R-3m (166)¶

Date page updated: 2018-4-17
Space group type: R-3m (166) / -R 3 2”
Number of formula units (Z): 3
Phonon raw data: mp-13634-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-13634/

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:
- [     6.9866358599999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -3.4933179299999999,     6.0506041399999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    17.4309051100000012 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 6.941000
- symbol: F  # 4
  coordinates: [  0.1260747700000000,  0.2521495500000000,  0.1821234500000000 ]
  mass: 18.998403
- symbol: F  # 5
  coordinates: [  0.3883902100000000,  0.1941951100000000,  0.2659347000000000 ]
  mass: 18.998403
- symbol: F  # 6
  coordinates: [  0.8058048900000000,  0.1941951100000000,  0.2659347000000000 ]
  mass: 18.998403
- symbol: F  # 7
  coordinates: [  0.8608617800000000,  0.1391382200000000,  0.0673986300000000 ]
  mass: 18.998403
- symbol: F  # 8
  coordinates: [  0.2782764500000000,  0.1391382200000000,  0.0673986300000000 ]
  mass: 18.998403
- symbol: F  # 9
  coordinates: [  0.8058048900000000,  0.6116097900000000,  0.2659347000000000 ]
  mass: 18.998403
- symbol: F  # 10
  coordinates: [  0.7478504500000001,  0.8739252300000000,  0.1821234500000000 ]
  mass: 18.998403
- symbol: F  # 11
  coordinates: [  0.1260747700000000,  0.8739252300000000,  0.1821234500000000 ]
  mass: 18.998403
- symbol: F  # 12
  coordinates: [  0.5405918900000000,  0.4594081100000000,  0.1512098900000000 ]
  mass: 18.998403
- symbol: F  # 13
  coordinates: [  0.5405918900000000,  0.0811837900000000,  0.1512098900000000 ]
  mass: 18.998403
- symbol: F  # 14
  coordinates: [  0.9188162100000000,  0.4594081100000000,  0.1512098900000000 ]
  mass: 18.998403
- symbol: F  # 15
  coordinates: [  0.8608617800000000,  0.7217235500000000,  0.0673986300000000 ]
  mass: 18.998403
- symbol: F  # 16
  coordinates: [  0.7927414400000000,  0.5854828800000000,  0.5154567799999999 ]
  mass: 18.998403
- symbol: F  # 17
  coordinates: [  0.0550568800000000,  0.5275284400000000,  0.5992680300000000 ]
  mass: 18.998403
- symbol: F  # 18
  coordinates: [  0.4724715600000000,  0.5275284400000000,  0.5992680300000000 ]
  mass: 18.998403
- symbol: F  # 19
  coordinates: [  0.5275284400000000,  0.4724715600000000,  0.4007319700000000 ]
  mass: 18.998403
- symbol: F  # 20
  coordinates: [  0.9449431200000000,  0.4724715600000000,  0.4007319700000000 ]
  mass: 18.998403
- symbol: F  # 21
  coordinates: [  0.4724715600000000,  0.9449431200000000,  0.5992680300000000 ]
  mass: 18.998403
- symbol: F  # 22
  coordinates: [  0.4145171200000000,  0.2072585600000000,  0.5154567799999999 ]
  mass: 18.998403
- symbol: F  # 23
  coordinates: [  0.7927414400000000,  0.2072585600000000,  0.5154567799999999 ]
  mass: 18.998403
- symbol: F  # 24
  coordinates: [  0.2072585600000000,  0.7927414400000000,  0.4845432200000000 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.2072585600000000,  0.4145171200000000,  0.4845432200000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.5854828800000000,  0.7927414400000000,  0.4845432200000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.5275284400000000,  0.0550568800000000,  0.4007319700000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.4594081100000000,  0.9188162100000000,  0.8487901100000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.7217235500000000,  0.8608617800000000,  0.9326013700000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.1391382200000000,  0.8608617800000000,  0.9326013700000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.1941951100000000,  0.8058048900000000,  0.7340653000000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.6116097900000000,  0.8058048900000000,  0.7340653000000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.1391382200000000,  0.2782764500000000,  0.9326013700000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.0811837900000000,  0.5405918900000000,  0.8487901100000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.4594081100000000,  0.5405918900000000,  0.8487901100000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.8739252300000000,  0.1260747700000000,  0.8178765500000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.8739252300000000,  0.7478504500000001,  0.8178765500000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.2521495500000000,  0.1260747700000000,  0.8178765500000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.1941951100000000,  0.3883902100000000,  0.7340653000000000 ]
  mass: 18.998403
- symbol: Al # 40
  coordinates: [  0.8333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 26.981539
- symbol: Al # 41
  coordinates: [  0.8333333300000000,  0.1666666700000000,  0.1666666700000000 ]
  mass: 26.981539
- symbol: Al # 42
  coordinates: [  0.3333333300000000,  0.1666666700000000,  0.1666666700000000 ]
  mass: 26.981539
- symbol: Al # 43
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 44
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 45
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 46
  coordinates: [  0.1666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 26.981539
- symbol: Al # 47
  coordinates: [  0.1666666700000000,  0.8333333300000000,  0.8333333300000000 ]
  mass: 26.981539
- symbol: Al # 48
  coordinates: [  0.6666666700000000,  0.8333333300000000,  0.8333333300000000 ]
  mass: 26.981539
- symbol: Cs # 49
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2945112900000000 ]
  mass: 132.905452
- symbol: Cs # 50
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0388220400000000 ]
  mass: 132.905452
- symbol: Cs # 51
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6278446200000000 ]
  mass: 132.905452
- symbol: Cs # 52
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3721553800000000 ]
  mass: 132.905452
- symbol: Cs # 53
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9611779600000000 ]
  mass: 132.905452
- symbol: Cs # 54
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7054887100000000 ]
  mass: 132.905452
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

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.