# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/02151131-40c0-4ca4-8f5b-0ba4a1e06dbf/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 HfIN / R-3m (166) / materials id 567441](https://mdr.nims.go.jp/datasets/151a52a0-37dc-41a6-85d1-a35f1bf58bf0) ## 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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[ -0.000000000000000, -0.315521752812693, 0.031525057754418 ] # c*unit_cell: lattice: - [ 3.659654300000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.829827160000000, 3.169353590000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 31.720798349999999 ] # c points: - symbol: Hf # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.460322870000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.539677130000000 ] mass: 178.490000 reduced_to: 2 - symbol: Hf # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.793656210000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.873010460000000 ] mass: 178.490000 reduced_to: 2 - symbol: Hf # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.126989540000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.206343790000000 ] mass: 178.490000 reduced_to: 2 - 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