R-3c (167)¶

Date page updated: 2018-4-17
Space group type: R-3c (167) / -R 3 2”c
Number of formula units (Z): 6
Phonon raw data: mp-554853-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-554853/
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:
- [     9.1006141199999995,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.5503070599999997,     7.8813630200000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    21.9108461500000011 ] # c
points:
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  mass: 22.989769
- symbol: Na # 2
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- symbol: Na # 3
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- symbol: Na # 4
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- symbol: Na # 5
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  mass: 22.989769
- symbol: Na # 6
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  mass: 22.989769
- symbol: Na # 7
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  mass: 22.989769
- symbol: Na # 8
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  mass: 22.989769
- symbol: Na # 9
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- symbol: Na # 10
  coordinates: [  0.6314557800000000,  0.6314557800000000,  0.7500000000000000 ]
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- symbol: Na # 11
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- symbol: Na # 12
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  mass: 22.989769
- symbol: Na # 13
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  mass: 22.989769
- symbol: Na # 14
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- symbol: Na # 15
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- symbol: Na # 16
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- symbol: Na # 17
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- symbol: Na # 18
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- symbol: Na # 19
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- symbol: Na # 20
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- symbol: Na # 21
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- symbol: Na # 22
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- symbol: Na # 23
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- symbol: Na # 24
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  mass: 22.989769
- symbol: Si # 25
  coordinates: [  0.3333333300000000,  0.3720688200000000,  0.4166666700000000 ]
  mass: 28.085500
- symbol: Si # 26
  coordinates: [  0.3720688200000000,  0.0387354900000000,  0.5833333300000000 ]
  mass: 28.085500
- symbol: Si # 27
  coordinates: [  0.6666666700000000,  0.6279311800000000,  0.5833333300000000 ]
  mass: 28.085500
- symbol: Si # 28
  coordinates: [  0.0387354900000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 28.085500
- symbol: Si # 29
  coordinates: [  0.9612645100000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 28.085500
- symbol: Si # 30
  coordinates: [  0.6279311800000000,  0.9612645100000000,  0.4166666700000000 ]
  mass: 28.085500
- symbol: Si # 31
  coordinates: [  0.0000000000000000,  0.7054021500000000,  0.7500000000000000 ]
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- symbol: Si # 32
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- symbol: Si # 33
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- symbol: Si # 34
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- symbol: Si # 35
  coordinates: [  0.6279311800000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 28.085500
- symbol: Si # 36
  coordinates: [  0.2945978500000000,  0.2945978500000000,  0.7500000000000000 ]
  mass: 28.085500
- symbol: Si # 37
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- symbol: Si # 38
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- symbol: Si # 39
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- symbol: Si # 40
  coordinates: [  0.3720688200000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 28.085500
- symbol: Si # 41
  coordinates: [  0.2945978500000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 28.085500
- symbol: Si # 42
  coordinates: [  0.9612645100000000,  0.6279311800000000,  0.0833333300000000 ]
  mass: 28.085500
- symbol: Sn # 43
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  mass: 118.710000
- symbol: Sn # 44
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- symbol: Sn # 45
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- symbol: Sn # 46
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- symbol: Sn # 47
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- symbol: Sn # 48
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- symbol: Sn # 49
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- symbol: Sn # 50
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- symbol: Sn # 51
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  mass: 118.710000
- symbol: Sn # 52
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8125579300000000 ]
  mass: 118.710000
- symbol: Sn # 53
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5207754100000000 ]
  mass: 118.710000
- symbol: Sn # 54
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0207754100000000 ]
  mass: 118.710000
- symbol: O  # 55
  coordinates: [  0.8180501400000000,  0.7918608300000000,  0.3111923400000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.4961542300000000,  0.6460424400000000,  0.5823244200000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.6460424400000000,  0.1498882100000000,  0.4176755800000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.8486165200000000,  0.3071440200000000,  0.5221409900000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.3071440200000000,  0.4585275000000000,  0.4778590100000000 ]
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- symbol: O  # 60
  coordinates: [  0.5414725000000000,  0.8486165200000000,  0.4778590100000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.6928559800000000,  0.5414725000000000,  0.5221409900000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.4585275000000000,  0.1513834800000000,  0.5221409900000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.1834451300000000,  0.0206242300000000,  0.5843422400000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.8371791000000000,  0.8165548700000000,  0.5843422400000000 ]
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- symbol: O  # 65
  coordinates: [  0.3539575600000000,  0.8501117900000000,  0.5823244200000000 ]
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- symbol: O  # 66
  coordinates: [  0.1819498600000000,  0.2081391700000000,  0.6888076600000000 ]
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- symbol: O  # 67
  coordinates: [  0.0206242300000000,  0.8371791000000000,  0.4156577600000000 ]
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- symbol: O  # 68
  coordinates: [  0.1498882100000000,  0.5038457700000000,  0.5823244200000000 ]
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  coordinates: [  0.8165548700000000,  0.9793757700000000,  0.4156577600000000 ]
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- symbol: O  # 73
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  coordinates: [  0.8501117900000000,  0.4961542300000000,  0.4176755800000000 ]
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- symbol: O  # 76
  coordinates: [  0.7918608300000000,  0.9738106900000000,  0.6888076600000000 ]
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- symbol: O  # 77
  coordinates: [  0.0261893100000000,  0.8180501400000000,  0.6888076600000000 ]
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- symbol: O  # 78
  coordinates: [  0.1513834800000000,  0.6928559800000000,  0.4778590100000000 ]
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- symbol: O  # 79
  coordinates: [  0.4847168100000000,  0.1251941600000000,  0.6445256700000001 ]
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- symbol: O  # 80
  coordinates: [  0.1628209000000000,  0.9793757700000000,  0.9156577600000000 ]
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- symbol: O  # 81
  coordinates: [  0.3127091000000000,  0.4832215400000000,  0.7510089100000000 ]
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- symbol: O  # 82
  coordinates: [  0.5152831900000000,  0.6404773499999999,  0.8554743299999999 ]
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- symbol: O  # 83
  coordinates: [  0.9738106900000000,  0.7918608300000000,  0.8111923400000000 ]
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  coordinates: [  0.2081391700000000,  0.1819498600000000,  0.8111923400000000 ]
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  coordinates: [  0.3595226500000000,  0.8748058399999999,  0.8554743299999999 ]
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  coordinates: [  0.1251941600000000,  0.4847168100000000,  0.8554743299999999 ]
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  coordinates: [  0.5038457700000000,  0.1498882100000000,  0.9176755800000000 ]
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  coordinates: [  0.0206242300000000,  0.1834451300000000,  0.9156577600000000 ]
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  coordinates: [  0.8165548700000000,  0.8371791000000000,  0.9156577600000000 ]
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  coordinates: [  0.4832215400000000,  0.3127091000000000,  0.7489910900000000 ]
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  coordinates: [  0.8294875600000000,  0.5167784600000001,  0.7489910900000000 ]
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- symbol: O  # 98
  coordinates: [  0.6460424400000000,  0.4961542300000000,  0.9176755800000000 ]
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- symbol: O  # 99
  coordinates: [  0.5167784600000001,  0.8294875600000000,  0.7510089100000000 ]
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- symbol: O  # 100
  coordinates: [  0.4585275000000000,  0.3071440200000000,  0.0221409900000000 ]
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  coordinates: [  0.8180501400000000,  0.0261893100000000,  0.8111923400000000 ]
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- symbol: O  # 103
  coordinates: [  0.1513834800000000,  0.4585275000000000,  0.9778590100000000 ]
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- symbol: O  # 104
  coordinates: [  0.8294875600000000,  0.3127091000000000,  0.2489910900000000 ]
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  coordinates: [  0.6404773499999999,  0.1251941600000000,  0.1445256700000000 ]
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  coordinates: [  0.6872909000000000,  0.5167784600000001,  0.2489910900000000 ]
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  coordinates: [  0.5152831900000000,  0.8748058399999999,  0.3554743300000000 ]
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  mass: 15.999400
- symbol: O  # 124
  coordinates: [  0.1251941600000000,  0.6404773499999999,  0.3554743300000000 ]
  mass: 15.999400
- symbol: O  # 125
  coordinates: [  0.3595226500000000,  0.4847168100000000,  0.3554743300000000 ]
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- symbol: O  # 126
  coordinates: [  0.4847168100000000,  0.3595226500000000,  0.1445256700000000 ]
  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
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.