# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/21bc0865-a5ba-4ee6-bc1e-d255ca2ee3a6/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 Na3AuO3 / P4_2/mnm (136) / materials id 768915](https://mdr.nims.go.jp/datasets/e46abf7f-2726-4723-9aa5-2a1fb8c4141f) ## 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: - [ 9.399231309999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.399231309999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.526560020000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.374981150000000, 0.878039870000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.621960130000000, 0.874981150000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.145188860000000, 0.854811140000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.645188860000000, 0.645188860000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.121960130000000, 0.625018850000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.874981150000000, 0.621960130000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.125018850000000, 0.378039870000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.878039870000000, 0.374981150000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.354811140000000, 0.354811140000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.854811140000000, 0.145188860000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.378039870000000, 0.125018850000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.625018850000000, 0.121960130000000, 0.000000000000000 ] mass: 22.989769 - symbol: Au # 13 coordinates: [ 0.883883020000000, 0.883883020000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 14 coordinates: [ 0.383883020000000, 0.616116980000000, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 15 coordinates: [ 0.616116980000000, 0.383883020000000, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 16 coordinates: [ 0.116116980000000, 0.116116980000000, 0.000000000000000 ] mass: 196.966569 - symbol: O # 17 coordinates: [ 0.101940170000000, 0.898059830000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.672525350000000, 0.885482410000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.385482410000000, 0.827474650000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.885482410000000, 0.672525350000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.172525350000000, 0.614517590000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.601940170000000, 0.601940170000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.398059830000000, 0.398059830000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.827474650000000, 0.385482410000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.114517590000000, 0.327474650000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.614517590000000, 0.172525350000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.327474650000000, 0.114517590000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.898059830000000, 0.101940170000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.106391678959543, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.106391678959543, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.220918312268397 ] # c*unit_cell: lattice: - [ 9.399231309999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.399231309999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.526560020000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.374981150000000, 0.878039870000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.621960130000000, 0.874981150000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.145188860000000, 0.854811140000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.645188860000000, 0.645188860000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.121960130000000, 0.625018850000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.874981150000000, 0.621960130000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.125018850000000, 0.378039870000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.878039870000000, 0.374981150000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.354811140000000, 0.354811140000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.854811140000000, 0.145188860000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.378039870000000, 0.125018850000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.625018850000000, 0.121960130000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: Au # 13 coordinates: [ 0.883883020000000, 0.883883020000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 14 coordinates: [ 0.383883020000000, 0.616116980000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 14 - symbol: Au # 15 coordinates: [ 0.616116980000000, 0.383883020000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 15 - symbol: Au # 16 coordinates: [ 0.116116980000000, 0.116116980000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.101940170000000, 0.898059830000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.672525350000000, 0.885482410000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.385482410000000, 0.827474650000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.885482410000000, 0.672525350000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.172525350000000, 0.614517590000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.601940170000000, 0.601940170000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.398059830000000, 0.398059830000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.827474650000000, 0.385482410000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.114517590000000, 0.327474650000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.614517590000000, 0.172525350000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.327474650000000, 0.114517590000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.898059830000000, 0.101940170000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 9.399231309999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.399231309999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.579680059999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.374981150000000, 0.878039870000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.374981150000000, 0.878039870000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.374981150000000, 0.878039870000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.621960130000000, 0.874981150000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.621960130000000, 0.874981150000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 6 coordinates: [ 0.621960130000000, 0.874981150000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 7 coordinates: [ 0.145188860000000, 0.854811140000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.145188860000000, 0.854811140000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.145188860000000, 0.854811140000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 10 coordinates: [ 0.645188860000000, 0.645188860000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.645188860000000, 0.645188860000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 12 coordinates: [ 0.645188860000000, 0.645188860000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 13 coordinates: [ 0.121960130000000, 0.625018850000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.121960130000000, 0.625018850000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.121960130000000, 0.625018850000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.874981150000000, 0.621960130000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.874981150000000, 0.621960130000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 18 coordinates: [ 0.874981150000000, 0.621960130000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 19 coordinates: [ 0.125018850000000, 0.378039870000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.125018850000000, 0.378039870000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.125018850000000, 0.378039870000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 22 coordinates: [ 0.878039870000000, 0.374981150000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.878039870000000, 0.374981150000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 24 coordinates: [ 0.878039870000000, 0.374981150000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 25 coordinates: [ 0.354811140000000, 0.354811140000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.354811140000000, 0.354811140000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.354811140000000, 0.354811140000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.854811140000000, 0.145188860000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 29 coordinates: [ 0.854811140000000, 0.145188860000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 30 coordinates: [ 0.854811140000000, 0.145188860000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 31 coordinates: [ 0.378039870000000, 0.125018850000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.378039870000000, 0.125018850000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 33 coordinates: [ 0.378039870000000, 0.125018850000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 34 coordinates: [ 0.625018850000000, 0.121960130000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 34 - symbol: Na # 35 coordinates: [ 0.625018850000000, 0.121960130000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 34 - symbol: Na # 36 coordinates: [ 0.625018850000000, 0.121960130000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 34 - symbol: Au # 37 coordinates: [ 0.883883020000000, 0.883883020000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 38 coordinates: [ 0.883883020000000, 0.883883020000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 39 coordinates: [ 0.883883020000000, 0.883883020000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 40 coordinates: [ 0.383883020000000, 0.616116980000000, 0.166666666666667 ] mass: 196.966569 reduced_to: 40 - symbol: Au # 41 coordinates: [ 0.383883020000000, 0.616116980000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 40 - symbol: Au # 42 coordinates: [ 0.383883020000000, 0.616116980000000, 0.833333333333333 ] mass: 196.966569 reduced_to: 40 - symbol: Au # 43 coordinates: [ 0.616116980000000, 0.383883020000000, 0.166666666666667 ] mass: 196.966569 reduced_to: 43 - symbol: Au # 44 coordinates: [ 0.616116980000000, 0.383883020000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 43 - symbol: Au # 45 coordinates: [ 0.616116980000000, 0.383883020000000, 0.833333333333333 ] mass: 196.966569 reduced_to: 43 - symbol: Au # 46 coordinates: [ 0.116116980000000, 0.116116980000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 46 - symbol: Au # 47 coordinates: [ 0.116116980000000, 0.116116980000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 46 - symbol: Au # 48 coordinates: [ 0.116116980000000, 0.116116980000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.101940170000000, 0.898059830000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.101940170000000, 0.898059830000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.101940170000000, 0.898059830000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.672525350000000, 0.885482410000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.672525350000000, 0.885482410000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 52 - symbol: O # 54 coordinates: [ 0.672525350000000, 0.885482410000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 52 - symbol: O # 55 coordinates: [ 0.385482410000000, 0.827474650000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.385482410000000, 0.827474650000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.385482410000000, 0.827474650000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.885482410000000, 0.672525350000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.885482410000000, 0.672525350000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 58 - symbol: O # 60 coordinates: [ 0.885482410000000, 0.672525350000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 58 - symbol: O # 61 coordinates: [ 0.172525350000000, 0.614517590000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.172525350000000, 0.614517590000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.172525350000000, 0.614517590000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.601940170000000, 0.601940170000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.601940170000000, 0.601940170000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.601940170000000, 0.601940170000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.398059830000000, 0.398059830000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.398059830000000, 0.398059830000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.398059830000000, 0.398059830000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.827474650000000, 0.385482410000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.827474650000000, 0.385482410000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 72 coordinates: [ 0.827474650000000, 0.385482410000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 70 - symbol: O # 73 coordinates: [ 0.114517590000000, 0.327474650000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.114517590000000, 0.327474650000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.114517590000000, 0.327474650000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.614517590000000, 0.172525350000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.614517590000000, 0.172525350000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 78 coordinates: [ 0.614517590000000, 0.172525350000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 76 - symbol: O # 79 coordinates: [ 0.327474650000000, 0.114517590000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.327474650000000, 0.114517590000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.327474650000000, 0.114517590000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.898059830000000, 0.101940170000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.898059830000000, 0.101940170000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.898059830000000, 0.101940170000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 82born_effective_charge:- # 1 (Na) - [ 1.381526700000000, -0.287946900000000, 0.000000000000000 ] - [ -0.037722130000000, 1.001859590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.008120860000000 ]- # 2 (Na) - [ 1.001859590000000, 0.037722130000000, 0.000000000000000 ] - [ 0.287946900000000, 1.381526700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.008120860000000 ]- # 3 (Na) - [ 0.970472670000000, -0.318595150000000, 0.000000000000000 ] - [ -0.318595150000000, 0.970472670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.107175620000000 ]- # 4 (Na) - [ 0.970472670000000, 0.318595150000000, 0.000000000000000 ] - [ 0.318595150000000, 0.970472670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.107175620000000 ]- # 5 (Na) - [ 1.001859590000000, -0.037722130000000, 0.000000000000000 ] - [ -0.287946900000000, 1.381526700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.008120860000000 ]- # 6 (Na) - [ 1.381526700000000, 0.287946900000000, 0.000000000000000 ] - [ 0.037722130000000, 1.001859590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.008120860000000 ]- # 7 (Na) - [ 1.381526700000000, 0.287946900000000, 0.000000000000000 ] - [ 0.037722130000000, 1.001859590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.008120860000000 ]- # 8 (Na) - [ 1.001859590000000, -0.037722130000000, 0.000000000000000 ] - [ -0.287946900000000, 1.381526700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.008120860000000 ]- # 9 (Na) - [ 0.970472670000000, 0.318595150000000, 0.000000000000000 ] - [ 0.318595150000000, 0.970472670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.107175620000000 ]- # 10 (Na) - [ 0.970472670000000, -0.318595150000000, 0.000000000000000 ] - [ -0.318595150000000, 0.970472670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.107175620000000 ]- # 11 (Na) - [ 1.001859590000000, 0.037722130000000, 0.000000000000000 ] - [ 0.287946900000000, 1.381526700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.008120860000000 ]- # 12 (Na) - [ 1.381526700000000, -0.287946900000000, 0.000000000000000 ] - [ -0.037722130000000, 1.001859590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.008120860000000 ]- # 13 (Au) - [ 2.138034060000000, 0.638344200000000, 0.000000000000000 ] - [ 0.638344200000000, 2.138034060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.692897190000000 ]- # 14 (Au) - [ 2.138034060000000, -0.638344200000000, 0.000000000000000 ] - [ -0.638344200000000, 2.138034060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.692897190000000 ]- # 15 (Au) - [ 2.138034060000000, -0.638344200000000, 0.000000000000000 ] - [ -0.638344200000000, 2.138034060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.692897190000000 ]- # 16 (Au) - [ 2.138034060000000, 0.638344200000000, 0.000000000000000 ] - [ 0.638344200000000, 2.138034060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.692897190000000 ]- # 17 (O) - 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