mp-14591-20180417.tar.lzma
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
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.