# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9e2bce67-f107-4c98-97ab-952ac585e936/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 CsK2AuO2 / Pnma (62) / materials id 557807](https://mdr.nims.go.jp/datasets/57d48b11-04a6-444f-8e25-a53367835c7b) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 12.448950880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.329243940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.268498070000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.904721290000000, 0.250000000000000, 0.190402800000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.095278710000000, 0.750000000000000, 0.809597200000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.595278710000000, 0.750000000000000, 0.690402800000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.404721290000000, 0.250000000000000, 0.309597200000000 ] mass: 132.905452 - symbol: K # 5 coordinates: [ 0.639621730000000, 0.499398660000000, 0.150256100000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.860378270000000, 0.999398660000000, 0.650256100000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.139621730000000, 0.499398660000000, 0.349743900000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.860378270000000, 0.500601340000000, 0.650256100000000 ] mass: 39.098300 - symbol: K # 9 coordinates: [ 0.639621730000000, 0.000601340000000, 0.150256100000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.139621730000000, 0.000601340000000, 0.349743900000000 ] mass: 39.098300 - symbol: K # 11 coordinates: [ 0.360378270000000, 0.500601340000000, 0.849743900000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.360378270000000, 0.999398660000000, 0.849743900000000 ] mass: 39.098300 - symbol: Au # 13 coordinates: [ 0.621401640000000, 0.250000000000000, 0.681841330000000 ] mass: 196.966569 - symbol: Au # 14 coordinates: [ 0.878598360000000, 0.750000000000000, 0.181841330000000 ] mass: 196.966569 - symbol: Au # 15 coordinates: [ 0.378598360000000, 0.750000000000000, 0.318158670000000 ] mass: 196.966569 - symbol: Au # 16 coordinates: [ 0.121401640000000, 0.250000000000000, 0.818158670000000 ] mass: 196.966569 - symbol: O # 17 coordinates: [ 0.018823480000000, 0.250000000000000, 0.572892050000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.481176520000000, 0.750000000000000, 0.072892050000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.274795420000000, 0.750000000000000, 0.561427450000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.981176520000000, 0.750000000000000, 0.427107950000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.518823480000000, 0.250000000000000, 0.927107950000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.725204580000000, 0.250000000000000, 0.438572550000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.774795420000000, 0.750000000000000, 0.938572550000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.225204580000000, 0.250000000000000, 0.061427450000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.080328054117923, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.136439721229964, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.159527846835566 ] # c*unit_cell: lattice: - [ 12.448950880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.329243940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.268498070000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.904721290000000, 0.250000000000000, 0.190402800000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.095278710000000, 0.750000000000000, 0.809597200000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.595278710000000, 0.750000000000000, 0.690402800000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.404721290000000, 0.250000000000000, 0.309597200000000 ] mass: 132.905452 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.639621730000000, 0.499398660000000, 0.150256100000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.860378270000000, 0.999398660000000, 0.650256100000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.139621730000000, 0.499398660000000, 0.349743900000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.860378270000000, 0.500601340000000, 0.650256100000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.639621730000000, 0.000601340000000, 0.150256100000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.139621730000000, 0.000601340000000, 0.349743900000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.360378270000000, 0.500601340000000, 0.849743900000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.360378270000000, 0.999398660000000, 0.849743900000000 ] mass: 39.098300 reduced_to: 12 - symbol: Au # 13 coordinates: [ 0.621401640000000, 0.250000000000000, 0.681841330000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 14 coordinates: [ 0.878598360000000, 0.750000000000000, 0.181841330000000 ] mass: 196.966569 reduced_to: 14 - symbol: Au # 15 coordinates: [ 0.378598360000000, 0.750000000000000, 0.318158670000000 ] mass: 196.966569 reduced_to: 15 - symbol: Au # 16 coordinates: [ 0.121401640000000, 0.250000000000000, 0.818158670000000 ] mass: 196.966569 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.018823480000000, 0.250000000000000, 0.572892050000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.481176520000000, 0.750000000000000, 0.072892050000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.274795420000000, 0.750000000000000, 0.561427450000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.981176520000000, 0.750000000000000, 0.427107950000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.518823480000000, 0.250000000000000, 0.927107950000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.725204580000000, 0.250000000000000, 0.438572550000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.774795420000000, 0.750000000000000, 0.938572550000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.225204580000000, 0.250000000000000, 0.061427450000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 12.448950880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.658487879999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.536996139999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.904721290000000, 0.125000000000000, 0.095201400000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.904721290000000, 0.625000000000000, 0.095201400000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.904721290000000, 0.125000000000000, 0.595201400000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.904721290000000, 0.625000000000000, 0.595201400000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.095278710000000, 0.375000000000000, 0.404798600000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.095278710000000, 0.875000000000000, 0.404798600000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.095278710000000, 0.375000000000000, 0.904798600000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.095278710000000, 0.875000000000000, 0.904798600000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.595278710000000, 0.375000000000000, 0.345201400000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.595278710000000, 0.875000000000000, 0.345201400000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.595278710000000, 0.375000000000000, 0.845201400000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.595278710000000, 0.875000000000000, 0.845201400000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.404721290000000, 0.125000000000000, 0.154798600000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.404721290000000, 0.625000000000000, 0.154798600000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.404721290000000, 0.125000000000000, 0.654798600000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.404721290000000, 0.625000000000000, 0.654798600000000 ] mass: 132.905452 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.639621730000000, 0.249699330000000, 0.075128050000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.639621730000000, 0.749699330000000, 0.075128050000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.639621730000000, 0.249699330000000, 0.575128050000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.639621730000000, 0.749699330000000, 0.575128050000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.860378270000000, 0.499699330000000, 0.325128050000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.860378270000000, 0.999699330000000, 0.325128050000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 23 coordinates: [ 0.860378270000000, 0.499699330000000, 0.825128050000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 24 coordinates: [ 0.860378270000000, 0.999699330000000, 0.825128050000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 25 coordinates: [ 0.139621730000000, 0.249699330000000, 0.174871950000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.139621730000000, 0.749699330000000, 0.174871950000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.139621730000000, 0.249699330000000, 0.674871950000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.139621730000000, 0.749699330000000, 0.674871950000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.860378270000000, 0.250300670000000, 0.325128050000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 30 coordinates: [ 0.860378270000000, 0.750300670000000, 0.325128050000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 31 coordinates: [ 0.860378270000000, 0.250300670000000, 0.825128050000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 32 coordinates: [ 0.860378270000000, 0.750300670000000, 0.825128050000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 33 coordinates: [ 0.639621730000000, 0.000300670000000, 0.075128050000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.639621730000000, 0.500300670000000, 0.075128050000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 35 coordinates: [ 0.639621730000000, 0.000300670000000, 0.575128050000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 36 coordinates: [ 0.639621730000000, 0.500300670000000, 0.575128050000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 37 coordinates: [ 0.139621730000000, 0.000300670000000, 0.174871950000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 38 coordinates: [ 0.139621730000000, 0.500300670000000, 0.174871950000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 39 coordinates: [ 0.139621730000000, 0.000300670000000, 0.674871950000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 40 coordinates: [ 0.139621730000000, 0.500300670000000, 0.674871950000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 41 coordinates: [ 0.360378270000000, 0.250300670000000, 0.424871950000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 42 coordinates: [ 0.360378270000000, 0.750300670000000, 0.424871950000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 43 coordinates: [ 0.360378270000000, 0.250300670000000, 0.924871950000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 44 coordinates: [ 0.360378270000000, 0.750300670000000, 0.924871950000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 45 coordinates: [ 0.360378270000000, 0.499699330000000, 0.424871950000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 46 coordinates: [ 0.360378270000000, 0.999699330000000, 0.424871950000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 47 coordinates: [ 0.360378270000000, 0.499699330000000, 0.924871950000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 48 coordinates: [ 0.360378270000000, 0.999699330000000, 0.924871950000000 ] mass: 39.098300 reduced_to: 45 - symbol: Au # 49 coordinates: [ 0.621401640000000, 0.125000000000000, 0.340920665000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 50 coordinates: [ 0.621401640000000, 0.625000000000000, 0.340920665000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 51 coordinates: [ 0.621401640000000, 0.125000000000000, 0.840920665000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 52 coordinates: [ 0.621401640000000, 0.625000000000000, 0.840920665000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 53 coordinates: [ 0.878598360000000, 0.375000000000000, 0.090920665000000 ] mass: 196.966569 reduced_to: 53 - symbol: Au # 54 coordinates: [ 0.878598360000000, 0.875000000000000, 0.090920665000000 ] mass: 196.966569 reduced_to: 53 - symbol: Au # 55 coordinates: [ 0.878598360000000, 0.375000000000000, 0.590920665000000 ] mass: 196.966569 reduced_to: 53 - symbol: Au # 56 coordinates: [ 0.878598360000000, 0.875000000000000, 0.590920665000000 ] mass: 196.966569 reduced_to: 53 - symbol: Au # 57 coordinates: [ 0.378598360000000, 0.375000000000000, 0.159079335000000 ] mass: 196.966569 reduced_to: 57 - symbol: Au # 58 coordinates: [ 0.378598360000000, 0.875000000000000, 0.159079335000000 ] mass: 196.966569 reduced_to: 57 - symbol: Au # 59 coordinates: [ 0.378598360000000, 0.375000000000000, 0.659079335000000 ] mass: 196.966569 reduced_to: 57 - symbol: Au # 60 coordinates: [ 0.378598360000000, 0.875000000000000, 0.659079335000000 ] mass: 196.966569 reduced_to: 57 - symbol: Au # 61 coordinates: [ 0.121401640000000, 0.125000000000000, 0.409079335000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 62 coordinates: [ 0.121401640000000, 0.625000000000000, 0.409079335000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 63 coordinates: [ 0.121401640000000, 0.125000000000000, 0.909079335000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 64 coordinates: [ 0.121401640000000, 0.625000000000000, 0.909079335000000 ] mass: 196.966569 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.018823480000000, 0.125000000000000, 0.286446025000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.018823480000000, 0.625000000000000, 0.286446025000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.018823480000000, 0.125000000000000, 0.786446025000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.018823480000000, 0.625000000000000, 0.786446025000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.481176520000000, 0.375000000000000, 0.036446025000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.481176520000000, 0.875000000000000, 0.036446025000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.481176520000000, 0.375000000000000, 0.536446025000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.481176520000000, 0.875000000000000, 0.536446025000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.274795420000000, 0.375000000000000, 0.280713725000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.274795420000000, 0.875000000000000, 0.280713725000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.274795420000000, 0.375000000000000, 0.780713725000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.274795420000000, 0.875000000000000, 0.780713725000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.981176520000000, 0.375000000000000, 0.213553975000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.981176520000000, 0.875000000000000, 0.213553975000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.981176520000000, 0.375000000000000, 0.713553975000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.981176520000000, 0.875000000000000, 0.713553975000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.518823480000000, 0.125000000000000, 0.463553975000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.518823480000000, 0.625000000000000, 0.463553975000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.518823480000000, 0.125000000000000, 0.963553975000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.518823480000000, 0.625000000000000, 0.963553975000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.725204580000000, 0.125000000000000, 0.219286275000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.725204580000000, 0.625000000000000, 0.219286275000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.725204580000000, 0.125000000000000, 0.719286275000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.725204580000000, 0.625000000000000, 0.719286275000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.774795420000000, 0.375000000000000, 0.469286275000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.774795420000000, 0.875000000000000, 0.469286275000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.774795420000000, 0.375000000000000, 0.969286275000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.774795420000000, 0.875000000000000, 0.969286275000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.225204580000000, 0.125000000000000, 0.030713725000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.225204580000000, 0.625000000000000, 0.030713725000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.225204580000000, 0.125000000000000, 0.530713725000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.225204580000000, 0.625000000000000, 0.530713725000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Cs) - [ 1.569025680000000, 0.000000000000000, -0.072147970000000 ] - [ 0.000000000000000, 1.082283550000000, 0.000000000000000 ] - [ -0.190683280000000, 0.000000000000000, 1.570443260000000 ]- # 2 (Cs) - [ 1.569025680000000, 0.000000000000000, -0.072147970000000 ] - [ 0.000000000000000, 1.082283550000000, 0.000000000000000 ] - [ -0.190683280000000, 0.000000000000000, 1.570443260000000 ]- # 3 (Cs) - [ 1.569025680000000, 0.000000000000000, 0.072147970000000 ] - [ 0.000000000000000, 1.082283550000000, 0.000000000000000 ] - [ 0.190683280000000, 0.000000000000000, 1.570443260000000 ]- # 4 (Cs) - [ 1.569025680000000, 0.000000000000000, 0.072147970000000 ] - [ 0.000000000000000, 1.082283550000000, 0.000000000000000 ] - [ 0.190683280000000, 0.000000000000000, 1.570443260000000 ]- # 5 (K) - [ 1.184445990000000, 0.019036500000000, 0.036044890000000 ] - [ 0.047376980000000, 1.207611080000000, -0.061557500000000 ] - [ 0.173044200000000, 0.050276000000000, 1.120772710000000 ]- # 6 (K) - [ 1.184445990000000, -0.019036500000000, -0.036044890000000 ] - [ -0.047376980000000, 1.207611080000000, -0.061557500000000 ] - [ -0.173044200000000, 0.050276000000000, 1.120772710000000 ]- # 7 (K) - [ 1.184445990000000, 0.019036500000000, -0.036044890000000 ] - [ 0.047376980000000, 1.207611080000000, 0.061557500000000 ] - [ -0.173044200000000, -0.050276000000000, 1.120772710000000 ]- # 8 (K) - [ 1.184445990000000, 0.019036500000000, -0.036044890000000 ] - [ 0.047376980000000, 1.207611080000000, 0.061557500000000 ] - [ -0.173044200000000, -0.050276000000000, 1.120772710000000 ]- # 9 (K) - [ 1.184445990000000, -0.019036500000000, 0.036044890000000 ] - [ -0.047376980000000, 1.207611080000000, 0.061557500000000 ] - [ 0.173044200000000, -0.050276000000000, 1.120772710000000 ]- # 10 (K) - [ 1.184445990000000, -0.019036500000000, -0.036044890000000 ] - [ -0.047376980000000, 1.207611080000000, -0.061557500000000 ] - [ -0.173044200000000, 0.050276000000000, 1.120772710000000 ]- # 11 (K) - [ 1.184445990000000, 0.019036500000000, 0.036044890000000 ] - [ 0.047376980000000, 1.207611080000000, -0.061557500000000 ] - [ 0.173044200000000, 0.050276000000000, 1.120772710000000 ]- # 12 (K) - [ 1.184445990000000, -0.019036500000000, 0.036044890000000 ] - [ -0.047376980000000, 1.207611080000000, 0.061557500000000 ] - [ 0.173044200000000, -0.050276000000000, 1.120772710000000 ]- # 13 (Au) - [ 0.420590880000000, 0.000000000000000, -1.803280560000000 ] - [ 0.000000000000000, -1.149226800000000, 0.000000000000000 ] - [ -1.757541520000000, 0.000000000000000, 0.890589030000000 ]- # 14 (Au) - [ 0.420590880000000, 0.000000000000000, 1.803280560000000 ] - [ 0.000000000000000, -1.149226800000000, 0.000000000000000 ] - [ 1.757541520000000, 0.000000000000000, 0.890589030000000 ]- # 15 (Au) - [ 0.420590880000000, 0.000000000000000, -1.803280560000000 ] - [ 0.000000000000000, -1.149226800000000, 0.000000000000000 ] - [ -1.757541520000000, 0.000000000000000, 0.890589030000000 ]- # 16 (Au) - [ 0.420590880000000, 0.000000000000000, 1.803280560000000 ] - [ 0.000000000000000, -1.149226800000000, 0.000000000000000 ] - [ 1.757541520000000, 0.000000000000000, 0.890589030000000 ]- # 17 (O) - [ -2.063928220000000, 0.000000000000000, -1.195157060000000 ] - [ 0.000000000000000, -1.178542230000000, 0.000000000000000 ] - [ -0.902830750000000, 0.000000000000000, -2.435476340000000 ]- # 18 (O) - [ -2.063928220000000, 0.000000000000000, 1.195157060000000 ] - [ 0.000000000000000, -1.178542230000000, 0.000000000000000 ] - [ 0.902830750000000, 0.000000000000000, -2.435476340000000 ]- # 19 (O) - [ -2.294580320000000, 0.000000000000000, 1.094053990000000 ] - [ 0.000000000000000, -1.169736680000000, 0.000000000000000 ] - 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