# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/40855952-6429-41b6-9548-ef4cbf1a7795/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Li8TiS6 / P6_3cm (185) / materials id 753546](https://mdr.nims.go.jp/datasets/e91dea25-8e86-4442-a3ba-9270c773a77d) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_3cm" number: 185 Hall_symbol: "P 6c -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.812910540000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.406455280000000, 5.900153610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.281135830000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.318522430000000, 0.318522430000000, 0.233695500000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.376258380000000, 0.376258380000000, 0.869297490000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.623741620000000, 0.623741620000000, 0.369297490000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.681477570000000, 0.681477570000000, 0.733695500000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.598663000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.098663000000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.681477570000000, 0.233695500000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.000000000000000, 0.623741620000000, 0.869297490000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.376258380000000, 0.369297490000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.318522430000000, 0.000000000000000, 0.733695500000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.318522430000000, 0.733695500000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.376258380000000, 0.000000000000000, 0.369297490000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.098663000000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.598663000000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.623741620000000, 0.000000000000000, 0.869297490000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.681477570000000, 0.000000000000000, 0.233695500000000 ] mass: 6.941000 - symbol: Ti # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.001932440000000 ] mass: 47.867000 - symbol: Ti # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.501932440000000 ] mass: 47.867000 - symbol: S # 19 coordinates: [ 0.315159840000000, 0.315159840000000, 0.049868930000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.684840160000000, 0.684840160000000, 0.549868930000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.783512490000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.829474010000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.329474010000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.283512490000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.000000000000000, 0.684840160000000, 0.049868930000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.315159840000000, 0.000000000000000, 0.549868930000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.000000000000000, 0.315159840000000, 0.549868930000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.283512490000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.783512490000000 ] mass: 32.065000 - symbol: S # 30 coordinates: [ 0.684840160000000, 0.000000000000000, 0.049868930000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.146780145450141, 0.084743556611876, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.169487112726206, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.075294764905661 ] # c*unit_cell: lattice: - [ 6.812910540000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.406455280000000, 5.900153610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.281135830000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.318522430000000, 0.318522430000000, 0.233695500000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.376258380000000, 0.376258380000000, 0.869297490000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.623741620000000, 0.623741620000000, 0.369297490000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.681477570000000, 0.681477570000000, 0.733695500000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.598663000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.098663000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.681477570000000, 0.233695500000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.000000000000000, 0.623741620000000, 0.869297490000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.376258380000000, 0.369297490000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.318522430000000, 0.000000000000000, 0.733695500000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.318522430000000, 0.733695500000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.376258380000000, 0.000000000000000, 0.369297490000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.098663000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.598663000000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.623741620000000, 0.000000000000000, 0.869297490000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.681477570000000, 0.000000000000000, 0.233695500000000 ] mass: 6.941000 reduced_to: 16 - symbol: Ti # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.001932440000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.501932440000000 ] mass: 47.867000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.315159840000000, 0.315159840000000, 0.049868930000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.684840160000000, 0.684840160000000, 0.549868930000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.783512490000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.829474010000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.329474010000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.283512490000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.000000000000000, 0.684840160000000, 0.049868930000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.315159840000000, 0.000000000000000, 0.549868930000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.000000000000000, 0.315159840000000, 0.549868930000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.283512490000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.783512490000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.684840160000000, 0.000000000000000, 0.049868930000000 ] mass: 32.065000 reduced_to: 30supercell: lattice: - [ 13.625821080000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.812910560000000, 11.800307220000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.281135830000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.159261215000000, 0.159261215000000, 0.233695500000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.659261215000000, 0.159261215000000, 0.233695500000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.159261215000000, 0.659261215000000, 0.233695500000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.659261215000000, 0.659261215000000, 0.233695500000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.188129190000000, 0.188129190000000, 0.869297490000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.688129190000000, 0.188129190000000, 0.869297490000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.188129190000000, 0.688129190000000, 0.869297490000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.688129190000000, 0.688129190000000, 0.869297490000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.311870810000000, 0.311870810000000, 0.369297490000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.811870810000000, 0.311870810000000, 0.369297490000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.311870810000000, 0.811870810000000, 0.369297490000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.811870810000000, 0.811870810000000, 0.369297490000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.340738785000000, 0.340738785000000, 0.733695500000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.840738785000000, 0.340738785000000, 0.733695500000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.340738785000000, 0.840738785000000, 0.733695500000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.840738785000000, 0.840738785000000, 0.733695500000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.598663000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.598663000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.598663000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.598663000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.098663000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.098663000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.098663000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.098663000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.340738785000000, 0.233695500000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.340738785000000, 0.233695500000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.000000000000000, 0.840738785000000, 0.233695500000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.500000000000000, 0.840738785000000, 0.233695500000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.000000000000000, 0.311870810000000, 0.869297490000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.500000000000000, 0.311870810000000, 0.869297490000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.811870810000000, 0.869297490000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.500000000000000, 0.811870810000000, 0.869297490000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 33 coordinates: [ 0.000000000000000, 0.188129190000000, 0.369297490000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.500000000000000, 0.188129190000000, 0.369297490000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.000000000000000, 0.688129190000000, 0.369297490000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.500000000000000, 0.688129190000000, 0.369297490000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.159261215000000, 0.000000000000000, 0.733695500000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.659261215000000, 0.000000000000000, 0.733695500000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.159261215000000, 0.500000000000000, 0.733695500000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.659261215000000, 0.500000000000000, 0.733695500000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.000000000000000, 0.159261215000000, 0.733695500000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.500000000000000, 0.159261215000000, 0.733695500000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 43 coordinates: [ 0.000000000000000, 0.659261215000000, 0.733695500000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 44 coordinates: [ 0.500000000000000, 0.659261215000000, 0.733695500000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 45 coordinates: [ 0.188129190000000, 0.000000000000000, 0.369297490000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 46 coordinates: [ 0.688129190000000, 0.000000000000000, 0.369297490000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 47 coordinates: [ 0.188129190000000, 0.500000000000000, 0.369297490000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 48 coordinates: [ 0.688129190000000, 0.500000000000000, 0.369297490000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 49 coordinates: [ 0.166666665000000, 0.333333335000000, 0.098663000000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 50 coordinates: [ 0.666666665000000, 0.333333335000000, 0.098663000000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 51 coordinates: [ 0.166666665000000, 0.833333335000000, 0.098663000000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 52 coordinates: [ 0.666666665000000, 0.833333335000000, 0.098663000000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.598663000000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.598663000000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.598663000000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.598663000000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 57 coordinates: [ 0.311870810000000, 0.000000000000000, 0.869297490000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 58 coordinates: [ 0.811870810000000, 0.000000000000000, 0.869297490000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 59 coordinates: [ 0.311870810000000, 0.500000000000000, 0.869297490000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 60 coordinates: [ 0.811870810000000, 0.500000000000000, 0.869297490000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 61 coordinates: [ 0.340738785000000, 0.000000000000000, 0.233695500000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 62 coordinates: [ 0.840738785000000, 0.000000000000000, 0.233695500000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 63 coordinates: [ 0.340738785000000, 0.500000000000000, 0.233695500000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 64 coordinates: [ 0.840738785000000, 0.500000000000000, 0.233695500000000 ] mass: 6.941000 reduced_to: 61 - symbol: Ti # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.001932440000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.001932440000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.001932440000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.001932440000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.501932440000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.501932440000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.501932440000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.501932440000000 ] mass: 47.867000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.157579920000000, 0.157579920000000, 0.049868930000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.657579920000000, 0.157579920000000, 0.049868930000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.157579920000000, 0.657579920000000, 0.049868930000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.657579920000000, 0.657579920000000, 0.049868930000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.342420080000000, 0.342420080000000, 0.549868930000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.842420080000000, 0.342420080000000, 0.549868930000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.342420080000000, 0.842420080000000, 0.549868930000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.842420080000000, 0.842420080000000, 0.549868930000000 ] mass: 32.065000 reduced_to: 77 - 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symbol: S # 108 coordinates: [ 0.500000000000000, 0.657579920000000, 0.549868930000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.283512490000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.283512490000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.283512490000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.283512490000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 113 coordinates: [ 0.166666665000000, 0.333333335000000, 0.783512490000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 114 coordinates: [ 0.666666665000000, 0.333333335000000, 0.783512490000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 115 coordinates: [ 0.166666665000000, 0.833333335000000, 0.783512490000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 116 coordinates: [ 0.666666665000000, 0.833333335000000, 0.783512490000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 117 coordinates: [ 0.342420080000000, 0.000000000000000, 0.049868930000000 ] mass: 32.065000 reduced_to: 117 - symbol: S # 118 coordinates: [ 0.842420080000000, 0.000000000000000, 0.049868930000000 ] mass: 32.065000 reduced_to: 117 - symbol: S # 119 coordinates: [ 0.342420080000000, 0.500000000000000, 0.049868930000000 ] mass: 32.065000 reduced_to: 117 - symbol: S # 120 coordinates: [ 0.842420080000000, 0.500000000000000, 0.049868930000000 ] mass: 32.065000 reduced_to: 117born_effective_charge:- # 1 (Li) - [ 0.982328880000000, -0.038338690000000, 0.109164470000000 ] - [ -0.038338690000000, 0.938059170000000, 0.189078410000000 ] - [ -0.118499380000000, -0.205246940000000, 1.179189250000000 ]- # 2 (Li) - [ 0.939707120000000, 0.014320640000000, -0.177020830000000 ] - [ 0.014320640000000, 0.956243170000000, -0.306609070000000 ] - [ -0.157209480000000, -0.272294800000000, 0.822981030000000 ]- # 3 (Li) - [ 0.939707120000000, 0.014320640000000, 0.177020830000000 ] - [ 0.014320640000000, 0.956243170000000, 0.306609070000000 ] - [ 0.157209480000000, 0.272294800000000, 0.822981030000000 ]- # 4 (Li) - [ 0.982328880000000, -0.038338690000000, -0.109164470000000 ] - [ -0.038338690000000, 0.938059170000000, -0.189078410000000 ] - [ 0.118499380000000, 0.205246940000000, 1.179189250000000 ]- # 5 (Li) - [ 1.144696260000000, 0.327135310000000, 0.000000000000000 ] - [ -0.327135310000000, 1.144696260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.047733030000000 ]- # 6 (Li) - [ 1.144696259861915, -0.327135310239169, 0.000000000000000 ] - [ 0.327135309760831, 1.144696260138084, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.047733030000000 ]- # 7 (Li) - [ 0.982328876987816, 0.038338691851489, 0.109164471446980 ] - [ 0.038338691626681, 0.938059173012184, -0.189078408794546 ] - [ -0.118499374002385, 0.205246943864407, 1.179189250000000 ]- # 8 (Li) - [ 0.939707119461548, -0.014320639731111, -0.177020828780141 ] - [ -0.014320639647139, 0.956243170538452, 0.306609070104231 ] - [ -0.157209474003467, 0.272294803995000, 0.822981030000000 ]- # 9 (Li) - 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