# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/20a640a1-8a79-4864-8ed5-c608e888cfee/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 K3Na(SeO4)2 / P-3m1 (164) / materials id 8696](https://mdr.nims.go.jp/datasets/bfa9839b-22cf-48c6-bda5-8bc1e51ee609) ## 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: - [ 5.883391030000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.941695510000000, 5.095166090000000, 0.000000000000000 ] # b - 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symbol: K # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.163840630000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.836159370000000 ] mass: 39.098300 - symbol: Se # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.722948410000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.277051590000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.169970004526454, 0.098132227746505, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.196264455826601, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.132282112256270 ] # c*unit_cell: lattice: - [ 5.883391030000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.941695510000000, 5.095166090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.559601090000000 ] # c points: - symbol: O # 1 coordinates: [ 0.819690460000000, 0.180309540000000, 0.802859990000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: K # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.163840630000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.836159370000000 ] mass: 39.098300 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.722948410000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.277051590000000 ] mass: 78.960000 reduced_to: 14supercell: lattice: - [ 11.766782060000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.883391020000000, 10.190332180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.119202180000000 ] # c points: - symbol: O # 1 coordinates: [ 0.409845230000000, 0.090154770000000, 0.401429995000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.909845230000000, 0.090154770000000, 0.401429995000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.409845230000000, 0.590154770000000, 0.401429995000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.909845230000000, 0.590154770000000, 0.401429995000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.409845230000000, 0.090154770000000, 0.901429995000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.909845230000000, 0.090154770000000, 0.901429995000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.409845230000000, 0.590154770000000, 0.901429995000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.909845230000000, 0.590154770000000, 0.901429995000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.409845230000000, 0.319690475000000, 0.401429995000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.909845230000000, 0.319690475000000, 0.401429995000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.409845230000000, 0.819690475000000, 0.401429995000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.909845230000000, 0.819690475000000, 0.401429995000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.409845230000000, 0.319690475000000, 0.901429995000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.909845230000000, 0.319690475000000, 0.901429995000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.409845230000000, 0.819690475000000, 0.901429995000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.909845230000000, 0.819690475000000, 0.901429995000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.180309525000000, 0.090154770000000, 0.401429995000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.680309525000000, 0.090154770000000, 0.401429995000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.180309525000000, 0.590154770000000, 0.401429995000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.680309525000000, 0.590154770000000, 0.401429995000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.180309525000000, 0.090154770000000, 0.901429995000000 ] mass: 15.999400 reduced_to: 17 - 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symbol: O # 40 coordinates: [ 0.590154770000000, 0.909845230000000, 0.598570005000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.319690475000000, 0.409845230000000, 0.098570005000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.819690475000000, 0.409845230000000, 0.098570005000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.319690475000000, 0.909845230000000, 0.098570005000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.819690475000000, 0.909845230000000, 0.098570005000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.319690475000000, 0.409845230000000, 0.598570005000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.819690475000000, 0.409845230000000, 0.598570005000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.319690475000000, 0.909845230000000, 0.598570005000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.819690475000000, 0.909845230000000, 0.598570005000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.166666665000000, 0.333333335000000, 0.247296545000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.666666665000000, 0.333333335000000, 0.247296545000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.166666665000000, 0.833333335000000, 0.247296545000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.666666665000000, 0.833333335000000, 0.247296545000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.747296545000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.747296545000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.747296545000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.747296545000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.333333335000000, 0.166666665000000, 0.252703455000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.833333335000000, 0.166666665000000, 0.252703455000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.333333335000000, 0.666666665000000, 0.252703455000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.833333335000000, 0.666666665000000, 0.252703455000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.752703455000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.752703455000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.752703455000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.752703455000000 ] mass: 15.999400 reduced_to: 57 - symbol: Na # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: K # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.081920315000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.081920315000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.081920315000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.081920315000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.581920315000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.581920315000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.581920315000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.581920315000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.418079685000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.418079685000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.418079685000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.418079685000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.918079685000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.918079685000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.918079685000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.918079685000000 ] mass: 39.098300 reduced_to: 89 - symbol: Se # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.361474205000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.361474205000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.361474205000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.361474205000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.861474205000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.861474205000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.861474205000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.861474205000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.138525795000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.138525795000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.138525795000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.138525795000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.638525795000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.638525795000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.638525795000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.638525795000000 ] mass: 78.960000 reduced_to: 105born_effective_charge:- # 1 (O) - [ -1.668145800000000, 0.348013230000000, -0.303146960000000 ] - [ 0.348013230000000, -1.266294730000000, 0.175021980000000 ] - [ -0.254346670000000, 0.146847120000000, -1.193548270000000 ]- # 2 (O) - [ -1.065369199466923, 0.000000003332887, -0.000000000572296 ] - [ 0.000000001825072, -1.869071330533077, -0.350043958413785 ] - [ -0.000000001668080, -0.293694237609993, -1.193548270000000 ]- # 3 (O) - [ -1.668145795533077, -0.348013232254201, 0.303146960572296 ] - [ -0.348013232903758, -1.266294734466924, 0.175021978413785 ] - [ 0.254346671668080, 0.146847117609993, -1.193548270000000 ]- # 4 (O) - [ -1.065369199466923, 0.000000003332887, -0.000000000572296 ] - [ 0.000000001825072, -1.869071330533077, -0.350043958413785 ] - [ -0.000000001668080, -0.293694237609993, -1.193548270000000 ]- # 5 (O) - [ -1.668145800000000, 0.348013230000000, -0.303146960000000 ] - [ 0.348013230000000, -1.266294730000000, 0.175021980000000 ] - [ -0.254346670000000, 0.146847120000000, -1.193548270000000 ]- # 6 (O) - [ -1.668145795533077, -0.348013232254201, 0.303146960572296 ] - [ -0.348013232903758, -1.266294734466924, 0.175021978413785 ] - [ 0.254346671668080, 0.146847117609993, -1.193548270000000 ]- # 7 (O) - [ -0.907574680000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.907574680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.941623280000000 ]- # 8 (O) - [ -0.907574680000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.907574680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.941623280000000 ]- # 9 (Na) - [ 1.328711340000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.328711340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.297531130000000 ]- # 10 (K) - [ 1.278745210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.278745210000000, 0.000000000000000 ] - 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