000000000000,  0.5173689900000000,  0.7500000000000000 ]
  mass: 28.085500
- symbol: Si # 60
  coordinates: [  0.0000000000000000,  0.9932553900000000,  0.7500000000000000 ]
  mass: 28.085500
- symbol: Si # 61
  coordinates: [  0.2526878600000000,  0.2644967200000000,  0.0074726200000000 ]
  mass: 28.085500
- symbol: Si # 62
  coordinates: [  0.2526878600000000,  0.7355032800000000,  0.9925273800000000 ]
  mass: 28.085500
- symbol: Si # 63
  coordinates: [  0.0000000000000000,  0.0067446100000000,  0.2500000000000000 ]
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- symbol: Si # 64
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  mass: 28.085500
- symbol: O  # 65
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  coordinates: [  0.9842431600000000,  0.4014636100000000,  0.1693724800000000 ]
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  coordinates: [  0.6224770400000000,  0.4242500100000000,  0.2446803600000000 ]
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- symbol: O  # 127
  coordinates: [  0.1243023600000000,  0.8084010100000000,  0.9829568200000000 ]
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  coordinates: [  0.8756976400000001,  0.1915989900000000,  0.4829568200000000 ]
  mass: 15.999400
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
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
- 105
- 106
- 107
- 108
- 109
- 110
- 111
- 112
- 113
- 114
- 115
- 116
- 117
- 118
- 119
- 120
- 121
- 122
- 123
- 124
- 125
- 126
- 127
- 128
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.