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-23347-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-23347/

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:
- [    13.9660702699999995,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -6.9830351300000002,    12.0949716400000007,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    17.3989779599999999 ] # c
points:
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  mass: 85.467800
- symbol: Rb # 2
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 85.467800
- symbol: Rb # 3
  coordinates: [  0.3804828500000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 85.467800
- symbol: Rb # 4
  coordinates: [  0.0000000000000000,  0.3804828500000000,  0.2500000000000000 ]
  mass: 85.467800
- symbol: Rb # 5
  coordinates: [  0.6195171500000000,  0.6195171500000000,  0.2500000000000000 ]
  mass: 85.467800
- symbol: Rb # 6
  coordinates: [  0.2861838100000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 85.467800
- symbol: Rb # 7
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  mass: 85.467800
- symbol: Rb # 8
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  mass: 85.467800
- symbol: Rb # 9
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- symbol: Rb # 10
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  mass: 85.467800
- symbol: Rb # 11
  coordinates: [  0.0471495200000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 85.467800
- symbol: Rb # 12
  coordinates: [  0.6666666700000000,  0.7138161900000000,  0.5833333300000000 ]
  mass: 85.467800
- symbol: Rb # 13
  coordinates: [  0.2861838100000000,  0.9528504800000001,  0.5833333300000000 ]
  mass: 85.467800
- symbol: Rb # 14
  coordinates: [  0.9528504800000001,  0.6666666700000000,  0.4166666700000000 ]
  mass: 85.467800
- symbol: Rb # 15
  coordinates: [  0.3333333300000000,  0.2861838100000000,  0.4166666700000000 ]
  mass: 85.467800
- symbol: Rb # 16
  coordinates: [  0.7138161900000000,  0.0471495200000000,  0.4166666700000000 ]
  mass: 85.467800
- symbol: Rb # 17
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 85.467800
- symbol: Rb # 18
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 85.467800
- symbol: Rb # 19
  coordinates: [  0.7138161900000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 85.467800
- symbol: Rb # 20
  coordinates: [  0.3333333300000000,  0.0471495200000000,  0.9166666700000000 ]
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- symbol: Rb # 21
  coordinates: [  0.9528504800000001,  0.2861838100000000,  0.9166666700000000 ]
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- symbol: Rb # 22
  coordinates: [  0.6195171500000000,  0.0000000000000000,  0.7500000000000000 ]
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- symbol: Rb # 23
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  mass: 85.467800
- symbol: Rb # 24
  coordinates: [  0.3804828500000000,  0.3804828500000000,  0.7500000000000000 ]
  mass: 85.467800
- symbol: I  # 25
  coordinates: [  0.4950691700000000,  0.6341073100000000,  0.0643201400000000 ]
  mass: 126.904470
- symbol: I  # 26
  coordinates: [  0.4723714800000000,  0.3007739800000000,  0.2309868100000000 ]
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- symbol: I  # 27
  coordinates: [  0.8284025000000000,  0.5276285200000000,  0.2309868100000000 ]
  mass: 126.904470
- symbol: I  # 28
  coordinates: [  0.1715975000000000,  0.6992260200000000,  0.2690131900000000 ]
  mass: 126.904470
- symbol: I  # 29
  coordinates: [  0.6992260200000000,  0.1715975000000000,  0.2309868100000000 ]
  mass: 126.904470
- symbol: I  # 30
  coordinates: [  0.3007739800000000,  0.4723714800000000,  0.2690131900000000 ]
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- symbol: I  # 31
  coordinates: [  0.5276285200000000,  0.8284025000000000,  0.2690131900000000 ]
  mass: 126.904470
- symbol: I  # 32
  coordinates: [  0.3658926900000000,  0.8609618500000000,  0.0643201400000000 ]
  mass: 126.904470
- symbol: I  # 33
  coordinates: [  0.8382641700000000,  0.8057048100000000,  0.1023465200000000 ]
  mass: 126.904470
- symbol: I  # 34
  coordinates: [  0.1942951900000000,  0.0325593500000000,  0.1023465200000000 ]
  mass: 126.904470
- symbol: I  # 35
  coordinates: [  0.9674406500000000,  0.1617358300000000,  0.1023465200000000 ]
  mass: 126.904470
- symbol: I  # 36
  coordinates: [  0.1390381500000000,  0.5049308300000001,  0.0643201400000000 ]
  mass: 126.904470
- symbol: I  # 37
  coordinates: [  0.1617358300000000,  0.9674406500000000,  0.3976534800000000 ]
  mass: 126.904470
- symbol: I  # 38
  coordinates: [  0.1390381500000000,  0.6341073100000000,  0.5643201400000000 ]
  mass: 126.904470
- symbol: I  # 39
  coordinates: [  0.4950691700000000,  0.8609618500000000,  0.5643201400000000 ]
  mass: 126.904470
- symbol: I  # 40
  coordinates: [  0.8382641700000000,  0.0325593500000000,  0.6023465200000000 ]
  mass: 126.904470
- symbol: I  # 41
  coordinates: [  0.3658926900000000,  0.5049308300000001,  0.5643201400000000 ]
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- symbol: I  # 42
  coordinates: [  0.9674406500000000,  0.8057048100000000,  0.6023465200000000 ]
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- symbol: I  # 43
  coordinates: [  0.1942951900000000,  0.1617358300000000,  0.6023465200000000 ]
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- symbol: I  # 44
  coordinates: [  0.0325593500000000,  0.1942951900000000,  0.3976534800000000 ]
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- symbol: I  # 45
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- symbol: I  # 47
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- symbol: I  # 48
  coordinates: [  0.8057048100000000,  0.8382641700000000,  0.3976534800000000 ]
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- symbol: I  # 49
  coordinates: [  0.8284025000000000,  0.3007739800000000,  0.7309868100000000 ]
  mass: 126.904470
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  coordinates: [  0.8057048100000000,  0.9674406500000000,  0.8976534800000000 ]
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- symbol: I  # 51
  coordinates: [  0.1617358300000000,  0.1942951900000000,  0.8976534800000000 ]
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- symbol: I  # 52
  coordinates: [  0.5049308300000001,  0.3658926900000000,  0.9356798600000000 ]
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  coordinates: [  0.0325593500000000,  0.8382641700000000,  0.8976534800000000 ]
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- symbol: I  # 54
  coordinates: [  0.6341073100000000,  0.1390381500000000,  0.9356798600000000 ]
  mass: 126.904470
- symbol: I  # 55
  coordinates: [  0.8609618500000000,  0.4950691700000000,  0.9356798600000000 ]
  mass: 126.904470
- symbol: I  # 56
  coordinates: [  0.6992260200000000,  0.5276285200000000,  0.7309868100000000 ]
  mass: 126.904470
- symbol: I  # 57
  coordinates: [  0.1715975000000000,  0.4723714800000000,  0.7690131900000000 ]
  mass: 126.904470
- symbol: I  # 58
  coordinates: [  0.5276285200000000,  0.6992260200000000,  0.7690131900000000 ]
  mass: 126.904470
- symbol: I  # 59
  coordinates: [  0.3007739800000000,  0.8284025000000000,  0.7690131900000000 ]
  mass: 126.904470
- symbol: I  # 60
  coordinates: [  0.4723714800000000,  0.1715975000000000,  0.7309868100000000 ]
  mass: 126.904470
- symbol: Yb # 61
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 173.040000
- symbol: Yb # 62
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
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- symbol: Yb # 63
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 173.040000
- symbol: Yb # 64
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
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- symbol: Yb # 65
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 173.040000
- symbol: Yb # 66
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 173.040000
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

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.