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-568937-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-568937/
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:
- [    13.4813454999999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -6.7406727499999999,    11.6751876699999997,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    19.2131931999999992 ] # c
points:
- symbol: Cs # 1
  coordinates: [  0.6666666700000000,  0.6709437900000000,  0.0833333300000000 ]
  mass: 132.905452
- symbol: Cs # 2
  coordinates: [  0.3290562100000000,  0.9957228800000000,  0.0833333300000000 ]
  mass: 132.905452
- symbol: Cs # 3
  coordinates: [  0.3376104600000000,  0.3376104600000000,  0.2500000000000000 ]
  mass: 132.905452
- symbol: Cs # 4
  coordinates: [  0.0042771200000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 132.905452
- symbol: Cs # 5
  coordinates: [  0.0000000000000000,  0.6623895400000001,  0.2500000000000000 ]
  mass: 132.905452
- symbol: Cs # 6
  coordinates: [  0.6623895400000001,  0.0000000000000000,  0.2500000000000000 ]
  mass: 132.905452
- symbol: Cs # 7
  coordinates: [  0.3333333300000000,  0.0042771200000000,  0.4166666700000000 ]
  mass: 132.905452
- symbol: Cs # 8
  coordinates: [  0.9957228800000000,  0.3290562100000000,  0.4166666700000000 ]
  mass: 132.905452
- symbol: Cs # 9
  coordinates: [  0.0042771200000000,  0.6709437900000000,  0.5833333300000000 ]
  mass: 132.905452
- symbol: Cs # 10
  coordinates: [  0.6709437900000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 132.905452
- symbol: Cs # 11
  coordinates: [  0.6666666700000000,  0.9957228800000000,  0.5833333300000000 ]
  mass: 132.905452
- symbol: Cs # 12
  coordinates: [  0.3290562100000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 132.905452
- symbol: Cs # 13
  coordinates: [  0.0000000000000000,  0.3376104600000000,  0.7500000000000000 ]
  mass: 132.905452
- symbol: Cs # 14
  coordinates: [  0.6623895400000001,  0.6623895400000001,  0.7500000000000000 ]
  mass: 132.905452
- symbol: Cs # 15
  coordinates: [  0.6709437900000000,  0.0042771200000000,  0.9166666700000000 ]
  mass: 132.905452
- symbol: Cs # 16
  coordinates: [  0.3376104600000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 132.905452
- symbol: Cs # 17
  coordinates: [  0.3333333300000000,  0.3290562100000000,  0.9166666700000000 ]
  mass: 132.905452
- symbol: Cs # 18
  coordinates: [  0.9957228800000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 132.905452
- symbol: Y  # 19
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0165353700000000 ]
  mass: 88.905850
- symbol: Y  # 20
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3167979600000000 ]
  mass: 88.905850
- symbol: Y  # 21
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5165353700000000 ]
  mass: 88.905850
- symbol: Y  # 22
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8167979600000000 ]
  mass: 88.905850
- symbol: Y  # 23
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3498687000000000 ]
  mass: 88.905850
- symbol: Y  # 24
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6501313000000000 ]
  mass: 88.905850
- symbol: Y  # 25
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8498687000000000 ]
  mass: 88.905850
- symbol: Y  # 26
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1501313000000000 ]
  mass: 88.905850
- symbol: Y  # 27
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6832020400000000 ]
  mass: 88.905850
- symbol: Y  # 28
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9834646300000000 ]
  mass: 88.905850
- symbol: Y  # 29
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1832020400000000 ]
  mass: 88.905850
- symbol: Y  # 30
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4834646300000000 ]
  mass: 88.905850
- symbol: Br # 31
  coordinates: [  0.8261703800000000,  0.0063941500000000,  0.0860067200000000 ]
  mass: 79.904000
- symbol: Br # 32
  coordinates: [  0.8404962800000000,  0.3269391900000000,  0.2473266200000000 ]
  mass: 79.904000
- symbol: Br # 33
  coordinates: [  0.1749451500000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 79.904000
- symbol: Br # 34
  coordinates: [  0.6730608100000000,  0.5135571000000000,  0.2473266200000000 ]
  mass: 79.904000
- symbol: Br # 35
  coordinates: [  0.3333333300000000,  0.5082784800000000,  0.4166666700000000 ]
  mass: 79.904000
- symbol: Br # 36
  coordinates: [  0.5071629500000000,  0.8468904300000000,  0.0806599500000000 ]
  mass: 79.904000
- symbol: Br # 37
  coordinates: [  0.1749451500000000,  0.5082784800000000,  0.9166666700000000 ]
  mass: 79.904000
- symbol: Br # 38
  coordinates: [  0.9936058500000000,  0.8197762400000000,  0.0860067200000000 ]
  mass: 79.904000
- symbol: Br # 39
  coordinates: [  0.1595037200000000,  0.4864429000000000,  0.2526733800000000 ]
  mass: 79.904000
- symbol: Br # 40
  coordinates: [  0.1802237600000000,  0.1738296200000000,  0.0860067200000000 ]
  mass: 79.904000
- symbol: Br # 41
  coordinates: [  0.4864429000000000,  0.1595037200000000,  0.2473266200000000 ]
  mass: 79.904000
- symbol: Br # 42
  coordinates: [  0.5135571000000000,  0.6730608100000000,  0.2526733800000000 ]
  mass: 79.904000
- symbol: Br # 43
  coordinates: [  0.3397274800000000,  0.4928370500000000,  0.0806599500000000 ]
  mass: 79.904000
- symbol: Br # 44
  coordinates: [  0.4917215200000000,  0.8250548500000000,  0.4166666700000000 ]
  mass: 79.904000
- symbol: Br # 45
  coordinates: [  0.4917215200000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 79.904000
- symbol: Br # 46
  coordinates: [  0.3269391900000000,  0.8404962800000000,  0.2526733800000000 ]
  mass: 79.904000
- symbol: Br # 47
  coordinates: [  0.3333333300000000,  0.8250548500000000,  0.9166666700000000 ]
  mass: 79.904000
- symbol: Br # 48
  coordinates: [  0.1531095700000000,  0.6602725200000000,  0.0806599500000000 ]
  mass: 79.904000
- symbol: Br # 49
  coordinates: [  0.4928370500000000,  0.3397274800000000,  0.4193400500000000 ]
  mass: 79.904000
- symbol: Br # 50
  coordinates: [  0.5071629500000000,  0.6602725200000000,  0.5806599500000000 ]
  mass: 79.904000
- symbol: Br # 51
  coordinates: [  0.8416118200000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 79.904000
- symbol: Br # 52
  coordinates: [  0.3397274800000000,  0.8468904300000000,  0.5806599500000000 ]
  mass: 79.904000
- symbol: Br # 53
  coordinates: [  0.0000000000000000,  0.8416118200000000,  0.7500000000000000 ]
  mass: 79.904000
- symbol: Br # 54
  coordinates: [  0.1738296200000000,  0.1802237600000000,  0.4139932800000000 ]
  mass: 79.904000
- symbol: Br # 55
  coordinates: [  0.8416118200000000,  0.8416118200000000,  0.2500000000000000 ]
  mass: 79.904000
- symbol: Br # 56
  coordinates: [  0.6602725200000000,  0.1531095700000000,  0.4193400500000000 ]
  mass: 79.904000
- symbol: Br # 57
  coordinates: [  0.8261703800000000,  0.8197762400000000,  0.5860067200000000 ]
  mass: 79.904000
- symbol: Br # 58
  coordinates: [  0.8468904300000000,  0.5071629500000000,  0.4193400500000000 ]
  mass: 79.904000
- symbol: Br # 59
  coordinates: [  0.1531095700000000,  0.4928370500000000,  0.5806599500000000 ]
  mass: 79.904000
- symbol: Br # 60
  coordinates: [  0.1802237600000000,  0.0063941500000000,  0.5860067200000000 ]
  mass: 79.904000
- symbol: Br # 61
  coordinates: [  0.0063941500000000,  0.8261703800000000,  0.4139932800000000 ]
  mass: 79.904000
- symbol: Br # 62
  coordinates: [  0.1583881800000000,  0.1583881800000000,  0.7500000000000000 ]
  mass: 79.904000
- symbol: Br # 63
  coordinates: [  0.1583881800000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 79.904000
- symbol: Br # 64
  coordinates: [  0.9936058500000000,  0.1738296200000000,  0.5860067200000000 ]
  mass: 79.904000
- symbol: Br # 65
  coordinates: [  0.0000000000000000,  0.1583881800000000,  0.2500000000000000 ]
  mass: 79.904000
- symbol: Br # 66
  coordinates: [  0.8197762400000000,  0.9936058500000000,  0.4139932800000000 ]
  mass: 79.904000
- symbol: Br # 67
  coordinates: [  0.1595037200000000,  0.6730608100000000,  0.7526733799999999 ]
  mass: 79.904000
- symbol: Br # 68
  coordinates: [  0.1738296200000000,  0.9936058500000000,  0.9139932800000000 ]
  mass: 79.904000
- symbol: Br # 69
  coordinates: [  0.5082784800000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 79.904000
- symbol: Br # 70
  coordinates: [  0.0063941500000000,  0.1802237600000000,  0.9139932800000000 ]
  mass: 79.904000
- symbol: Br # 71
  coordinates: [  0.6666666700000000,  0.1749451500000000,  0.0833333300000000 ]
  mass: 79.904000
- symbol: Br # 72
  coordinates: [  0.8404962800000000,  0.5135571000000000,  0.7473266200000001 ]
  mass: 79.904000
- symbol: Br # 73
  coordinates: [  0.5082784800000000,  0.1749451500000000,  0.5833333300000000 ]
  mass: 79.904000
- symbol: Br # 74
  coordinates: [  0.3269391900000000,  0.4864429000000000,  0.7526733799999999 ]
  mass: 79.904000
- symbol: Br # 75
  coordinates: [  0.4928370500000000,  0.1531095700000000,  0.9193400500000000 ]
  mass: 79.904000
- symbol: Br # 76
  coordinates: [  0.5135571000000000,  0.8404962800000000,  0.7526733799999999 ]
  mass: 79.904000
- symbol: Br # 77
  coordinates: [  0.8197762400000000,  0.8261703800000000,  0.9139932800000000 ]
  mass: 79.904000
- symbol: Br # 78
  coordinates: [  0.8468904300000000,  0.3397274800000000,  0.9193400500000000 ]
  mass: 79.904000
- symbol: Br # 79
  coordinates: [  0.6730608100000000,  0.1595037200000000,  0.7473266200000001 ]
  mass: 79.904000
- symbol: Br # 80
  coordinates: [  0.8250548500000000,  0.4917215200000000,  0.0833333300000000 ]
  mass: 79.904000
- symbol: Br # 81
  coordinates: [  0.8250548500000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 79.904000
- symbol: Br # 82
  coordinates: [  0.6602725200000000,  0.5071629500000000,  0.9193400500000000 ]
  mass: 79.904000
- symbol: Br # 83
  coordinates: [  0.6666666700000000,  0.4917215200000000,  0.5833333300000000 ]
  mass: 79.904000
- symbol: Br # 84
  coordinates: [  0.4864429000000000,  0.3269391900000000,  0.7473266200000001 ]
  mass: 79.904000
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
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.