# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e587fdb2-960e-4dc6-84bf-db03a9e7435a/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 Ba2CuBrO2 / R-3m (166) / materials id 552934](https://mdr.nims.go.jp/datasets/76878fea-4fcd-44f5-bb93-ba344c96acae) ## 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: "R-3m" number: 166 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, 1 ]primitive_cell: lattice: - 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[ -0.000000000000000, -0.269036709327208, 0.034497551825176 ] # c*unit_cell: lattice: - [ 4.291981350000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.145990680000000, 3.716964880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 28.987564249999998 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.748054230000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.918612440000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.081387560000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.251945770000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.414720900000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.585279100000000 ] mass: 137.327000 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.771689160000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.894977510000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.105022490000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.228310840000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.438355830000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.561644170000000 ] mass: 15.999400 reduced_to: 8 - symbol: Cu # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Br # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 79.904000 reduced_to: 16supercell: lattice: - [ 8.583962700000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.291981360000000, 7.433929760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 28.987564249999998 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.748054230000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.748054230000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.748054230000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.748054230000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.918612440000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.918612440000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.918612440000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.918612440000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.081387560000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.081387560000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.081387560000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.081387560000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.251945770000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.251945770000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.251945770000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.251945770000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.414720900000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.414720900000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.414720900000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.414720900000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.585279100000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.585279100000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.585279100000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.585279100000000 ] mass: 137.327000 reduced_to: 5 - symbol: O # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.771689160000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.771689160000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.771689160000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.771689160000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.894977510000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.894977510000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.894977510000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.894977510000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.105022490000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.105022490000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.105022490000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.105022490000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.228310840000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.228310840000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.228310840000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.228310840000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.438355830000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.438355830000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.438355830000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.438355830000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.561644170000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.561644170000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.561644170000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.561644170000000 ] mass: 15.999400 reduced_to: 29 - symbol: Cu # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Br # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 79.904000 reduced_to: 61born_effective_charge:- # 1 (Ba) - [ 2.843379930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.843379930000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.190049160000000 ]- # 2 (Ba) - [ 2.843379930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.843379930000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.190049160000000 ]- # 3 (O) - 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