# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f6bf4a5d-7480-4273-9e07-ffaef028b3d7/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 RbGeI3 / P2_12_12_1 (19) / materials id 567855](https://mdr.nims.go.jp/datasets/d9af0052-2c34-4931-b645-b9fddb8ac91e) ## 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: "P2_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.410312910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.178162020000000, 0.000000000000000 ] # b - 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symbol: I # 99 coordinates: [ 0.999999306666667, 0.137418535000000, 0.108756500000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.333332640000000, 0.637418535000000, 0.108756500000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.666665973333333, 0.637418535000000, 0.108756500000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 102 coordinates: [ 0.999999306666667, 0.637418535000000, 0.108756500000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 103 coordinates: [ 0.166661250000000, 0.291496820000000, 0.000645370000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 104 coordinates: [ 0.499994583333333, 0.291496820000000, 0.000645370000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 105 coordinates: [ 0.833327916666667, 0.291496820000000, 0.000645370000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 106 coordinates: [ 0.166661250000000, 0.791496820000000, 0.000645370000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 107 coordinates: [ 0.499994583333333, 0.791496820000000, 0.000645370000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 108 coordinates: [ 0.833327916666667, 0.791496820000000, 0.000645370000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 109 coordinates: [ 0.166680130000000, 0.481892390000000, 0.210811070000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 110 coordinates: [ 0.500013463333333, 0.481892390000000, 0.210811070000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 111 coordinates: [ 0.833346796666667, 0.481892390000000, 0.210811070000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 112 coordinates: [ 0.166680130000000, 0.981892390000000, 0.210811070000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 113 coordinates: [ 0.500013463333333, 0.981892390000000, 0.210811070000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 114 coordinates: [ 0.833346796666667, 0.981892390000000, 0.210811070000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 115 coordinates: [ 0.166653203333333, 0.231892390000000, 0.289188930000000 ] mass: 126.904470 reduced_to: 115 - symbol: I # 116 coordinates: [ 0.499986536666667, 0.231892390000000, 0.289188930000000 ] mass: 126.904470 reduced_to: 115 - symbol: I # 117 coordinates: [ 0.833319870000000, 0.231892390000000, 0.289188930000000 ] mass: 126.904470 reduced_to: 115 - symbol: I # 118 coordinates: [ 0.166653203333333, 0.731892390000000, 0.289188930000000 ] mass: 126.904470 reduced_to: 115 - symbol: I # 119 coordinates: [ 0.499986536666667, 0.731892390000000, 0.289188930000000 ] mass: 126.904470 reduced_to: 115 - symbol: I # 120 coordinates: [ 0.833319870000000, 0.731892390000000, 0.289188930000000 ] mass: 126.904470 reduced_to: 115born_effective_charge:- # 1 (Rb) - [ 1.125999440000000, 0.000061760000000, 0.000062930000000 ] - [ -0.000013510000000, 1.518465200000000, 0.156223800000000 ] - [ 0.000032730000000, -0.228285070000000, 1.608741840000000 ]- # 2 (Rb) - [ 1.125999440000000, -0.000061760000000, 0.000062930000000 ] - [ 0.000013510000000, 1.518465200000000, -0.156223800000000 ] - [ 0.000032730000000, 0.228285070000000, 1.608741840000000 ]- # 3 (Rb) - [ 1.125999440000000, 0.000061760000000, -0.000062930000000 ] - [ -0.000013510000000, 1.518465200000000, -0.156223800000000 ] - 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