# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/07843381-1228-40a4-adea-9ffac67f609a/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 RbHF2 / Ima2 (46) / materials id 677103](https://mdr.nims.go.jp/datasets/7ebec993-d6b0-4de6-bcc9-847904f10956) ## 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: "Ima2" number: 46 Hall_symbol: "I 2 -2a"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: F # 114 coordinates: [ 0.875000000000000, 0.430893560000000, 0.374758020000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 115 coordinates: [ 0.375000000000000, 0.930893560000000, 0.374758020000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 116 coordinates: [ 0.875000000000000, 0.930893560000000, 0.374758020000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 117 coordinates: [ 0.375000000000000, 0.430893560000000, 0.874758020000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 118 coordinates: [ 0.875000000000000, 0.430893560000000, 0.874758020000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 119 coordinates: [ 0.375000000000000, 0.930893560000000, 0.874758020000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 120 coordinates: [ 0.875000000000000, 0.930893560000000, 0.874758020000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 121 coordinates: [ 0.125000000000000, 0.069106440000000, 0.374758020000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 122 coordinates: [ 0.625000000000000, 0.069106440000000, 0.374758020000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 123 coordinates: [ 0.125000000000000, 0.569106440000000, 0.374758020000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 124 coordinates: [ 0.625000000000000, 0.569106440000000, 0.374758020000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 125 coordinates: [ 0.125000000000000, 0.069106440000000, 0.874758020000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 126 coordinates: [ 0.625000000000000, 0.069106440000000, 0.874758020000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 127 coordinates: [ 0.125000000000000, 0.569106440000000, 0.874758020000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 128 coordinates: [ 0.625000000000000, 0.569106440000000, 0.874758020000000 ] mass: 18.998403 reduced_to: 89born_effective_charge:- # 1 (Rb) - [ 1.280423000000000, -0.000111730000000, -0.000000000000000 ] - [ -0.000105020000000, 1.183943900000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.183983980000000 ]- # 2 (Rb) - [ 1.280423000000000, 0.000111730000000, -0.000000000000000 ] - 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