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-553912-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-553912/
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:
- [     9.2087291899999997,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.6043646000000003,     7.9749934099999997,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    23.0717625800000015 ] # c
points:
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  mass: 22.989769
- symbol: Na # 2
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  mass: 22.989769
- symbol: Na # 3
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  mass: 22.989769
- symbol: Na # 4
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  mass: 22.989769
- symbol: Na # 5
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  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 22.989769
- symbol: Zr # 7
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  mass: 91.224000
- symbol: Zr # 8
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  mass: 91.224000
- symbol: Zr # 9
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- symbol: Zr # 10
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  mass: 91.224000
- symbol: Zr # 11
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  mass: 91.224000
- symbol: Zr # 12
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  mass: 91.224000
- symbol: Zr # 13
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  mass: 91.224000
- symbol: Zr # 14
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  mass: 91.224000
- symbol: Zr # 15
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  mass: 91.224000
- symbol: Zr # 16
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  mass: 91.224000
- symbol: Zr # 17
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  mass: 91.224000
- symbol: Zr # 18
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  mass: 91.224000
- symbol: As # 19
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- symbol: As # 20
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- symbol: As # 21
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- symbol: As # 22
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- symbol: As # 23
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- symbol: As # 24
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- symbol: As # 25
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- symbol: As # 26
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- symbol: As # 27
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- symbol: As # 28
  coordinates: [  0.9574171299999999,  0.3333333300000000,  0.5833333300000000 ]
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- symbol: As # 29
  coordinates: [  0.6240838000000000,  0.9574171299999999,  0.4166666700000000 ]
  mass: 74.921600
- symbol: As # 30
  coordinates: [  0.3759162000000000,  0.0425828700000000,  0.5833333300000000 ]
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- symbol: As # 31
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- symbol: As # 32
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- symbol: As # 33
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- symbol: As # 34
  coordinates: [  0.6240838000000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 74.921600
- symbol: As # 35
  coordinates: [  0.2907504600000000,  0.2907504600000000,  0.7500000000000000 ]
  mass: 74.921600
- symbol: As # 36
  coordinates: [  0.0425828700000000,  0.3759162000000000,  0.9166666700000000 ]
  mass: 74.921600
- symbol: O  # 37
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  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.9771139700000000,  0.8159488300000000,  0.0833841300000000 ]
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- symbol: O  # 39
  coordinates: [  0.4857138000000000,  0.3435336400000000,  0.1429618500000000 ]
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- symbol: O  # 40
  coordinates: [  0.3562193700000000,  0.5055015200000000,  0.0832825400000000 ]
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- symbol: O  # 41
  coordinates: [  0.9897996900000000,  0.1809528600000000,  0.3096285200000000 ]
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- symbol: O  # 42
  coordinates: [  0.1840511700000000,  0.1611651500000000,  0.0833841300000000 ]
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- symbol: O  # 43
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- symbol: O  # 44
  coordinates: [  0.1721681900000000,  0.4826155000000000,  0.2500507900000000 ]
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- symbol: O  # 45
  coordinates: [  0.3104473000000000,  0.8278318099999999,  0.2500507900000000 ]
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- symbol: O  # 46
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- symbol: O  # 47
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- symbol: O  # 49
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- symbol: O  # 50
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- symbol: O  # 51
  coordinates: [  0.8278318099999999,  0.3104473000000000,  0.2499492100000000 ]
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- symbol: O  # 52
  coordinates: [  0.8190471400000000,  0.8088468200000000,  0.3096285200000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.4944984800000000,  0.8507178399999999,  0.0832825400000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.8578198500000001,  0.5142862000000000,  0.1429618500000000 ]
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- symbol: O  # 55
  coordinates: [  0.6564663600000000,  0.1421801500000000,  0.1429618500000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.1492821600000000,  0.6437806300000000,  0.0832825400000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.5173845000000000,  0.6895527000000000,  0.2500507900000000 ]
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- symbol: O  # 58
  coordinates: [  0.4755134900000000,  0.3231330200000000,  0.0237048100000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.1911531800000000,  0.0102003100000000,  0.3096285200000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.8388348500000000,  0.0228860300000000,  0.0833841300000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.3435336400000000,  0.4857138000000000,  0.3570381500000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.6437806300000000,  0.1492821600000000,  0.4167174600000000 ]
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- symbol: O  # 63
  coordinates: [  0.1523804700000000,  0.6768669800000000,  0.4762951900000000 ]
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  coordinates: [  0.0228860300000000,  0.8388348500000000,  0.4166158700000000 ]
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  coordinates: [  0.6564663600000000,  0.5142862000000000,  0.6429618499999999 ]
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  coordinates: [  0.8507178399999999,  0.4944984800000000,  0.4167174600000000 ]
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  coordinates: [  0.8476195300000000,  0.3231330200000000,  0.5237048100000000 ]
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  coordinates: [  0.6768669800000000,  0.5244865100000000,  0.5237048100000000 ]
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- symbol: O  # 75
  coordinates: [  0.4944984800000000,  0.6437806300000000,  0.5832825400000000 ]
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- symbol: O  # 76
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- symbol: O  # 80
  coordinates: [  0.8159488300000000,  0.9771139700000000,  0.4166158700000000 ]
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- symbol: O  # 81
  coordinates: [  0.1840511700000000,  0.0228860300000000,  0.5833841300000000 ]
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- symbol: O  # 82
  coordinates: [  0.1421801500000000,  0.6564663600000000,  0.3570381500000000 ]
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- symbol: O  # 83
  coordinates: [  0.8578198500000001,  0.3435336400000000,  0.6429618499999999 ]
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- symbol: O  # 84
  coordinates: [  0.5055015200000000,  0.3562193700000000,  0.4167174600000000 ]
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- symbol: O  # 101
  coordinates: [  0.8278318099999999,  0.5173845000000000,  0.7499492100000000 ]
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- symbol: O  # 102
  coordinates: [  0.1911531800000000,  0.1809528600000000,  0.8096285200000000 ]
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- symbol: O  # 103
  coordinates: [  0.9897996900000000,  0.8088468200000000,  0.8096285200000000 ]
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- symbol: O  # 104
  coordinates: [  0.4826155000000000,  0.3104473000000000,  0.7499492100000000 ]
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- symbol: O  # 105
  coordinates: [  0.8507178399999999,  0.3562193700000000,  0.9167174600000000 ]
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- symbol: O  # 106
  coordinates: [  0.8088468200000000,  0.9897996900000000,  0.6903714800000000 ]
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- symbol: O  # 107
  coordinates: [  0.5244865100000000,  0.6768669800000000,  0.9762951900000000 ]
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- symbol: O  # 108
  coordinates: [  0.1721681900000000,  0.6895527000000000,  0.7500507900000000 ]
  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
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.