# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e6e1a2dd-6c9a-429f-a532-26cdd9b33bea/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 RbBe3ZnF9 / P-6c2 (188) / materials id 17229](https://mdr.nims.go.jp/datasets/2e962936-5d71-42ca-8a51-e766c1b9fb5e) ## 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: "P-6c2" number: 188 Hall_symbol: "P -6c 2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.699830760000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.349915380000000, 5.802223640000000, 0.000000000000000 ] # b - 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symbol: Zn # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 101 - symbol: Zn # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 101 - symbol: Rb # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 109born_effective_charge:- # 1 (Be) - [ 1.693484310000000, 0.018489260000000, 0.000000000000000 ] - [ 0.130804280000000, 1.960330510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.841854830000000 ]- # 2 (Be) - [ 1.958264959137022, -0.022066899040778, 0.000000000000000 ] - [ -0.134381919039812, 1.695549860862978, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.841854830000000 ]- # 3 (Be) - [ 1.828972960862978, 0.209028689093774, 0.000000000000000 ] - [ 0.096713669032321, 1.824841859137022, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.841854830000000 ]- # 4 (Be) - [ 1.693484310000001, -0.018489260000000, 0.000000000000000 ] - [ -0.130804280000000, 1.960330510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.841854830000000 ]- # 5 (Be) - [ 1.828972960862978, -0.209028689093774, 0.000000000000000 ] - 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