# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5321d121-5941-4806-bad8-f7f48861aab6/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 Na2SeO3 / P2_1/c (14) / materials id 5416](https://mdr.nims.go.jp/datasets/a609b763-6dcc-41c4-9f68-942ba2639543) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.864640700000000, 0.000000000000000, -0.026941030000000 ] # a - [ 0.000000000000000, 9.998394350000000, 0.000000000000000 ] # b - 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symbol: Na # 111 coordinates: [ 0.753340260000000, 0.913854350000000, 0.176843085000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 112 coordinates: [ 0.086673593333333, 0.913854350000000, 0.676843085000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 113 coordinates: [ 0.420006926666667, 0.913854350000000, 0.676843085000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 114 coordinates: [ 0.753340260000000, 0.913854350000000, 0.676843085000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 115 coordinates: [ 0.252062600000000, 0.745430530000000, 0.297636440000000 ] mass: 22.989769 reduced_to: 115 - symbol: Na # 116 coordinates: [ 0.585395933333333, 0.745430530000000, 0.297636440000000 ] mass: 22.989769 reduced_to: 115 - symbol: Na # 117 coordinates: [ 0.918729266666667, 0.745430530000000, 0.297636440000000 ] mass: 22.989769 reduced_to: 115 - symbol: Na # 118 coordinates: [ 0.252062600000000, 0.745430530000000, 0.797636440000000 ] mass: 22.989769 reduced_to: 115 - symbol: Na # 119 coordinates: [ 0.585395933333333, 0.745430530000000, 0.797636440000000 ] mass: 22.989769 reduced_to: 115 - symbol: Na # 120 coordinates: [ 0.918729266666667, 0.745430530000000, 0.797636440000000 ] mass: 22.989769 reduced_to: 115 - symbol: Se # 121 coordinates: [ 0.073580506666667, 0.915588040000000, 0.408548020000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 122 coordinates: [ 0.406913840000000, 0.915588040000000, 0.408548020000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 123 coordinates: [ 0.740247173333333, 0.915588040000000, 0.408548020000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 124 coordinates: [ 0.073580506666667, 0.915588040000000, 0.908548020000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 125 coordinates: [ 0.406913840000000, 0.915588040000000, 0.908548020000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 126 coordinates: [ 0.740247173333333, 0.915588040000000, 0.908548020000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 127 coordinates: [ 0.259752826666667, 0.415588040000000, 0.341451980000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 128 coordinates: [ 0.593086160000000, 0.415588040000000, 0.341451980000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 129 coordinates: [ 0.926419493333333, 0.415588040000000, 0.341451980000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 130 coordinates: [ 0.259752826666667, 0.415588040000000, 0.841451980000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 131 coordinates: [ 0.593086160000000, 0.415588040000000, 0.841451980000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 132 coordinates: [ 0.926419493333333, 0.415588040000000, 0.841451980000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 133 coordinates: [ 0.259752826666667, 0.084411960000000, 0.091451980000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 134 coordinates: [ 0.593086160000000, 0.084411960000000, 0.091451980000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 135 coordinates: [ 0.926419493333333, 0.084411960000000, 0.091451980000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 136 coordinates: [ 0.259752826666667, 0.084411960000000, 0.591451980000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 137 coordinates: [ 0.593086160000000, 0.084411960000000, 0.591451980000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 138 coordinates: [ 0.926419493333333, 0.084411960000000, 0.591451980000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 139 coordinates: [ 0.073580506666667, 0.584411960000000, 0.158548020000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 140 coordinates: [ 0.406913840000000, 0.584411960000000, 0.158548020000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 141 coordinates: [ 0.740247173333333, 0.584411960000000, 0.158548020000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 142 coordinates: [ 0.073580506666667, 0.584411960000000, 0.658548020000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 143 coordinates: [ 0.406913840000000, 0.584411960000000, 0.658548020000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 144 coordinates: [ 0.740247173333333, 0.584411960000000, 0.658548020000000 ] mass: 78.960000 reduced_to: 139born_effective_charge:- # 1 (O) - [ -2.310138050000000, 0.076503960000000, 0.041240340000000 ] - [ -0.032151440000000, -1.066741190000000, 0.074962080000000 ] - [ 0.634712830000000, 0.090040600000000, -1.174334810000000 ]- # 2 (O) - [ -2.310138050000000, -0.076503960000000, 0.041240340000000 ] - [ 0.032151440000000, -1.066741190000000, -0.074962080000000 ] - [ 0.634712830000000, -0.090040600000000, -1.174334810000000 ]- # 3 (O) - [ -2.310138050000000, 0.076503960000000, 0.041240340000000 ] - [ -0.032151440000000, -1.066741190000000, 0.074962080000000 ] - [ 0.634712830000000, 0.090040600000000, -1.174334810000000 ]- # 4 (O) - [ -2.310138050000000, -0.076503960000000, 0.041240340000000 ] - [ 0.032151440000000, -1.066741190000000, -0.074962080000000 ] - [ 0.634712830000000, -0.090040600000000, -1.174334810000000 ]- # 5 (O) - [ -1.071568160000000, -0.380012310000000, 0.398496800000000 ] - [ -0.148324510000000, -1.937716320000000, 0.844000070000000 ] - [ 0.102721580000000, 0.634281330000000, -1.675154350000000 ]- # 6 (O) - [ -1.071568160000000, 0.380012310000000, 0.398496800000000 ] - [ 0.148324510000000, -1.937716320000000, -0.844000070000000 ] - [ 0.102721580000000, -0.634281330000000, -1.675154350000000 ]- # 7 (O) - [ -1.071568160000000, -0.380012310000000, 0.398496800000000 ] - [ -0.148324510000000, -1.937716320000000, 0.844000070000000 ] - [ 0.102721580000000, 0.634281330000000, -1.675154350000000 ]- # 8 (O) - [ -1.071568160000000, 0.380012310000000, 0.398496800000000 ] - [ 0.148324510000000, -1.937716320000000, -0.844000070000000 ] - [ 0.102721580000000, -0.634281330000000, -1.675154350000000 ]- # 9 (O) - [ -1.021239180000000, 0.295334130000000, 0.250425960000000 ] - [ 0.002749470000000, -1.980570820000000, -0.818450940000000 ] - [ -0.000649300000000, -0.456495890000000, -1.427446440000000 ]- # 10 (O) - [ -1.021239180000000, -0.295334130000000, 0.250425960000000 ] - [ -0.002749470000000, -1.980570820000000, 0.818450940000000 ] - [ -0.000649300000000, 0.456495890000000, -1.427446440000000 ]- # 11 (O) - [ -1.021239180000000, 0.295334130000000, 0.250425960000000 ] - [ 0.002749470000000, -1.980570820000000, -0.818450940000000 ] - [ -0.000649300000000, -0.456495890000000, -1.427446440000000 ]- # 12 (O) - [ -1.021239180000000, -0.295334130000000, 0.250425960000000 ] - [ -0.002749470000000, -1.980570820000000, 0.818450940000000 ] - [ -0.000649300000000, 0.456495890000000, -1.427446440000000 ]- # 13 (Na) - [ 1.033854250000000, 0.027762820000000, 0.024870060000000 ] - [ 0.001206230000000, 0.978800710000000, -0.038176480000000 ] - [ 0.006542320000000, 0.023846540000000, 1.106117910000000 ]- # 14 (Na) - [ 1.111978810000000, -0.008451220000000, 0.007245660000000 ] - [ -0.001063940000000, 1.247317050000000, 0.071663120000000 ] - [ 0.004654360000000, -0.024191670000000, 1.033069980000000 ]- # 15 (Na) - [ 1.111978810000000, 0.008451220000000, 0.007245660000000 ] - [ 0.001063940000000, 1.247317050000000, -0.071663120000000 ] - [ 0.004654360000000, 0.024191670000000, 1.033069980000000 ]- # 16 (Na) - [ 1.111978810000000, -0.008451220000000, 0.007245660000000 ] - [ -0.001063940000000, 1.247317050000000, 0.071663120000000 ] - [ 0.004654360000000, -0.024191670000000, 1.033069980000000 ]- # 17 (Na) - [ 1.033854250000000, 0.027762820000000, 0.024870060000000 ] - [ 0.001206230000000, 0.978800710000000, -0.038176480000000 ] - [ 0.006542320000000, 0.023846540000000, 1.106117910000000 ]- # 18 (Na) - [ 1.033854250000000, -0.027762820000000, 0.024870060000000 ] - [ -0.001206230000000, 0.978800710000000, 0.038176480000000 ] - [ 0.006542320000000, -0.023846540000000, 1.106117910000000 ]- # 19 (Na) - [ 1.033854250000000, -0.027762820000000, 0.024870060000000 ] - [ -0.001206230000000, 0.978800710000000, 0.038176480000000 ] - [ 0.006542320000000, -0.023846540000000, 1.106117910000000 ]- # 20 (Na) - [ 1.111978810000000, 0.008451220000000, 0.007245660000000 ] - [ 0.001063940000000, 1.247317050000000, -0.071663120000000 ] - [ 0.004654360000000, 0.024191670000000, 1.033069980000000 ]- # 21 (Se) - [ 2.257112320000000, -0.055905200000000, -0.722278810000000 ] - [ -0.193413880000000, 2.758910580000000, -0.022598740000000 ] - [ -0.747981770000000, 0.098264840000000, 2.137747700000000 ]- # 22 (Se) - [ 2.257112320000000, 0.055905200000000, -0.722278810000000 ] - [ 0.193413880000000, 2.758910580000000, 0.022598740000000 ] - [ -0.747981770000000, -0.098264840000000, 2.137747700000000 ]- # 23 (Se) - [ 2.257112320000000, -0.055905200000000, -0.722278810000000 ] - [ -0.193413880000000, 2.758910580000000, -0.022598740000000 ] - [ -0.747981770000000, 0.098264840000000, 2.137747700000000 ]- # 24 (Se) - [ 2.257112320000000, 0.055905200000000, -0.722278810000000 ] - [ 0.193413880000000, 2.758910580000000, 0.022598740000000 ] - [ -0.747981770000000, -0.098264840000000, 2.137747700000000 ]dielectric_constant: - [ 2.941553250000000, 0.000000000000000, -0.201327300000000 ] - [ 0.000000000000000, 3.051649770000000, 0.000000000000000 ] - [ -0.201327800000000, 0.000000000000000, 2.906162550000000 ]displacements:- atom: 1 displacement: [ 0.0099998466489100, 0.0000000000000000, -0.0000553804864897 ] forces: - [ -0.2746592000000000, 0.0185015600000000, 0.0354810200000000 ] - [ 0.0008412800000000, -0.0023982400000000, 0.0076725600000000 ] - 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