# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7e23f74a-0b55-4d41-9199-f7fdbd607d56/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 ZrIN / R-3m (166) / materials id 580886](https://mdr.nims.go.jp/datasets/822c4dad-803b-48a4-a695-112adb08bb5c) ## 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, -0.312359352392601, 0.031460301863868 ] # c*unit_cell: lattice: - [ 3.696705510000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.848352750000000, 3.201440880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 31.786090430000002 ] # c points: - symbol: Zr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.793423070000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.873243600000000 ] mass: 91.224000 reduced_to: 2 - symbol: Zr # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.126756400000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.206576930000000 ] mass: 91.224000 reduced_to: 2 - symbol: Zr # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.460089740000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.539910260000000 ] mass: 91.224000 reduced_to: 2 - 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symbol: Zr # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.206576930000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.206576930000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.206576930000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.460089740000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.460089740000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.460089740000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.460089740000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.539910260000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.539910260000000 ] mass: 91.224000 reduced_to: 5 - 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