# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b849d6e9-8f0c-4929-8d2b-ca4594894992/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 Y(HO)3 / P2_1/m (11) / materials id 625718](https://mdr.nims.go.jp/datasets/981db1b4-fe96-4262-b9bd-0209a0c038fb) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.226771220000000, 0.000000000000000, -0.064605280000000 ] # a - [ 0.000000000000000, 3.489734590000000, 0.000000000000000 ] # b - 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symbol: O # 112 coordinates: [ 0.845050295000000, 0.625000000000000, 0.552968990000000 ] mass: 15.999400 reduced_to: 105born_effective_charge:- # 1 (Y) - [ 3.432699140000000, 0.000000000000000, -0.006402070000000 ] - [ 0.000000000000000, 3.867137720000000, 0.000000000000000 ] - [ 0.006297540000000, 0.000000000000000, 3.432704210000000 ]- # 2 (Y) - [ 3.432699140000000, 0.000000000000000, -0.006402070000000 ] - [ 0.000000000000000, 3.867137720000000, 0.000000000000000 ] - [ 0.006297540000000, 0.000000000000000, 3.432704210000000 ]- # 3 (H) - [ 0.339769140000000, 0.000000000000000, 0.140351000000000 ] - [ 0.000000000000000, 0.532863060000000, 0.000000000000000 ] - [ 0.096957180000000, 0.000000000000000, 0.397934260000000 ]- # 4 (H) - [ 0.280611600000000, 0.000000000000000, -0.062809460000000 ] - [ 0.000000000000000, 0.532792010000000, 0.000000000000000 ] - [ -0.106182120000000, 0.000000000000000, 0.457074370000000 ]- # 5 (H) - [ 0.486166810000000, 0.000000000000000, -0.012413100000000 ] - 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