# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/33c3d8fe-884b-436d-a1be-daec4e574fb9/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 Li3Sc(BO3)2 / P2_1/c (14) / materials id 557012](https://mdr.nims.go.jp/datasets/89ecbcc8-2e88-40ac-ae41-da4c1d32a36b) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.768975140000000, 0.000000000000000, -0.001338300000000 ] # a - [ 0.000000000000000, 5.903860080000000, 0.000000000000000 ] # b - [ -4.676359090000000, 0.000000000000000, 8.144544300000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.312518560000000, 0.750349510000000, 0.796441100000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.312518560000000, 0.749650490000000, 0.296441100000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.687481440000000, 0.250349510000000, 0.703558900000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.687481440000000, 0.249650490000000, 0.203558900000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Sc # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 - symbol: Sc # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 - symbol: B # 9 coordinates: [ 0.391479510000000, 0.192384080000000, 0.375718100000000 ] mass: 10.811000 - symbol: B # 10 coordinates: [ 0.608520490000000, 0.692384080000000, 0.124281900000000 ] mass: 10.811000 - symbol: B # 11 coordinates: [ 0.608520490000000, 0.807615920000000, 0.624281900000000 ] mass: 10.811000 - symbol: B # 12 coordinates: [ 0.391479510000000, 0.307615920000000, 0.875718100000000 ] mass: 10.811000 - symbol: O # 13 coordinates: [ 0.370019480000000, 0.417857270000000, 0.740216270000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.370019480000000, 0.082142730000000, 0.240216270000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.304665720000000, 0.748998430000000, 0.496243690000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.695334280000000, 0.248998430000000, 0.003756310000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.876842700000000, 0.763700020000000, 0.609733570000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.629980520000000, 0.582142730000000, 0.259783730000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.695334280000000, 0.251001570000000, 0.503756310000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.304665720000000, 0.751001570000000, 0.996243690000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.629980520000000, 0.917857270000000, 0.759783730000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.876842700000000, 0.736299980000000, 0.109733570000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.123157300000000, 0.263700020000000, 0.890266430000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.123157300000000, 0.236299980000000, 0.390266430000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.209722450638938, 0.000000000000000, 0.120416496282361 ] # a* - [ 0.000000000000000, 0.169380707952008, 0.000000000000000 ] # b* - [ 0.000034461296464, 0.000000000000000, 0.122801364515505 ] # c*unit_cell: lattice: - [ 4.768975140000000, 0.000000000000000, -0.001338300000000 ] # a - [ 0.000000000000000, 5.903860080000000, 0.000000000000000 ] # b - [ -4.676359090000000, 0.000000000000000, 8.144544300000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.312518560000000, 0.750349510000000, 0.796441100000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.312518560000000, 0.749650490000000, 0.296441100000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.687481440000000, 0.250349510000000, 0.703558900000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.687481440000000, 0.249650490000000, 0.203558900000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Sc # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 7 - symbol: Sc # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 8 - symbol: B # 9 coordinates: [ 0.391479510000000, 0.192384080000000, 0.375718100000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.608520490000000, 0.692384080000000, 0.124281900000000 ] mass: 10.811000 reduced_to: 10 - symbol: B # 11 coordinates: [ 0.608520490000000, 0.807615920000000, 0.624281900000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.391479510000000, 0.307615920000000, 0.875718100000000 ] mass: 10.811000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.370019480000000, 0.417857270000000, 0.740216270000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.370019480000000, 0.082142730000000, 0.240216270000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.304665720000000, 0.748998430000000, 0.496243690000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.695334280000000, 0.248998430000000, 0.003756310000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.876842700000000, 0.763700020000000, 0.609733570000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.629980520000000, 0.582142730000000, 0.259783730000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.695334280000000, 0.251001570000000, 0.503756310000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.304665720000000, 0.751001570000000, 0.996243690000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.629980520000000, 0.917857270000000, 0.759783730000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.876842700000000, 0.736299980000000, 0.109733570000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.123157300000000, 0.263700020000000, 0.890266430000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.123157300000000, 0.236299980000000, 0.390266430000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 9.537950280000000, 0.000000000000000, -0.002676600000000 ] # a - [ 0.000000000000000, 11.807720160000001, 0.000000000000000 ] # b - [ -4.676359090000000, 0.000000000000000, 8.144544300000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.156259280000000, 0.375174755000000, 0.796441100000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.656259280000000, 0.375174755000000, 0.796441100000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.156259280000000, 0.875174755000000, 0.796441100000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.656259280000000, 0.875174755000000, 0.796441100000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.156259280000000, 0.374825245000000, 0.296441100000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.656259280000000, 0.374825245000000, 0.296441100000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.156259280000000, 0.874825245000000, 0.296441100000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.656259280000000, 0.874825245000000, 0.296441100000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.343740720000000, 0.125174755000000, 0.703558900000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.843740720000000, 0.125174755000000, 0.703558900000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.343740720000000, 0.625174755000000, 0.703558900000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.843740720000000, 0.625174755000000, 0.703558900000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.343740720000000, 0.124825245000000, 0.203558900000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.843740720000000, 0.124825245000000, 0.203558900000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.343740720000000, 0.624825245000000, 0.203558900000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.843740720000000, 0.624825245000000, 0.203558900000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Sc # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 29 - symbol: B # 33 coordinates: [ 0.195739755000000, 0.096192040000000, 0.375718100000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 34 coordinates: [ 0.695739755000000, 0.096192040000000, 0.375718100000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 35 coordinates: [ 0.195739755000000, 0.596192040000000, 0.375718100000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 36 coordinates: [ 0.695739755000000, 0.596192040000000, 0.375718100000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 37 coordinates: [ 0.304260245000000, 0.346192040000000, 0.124281900000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 38 coordinates: [ 0.804260245000000, 0.346192040000000, 0.124281900000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 39 coordinates: [ 0.304260245000000, 0.846192040000000, 0.124281900000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 40 coordinates: [ 0.804260245000000, 0.846192040000000, 0.124281900000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 41 coordinates: [ 0.304260245000000, 0.403807960000000, 0.624281900000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 42 coordinates: [ 0.804260245000000, 0.403807960000000, 0.624281900000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 43 coordinates: [ 0.304260245000000, 0.903807960000000, 0.624281900000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 44 coordinates: [ 0.804260245000000, 0.903807960000000, 0.624281900000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 45 coordinates: [ 0.195739755000000, 0.153807960000000, 0.875718100000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 46 coordinates: [ 0.695739755000000, 0.153807960000000, 0.875718100000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 47 coordinates: [ 0.195739755000000, 0.653807960000000, 0.875718100000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 48 coordinates: [ 0.695739755000000, 0.653807960000000, 0.875718100000000 ] mass: 10.811000 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.185009740000000, 0.208928635000000, 0.740216270000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.685009740000000, 0.208928635000000, 0.740216270000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.185009740000000, 0.708928635000000, 0.740216270000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.685009740000000, 0.708928635000000, 0.740216270000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.185009740000000, 0.041071365000000, 0.240216270000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.685009740000000, 0.041071365000000, 0.240216270000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.185009740000000, 0.541071365000000, 0.240216270000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.685009740000000, 0.541071365000000, 0.240216270000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.152332860000000, 0.374499215000000, 0.496243690000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.652332860000000, 0.374499215000000, 0.496243690000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.152332860000000, 0.874499215000000, 0.496243690000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.652332860000000, 0.874499215000000, 0.496243690000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.347667140000000, 0.124499215000000, 0.003756310000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.847667140000000, 0.124499215000000, 0.003756310000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.347667140000000, 0.624499215000000, 0.003756310000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.847667140000000, 0.624499215000000, 0.003756310000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.438421350000000, 0.381850010000000, 0.609733570000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.938421350000000, 0.381850010000000, 0.609733570000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.438421350000000, 0.881850010000000, 0.609733570000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.938421350000000, 0.881850010000000, 0.609733570000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.314990260000000, 0.291071365000000, 0.259783730000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.814990260000000, 0.291071365000000, 0.259783730000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.314990260000000, 0.791071365000000, 0.259783730000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.814990260000000, 0.791071365000000, 0.259783730000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.347667140000000, 0.125500785000000, 0.503756310000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.847667140000000, 0.125500785000000, 0.503756310000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.347667140000000, 0.625500785000000, 0.503756310000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.847667140000000, 0.625500785000000, 0.503756310000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.152332860000000, 0.375500785000000, 0.996243690000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.652332860000000, 0.375500785000000, 0.996243690000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.152332860000000, 0.875500785000000, 0.996243690000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.652332860000000, 0.875500785000000, 0.996243690000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.314990260000000, 0.458928635000000, 0.759783730000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.814990260000000, 0.458928635000000, 0.759783730000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.314990260000000, 0.958928635000000, 0.759783730000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.814990260000000, 0.958928635000000, 0.759783730000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.438421350000000, 0.368149990000000, 0.109733570000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.938421350000000, 0.368149990000000, 0.109733570000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.438421350000000, 0.868149990000000, 0.109733570000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.938421350000000, 0.868149990000000, 0.109733570000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.061578650000000, 0.131850010000000, 0.890266430000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.561578650000000, 0.131850010000000, 0.890266430000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.061578650000000, 0.631850010000000, 0.890266430000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.561578650000000, 0.631850010000000, 0.890266430000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.061578650000000, 0.118149990000000, 0.390266430000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.561578650000000, 0.118149990000000, 0.390266430000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.061578650000000, 0.618149990000000, 0.390266430000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.561578650000000, 0.618149990000000, 0.390266430000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Li) - [ 1.001162490000000, 0.067945410000000, -0.017553100000000 ] - [ 0.017238980000000, 0.969252730000000, 0.115148750000000 ] - [ -0.018599170000000, 0.037610460000000, 1.051952700000000 ]- # 2 (Li) - [ 1.001162490000000, -0.067945410000000, -0.017553100000000 ] - [ -0.017238980000000, 0.969252730000000, -0.115148750000000 ] - [ -0.018599170000000, -0.037610460000000, 1.051952700000000 ]- # 3 (Li) - [ 1.001162490000000, -0.067945410000000, -0.017553100000000 ] - [ -0.017238980000000, 0.969252730000000, -0.115148750000000 ] - [ -0.018599170000000, -0.037610460000000, 1.051952700000000 ]- # 4 (Li) - [ 1.001162490000000, 0.067945410000000, -0.017553100000000 ] - [ 0.017238980000000, 0.969252730000000, 0.115148750000000 ] - [ -0.018599170000000, 0.037610460000000, 1.051952700000000 ]- # 5 (Li) - [ 1.129771440000000, -0.034818140000000, 0.003136980000000 ] - [ 0.038742630000000, 1.216463860000000, 0.169508760000000 ] - [ 0.092782110000000, 0.129290110000000, 0.959155860000000 ]- # 6 (Li) - [ 1.129771440000000, 0.034818140000000, 0.003136980000000 ] - [ -0.038742630000000, 1.216463860000000, -0.169508760000000 ] - [ 0.092782110000000, -0.129290110000000, 0.959155860000000 ]- # 7 (Sc) - [ 3.798902790000000, 0.057761550000000, -0.335030800000000 ] - [ 0.139830720000000, 3.905543530000000, -0.192385670000000 ] - [ 0.539550370000000, 0.447034910000000, 3.958748550000000 ]- # 8 (Sc) - [ 3.798902790000000, -0.057761550000000, -0.335030800000000 ] - [ -0.139830720000000, 3.905543530000000, 0.192385670000000 ] - [ 0.539550370000000, -0.447034910000000, 3.958748550000000 ]- # 9 (B) - [ 2.912291130000000, -0.074988490000000, 0.356951530000000 ] - [ -0.388469750000000, 1.356521070000000, 0.964052530000000 ] - [ -0.287136270000000, 0.885511440000000, 2.513218540000000 ]- # 10 (B) - [ 2.912291130000000, 0.074988490000000, 0.356951530000000 ] - [ 0.388469750000000, 1.356521070000000, -0.964052530000000 ] - [ -0.287136270000000, -0.885511440000000, 2.513218540000000 ]- # 11 (B) - [ 2.912291130000000, -0.074988490000000, 0.356951530000000 ] - [ -0.388469750000000, 1.356521070000000, 0.964052530000000 ] - [ -0.287136270000000, 0.885511440000000, 2.513218540000000 ]- # 12 (B) - [ 2.912291130000000, 0.074988490000000, 0.356951530000000 ] - [ 0.388469750000000, 1.356521070000000, -0.964052530000000 ] - [ -0.287136270000000, -0.885511440000000, 2.513218540000000 ]- # 13 (O) - [ -1.483176310000000, -0.025924830000000, 0.025515140000000 ] - [ -0.099765850000000, -1.533142630000000, 0.834856560000000 ] - [ 0.093503010000000, 0.668295010000000, -2.753193850000000 ]- # 14 (O) - [ -1.483176310000000, 0.025924830000000, 0.025515140000000 ] - 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