# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/38736175-e76b-4c1a-ba90-baea6d34a300/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 RhF3 / R-3c (167) / materials id 2068](https://mdr.nims.go.jp/datasets/bfef9aed-216c-4e0d-8e16-cff6efc50c87) ## 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-3c" number: 167 Hall_symbol: "-R 3 2\"c"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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[ 0.204971779075513, 0.118340511947682, 0.073651800749150 ] # a* - [ -0.204971779075513, 0.118340511947682, 0.073651800749150 ] # b* - [ -0.000000000000000, -0.236681023895364, 0.073651800749150 ] # c*unit_cell: lattice: - [ 4.878720400000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.439360200000000, 4.225095800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.577400550000000 ] # c points: - symbol: F # 1 coordinates: [ 0.333333330000000, 0.002033670000000, 0.416666670000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.668700340000000, 0.666666670000000, 0.416666670000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.002033670000000, 0.668700340000000, 0.583333330000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.331299660000000, 0.333333330000000, 0.583333330000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.666666670000000, 0.997966330000000, 0.583333330000000 ] mass: 18.998403 reduced_to: 5 - 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symbol: Rh # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 102.905500 reduced_to: 77 - symbol: Rh # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 102.905500 reduced_to: 77 - symbol: Rh # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 102.905500 reduced_to: 73 - symbol: Rh # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 102.905500 reduced_to: 73 - symbol: Rh # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 102.905500 reduced_to: 73 - symbol: Rh # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 102.905500 reduced_to: 73 - symbol: Rh # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 102.905500 reduced_to: 77 - symbol: Rh # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 102.905500 reduced_to: 77 - symbol: Rh # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 102.905500 reduced_to: 77 - symbol: Rh # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 102.905500 reduced_to: 77 - symbol: Rh # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 102.905500 reduced_to: 73 - symbol: Rh # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 102.905500 reduced_to: 73 - symbol: Rh # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 102.905500 reduced_to: 73 - symbol: Rh # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 102.905500 reduced_to: 73 - symbol: Rh # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 77 - symbol: Rh # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 77 - symbol: Rh # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 77 - symbol: Rh # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 77born_effective_charge:- # 1 (F) - 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