# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/09034676-848e-4ab8-9d44-5a0892f03088/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 K2Sn2O3 / R-3m (166) / materials id 7502](https://mdr.nims.go.jp/datasets/46505802-f0ce-470a-8b4b-9a5962b83d34) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ -0.165550682617199, 0.095580730881849, 0.070568892061924 ] # b* - [ 0.000000000000000, -0.191161462080168, 0.070568892061923 ] # c*unit_cell: lattice: - [ 6.040446250000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.020223130000000, 5.231179910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.170549810000001 ] # c points: - symbol: O # 1 coordinates: [ 0.333333330000000, 0.166666670000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.166666670000000, 0.333333330000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.833333330000000, 0.166666670000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.833333330000000, 0.666666670000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - 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symbol: Sn # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.424235480000000 ] mass: 118.710000 reduced_to: 16 - symbol: Sn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.909097860000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.757568810000000 ] mass: 118.710000 reduced_to: 16 - symbol: Sn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.242431190000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.090902140000000 ] mass: 118.710000 reduced_to: 16 - symbol: Sn # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.575764520000000 ] mass: 118.710000 reduced_to: 17supercell: lattice: - [ 12.080892499999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.040446260000000, 10.462359820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.170549810000001 ] # c points: - symbol: O # 1 coordinates: [ 0.166666665000000, 0.083333335000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: K # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 53 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 54 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 55 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 56 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 39.098300 reduced_to: 41 - symbol: Sn # 61 coordinates: [ 0.166666665000000, 0.333333335000000, 0.424235480000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 62 coordinates: [ 0.666666665000000, 0.333333335000000, 0.424235480000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 63 coordinates: [ 0.166666665000000, 0.833333335000000, 0.424235480000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 64 coordinates: [ 0.666666665000000, 0.833333335000000, 0.424235480000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 65 coordinates: [ 0.166666665000000, 0.333333335000000, 0.909097860000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 66 coordinates: [ 0.666666665000000, 0.333333335000000, 0.909097860000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 67 coordinates: [ 0.166666665000000, 0.833333335000000, 0.909097860000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 68 coordinates: [ 0.666666665000000, 0.833333335000000, 0.909097860000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.757568810000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.757568810000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.757568810000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.757568810000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.242431190000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.242431190000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.242431190000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.242431190000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.090902140000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.090902140000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.090902140000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.090902140000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.575764520000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.575764520000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.575764520000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.575764520000000 ] mass: 118.710000 reduced_to: 65born_effective_charge:- # 1 (O) - [ -3.328753290000000, -1.455227810000000, 2.085880959999999 ] - [ -1.455227810000000, -1.648400960000000, 1.204283940000000 ] - [ 0.812067660000000, 0.468847480000000, -1.889077410000000 ]- # 2 (O) - [ -0.808224790746406, 0.000000002078958, 0.000000005139528 ] - [ 0.000000002832666, -4.168929459253595, -2.408567867110676 ] - [ -0.000000001714536, -0.937694964522021, -1.889077410000000 ]- # 3 (O) - [ -3.328753294253596, 1.455227811608756, -2.085880965139527 ] - [ 1.455227803479619, -1.648400955746407, 1.204283927110676 ] - [ -0.812067658285463, 0.468847484522020, -1.889077409999997 ]- # 4 (K) - [ 1.319546410000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.319546410000000, 0.000000000000000 ] - 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