# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7fd0964e-781a-45e6-9bd6-cf8501c5a0b3/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 SrHfO3 / Pm-3m (221) / materials id 4551](https://mdr.nims.go.jp/datasets/4e1d6371-814c-4489-ae25-c8bef8a830fe) ## 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: "Pm-3m" number: 221 Hall_symbol: "-P 4 2 3"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.095967010000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.095967010000000, 0.000000000000000 ] # b - 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symbol: Hf # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 178.490000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -1.861215750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.604458760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.861215750000000 ]- # 2 (O) - [ -1.861215750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.861215750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.604458760000000 ]- # 3 (O) - [ -4.604458760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.861215750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.861215750000000 ]- # 4 (Sr) - [ 2.587089540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.587089540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.587089540000000 ]- # 5 (Hf) - [ 5.739800720000000, 0.000000000000000, 0.000000000000000 ] - 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