# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/692e2332-bfed-4bb0-92a5-60c01b002188/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 HoBrO / R-3m (166) / materials id 755565](https://mdr.nims.go.jp/datasets/c83168b4-59e6-4fd2-ab81-0ef14f9831bf) ## 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: Ho # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.213002730000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.213002730000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.213002730000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.213002730000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.453663930000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.453663930000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.453663930000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.453663930000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.546336070000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.546336070000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.546336070000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.546336070000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.786997270000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.786997270000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.786997270000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.786997270000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.879669400000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.879669400000000 ] mass: 164.930320 reduced_to: 5 - 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symbol: O # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.138799840000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.138799840000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.138799840000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.194533500000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.194533500000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.194533500000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.194533500000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.472133170000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.472133170000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.472133170000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.472133170000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.527866830000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.527866830000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.527866830000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.527866830000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.805466500000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.805466500000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.805466500000000 ] mass: 15.999400 reduced_to: 49 - 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