# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/32e2a3e4-8f52-4edf-aa0a-3d75ca7450af/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 KHgF3 / Pm-3m (221) / materials id 7483](https://mdr.nims.go.jp/datasets/0d72e351-0af9-46cd-882b-8c3ae6903351) ## 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: "Pm-3m" number: 221 Hall_symbol: "-P 4 2 3"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.527392230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.527392230000000, 0.000000000000000 ] # b - 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symbol: Hg # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 200.590000 reduced_to: 109 - 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