# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9c33ce04-2205-4ce0-baa7-35db5cdfe167/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 RbBrO3 / R3m (160) / materials id 28872](https://mdr.nims.go.jp/datasets/30554935-e54b-4ad5-9796-d201008683a6) ## 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: "R3m" number: 160 Hall_symbol: "R 3 -2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Rb # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.333555480000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.333555480000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.833555480000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.833555480000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.833555480000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.833555480000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000222145000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000222145000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000222145000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000222145000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500222145000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500222145000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500222145000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500222145000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 113 coordinates: [ 0.333333335000000, 0.166666665000000, 0.166888810000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 114 coordinates: [ 0.833333335000000, 0.166666665000000, 0.166888810000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 115 coordinates: [ 0.333333335000000, 0.666666665000000, 0.166888810000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 116 coordinates: [ 0.833333335000000, 0.666666665000000, 0.166888810000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 117 coordinates: [ 0.333333335000000, 0.166666665000000, 0.666888810000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 118 coordinates: [ 0.833333335000000, 0.166666665000000, 0.666888810000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 119 coordinates: [ 0.333333335000000, 0.666666665000000, 0.666888810000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 120 coordinates: [ 0.833333335000000, 0.666666665000000, 0.666888810000000 ] mass: 85.467800 reduced_to: 97born_effective_charge:- # 1 (O) - [ -1.815423080000000, -0.544554720000000, -0.618655380000000 ] - [ -0.544554720000000, -1.186625440000000, -0.357180850000000 ] - [ -0.123263040000000, -0.071165950000000, -0.902936530000000 ]- # 2 (O) - [ -1.815423071270722, 0.544554724833099, 0.618655380287717 ] - [ 0.544554725246602, -1.186625448729278, -0.357180850658945 ] - [ 0.123263040496310, -0.071165948909789, -0.902936530000001 ]- # 3 (O) - [ -0.872226628729278, -0.000000004261033, -0.000000000287717 ] - [ -0.000000005818667, -2.129821891270722, 0.714361700658945 ] - 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