R-3m (166)¶

Date page updated: 2018-4-17
Space group type: R-3m (166) / -R 3 2”
Number of formula units (Z): 6
Phonon raw data: mp-571527-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-571527/

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:
- [     7.2597688700000003,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -3.6298844400000001,     6.2871442599999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    36.0464192700000012 ] # c
points:
- symbol: Cs # 1
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1256001700000000 ]
  mass: 132.905452
- symbol: Cs # 2
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2909995200000000 ]
  mass: 132.905452
- symbol: Cs # 3
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2077331600000000 ]
  mass: 132.905452
- symbol: Cs # 4
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0423338200000000 ]
  mass: 132.905452
- symbol: Cs # 5
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4589335100000000 ]
  mass: 132.905452
- symbol: Cs # 6
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6243328500000001 ]
  mass: 132.905452
- symbol: Cs # 7
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5410664900000000 ]
  mass: 132.905452
- symbol: Cs # 8
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3756671500000000 ]
  mass: 132.905452
- symbol: Cs # 9
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7922668400000000 ]
  mass: 132.905452
- symbol: Cs # 10
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9576661800000000 ]
  mass: 132.905452
- symbol: Cs # 11
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8743998300000000 ]
  mass: 132.905452
- symbol: Cs # 12
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7090004800000000 ]
  mass: 132.905452
- symbol: Li # 13
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2538587800000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0794745600000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5871921100000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4128078900000000 ]
  mass: 6.941000
- symbol: Li # 17
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9205254400000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7461412200000000 ]
  mass: 6.941000
- symbol: In # 19
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 114.818000
- symbol: In # 20
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 114.818000
- symbol: In # 21
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 114.818000
- symbol: In # 22
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 114.818000
- symbol: In # 23
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 114.818000
- symbol: In # 24
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 114.818000
- symbol: Cl # 25
  coordinates: [  0.5030068700000000,  0.0060137400000000,  0.2929690200000000 ]
  mass: 35.453000
- symbol: Cl # 26
  coordinates: [  0.1636597900000000,  0.3273195900000000,  0.0403643200000000 ]
  mass: 35.453000
- symbol: Cl # 27
  coordinates: [  0.6524367900000000,  0.8262183900000000,  0.2088094600000000 ]
  mass: 35.453000
- symbol: Cl # 28
  coordinates: [  0.1737816100000000,  0.3475632100000000,  0.2088094600000000 ]
  mass: 35.453000
- symbol: Cl # 29
  coordinates: [  0.0142298800000000,  0.5071149400000000,  0.1245238700000000 ]
  mass: 35.453000
- symbol: Cl # 30
  coordinates: [  0.1737816100000000,  0.8262183900000000,  0.2088094600000000 ]
  mass: 35.453000
- symbol: Cl # 31
  coordinates: [  0.9939862600000000,  0.4969931300000000,  0.2929690200000000 ]
  mass: 35.453000
- symbol: Cl # 32
  coordinates: [  0.4928850600000000,  0.5071149400000000,  0.1245238700000000 ]
  mass: 35.453000
- symbol: Cl # 33
  coordinates: [  0.1636597900000000,  0.8363402100000000,  0.0403643200000000 ]
  mass: 35.453000
- symbol: Cl # 34
  coordinates: [  0.4928850600000000,  0.9857701200000000,  0.1245238700000000 ]
  mass: 35.453000
- symbol: Cl # 35
  coordinates: [  0.6726804100000000,  0.8363402100000000,  0.0403643200000000 ]
  mass: 35.453000
- symbol: Cl # 36
  coordinates: [  0.5030068700000000,  0.4969931300000000,  0.2929690200000000 ]
  mass: 35.453000
- symbol: Cl # 37
  coordinates: [  0.1696735400000000,  0.3393470800000000,  0.6263023500000000 ]
  mass: 35.453000
- symbol: Cl # 38
  coordinates: [  0.8303264600000000,  0.6606529200000000,  0.3736976500000000 ]
  mass: 35.453000
- symbol: Cl # 39
  coordinates: [  0.3191034500000000,  0.1595517300000000,  0.5421428000000000 ]
  mass: 35.453000
- symbol: Cl # 40
  coordinates: [  0.8404482700000000,  0.6808965500000000,  0.5421428000000000 ]
  mass: 35.453000
- symbol: Cl # 41
  coordinates: [  0.6808965500000000,  0.8404482700000000,  0.4578572000000000 ]
  mass: 35.453000
- symbol: Cl # 42
  coordinates: [  0.8404482700000000,  0.1595517300000000,  0.5421428000000000 ]
  mass: 35.453000
- symbol: Cl # 43
  coordinates: [  0.6606529200000000,  0.8303264600000000,  0.6263023500000000 ]
  mass: 35.453000
- symbol: Cl # 44
  coordinates: [  0.1595517300000000,  0.8404482700000000,  0.4578572000000000 ]
  mass: 35.453000
- symbol: Cl # 45
  coordinates: [  0.8303264600000000,  0.1696735400000000,  0.3736976500000000 ]
  mass: 35.453000
- symbol: Cl # 46
  coordinates: [  0.1595517300000000,  0.3191034500000000,  0.4578572000000000 ]
  mass: 35.453000
- symbol: Cl # 47
  coordinates: [  0.3393470800000000,  0.1696735400000000,  0.3736976500000000 ]
  mass: 35.453000
- symbol: Cl # 48
  coordinates: [  0.1696735400000000,  0.8303264600000000,  0.6263023500000000 ]
  mass: 35.453000
- symbol: Cl # 49
  coordinates: [  0.8363402100000000,  0.6726804100000000,  0.9596356800000000 ]
  mass: 35.453000
- symbol: Cl # 50
  coordinates: [  0.4969931300000000,  0.9939862600000000,  0.7070309800000000 ]
  mass: 35.453000
- symbol: Cl # 51
  coordinates: [  0.9857701200000000,  0.4928850600000000,  0.8754761300000000 ]
  mass: 35.453000
- symbol: Cl # 52
  coordinates: [  0.5071149400000000,  0.0142298800000000,  0.8754761300000000 ]
  mass: 35.453000
- symbol: Cl # 53
  coordinates: [  0.3475632100000000,  0.1737816100000000,  0.7911905400000000 ]
  mass: 35.453000
- symbol: Cl # 54
  coordinates: [  0.5071149400000000,  0.4928850600000000,  0.8754761300000000 ]
  mass: 35.453000
- symbol: Cl # 55
  coordinates: [  0.3273195900000000,  0.1636597900000000,  0.9596356800000000 ]
  mass: 35.453000
- symbol: Cl # 56
  coordinates: [  0.8262183900000000,  0.1737816100000000,  0.7911905400000000 ]
  mass: 35.453000
- symbol: Cl # 57
  coordinates: [  0.4969931300000000,  0.5030068700000000,  0.7070309800000000 ]
  mass: 35.453000
- symbol: Cl # 58
  coordinates: [  0.8262183900000000,  0.6524367900000000,  0.7911905400000000 ]
  mass: 35.453000
- symbol: Cl # 59
  coordinates: [  0.0060137400000000,  0.5030068700000000,  0.7070309800000000 ]
  mass: 35.453000
- symbol: Cl # 60
  coordinates: [  0.8363402100000000,  0.1636597900000000,  0.9596356800000000 ]
  mass: 35.453000
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

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.