# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9fb372af-a5c5-4c84-ae2f-83a24a605bfa/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 K2PtI6 / P4/mnc (128) / materials id 28247](https://mdr.nims.go.jp/datasets/fc1674eb-1303-4f12-a203-2c1e5bcbab23) ## 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/mnc" number: 128 Hall_symbol: "-P 4 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.420773790000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.420773790000000, 0.000000000000000 ] # b - 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symbol: Pt # 139 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 140 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 141 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 142 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 143 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 144 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 137born_effective_charge:- # 1 (K) - [ 1.309122670000000, 0.207613620000000, 0.000000000000000 ] - [ 0.207613620000000, 1.309122670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.425930390000000 ]- # 2 (K) - [ 1.309122670000000, -0.207613620000000, 0.000000000000000 ] - 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