# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/be60842b-0c82-432f-b40a-33e331b13318/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 KNaSO4 / P-3m1 (164) / materials id 555552](https://mdr.nims.go.jp/datasets/22a3f1e2-29f4-462d-89c1-0df071e888c3) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.614807970000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.807403980000000, 4.862566350000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.378046150000000, 0.189023080000000, 0.207555360000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.483284430000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.810976920000000, 0.189023080000000, 0.207555360000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.189023080000000, 0.810976920000000, 0.792444640000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.516715570000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.178100480968007, 0.102826360222210, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.205652720810689, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.138661817836686 ] # c*unit_cell: lattice: - [ 5.614807970000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.807403980000000, 4.862566350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.211790640000000 ] # c points: - symbol: K # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.164647890000000 ] mass: 39.098300 reduced_to: 1 - 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symbol: O # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.483284430000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.810976920000000, 0.189023080000000, 0.207555360000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.189023080000000, 0.810976920000000, 0.792444640000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.516715570000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 11.229615940000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.614807960000000, 9.725132700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.423581280000001 ] # c points: - symbol: K # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.082323945000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.082323945000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.082323945000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.082323945000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.582323945000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.582323945000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.582323945000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.582323945000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.417676055000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.417676055000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.417676055000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.417676055000000 ] mass: 39.098300 reduced_to: 9 - 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symbol: O # 76 coordinates: [ 0.689023075000000, 0.594511540000000, 0.103777680000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.189023075000000, 0.094511540000000, 0.603777680000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.689023075000000, 0.094511540000000, 0.603777680000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.189023075000000, 0.594511540000000, 0.603777680000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.689023075000000, 0.594511540000000, 0.603777680000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.241642215000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.241642215000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.241642215000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.241642215000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.741642215000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.741642215000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.741642215000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.741642215000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.405488460000000, 0.094511540000000, 0.103777680000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.905488460000000, 0.094511540000000, 0.103777680000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.405488460000000, 0.594511540000000, 0.103777680000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.905488460000000, 0.594511540000000, 0.103777680000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.405488460000000, 0.094511540000000, 0.603777680000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.905488460000000, 0.094511540000000, 0.603777680000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.405488460000000, 0.594511540000000, 0.603777680000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.905488460000000, 0.594511540000000, 0.603777680000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.094511540000000, 0.405488460000000, 0.396222320000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.594511540000000, 0.405488460000000, 0.396222320000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.094511540000000, 0.905488460000000, 0.396222320000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.594511540000000, 0.905488460000000, 0.396222320000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.094511540000000, 0.405488460000000, 0.896222320000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.594511540000000, 0.405488460000000, 0.896222320000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.094511540000000, 0.905488460000000, 0.896222320000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.594511540000000, 0.905488460000000, 0.896222320000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.258357785000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.258357785000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.258357785000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.258357785000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.758357785000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.758357785000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.758357785000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.758357785000000 ] mass: 15.999400 reduced_to: 105born_effective_charge:- # 1 (K) - [ 1.137912270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.137912270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.299650990000000 ]- # 2 (K) - [ 1.137912270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.137912270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.299650990000000 ]- # 3 (Na) - [ 1.265879460000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.265879460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.186929880000000 ]- # 4 (Na) - [ 1.275249270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.275249270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.071335260000000 ]- # 5 (S) - [ 3.055360610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.055360610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.281614710000000 ]- # 6 (S) - [ 3.055360610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.055360610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.281614710000001 ]- # 7 (O) - [ -1.072372620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.997871370000000, 0.385355120000000 ] - [ -0.000000000000000, 0.381369030000000, -1.185639980000000 ]- # 8 (O) - [ -1.766496682500000, -0.400752715923437, -0.333727324126494 ] - [ -0.400752712747306, -1.303747307500000, -0.192677559656840 ] - [ -0.330275267476068, -0.190684515339610, -1.185639980000000 ]- # 9 (O) - [ -1.072372620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.997871370000000, 0.385355120000000 ] - [ -0.000000000000000, 0.381369030000000, -1.185639980000000 ]- # 10 (O) - [ -1.766496682500000, -0.400752715923437, -0.333727324126494 ] - [ -0.400752712747306, -1.303747307500000, -0.192677559656840 ] - [ -0.330275267476068, -0.190684515339610, -1.185639980000000 ]- # 11 (O) - 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