# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6f3caa0c-4b9f-4519-952b-04222dbe4b27/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 Mg(SbO3)2 / P4_2/mnm (136) / materials id 3653](https://mdr.nims.go.jp/datasets/0fc183d3-0186-45a0-a0e9-0b9094c028b7) ## 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: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.680053730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.680053730000000, 0.000000000000000 ] # b - 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[ -2.134997860000000, -0.826475440000000, 0.333965810000000 ] - [ -0.826475440000000, -2.134997860000000, 0.333965810000000 ] - [ 0.229847330000000, 0.229847330000000, -1.876553840000000 ]- # 2 (O) - [ -2.134997860000000, -0.826475440000000, -0.333965810000000 ] - [ -0.826475440000000, -2.134997860000000, -0.333965810000000 ] - [ -0.229847330000000, -0.229847330000000, -1.876553840000000 ]- # 3 (O) - [ -2.134997860000000, -0.826475440000000, -0.333965810000000 ] - [ -0.826475440000000, -2.134997860000000, -0.333965810000000 ] - [ -0.229847330000000, -0.229847330000000, -1.876553840000000 ]- # 4 (O) - [ -2.134997860000000, 0.826475440000000, 0.333965810000000 ] - [ 0.826475440000000, -2.134997860000000, -0.333965810000000 ] - [ 0.229847330000000, -0.229847330000000, -1.876553840000000 ]- # 5 (O) - [ -2.134997860000000, 0.826475440000000, -0.333965810000000 ] - [ 0.826475440000000, -2.134997860000000, 0.333965810000000 ] - [ -0.229847330000000, 0.229847330000000, -1.876553840000000 ]- # 6 (O) - 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[ -0.826475440000000, -2.134997860000000, 0.333965810000000 ] - [ 0.229847330000000, 0.229847330000000, -1.876553840000000 ]- # 12 (O) - [ -2.134997860000000, 0.826475440000000, -0.333965810000000 ] - [ 0.826475440000000, -2.134997860000000, 0.333965810000000 ] - [ -0.229847330000000, 0.229847330000000, -1.876553840000000 ]- # 13 (Mg) - [ 2.136228320000000, 0.208415010000000, 0.000000000000000 ] - [ 0.208415000000000, 2.136228320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.319772830000000 ]- # 14 (Mg) - [ 2.136228320000000, -0.208415000000000, 0.000000000000000 ] - [ -0.208415010000000, 2.136228320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.319772830000000 ]- # 15 (Sb) - [ 4.769689550000000, -0.492581720000000, 0.000000000000000 ] - [ -0.492581720000000, 4.769689550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.098626530000000 ]- # 16 (Sb) - [ 4.769689550000000, 0.492581720000000, 0.000000000000000 ] - [ 0.492581720000000, 4.769689550000000, 0.000000000000000 ] - 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