# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9e94f419-379a-4efe-93ce-75c9c1991b19/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 Cd(IO3)2 / Pca2_1 (29) / materials id 556578](https://mdr.nims.go.jp/datasets/c7968259-7a4b-4a1e-bef0-cfed1c93150f) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pca2_1" number: 29 Hall_symbol: "P 2c -2ac"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 17.424999509999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.454675990000000, 0.000000000000000 ] # b - 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[ 0.000000000000000, 0.000000000000000, 11.024488470000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.112095560000000, 0.388326385000000, 0.632174090000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.112095560000000, 0.888326385000000, 0.632174090000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.941111950000000, 0.361742360000000, 0.850149060000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.941111950000000, 0.861742360000000, 0.850149060000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 5 coordinates: [ 0.058888050000000, 0.138257640000000, 0.350149060000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.058888050000000, 0.638257640000000, 0.350149060000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.612095560000000, 0.111673615000000, 0.632174090000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.612095560000000, 0.611673615000000, 0.632174090000000 ] mass: 112.411000 reduced_to: 7 - 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