# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a4f066f7-cbac-4424-9a85-60f7da20b2a7/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 CsBrO3 / R3m (160) / materials id 28873](https://mdr.nims.go.jp/datasets/6601080f-77f9-4b5c-a2b9-b1dd5c8fcbf3) ## 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: Br # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.401525520000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.401525520000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.401525520000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.901525520000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.901525520000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.901525520000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.901525520000000 ] mass: 79.904000 reduced_to: 73 - symbol: Cs # 97 coordinates: [ 0.166666665000000, 0.333333335000000, 0.334214175000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.334214175000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.334214175000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.334214175000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.834214175000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.834214175000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.834214175000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.834214175000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000880845000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000880845000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000880845000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000880845000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500880845000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500880845000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500880845000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500880845000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 113 coordinates: [ 0.333333335000000, 0.166666665000000, 0.167547510000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 114 coordinates: [ 0.833333335000000, 0.166666665000000, 0.167547510000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 115 coordinates: [ 0.333333335000000, 0.666666665000000, 0.167547510000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 116 coordinates: [ 0.833333335000000, 0.666666665000000, 0.167547510000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 117 coordinates: [ 0.333333335000000, 0.166666665000000, 0.667547510000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 118 coordinates: [ 0.833333335000000, 0.166666665000000, 0.667547510000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 119 coordinates: [ 0.333333335000000, 0.666666665000000, 0.667547510000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 120 coordinates: [ 0.833333335000000, 0.666666665000000, 0.667547510000000 ] mass: 132.905452 reduced_to: 97born_effective_charge:- # 1 (O) - [ -1.799524420000000, -0.507128750000000, -0.531639090000000 ] - [ -0.507128750000000, -1.213942590000000, -0.306941970000000 ] - [ -0.060849930000000, -0.035131730000000, -0.870445140000000 ]- # 2 (O) - [ -0.921151667010552, 0.000000003720011, 0.000000001960281 ] - [ 0.000000005505411, -2.092315342989448, 0.613883942440736 ] - [ -0.000000005712453, 0.070263450214999, -0.870445140000000 ]- # 3 (O) - [ -1.799524427989447, 0.507128745179031, 0.531639088039719 ] - [ 0.507128745595548, -1.213942582010552, -0.306941972440736 ] - 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