# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/52e28c7f-ff4a-48d1-8be9-f268cf903a40/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 CdPS3 / R-3 (148) / materials id 9330](https://mdr.nims.go.jp/datasets/59399052-f7d3-4cf5-a0ce-2dedad1eba34) ## 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: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Cd # 116 coordinates: [ 0.666666665000000, 0.833333335000000, 0.337534540000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 117 coordinates: [ 0.333333335000000, 0.166666665000000, 0.662465460000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 118 coordinates: [ 0.833333335000000, 0.166666665000000, 0.662465460000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 119 coordinates: [ 0.333333335000000, 0.666666665000000, 0.662465460000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 120 coordinates: [ 0.833333335000000, 0.666666665000000, 0.662465460000000 ] mass: 112.411000 reduced_to: 101born_effective_charge:- # 1 (P) - [ 3.010831050000000, 0.026018270000000, -0.000000000000000 ] - [ -0.026018270000000, 3.010831050000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.576007480000000 ]- # 2 (P) - [ 3.010831050000000, 0.026018270000000, -0.000000000000000 ] - [ -0.026018270000000, 3.010831050000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.576007480000000 ]- # 3 (S) - 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