R-3 (148)¶

Date page updated: 2018-4-17
Space group type: R-3 (148) / -R 3
Number of formula units (Z): 18
Phonon raw data: mp-14591-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-14591/
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:
- [    13.7829583899999992,     0.0000000200000000,     0.0000000000000000 ] # a
- [    -6.8914792100000000,    11.9363921099999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.0976534099999995 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.2546422200000000,  0.3511469700000000,  0.6594514500000001 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.7453577800000000,  0.6488530300000001,  0.3405485500000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.3511469700000000,  0.0965047600000000,  0.3405485500000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.9034952400000000,  0.2546422200000000,  0.3405485500000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.6488530300000001,  0.9034952400000000,  0.6594514500000001 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.0965047600000000,  0.7453577800000000,  0.6594514500000001 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.9213088800000000,  0.6844803000000000,  0.9927847800000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.4120244500000000,  0.9821863600000000,  0.6738818900000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.0178136400000000,  0.4298381000000000,  0.6738818900000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.5701619000000000,  0.5879755500000000,  0.6738818900000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.3155197000000000,  0.2368285700000000,  0.9927847800000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.7631714300000000,  0.0786911200000000,  0.9927847800000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.5879755500000000,  0.0178136400000000,  0.3261181100000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.0786911200000000,  0.3155197000000000,  0.0072152200000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.6844803000000000,  0.7631714300000000,  0.0072152200000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.2368285700000000,  0.9213088800000000,  0.0072152200000000 ]
  mass: 6.941000
- symbol: Li # 17
  coordinates: [  0.9821863600000000,  0.5701619000000000,  0.3261181100000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.4298381000000000,  0.4120244500000000,  0.3261181100000000 ]
  mass: 6.941000
- symbol: S  # 19
  coordinates: [  0.9099578400000000,  0.6649770500000000,  0.5061704000000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.7550192300000000,  0.0900421600000000,  0.5061704000000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.6649770500000000,  0.7550192300000000,  0.4938296000000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.3350229500000000,  0.2449807700000000,  0.5061704000000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.0900421600000000,  0.3350229500000000,  0.4938296000000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.2449807700000000,  0.9099578400000000,  0.4938296000000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.9495224900000000,  0.1289929900000000,  0.1830008100000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.1794705000000000,  0.0504775100000000,  0.1830008100000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.8710070100000000,  0.8205295000000000,  0.1830008100000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.0504775100000000,  0.8710070100000000,  0.8169991900000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.8205295000000000,  0.9495224900000000,  0.8169991900000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.1289929900000000,  0.1794705000000000,  0.8169991900000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.5766245000000000,  0.9983103800000001,  0.8395037300000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.4216859000000000,  0.4233755000000000,  0.8395037300000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.3316437200000000,  0.0883525700000000,  0.8271629300000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.0016896200000000,  0.5783141000000001,  0.8395037300000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.7567088300000000,  0.6683562800000000,  0.8271629300000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.9116474300000000,  0.2432911700000000,  0.8271629300000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.6161891600000000,  0.4623263300000000,  0.5163341500000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.8461371700000000,  0.3838108400000000,  0.5163341500000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.5376736700000000,  0.1538628300000000,  0.5163341500000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.7171441800000000,  0.2043403400000000,  0.1503325200000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.4871961600000000,  0.2828558200000000,  0.1503325200000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.7956596600000000,  0.5128038400000000,  0.1503325200000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.2432911700000000,  0.3316437200000000,  0.1728370700000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.0883525700000000,  0.7567088300000000,  0.1728370700000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.9983103800000001,  0.4216859000000000,  0.1604962700000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.6683562800000000,  0.9116474300000000,  0.1728370700000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.4233755000000000,  0.0016896200000000,  0.1604962700000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.5783141000000001,  0.5766245000000000,  0.1604962700000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.2828558200000000,  0.7956596600000000,  0.8496674800000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.5128038400000000,  0.7171441800000000,  0.8496674800000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.2043403400000000,  0.4871961600000000,  0.8496674800000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.3838108400000000,  0.5376736700000000,  0.4836658500000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.1538628300000000,  0.6161891600000000,  0.4836658500000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.4623263300000000,  0.8461371700000000,  0.4836658500000000 ]
  mass: 32.065000
- symbol: Sb # 55
  coordinates: [  0.1739762600000000,  0.0553114100000000,  0.6718549900000000 ]
  mass: 121.760000
- symbol: Sb # 56
  coordinates: [  0.9446885900000001,  0.1186648500000000,  0.6718549900000000 ]
  mass: 121.760000
- symbol: Sb # 57
  coordinates: [  0.8813351500000000,  0.8260237400000000,  0.6718549900000000 ]
  mass: 121.760000
- symbol: Sb # 58
  coordinates: [  0.8260237400000000,  0.9446885900000001,  0.3281450100000000 ]
  mass: 121.760000
- symbol: Sb # 59
  coordinates: [  0.0553114100000000,  0.8813351500000000,  0.3281450100000000 ]
  mass: 121.760000
- symbol: Sb # 60
  coordinates: [  0.1186648500000000,  0.1739762600000000,  0.3281450100000000 ]
  mass: 121.760000
- symbol: Sb # 61
  coordinates: [  0.8406429200000000,  0.3886447400000000,  0.0051883200000000 ]
  mass: 121.760000
- symbol: Sb # 62
  coordinates: [  0.6113552600000000,  0.4519981800000000,  0.0051883200000000 ]
  mass: 121.760000
- symbol: Sb # 63
  coordinates: [  0.5480018200000000,  0.1593570800000000,  0.0051883200000000 ]
  mass: 121.760000
- symbol: Sb # 64
  coordinates: [  0.4926904100000000,  0.2780219200000000,  0.6614783500000000 ]
  mass: 121.760000
- symbol: Sb # 65
  coordinates: [  0.7219780800000000,  0.2146684900000000,  0.6614783500000000 ]
  mass: 121.760000
- symbol: Sb # 66
  coordinates: [  0.7853315100000000,  0.5073095900000000,  0.6614783500000000 ]
  mass: 121.760000
- symbol: Sb # 67
  coordinates: [  0.5073095900000000,  0.7219780800000000,  0.3385216500000000 ]
  mass: 121.760000
- symbol: Sb # 68
  coordinates: [  0.2780219200000000,  0.7853315100000000,  0.3385216500000000 ]
  mass: 121.760000
- symbol: Sb # 69
  coordinates: [  0.2146684900000000,  0.4926904100000000,  0.3385216500000000 ]
  mass: 121.760000
- symbol: Sb # 70
  coordinates: [  0.1593570800000000,  0.6113552600000000,  0.9948116800000000 ]
  mass: 121.760000
- symbol: Sb # 71
  coordinates: [  0.3886447400000000,  0.5480018200000000,  0.9948116800000000 ]
  mass: 121.760000
- symbol: Sb # 72
  coordinates: [  0.4519981800000000,  0.8406429200000000,  0.9948116800000000 ]
  mass: 121.760000
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.