# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7e99a528-c6ff-4191-958f-2a562f7b44f4/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 Li3AuO3 / P4_2/mnm (136) / materials id 7471](https://mdr.nims.go.jp/datasets/94b901c5-9354-49b2-87dc-7b2348a881ad) ## 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: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 9.049401080000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.049401080000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.595889390000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.593750660000000, 0.138459270000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.361540730000000, 0.093750660000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.638459270000000, 0.906249340000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.406249340000000, 0.861540730000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.093750660000000, 0.361540730000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.906249340000000, 0.638459270000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.138459270000000, 0.593750660000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.861540730000000, 0.406249340000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.165034850000000, 0.165034850000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.334965150000000, 0.665034850000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.665034850000000, 0.334965150000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.834965150000000, 0.834965150000000, 0.000000000000000 ] mass: 6.941000 - symbol: O # 13 coordinates: [ 0.106880090000000, 0.106880090000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.893119910000000, 0.893119910000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.606880090000000, 0.393119910000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.393119910000000, 0.606880090000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.161958110000000, 0.380719390000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.119280610000000, 0.661958110000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.880719390000000, 0.338041890000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.838041890000000, 0.619280610000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.661958110000000, 0.119280610000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.338041890000000, 0.880719390000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.380719390000000, 0.161958110000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.619280610000000, 0.838041890000000, 0.000000000000000 ] mass: 15.999400 - symbol: Au # 25 coordinates: [ 0.618571420000000, 0.618571420000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 26 coordinates: [ 0.118571420000000, 0.881428580000000, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 27 coordinates: [ 0.381428580000000, 0.381428580000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 28 coordinates: [ 0.881428580000000, 0.118571420000000, 0.500000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.110504550650329, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.110504550650329, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.278095317053120 ] # c*unit_cell: lattice: - [ 9.049401080000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.049401080000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.595889390000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.593750660000000, 0.138459270000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.361540730000000, 0.093750660000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.638459270000000, 0.906249340000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.406249340000000, 0.861540730000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.093750660000000, 0.361540730000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.906249340000000, 0.638459270000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.138459270000000, 0.593750660000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.861540730000000, 0.406249340000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.165034850000000, 0.165034850000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.334965150000000, 0.665034850000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.665034850000000, 0.334965150000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.834965150000000, 0.834965150000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.106880090000000, 0.106880090000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.893119910000000, 0.893119910000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.606880090000000, 0.393119910000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.393119910000000, 0.606880090000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.161958110000000, 0.380719390000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.119280610000000, 0.661958110000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.880719390000000, 0.338041890000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.838041890000000, 0.619280610000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.661958110000000, 0.119280610000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.338041890000000, 0.880719390000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.380719390000000, 0.161958110000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.619280610000000, 0.838041890000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: Au # 25 coordinates: [ 0.618571420000000, 0.618571420000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 26 coordinates: [ 0.118571420000000, 0.881428580000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 26 - symbol: Au # 27 coordinates: [ 0.381428580000000, 0.381428580000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 27 - symbol: Au # 28 coordinates: [ 0.881428580000000, 0.118571420000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 28supercell: lattice: - [ 9.049401080000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.049401080000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.787668170000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.593750660000000, 0.138459270000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.593750660000000, 0.138459270000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.593750660000000, 0.138459270000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.361540730000000, 0.093750660000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.361540730000000, 0.093750660000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 6 coordinates: [ 0.361540730000000, 0.093750660000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 7 coordinates: [ 0.638459270000000, 0.906249340000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.638459270000000, 0.906249340000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.638459270000000, 0.906249340000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 10 coordinates: [ 0.406249340000000, 0.861540730000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.406249340000000, 0.861540730000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 12 coordinates: [ 0.406249340000000, 0.861540730000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 13 coordinates: [ 0.093750660000000, 0.361540730000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.093750660000000, 0.361540730000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.093750660000000, 0.361540730000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.906249340000000, 0.638459270000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.906249340000000, 0.638459270000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 18 coordinates: [ 0.906249340000000, 0.638459270000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 19 coordinates: [ 0.138459270000000, 0.593750660000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.138459270000000, 0.593750660000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.138459270000000, 0.593750660000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.861540730000000, 0.406249340000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 23 coordinates: [ 0.861540730000000, 0.406249340000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 24 coordinates: [ 0.861540730000000, 0.406249340000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 25 coordinates: [ 0.165034850000000, 0.165034850000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.165034850000000, 0.165034850000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.165034850000000, 0.165034850000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.334965150000000, 0.665034850000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 29 coordinates: [ 0.334965150000000, 0.665034850000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 30 coordinates: [ 0.334965150000000, 0.665034850000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 31 coordinates: [ 0.665034850000000, 0.334965150000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.665034850000000, 0.334965150000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 33 coordinates: [ 0.665034850000000, 0.334965150000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 34 coordinates: [ 0.834965150000000, 0.834965150000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 34 - symbol: Li # 35 coordinates: [ 0.834965150000000, 0.834965150000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 34 - symbol: Li # 36 coordinates: [ 0.834965150000000, 0.834965150000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 34 - symbol: O # 37 coordinates: [ 0.106880090000000, 0.106880090000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.106880090000000, 0.106880090000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.106880090000000, 0.106880090000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.893119910000000, 0.893119910000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.893119910000000, 0.893119910000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 42 coordinates: [ 0.893119910000000, 0.893119910000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 40 - symbol: O # 43 coordinates: [ 0.606880090000000, 0.393119910000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.606880090000000, 0.393119910000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.606880090000000, 0.393119910000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.393119910000000, 0.606880090000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.393119910000000, 0.606880090000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.393119910000000, 0.606880090000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.161958110000000, 0.380719390000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.161958110000000, 0.380719390000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.161958110000000, 0.380719390000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.119280610000000, 0.661958110000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.119280610000000, 0.661958110000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 54 coordinates: [ 0.119280610000000, 0.661958110000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 52 - symbol: O # 55 coordinates: [ 0.880719390000000, 0.338041890000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.880719390000000, 0.338041890000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.880719390000000, 0.338041890000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.838041890000000, 0.619280610000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.838041890000000, 0.619280610000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 58 - symbol: O # 60 coordinates: [ 0.838041890000000, 0.619280610000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 58 - symbol: O # 61 coordinates: [ 0.661958110000000, 0.119280610000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.661958110000000, 0.119280610000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.661958110000000, 0.119280610000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.338041890000000, 0.880719390000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.338041890000000, 0.880719390000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.338041890000000, 0.880719390000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.380719390000000, 0.161958110000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.380719390000000, 0.161958110000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.380719390000000, 0.161958110000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.619280610000000, 0.838041890000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.619280610000000, 0.838041890000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 70 - symbol: O # 72 coordinates: [ 0.619280610000000, 0.838041890000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 70 - symbol: Au # 73 coordinates: [ 0.618571420000000, 0.618571420000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 74 coordinates: [ 0.618571420000000, 0.618571420000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 75 coordinates: [ 0.618571420000000, 0.618571420000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 76 coordinates: [ 0.118571420000000, 0.881428580000000, 0.166666666666667 ] mass: 196.966569 reduced_to: 76 - symbol: Au # 77 coordinates: [ 0.118571420000000, 0.881428580000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 76 - symbol: Au # 78 coordinates: [ 0.118571420000000, 0.881428580000000, 0.833333333333333 ] mass: 196.966569 reduced_to: 76 - symbol: Au # 79 coordinates: [ 0.381428580000000, 0.381428580000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 79 - symbol: Au # 80 coordinates: [ 0.381428580000000, 0.381428580000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 79 - symbol: Au # 81 coordinates: [ 0.381428580000000, 0.381428580000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 79 - symbol: Au # 82 coordinates: [ 0.881428580000000, 0.118571420000000, 0.166666666666667 ] mass: 196.966569 reduced_to: 82 - symbol: Au # 83 coordinates: [ 0.881428580000000, 0.118571420000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 82 - symbol: Au # 84 coordinates: [ 0.881428580000000, 0.118571420000000, 0.833333333333333 ] mass: 196.966569 reduced_to: 82born_effective_charge:- # 1 (Li) - [ 1.051082700000000, -0.131400620000000, 0.000000000000000 ] - [ -0.353280600000000, 1.415356340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.992295980000000 ]- # 2 (Li) - [ 1.415356340000000, 0.353280600000000, 0.000000000000000 ] - [ 0.131400620000000, 1.051082700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.992295980000000 ]- # 3 (Li) - [ 1.415356340000000, 0.353280600000000, 0.000000000000000 ] - [ 0.131400620000000, 1.051082700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.992295980000000 ]- # 4 (Li) - [ 1.051082700000000, -0.131400620000000, 0.000000000000000 ] - [ -0.353280600000000, 1.415356340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.992295980000000 ]- # 5 (Li) - [ 1.051082700000000, 0.131400620000000, 0.000000000000000 ] - [ 0.353280600000000, 1.415356340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.992295980000000 ]- # 6 (Li) - [ 1.051082700000000, 0.131400620000000, 0.000000000000000 ] - [ 0.353280600000000, 1.415356340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.992295980000000 ]- # 7 (Li) - [ 1.415356340000000, -0.353280600000000, 0.000000000000000 ] - [ -0.131400620000000, 1.051082700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.992295980000000 ]- # 8 (Li) - [ 1.415356340000000, -0.353280600000000, 0.000000000000000 ] - [ -0.131400620000000, 1.051082700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.992295980000000 ]- # 9 (Li) - [ 1.003926310000000, 0.449837520000000, 0.000000000000000 ] - [ 0.449837530000000, 1.003926310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.012962760000000 ]- # 10 (Li) - [ 1.003926310000000, -0.449837530000000, 0.000000000000000 ] - [ -0.449837520000000, 1.003926310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.012962760000000 ]- # 11 (Li) - [ 1.003926310000000, -0.449837530000000, 0.000000000000000 ] - [ -0.449837520000000, 1.003926310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.012962760000000 ]- # 12 (Li) - [ 1.003926310000000, 0.449837520000000, 0.000000000000000 ] - [ 0.449837530000000, 1.003926310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.012962760000000 ]- # 13 (O) - [ -2.022637490000000, 0.254516430000000, 0.000000000000000 ] - [ 0.254516430000000, -2.022637490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.663779410000000 ]- # 14 (O) - [ -2.022637490000000, 0.254516430000000, 0.000000000000000 ] - [ 0.254516430000000, -2.022637490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.663779410000000 ]- # 15 (O) - [ -2.022637490000000, -0.254516430000000, 0.000000000000000 ] - [ -0.254516430000000, -2.022637490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.663779410000000 ]- # 16 (O) - [ -2.022637490000000, -0.254516430000000, 0.000000000000000 ] - [ -0.254516430000000, -2.022637490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.663779410000000 ]- # 17 (O) - [ -2.299957060000000, -0.025178500000000, 0.000000000000000 ] - [ -0.322837000000000, -1.406365100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.117929090000000 ]- # 18 (O) - [ -1.406365100000000, 0.322837000000000, 0.000000000000000 ] - [ 0.025178500000000, -2.299957060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.117929090000000 ]- # 19 (O) - [ -1.406365100000000, 0.322837000000000, 0.000000000000000 ] - [ 0.025178500000000, -2.299957060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.117929090000000 ]- # 20 (O) - [ -2.299957060000000, -0.025178500000000, 0.000000000000000 ] - [ -0.322837000000000, -1.406365100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.117929090000000 ]- # 21 (O) - [ -2.299957060000000, 0.025178500000000, 0.000000000000000 ] - [ 0.322837000000000, -1.406365100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.117929090000000 ]- # 22 (O) - [ -2.299957060000000, 0.025178500000000, 0.000000000000000 ] - 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