# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bed549b2-f64b-49fd-b2bb-d54f5e051f17/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 Li3CuO3 / P4_2/mnm (136) / materials id 19970](https://mdr.nims.go.jp/datasets/d87f6053-ecd9-4b8b-a8e9-cf49eda2b29a) ## 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: - [ 8.610501670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.610501670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.598524450000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.164444280000000, 0.835555720000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.335555720000000, 0.335555720000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.835555720000000, 0.164444280000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.664444280000000, 0.664444280000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.104886520000000, 0.637528300000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.862471700000000, 0.604886520000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.137528300000000, 0.395113480000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.895113480000000, 0.362471700000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.604886520000000, 0.862471700000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.395113480000000, 0.137528300000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.637528300000000, 0.104886520000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.362471700000000, 0.895113480000000, 0.000000000000000 ] mass: 6.941000 - symbol: O # 13 coordinates: [ 0.898090120000000, 0.101909880000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.398090120000000, 0.398090120000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.101909880000000, 0.898090120000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.601909880000000, 0.601909880000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.675094890000000, 0.887236360000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.612763640000000, 0.175094890000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.387236360000000, 0.824905110000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.324905110000000, 0.112763640000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.175094890000000, 0.612763640000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.824905110000000, 0.387236360000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.887236360000000, 0.675094890000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.112763640000000, 0.324905110000000, 0.000000000000000 ] mass: 15.999400 - symbol: Cu # 25 coordinates: [ 0.113985980000000, 0.113985980000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 26 coordinates: [ 0.386014020000000, 0.613985980000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 27 coordinates: [ 0.613985980000000, 0.386014020000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 28 coordinates: [ 0.886014020000000, 0.886014020000000, 0.000000000000000 ] mass: 63.546000 reciprocal_lattice: # without 2pi - [ 0.116137251733441, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.116137251733441, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.277891678629556 ] # c*unit_cell: lattice: - [ 8.610501670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.610501670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.598524450000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.164444280000000, 0.835555720000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.335555720000000, 0.335555720000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.835555720000000, 0.164444280000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.664444280000000, 0.664444280000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.104886520000000, 0.637528300000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.862471700000000, 0.604886520000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.137528300000000, 0.395113480000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.895113480000000, 0.362471700000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.604886520000000, 0.862471700000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.395113480000000, 0.137528300000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.637528300000000, 0.104886520000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.362471700000000, 0.895113480000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.898090120000000, 0.101909880000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.398090120000000, 0.398090120000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.101909880000000, 0.898090120000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.601909880000000, 0.601909880000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.675094890000000, 0.887236360000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.612763640000000, 0.175094890000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.387236360000000, 0.824905110000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.324905110000000, 0.112763640000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.175094890000000, 0.612763640000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.824905110000000, 0.387236360000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.887236360000000, 0.675094890000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.112763640000000, 0.324905110000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: Cu # 25 coordinates: [ 0.113985980000000, 0.113985980000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.386014020000000, 0.613985980000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 26 - symbol: Cu # 27 coordinates: [ 0.613985980000000, 0.386014020000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 27 - symbol: Cu # 28 coordinates: [ 0.886014020000000, 0.886014020000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 28supercell: lattice: - [ 8.610501670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.610501670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.795573350000002 ] # c points: - symbol: Li # 1 coordinates: [ 0.164444280000000, 0.835555720000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.164444280000000, 0.835555720000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.164444280000000, 0.835555720000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.335555720000000, 0.335555720000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.335555720000000, 0.335555720000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 6 coordinates: [ 0.335555720000000, 0.335555720000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 7 coordinates: [ 0.835555720000000, 0.164444280000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.835555720000000, 0.164444280000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.835555720000000, 0.164444280000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 10 coordinates: [ 0.664444280000000, 0.664444280000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.664444280000000, 0.664444280000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 12 coordinates: [ 0.664444280000000, 0.664444280000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 13 coordinates: [ 0.104886520000000, 0.637528300000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.104886520000000, 0.637528300000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.104886520000000, 0.637528300000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.862471700000000, 0.604886520000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.862471700000000, 0.604886520000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 18 coordinates: [ 0.862471700000000, 0.604886520000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 19 coordinates: [ 0.137528300000000, 0.395113480000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.137528300000000, 0.395113480000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.137528300000000, 0.395113480000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.895113480000000, 0.362471700000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 23 coordinates: [ 0.895113480000000, 0.362471700000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 24 coordinates: [ 0.895113480000000, 0.362471700000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 25 coordinates: [ 0.604886520000000, 0.862471700000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.604886520000000, 0.862471700000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.604886520000000, 0.862471700000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.395113480000000, 0.137528300000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 29 coordinates: [ 0.395113480000000, 0.137528300000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 30 coordinates: [ 0.395113480000000, 0.137528300000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 31 coordinates: [ 0.637528300000000, 0.104886520000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.637528300000000, 0.104886520000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 33 coordinates: [ 0.637528300000000, 0.104886520000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 34 coordinates: [ 0.362471700000000, 0.895113480000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 34 - symbol: Li # 35 coordinates: [ 0.362471700000000, 0.895113480000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 34 - symbol: Li # 36 coordinates: [ 0.362471700000000, 0.895113480000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 34 - symbol: O # 37 coordinates: [ 0.898090120000000, 0.101909880000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.898090120000000, 0.101909880000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.898090120000000, 0.101909880000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.398090120000000, 0.398090120000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.398090120000000, 0.398090120000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 42 coordinates: [ 0.398090120000000, 0.398090120000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 40 - symbol: O # 43 coordinates: [ 0.101909880000000, 0.898090120000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.101909880000000, 0.898090120000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.101909880000000, 0.898090120000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.601909880000000, 0.601909880000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.601909880000000, 0.601909880000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.601909880000000, 0.601909880000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.675094890000000, 0.887236360000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.675094890000000, 0.887236360000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.675094890000000, 0.887236360000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.612763640000000, 0.175094890000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.612763640000000, 0.175094890000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 54 coordinates: [ 0.612763640000000, 0.175094890000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 52 - symbol: O # 55 coordinates: [ 0.387236360000000, 0.824905110000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.387236360000000, 0.824905110000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.387236360000000, 0.824905110000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.324905110000000, 0.112763640000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.324905110000000, 0.112763640000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 58 - symbol: O # 60 coordinates: [ 0.324905110000000, 0.112763640000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 58 - symbol: O # 61 coordinates: [ 0.175094890000000, 0.612763640000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.175094890000000, 0.612763640000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.175094890000000, 0.612763640000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.824905110000000, 0.387236360000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.824905110000000, 0.387236360000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.824905110000000, 0.387236360000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.887236360000000, 0.675094890000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.887236360000000, 0.675094890000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.887236360000000, 0.675094890000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.112763640000000, 0.324905110000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.112763640000000, 0.324905110000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 70 - symbol: O # 72 coordinates: [ 0.112763640000000, 0.324905110000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 70 - symbol: Cu # 73 coordinates: [ 0.113985980000000, 0.113985980000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.113985980000000, 0.113985980000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.113985980000000, 0.113985980000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.386014020000000, 0.613985980000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 77 coordinates: [ 0.386014020000000, 0.613985980000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 78 coordinates: [ 0.386014020000000, 0.613985980000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 79 coordinates: [ 0.613985980000000, 0.386014020000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 80 coordinates: [ 0.613985980000000, 0.386014020000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 81 coordinates: [ 0.613985980000000, 0.386014020000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 82 coordinates: [ 0.886014020000000, 0.886014020000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 83 coordinates: [ 0.886014020000000, 0.886014020000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 84 coordinates: [ 0.886014020000000, 0.886014020000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 82born_effective_charge:- # 1 (Li) - [ 1.023842770000000, -0.515884940000000, 0.000000000000000 ] - [ -0.515884940000000, 1.023842770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.999589570000000 ]- # 2 (Li) - [ 1.023842770000000, 0.515884940000000, 0.000000000000000 ] - [ 0.515884940000000, 1.023842770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.999589570000000 ]- # 3 (Li) - [ 1.023842770000000, -0.515884940000000, 0.000000000000000 ] - [ -0.515884940000000, 1.023842770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.999589570000000 ]- # 4 (Li) - [ 1.023842770000000, 0.515884940000000, 0.000000000000000 ] - [ 0.515884940000000, 1.023842770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.999589570000000 ]- # 5 (Li) - [ 0.957817410000000, -0.096181060000000, 0.000000000000000 ] - [ -0.432753870000000, 1.506377060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.999344640000000 ]- # 6 (Li) - [ 1.506377060000000, 0.432753870000000, 0.000000000000000 ] - [ 0.096181060000000, 0.957817410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.999344640000000 ]- # 7 (Li) - [ 1.506377060000000, 0.432753870000000, 0.000000000000000 ] - [ 0.096181060000000, 0.957817410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.999344640000000 ]- # 8 (Li) - [ 0.957817410000000, -0.096181060000000, 0.000000000000000 ] - [ -0.432753870000000, 1.506377060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.999344640000000 ]- # 9 (Li) - [ 0.957817410000000, 0.096181060000000, 0.000000000000000 ] - [ 0.432753870000000, 1.506377060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.999344640000000 ]- # 10 (Li) - [ 0.957817410000000, 0.096181060000000, 0.000000000000000 ] - [ 0.432753870000000, 1.506377060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.999344640000000 ]- # 11 (Li) - [ 1.506377060000000, -0.432753870000000, 0.000000000000000 ] - [ -0.096181060000000, 0.957817410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.999344640000000 ]- # 12 (Li) - [ 1.506377060000000, -0.432753870000000, 0.000000000000000 ] - [ -0.096181060000000, 0.957817410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.999344640000000 ]- # 13 (O) - [ -1.529645120000000, -0.071984010000000, 0.000000000000000 ] - [ -0.071984010000000, -1.529645120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.759483420000000 ]- # 14 (O) - [ -1.529645120000000, 0.071984010000000, 0.000000000000000 ] - [ 0.071984010000000, -1.529645120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.759483420000000 ]- # 15 (O) - [ -1.529645120000000, -0.071984010000000, 0.000000000000000 ] - [ -0.071984010000000, -1.529645120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.759483420000000 ]- # 16 (O) - [ -1.529645120000000, 0.071984010000000, 0.000000000000000 ] - [ 0.071984010000000, -1.529645120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.759483420000000 ]- # 17 (O) - [ -2.191803900000000, 0.087366990000000, 0.000000000000000 ] - [ -0.399097310000000, -1.337152470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.220956540000000 ]- # 18 (O) - [ -1.337152470000000, 0.399097310000000, 0.000000000000000 ] - [ -0.087366990000000, -2.191803900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.220956540000000 ]- # 19 (O) - [ -1.337152470000000, 0.399097310000000, 0.000000000000000 ] - [ -0.087366990000000, -2.191803900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.220956540000000 ]- # 20 (O) - [ -2.191803900000000, 0.087366990000000, 0.000000000000000 ] - [ -0.399097310000000, -1.337152470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.220956540000000 ]- # 21 (O) - [ -2.191803900000000, -0.087366990000000, 0.000000000000000 ] - [ 0.399097310000000, -1.337152470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.220956540000000 ]- # 22 (O) - 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