R-3 (148)¶

Date page updated: 2018-4-17
Space group type: R-3 (148) / -R 3
Number of formula units (Z): 6
Phonon raw data: mp-23559-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-23559/
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:
- [     9.6573024400000005,     0.0000000100000000,     0.0000000000000000 ] # a
- [    -4.8286512300000002,     8.3634692299999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    14.2858246500000003 ] # c
points:
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  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.3671933600000000,  0.4287795800000000,  0.2103508700000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.5712204200000000,  0.9384137800000000,  0.2103508700000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.6050804500000000,  0.7005266900000000,  0.1229824600000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.2994733100000000,  0.9045537500000000,  0.1229824600000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.0954462500000000,  0.3949195500000000,  0.1229824600000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.5225059600000000,  0.8197428300000000,  0.3937045000000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.1802571700000000,  0.7027631400000000,  0.3937045000000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.8247205000000000,  0.2894512900000000,  0.2406877600000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.4647307900000000,  0.1752795000000000,  0.2406877600000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.7105487100000000,  0.5352692100000001,  0.2406877600000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.8419461700000000,  0.0438820400000000,  0.0926455700000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.2019358700000000,  0.1580538300000000,  0.0926455700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.9561179600000000,  0.7980641300000000,  0.0926455700000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.3694298100000000,  0.8558393000000000,  0.9396288400000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.4864094900000000,  0.6305701900000000,  0.9396288400000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.1441607000000000,  0.5135905100000000,  0.9396288400000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2972368600000000,  0.4774940400000000,  0.3937045000000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.7282528900000000,  0.9661399700000000,  0.5436842000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.0338600300000000,  0.7621129200000000,  0.5436842000000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.2378870800000000,  0.2717471100000000,  0.5436842000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.2717471100000000,  0.0338600300000000,  0.4563158000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9661399700000000,  0.2378870800000000,  0.4563158000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7621129200000000,  0.7282528900000000,  0.4563158000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.1891726300000000,  0.1530761600000000,  0.7270378300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8469238400000000,  0.0360964700000000,  0.7270378300000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4913871600000000,  0.6227846200000000,  0.5740211000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1313974600000000,  0.5086128400000000,  0.5740211000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3772153800000000,  0.8686025400000000,  0.5740211000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5086128400000000,  0.3772153800000000,  0.4259789000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8686025400000000,  0.4913871600000000,  0.4259789000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6227846200000000,  0.1313974600000000,  0.4259789000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0360964700000000,  0.1891726300000000,  0.2729621700000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1530761600000000,  0.9639035300000000,  0.2729621700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8108273700000000,  0.8469238400000000,  0.2729621700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9639035300000000,  0.8108273700000000,  0.7270378300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3949195500000000,  0.2994733100000000,  0.8770175400000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7005266900000000,  0.0954462500000000,  0.8770175400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.9045537500000000,  0.6050804500000000,  0.8770175400000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.9384137800000000,  0.3671933600000000,  0.7896491300000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.6328066400000000,  0.5712204200000000,  0.7896491300000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.4287795800000000,  0.0615862200000000,  0.7896491300000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8558393000000000,  0.4864094900000000,  0.0603711600000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.5135905100000000,  0.3694298100000000,  0.0603711600000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.1580538300000000,  0.9561179600000000,  0.9073544300000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7980641300000000,  0.8419461700000000,  0.9073544300000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.0438820400000000,  0.2019358700000000,  0.9073544300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1752795000000000,  0.7105487100000000,  0.7593122400000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.5352692100000001,  0.8247205000000000,  0.7593122400000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.2894512900000000,  0.4647307900000000,  0.7593122400000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.7027631400000000,  0.5225059600000000,  0.6062955000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8197428300000000,  0.2972368600000000,  0.6062955000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.4774940400000000,  0.1802571700000000,  0.6062955000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.6305701900000000,  0.1441607000000000,  0.0603711600000000 ]
  mass: 15.999400
- symbol: In # 55
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4891491000000000 ]
  mass: 114.818000
- symbol: In # 56
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8441842400000000 ]
  mass: 114.818000
- symbol: In # 57
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8224824300000000 ]
  mass: 114.818000
- symbol: In # 58
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1775175700000000 ]
  mass: 114.818000
- symbol: In # 59
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1558157600000000 ]
  mass: 114.818000
- symbol: In # 60
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5108509000000000 ]
  mass: 114.818000
- symbol: I  # 61
  coordinates: [  0.6249968800000000,  0.9531469500000000,  0.0852859600000000 ]
  mass: 126.904470
- symbol: I  # 62
  coordinates: [  0.6198136100000000,  0.6614833900000000,  0.2480473700000000 ]
  mass: 126.904470
- symbol: I  # 63
  coordinates: [  0.3385166100000000,  0.9583302100000000,  0.2480473700000000 ]
  mass: 126.904470
- symbol: I  # 64
  coordinates: [  0.0416697900000000,  0.3801863900000000,  0.2480473700000000 ]
  mass: 126.904470
- symbol: I  # 65
  coordinates: [  0.3281500600000000,  0.3750031200000000,  0.0852859600000000 ]
  mass: 126.904470
- symbol: I  # 66
  coordinates: [  0.0468530500000000,  0.6718499400000000,  0.0852859600000000 ]
  mass: 126.904470
- symbol: I  # 67
  coordinates: [  0.2916635500000000,  0.2864802800000000,  0.4186192900000000 ]
  mass: 126.904470
- symbol: I  # 68
  coordinates: [  0.2864802800000000,  0.9948167200000000,  0.5813807100000000 ]
  mass: 126.904470
- symbol: I  # 69
  coordinates: [  0.0051832800000000,  0.2916635500000000,  0.5813807100000000 ]
  mass: 126.904470
- symbol: I  # 70
  coordinates: [  0.7083364500000000,  0.7135197200000000,  0.5813807100000000 ]
  mass: 126.904470
- symbol: I  # 71
  coordinates: [  0.9948167200000000,  0.7083364500000000,  0.4186192900000000 ]
  mass: 126.904470
- symbol: I  # 72
  coordinates: [  0.7135197200000000,  0.0051832800000000,  0.4186192900000000 ]
  mass: 126.904470
- symbol: I  # 73
  coordinates: [  0.9583302100000000,  0.6198136100000000,  0.7519526300000000 ]
  mass: 126.904470
- symbol: I  # 74
  coordinates: [  0.9531469500000000,  0.3281500600000000,  0.9147140400000000 ]
  mass: 126.904470
- symbol: I  # 75
  coordinates: [  0.6718499400000000,  0.6249968800000000,  0.9147140400000000 ]
  mass: 126.904470
- symbol: I  # 76
  coordinates: [  0.3750031200000000,  0.0468530500000000,  0.9147140400000000 ]
  mass: 126.904470
- symbol: I  # 77
  coordinates: [  0.6614833900000000,  0.0416697900000000,  0.7519526300000000 ]
  mass: 126.904470
- symbol: I  # 78
  coordinates: [  0.3801863900000000,  0.3385166100000000,  0.7519526300000000 ]
  mass: 126.904470
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
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.