# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a69b63a2-3634-4c44-99e1-b8e398e5b998/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 RbBiO2 / C2/c (15) / materials id 29521](https://mdr.nims.go.jp/datasets/a9398468-a06e-4076-b991-9edc5a57abd5) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Bi # 113 coordinates: [ 0.000000000000000, 0.451522280000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 114 coordinates: [ 0.500000000000000, 0.451522280000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 115 coordinates: [ 0.000000000000000, 0.951522280000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 116 coordinates: [ 0.500000000000000, 0.951522280000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 117 coordinates: [ 0.000000000000000, 0.451522280000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 118 coordinates: [ 0.500000000000000, 0.451522280000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 119 coordinates: [ 0.000000000000000, 0.951522280000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 120 coordinates: [ 0.500000000000000, 0.951522280000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 121 coordinates: [ 0.000000000000000, 0.048477720000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 122 coordinates: [ 0.500000000000000, 0.048477720000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 123 coordinates: [ 0.000000000000000, 0.548477720000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 124 coordinates: [ 0.500000000000000, 0.548477720000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 125 coordinates: [ 0.000000000000000, 0.048477720000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 126 coordinates: [ 0.500000000000000, 0.048477720000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 127 coordinates: [ 0.000000000000000, 0.548477720000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 128 coordinates: [ 0.500000000000000, 0.548477720000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 105born_effective_charge:- # 1 (O) - [ -2.066582490000000, 0.972601680000000, 0.596394080000000 ] - [ 0.467668830000000, -1.535757730000000, -0.110083030000000 ] - 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