R3c (161)¶

Date page updated: 2018-4-17
Space group type: R3c (161) / R 3 -2”c
Number of formula units (Z): 6
Phonon raw data: mp-39140-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-39140/
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:
- [    12.4214882000000006,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -6.2107441100000003,    10.7573243400000003,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    15.0633891200000001 ] # c
points:
- symbol: Al # 1
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  mass: 26.981539
- symbol: Al # 2
  coordinates: [  0.9988739300000000,  0.2490131600000000,  0.2511868000000000 ]
  mass: 26.981539
- symbol: Al # 3
  coordinates: [  0.2501392200000000,  0.0011260700000000,  0.2511868000000000 ]
  mass: 26.981539
- symbol: Al # 4
  coordinates: [  0.0843201700000000,  0.6677927400000000,  0.4178534700000000 ]
  mass: 26.981539
- symbol: Al # 5
  coordinates: [  0.3322072600000000,  0.4165274400000000,  0.4178534700000000 ]
  mass: 26.981539
- symbol: Al # 6
  coordinates: [  0.7509868400000000,  0.7498607800000000,  0.2511868000000000 ]
  mass: 26.981539
- symbol: Al # 7
  coordinates: [  0.2501392200000000,  0.2490131600000000,  0.7511868000000000 ]
  mass: 26.981539
- symbol: Al # 8
  coordinates: [  0.6655406000000000,  0.5823465000000000,  0.5845201300000000 ]
  mass: 26.981539
- symbol: Al # 9
  coordinates: [  0.9168058900000000,  0.3344594000000000,  0.5845201300000000 ]
  mass: 26.981539
- symbol: Al # 10
  coordinates: [  0.7509868400000000,  0.0011260700000000,  0.7511868000000000 ]
  mass: 26.981539
- symbol: Al # 11
  coordinates: [  0.9988739300000000,  0.7498607800000000,  0.7511868000000000 ]
  mass: 26.981539
- symbol: Al # 12
  coordinates: [  0.4176535000000000,  0.0831941100000000,  0.5845201300000000 ]
  mass: 26.981539
- symbol: Al # 13
  coordinates: [  0.9168058900000000,  0.5823465000000000,  0.0845201300000000 ]
  mass: 26.981539
- symbol: Al # 14
  coordinates: [  0.3322072600000000,  0.9156798300000000,  0.9178534699999999 ]
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- symbol: Al # 15
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- symbol: Al # 16
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  mass: 26.981539
- symbol: Al # 17
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  mass: 26.981539
- symbol: Al # 18
  coordinates: [  0.0843201700000000,  0.4165274400000000,  0.9178534699999999 ]
  mass: 26.981539
- symbol: H  # 19
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  mass: 1.007940
- symbol: H  # 20
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  mass: 1.007940
- symbol: H  # 21
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- symbol: H  # 22
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  mass: 1.007940
- symbol: H  # 23
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  mass: 1.007940
- symbol: H  # 24
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  mass: 1.007940
- symbol: Na # 25
  coordinates: [  0.5496784900000000,  0.7752254000000000,  0.6180896100000000 ]
  mass: 22.989769
- symbol: Na # 26
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  mass: 22.989769
- symbol: Na # 27
  coordinates: [  0.8922135800000000,  0.1085587400000000,  0.4514229400000000 ]
  mass: 22.989769
- symbol: Na # 28
  coordinates: [  0.8914412600000000,  0.7836548400000000,  0.4514229400000000 ]
  mass: 22.989769
- symbol: Na # 29
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6474774100000000 ]
  mass: 22.989769
- symbol: Na # 30
  coordinates: [  0.2163451600000000,  0.1077864200000000,  0.4514229400000000 ]
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- symbol: Na # 31
  coordinates: [  0.2255469100000000,  0.4503215100000000,  0.6180896100000000 ]
  mass: 22.989769
- symbol: Na # 32
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- symbol: Na # 33
  coordinates: [  0.2163451600000000,  0.1085587400000000,  0.9514229400000001 ]
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- symbol: Na # 34
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4808107400000000 ]
  mass: 22.989769
- symbol: Na # 35
  coordinates: [  0.5588802500000000,  0.4418920700000000,  0.7847562700000000 ]
  mass: 22.989769
- symbol: Na # 36
  coordinates: [  0.5581079300000000,  0.1169881800000000,  0.7847562700000000 ]
  mass: 22.989769
- symbol: Na # 37
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9808107400000000 ]
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- symbol: Na # 38
  coordinates: [  0.8830118200000000,  0.4411197500000000,  0.7847562700000000 ]
  mass: 22.989769
- symbol: Na # 39
  coordinates: [  0.8922135800000000,  0.7836548400000000,  0.9514229400000001 ]
  mass: 22.989769
- symbol: Na # 40
  coordinates: [  0.8914412600000000,  0.1077864200000000,  0.9514229400000001 ]
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- symbol: Na # 41
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- symbol: Na # 42
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- symbol: Na # 43
  coordinates: [  0.2255469100000000,  0.7752254000000000,  0.1180896100000000 ]
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- symbol: Na # 44
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- symbol: Na # 45
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- symbol: Na # 46
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- symbol: Na # 47
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- symbol: Na # 48
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- symbol: O  # 49
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- symbol: O  # 50
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- symbol: O  # 51
  coordinates: [  0.7121954900000000,  0.7140949300000000,  0.3633237400000000 ]
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- symbol: O  # 52
  coordinates: [  0.6134333900000000,  0.6676488500000000,  0.5233025200000000 ]
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- symbol: O  # 53
  coordinates: [  0.9006695100000000,  0.0887024700000000,  0.2358638500000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.6192384000000000,  0.9544711800000000,  0.5299904100000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.9112975300000000,  0.8119670600000000,  0.2358638500000000 ]
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- symbol: O  # 56
  coordinates: [  0.8058545300000000,  0.1851256600000000,  0.5487846900000000 ]
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- symbol: O  # 57
  coordinates: [  0.9990178199999999,  0.7198999400000000,  0.3566358500000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.0018994200000000,  0.2878045100000000,  0.3633237400000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.8148743400000000,  0.6207288800000000,  0.5487846900000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.7126044499999999,  0.8517923300000000,  0.7154513600000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.1880329400000000,  0.0993304900000000,  0.2358638500000000 ]
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- symbol: O  # 62
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4852239700000000 ]
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  coordinates: [  0.0542154500000000,  0.3865666100000000,  0.5233025200000000 ]
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  coordinates: [  0.0455288200000000,  0.6647672400000000,  0.5299904100000000 ]
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  coordinates: [  0.1880329400000000,  0.0887024700000000,  0.7358638500000000 ]
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  coordinates: [  0.3792711200000000,  0.1941454700000000,  0.5487846900000000 ]
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  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3185573100000000 ]
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  coordinates: [  0.3875487900000000,  0.3343155100000000,  0.6899691800000000 ]
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  coordinates: [  0.2859050700000000,  0.2878045100000000,  0.8633237400000000 ]
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  coordinates: [  0.5779642000000000,  0.1453003900000000,  0.5691971900000000 ]
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  coordinates: [  0.4725212000000000,  0.5184589900000000,  0.8821180199999999 ]
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  coordinates: [  0.6656844900000000,  0.0532332700000000,  0.6899691800000000 ]
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  coordinates: [  0.6685660900000000,  0.6211378500000000,  0.6966570700000000 ]
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  coordinates: [  0.4815410100000000,  0.9540622200000000,  0.8821180199999999 ]
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  coordinates: [  0.3792711200000000,  0.1851256600000000,  0.0487846900000000 ]
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  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8185573100000000 ]
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  coordinates: [  0.7208821200000000,  0.7198999400000000,  0.8566358500000000 ]
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- symbol: O  # 90
  coordinates: [  0.7121954900000000,  0.9981005800000000,  0.8633237400000000 ]
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  coordinates: [  0.5673361800000000,  0.1453003900000000,  0.0691971900000000 ]
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  coordinates: [  0.9467667300000000,  0.6124512100000000,  0.6899691800000000 ]
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  coordinates: [  0.8058545300000000,  0.6207288800000000,  0.0487846900000000 ]
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  coordinates: [  0.9990178199999999,  0.2791178800000000,  0.8566358500000000 ]
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  coordinates: [  0.8148743400000000,  0.1941454700000000,  0.0487846900000000 ]
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  coordinates: [  0.0018994200000000,  0.7140949300000000,  0.8633237400000000 ]
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  coordinates: [  0.0459377800000000,  0.5274788000000000,  0.8821180199999999 ]
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- symbol: O  # 101
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6518906400000000 ]
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- symbol: O  # 102
  coordinates: [  0.0542154500000000,  0.6676488500000000,  0.0233025200000000 ]
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  coordinates: [  0.0455288200000000,  0.3807616000000000,  0.0299904100000000 ]
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  coordinates: [  0.9467667300000000,  0.3343155100000000,  0.1899691800000000 ]
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  coordinates: [  0.2340028500000000,  0.7553691300000001,  0.9025305200000000 ]
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  coordinates: [  0.9525717400000000,  0.6211378500000000,  0.1966570700000000 ]
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  coordinates: [  0.2446308700000000,  0.4786337200000000,  0.9025305200000000 ]
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  coordinates: [  0.6134333900000000,  0.9457845499999999,  0.0233025200000000 ]
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  coordinates: [  0.2446308700000000,  0.7659971500000000,  0.4025305200000000 ]
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- symbol: O  # 120
  coordinates: [  0.6192384000000000,  0.6647672400000000,  0.0299904100000000 ]
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- symbol: O  # 121
  coordinates: [  0.4725212000000000,  0.9540622200000000,  0.3821180200000000 ]
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- symbol: O  # 122
  coordinates: [  0.6656844900000000,  0.6124512100000000,  0.1899691800000000 ]
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- symbol: O  # 123
  coordinates: [  0.4815410100000000,  0.5274788000000000,  0.3821180200000000 ]
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- symbol: O  # 124
  coordinates: [  0.6685660900000000,  0.0474282600000000,  0.1966570700000000 ]
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- symbol: O  # 125
  coordinates: [  0.5213662800000000,  0.7553691300000001,  0.4025305200000000 ]
  mass: 15.999400
- symbol: O  # 126
  coordinates: [  0.7126044499999999,  0.8608121300000000,  0.2154513600000000 ]
  mass: 15.999400
- symbol: Si # 127
  coordinates: [  0.2488521700000000,  0.9997774100000000,  0.7511194600000000 ]
  mass: 28.085500
- symbol: Si # 128
  coordinates: [  0.7509252300000000,  0.9997774100000000,  0.2511194600000000 ]
  mass: 28.085500
- symbol: Si # 129
  coordinates: [  0.0002225900000000,  0.7511478300000000,  0.2511194600000000 ]
  mass: 28.085500
- symbol: Si # 130
  coordinates: [  0.2488521700000000,  0.2490747700000000,  0.2511194600000000 ]
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- symbol: Si # 131
  coordinates: [  0.7509252300000000,  0.7511478300000000,  0.7511194600000000 ]
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- symbol: Si # 132
  coordinates: [  0.0002225900000000,  0.2490747700000000,  0.7511194600000000 ]
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- symbol: Si # 133
  coordinates: [  0.9155188399999999,  0.3331107400000000,  0.0844527900000000 ]
  mass: 28.085500
- symbol: Si # 134
  coordinates: [  0.4175919000000000,  0.3331107400000000,  0.5844527900000001 ]
  mass: 28.085500
- symbol: Si # 135
  coordinates: [  0.6668892600000000,  0.0844811600000000,  0.5844527900000001 ]
  mass: 28.085500
- symbol: Si # 136
  coordinates: [  0.9155188399999999,  0.5824081000000000,  0.5844527900000001 ]
  mass: 28.085500
- symbol: Si # 137
  coordinates: [  0.4175919000000000,  0.0844811600000000,  0.0844527900000000 ]
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- symbol: Si # 138
  coordinates: [  0.6668892600000000,  0.5824081000000000,  0.0844527900000000 ]
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- symbol: Si # 139
  coordinates: [  0.5821855100000000,  0.6664440700000001,  0.4177861300000000 ]
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- symbol: Si # 140
  coordinates: [  0.0842585700000000,  0.6664440700000001,  0.9177861300000000 ]
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- symbol: Si # 141
  coordinates: [  0.3335559300000000,  0.4178144900000000,  0.9177861300000000 ]
  mass: 28.085500
- symbol: Si # 142
  coordinates: [  0.5821855100000000,  0.9157414300000000,  0.9177861300000000 ]
  mass: 28.085500
- symbol: Si # 143
  coordinates: [  0.0842585700000000,  0.4178144900000000,  0.4177861300000000 ]
  mass: 28.085500
- symbol: Si # 144
  coordinates: [  0.3335559300000000,  0.9157414300000000,  0.4177861300000000 ]
  mass: 28.085500
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
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- 27
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- 30
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- 36
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- 144
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.