# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e122a526-a147-4987-aa82-92c9e291c0e8/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 SmOF / R-3m (166) / materials id 9488](https://mdr.nims.go.jp/datasets/da1188a5-f00f-4e3a-b8a0-289cd253c704) ## 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-3m" number: 166 Hall_symbol: "-R 3 2\""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: O # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.788430200000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.788430200000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.788430200000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.788430200000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.211569800000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.211569800000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.211569800000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.211569800000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.121763540000000 ] mass: 15.999400 reduced_to: 5 - 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symbol: O # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.455096870000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.455096870000000 ] mass: 15.999400 reduced_to: 5 - symbol: F # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.703347760000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.703347760000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.703347760000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.703347760000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.963318910000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.963318910000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.963318910000000 ] mass: 18.998403 reduced_to: 29 - 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