R-3m (166)¶

Date page updated: 2018-4-17
Space group type: R-3m (166) / -R 3 2”
Number of formula units (Z): 18
Phonon raw data: mp-8946-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-8946/
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:
- [     9.8676249899999995,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.9338125000000002,     8.5456139199999992,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    17.2705311799999990 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.4361291900000000,  0.5638708099999999,  0.4611647000000000 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.4361291900000000,  0.8722583900000001,  0.4611647000000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.1277416100000000,  0.5638708099999999,  0.4611647000000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.2305374800000000,  0.4610749400000000,  0.8721686300000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.5389250600000000,  0.7694625200000000,  0.8721686300000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.2305374800000000,  0.7694625200000000,  0.8721686300000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.1027958600000000,  0.8972041400000000,  0.7944980400000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.1027958600000000,  0.2055917300000000,  0.7944980400000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.7944082700000000,  0.8972041400000000,  0.7944980400000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.8972041400000000,  0.7944082700000000,  0.2055019600000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.2055917300000000,  0.1027958600000000,  0.2055019600000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.8972041400000000,  0.1027958600000000,  0.2055019600000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.7694625200000000,  0.2305374800000000,  0.1278313700000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.7694625200000000,  0.5389250600000000,  0.1278313700000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.4610749400000000,  0.2305374800000000,  0.1278313700000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.5638708099999999,  0.1277416100000000,  0.5388353000000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.8722583900000001,  0.4361291900000000,  0.5388353000000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.5638708099999999,  0.4361291900000000,  0.5388353000000000 ]
  mass: 10.811000
- symbol: S  # 19
  coordinates: [  0.1236759900000000,  0.8763240100000000,  0.9068288600000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.7526480200000000,  0.8763240100000000,  0.9068288600000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.1236759900000000,  0.2473519800000000,  0.9068288600000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.9140186400000000,  0.4570093200000000,  0.4265044800000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.5429906799999999,  0.0859813600000000,  0.4265044800000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.5429906799999999,  0.4570093200000000,  0.4265044800000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.1188519500000000,  0.5594259800000000,  0.9074563000000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.4405740200000000,  0.8811480500000000,  0.9074563000000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.4405740200000000,  0.5594259800000000,  0.9074563000000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.2260926500000000,  0.7739073500000000,  0.4258770300000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.5478147100000000,  0.7739073500000000,  0.4258770300000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.2260926500000000,  0.4521852900000000,  0.4258770300000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.7903426500000000,  0.2096573500000000,  0.2401621900000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.4193146900000000,  0.2096573500000000,  0.2401621900000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.7903426500000000,  0.5806853100000000,  0.2401621900000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.5806853100000000,  0.7903426500000000,  0.7598378099999999 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.2096573500000000,  0.4193146900000000,  0.7598378099999999 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.2096573500000000,  0.7903426500000000,  0.7598378099999999 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.7855186199999999,  0.8927593200000000,  0.2407896400000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.1072406800000000,  0.2144813800000000,  0.2407896400000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.1072406800000000,  0.8927593200000000,  0.2407896400000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.8927593200000000,  0.1072406800000000,  0.7592103600000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.2144813800000000,  0.1072406800000000,  0.7592103600000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.8927593200000000,  0.7855186199999999,  0.7592103600000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.4570093200000000,  0.5429906799999999,  0.5734955200000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.0859813600000000,  0.5429906799999999,  0.5734955200000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.4570093200000000,  0.9140186400000000,  0.5734955200000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.2473519800000000,  0.1236759900000000,  0.0931711400000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.8763240100000000,  0.7526480200000000,  0.0931711400000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.8763240100000000,  0.1236759900000000,  0.0931711400000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.4521852900000000,  0.2260926500000000,  0.5741229700000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.7739073500000000,  0.5478147100000000,  0.5741229700000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.7739073500000000,  0.2260926500000000,  0.5741229700000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.5594259800000000,  0.4405740200000000,  0.0925437000000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.8811480500000000,  0.4405740200000000,  0.0925437000000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.5594259800000000,  0.1188519500000000,  0.0925437000000000 ]
  mass: 32.065000
- symbol: Tl # 55
  coordinates: [  0.5972623800000000,  0.7986312000000000,  0.0754985000000000 ]
  mass: 204.383300
- symbol: Tl # 56
  coordinates: [  0.2013688000000000,  0.7986312000000000,  0.0754985000000000 ]
  mass: 204.383300
- symbol: Tl # 57
  coordinates: [  0.2013688000000000,  0.4027376200000000,  0.0754985000000000 ]
  mass: 204.383300
- symbol: Tl # 58
  coordinates: [  0.0694042800000000,  0.5347021400000000,  0.2578348400000000 ]
  mass: 204.383300
- symbol: Tl # 59
  coordinates: [  0.4652978600000000,  0.5347021400000000,  0.2578348400000000 ]
  mass: 204.383300
- symbol: Tl # 60
  coordinates: [  0.4652978600000000,  0.9305957200000000,  0.2578348400000000 ]
  mass: 204.383300
- symbol: Tl # 61
  coordinates: [  0.2639290500000000,  0.1319645300000000,  0.4088318300000000 ]
  mass: 204.383300
- symbol: Tl # 62
  coordinates: [  0.8680354700000000,  0.1319645300000000,  0.4088318300000000 ]
  mass: 204.383300
- symbol: Tl # 63
  coordinates: [  0.8680354700000000,  0.7360709500000000,  0.4088318300000000 ]
  mass: 204.383300
- symbol: Tl # 64
  coordinates: [  0.7360709500000000,  0.8680354700000000,  0.5911681700000000 ]
  mass: 204.383300
- symbol: Tl # 65
  coordinates: [  0.1319645300000000,  0.8680354700000000,  0.5911681700000000 ]
  mass: 204.383300
- symbol: Tl # 66
  coordinates: [  0.1319645300000000,  0.2639290500000000,  0.5911681700000000 ]
  mass: 204.383300
- symbol: Tl # 67
  coordinates: [  0.9305957200000000,  0.4652978600000000,  0.7421651600000000 ]
  mass: 204.383300
- symbol: Tl # 68
  coordinates: [  0.5347021400000000,  0.4652978600000000,  0.7421651600000000 ]
  mass: 204.383300
- symbol: Tl # 69
  coordinates: [  0.5347021400000000,  0.0694042800000000,  0.7421651600000000 ]
  mass: 204.383300
- symbol: Tl # 70
  coordinates: [  0.4027376200000000,  0.2013688000000000,  0.9245015000000000 ]
  mass: 204.383300
- symbol: Tl # 71
  coordinates: [  0.7986312000000000,  0.2013688000000000,  0.9245015000000000 ]
  mass: 204.383300
- symbol: Tl # 72
  coordinates: [  0.7986312000000000,  0.5972623800000000,  0.9245015000000000 ]
  mass: 204.383300
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
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.