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-14638-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-14638/

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:
- [     5.8542115700000004,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -2.9271057800000002,     5.0698959300000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    28.4882081999999990 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9292127900000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7374538700000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2625461300000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0707872100000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5958794600000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4041205400000000 ]
  mass: 6.941000
- symbol: F  # 7
  coordinates: [  0.3127202100000000,  0.1563601100000000,  0.9618228100000000 ]
  mass: 18.998403
- symbol: F  # 8
  coordinates: [  0.0206131200000000,  0.5103065600000000,  0.7048438600000000 ]
  mass: 18.998403
- symbol: F  # 9
  coordinates: [  0.8436398899999999,  0.1563601100000000,  0.9618228100000000 ]
  mass: 18.998403
- symbol: F  # 10
  coordinates: [  0.8436398899999999,  0.6872797899999999,  0.9618228100000000 ]
  mass: 18.998403
- symbol: F  # 11
  coordinates: [  0.4896934400000000,  0.5103065600000000,  0.7048438600000000 ]
  mass: 18.998403
- symbol: F  # 12
  coordinates: [  0.4896934400000000,  0.9793868800000000,  0.7048438600000000 ]
  mass: 18.998403
- symbol: F  # 13
  coordinates: [  0.5182095200000000,  0.0364190500000000,  0.8742465900000000 ]
  mass: 18.998403
- symbol: F  # 14
  coordinates: [  0.5182095200000000,  0.4817904800000000,  0.8742465900000000 ]
  mass: 18.998403
- symbol: F  # 15
  coordinates: [  0.9635809500000000,  0.4817904800000000,  0.8742465900000000 ]
  mass: 18.998403
- symbol: F  # 16
  coordinates: [  0.3697523900000000,  0.1848761900000000,  0.7924200700000000 ]
  mass: 18.998403
- symbol: F  # 17
  coordinates: [  0.8151238100000000,  0.6302476100000000,  0.7924200700000000 ]
  mass: 18.998403
- symbol: F  # 18
  coordinates: [  0.8151238100000000,  0.1848761900000000,  0.7924200700000000 ]
  mass: 18.998403
- symbol: F  # 19
  coordinates: [  0.9793868800000000,  0.4896934400000000,  0.2951561400000000 ]
  mass: 18.998403
- symbol: F  # 20
  coordinates: [  0.6872797899999999,  0.8436398899999999,  0.0381771900000000 ]
  mass: 18.998403
- symbol: F  # 21
  coordinates: [  0.5103065600000000,  0.4896934400000000,  0.2951561400000000 ]
  mass: 18.998403
- symbol: F  # 22
  coordinates: [  0.5103065600000000,  0.0206131200000000,  0.2951561400000000 ]
  mass: 18.998403
- symbol: F  # 23
  coordinates: [  0.1563601100000000,  0.8436398899999999,  0.0381771900000000 ]
  mass: 18.998403
- symbol: F  # 24
  coordinates: [  0.1563601100000000,  0.3127202100000000,  0.0381771900000000 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.1848761900000000,  0.3697523900000000,  0.2075799300000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.1848761900000000,  0.8151238100000000,  0.2075799300000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.6302476100000000,  0.8151238100000000,  0.2075799300000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.0364190500000000,  0.5182095200000000,  0.1257534100000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.4817904800000000,  0.9635809500000000,  0.1257534100000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.4817904800000000,  0.5182095200000000,  0.1257534100000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.6460535500000000,  0.8230267700000000,  0.6284894700000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.3539464500000000,  0.1769732300000000,  0.3715105300000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.1769732300000000,  0.8230267700000000,  0.6284894700000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.1769732300000000,  0.3539464500000000,  0.6284894700000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.8230267700000000,  0.1769732300000000,  0.3715105300000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.8230267700000000,  0.6460535500000000,  0.3715105300000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.8515428600000000,  0.7030857200000000,  0.5409132600000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.8515428600000000,  0.1484571400000000,  0.5409132600000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.2969142800000000,  0.1484571400000000,  0.5409132600000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.7030857200000000,  0.8515428600000000,  0.4590867400000000 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.1484571400000000,  0.2969142800000000,  0.4590867400000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.1484571400000000,  0.8515428600000000,  0.4590867400000000 ]
  mass: 18.998403
- symbol: Ga # 43
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 69.723000
- symbol: Ga # 44
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 69.723000
- symbol: Ga # 45
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 69.723000
- symbol: Ga # 46
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 69.723000
- symbol: Ga # 47
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 69.723000
- symbol: Ga # 48
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 69.723000
- symbol: Rb # 49
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9502184900000000 ]
  mass: 85.467800
- symbol: Rb # 50
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7164481800000000 ]
  mass: 85.467800
- symbol: Rb # 51
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7941514500000000 ]
  mass: 85.467800
- symbol: Rb # 52
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8725152200000000 ]
  mass: 85.467800
- symbol: Rb # 53
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2835518200000000 ]
  mass: 85.467800
- symbol: Rb # 54
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0497815100000000 ]
  mass: 85.467800
- symbol: Rb # 55
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1274847800000000 ]
  mass: 85.467800
- symbol: Rb # 56
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2058485500000000 ]
  mass: 85.467800
- symbol: Rb # 57
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6168851600000000 ]
  mass: 85.467800
- symbol: Rb # 58
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3831148400000000 ]
  mass: 85.467800
- symbol: Rb # 59
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4608181100000000 ]
  mass: 85.467800
- symbol: Rb # 60
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5391818900000001 ]
  mass: 85.467800
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.