# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b5dc9974-77d9-47a6-af94-fc2d31fdec0e/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 KBrO3 / R3m (160) / materials id 22958](https://mdr.nims.go.jp/datasets/6515309a-ddc1-4821-ae71-79f6cf5a7853) ## 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 # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.086369120000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.086369120000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.586369120000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.586369120000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.586369120000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.586369120000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.253035790000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.253035790000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.253035790000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.253035790000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.753035790000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.753035790000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.753035790000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.753035790000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 113 coordinates: [ 0.333333335000000, 0.166666665000000, 0.419702455000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 114 coordinates: [ 0.833333335000000, 0.166666665000000, 0.419702455000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 115 coordinates: [ 0.333333335000000, 0.666666665000000, 0.419702455000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 116 coordinates: [ 0.833333335000000, 0.666666665000000, 0.419702455000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 117 coordinates: [ 0.333333335000000, 0.166666665000000, 0.919702455000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 118 coordinates: [ 0.833333335000000, 0.166666665000000, 0.919702455000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 119 coordinates: [ 0.333333335000000, 0.666666665000000, 0.919702455000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 120 coordinates: [ 0.833333335000000, 0.666666665000000, 0.919702455000000 ] mass: 79.904000 reduced_to: 97born_effective_charge:- # 1 (O) - [ -0.842787800000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.171292880000000, 0.780667520000000 ] - [ 0.000000000000000, 0.195631860000000, -0.941134770000000 ]- # 2 (O) - [ -1.839166609999999, 0.575259570880986, 0.676077902635342 ] - [ 0.575259577455691, -1.174914070000000, -0.390333761310256 ] - [ 0.169422160949066, -0.097815929671657, -0.941134770000001 ]- # 3 (O) - [ -1.839166610000001, -0.575259574743000, -0.676077902635342 ] - [ -0.575259573593677, -1.174914069999999, -0.390333758689744 ] - 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