# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3b80ceaf-f39b-4474-84d7-7f9f65689dd9/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 / P4mm (99) / materials id 13108](https://mdr.nims.go.jp/datasets/4d486d90-82d5-46c1-a994-8ca8e038790d) ## 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: "P4mm" number: 99 Hall_symbol: "P 4 -2"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.093459090000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.093459090000000, 0.000000000000000 ] # b - 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symbol: Hf # 119 coordinates: [ 0.500000000000000, 0.166666666666667, 0.664619596666667 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 120 coordinates: [ 0.833333333333333, 0.166666666666667, 0.664619596666667 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 121 coordinates: [ 0.166666666666667, 0.500000000000000, 0.664619596666667 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 122 coordinates: [ 0.500000000000000, 0.500000000000000, 0.664619596666667 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 123 coordinates: [ 0.833333333333333, 0.500000000000000, 0.664619596666667 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 124 coordinates: [ 0.166666666666667, 0.833333333333333, 0.664619596666667 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 125 coordinates: [ 0.500000000000000, 0.833333333333333, 0.664619596666667 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 126 coordinates: [ 0.833333333333333, 0.833333333333333, 0.664619596666667 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 127 coordinates: [ 0.166666666666667, 0.166666666666667, 0.997952930000000 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 128 coordinates: [ 0.500000000000000, 0.166666666666667, 0.997952930000000 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 129 coordinates: [ 0.833333333333333, 0.166666666666667, 0.997952930000000 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 130 coordinates: [ 0.166666666666667, 0.500000000000000, 0.997952930000000 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 131 coordinates: [ 0.500000000000000, 0.500000000000000, 0.997952930000000 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 132 coordinates: [ 0.833333333333333, 0.500000000000000, 0.997952930000000 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 133 coordinates: [ 0.166666666666667, 0.833333333333333, 0.997952930000000 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 134 coordinates: [ 0.500000000000000, 0.833333333333333, 0.997952930000000 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 135 coordinates: [ 0.833333333333333, 0.833333333333333, 0.997952930000000 ] mass: 178.490000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -4.575746100000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.870708160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.836657260000000 ]- # 2 (O) - [ -1.870708160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.575746100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.836657260000000 ]- # 3 (O) - [ -1.843836650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.843836650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.560697630000000 ]- # 4 (Sr) - [ 2.584809290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.584809290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.553507420000000 ]- # 5 (Hf) - [ 5.705481620000000, 0.000000000000000, 0.000000000000000 ] - 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