# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2536c1be-7d9e-4353-a00e-8fa64f82b969/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 BaZr(PO4)2 / P-3m1 (164) / materials id 560620](https://mdr.nims.go.jp/datasets/aa5e62c8-2208-4437-a8b4-8549c0e785e6) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.280266110000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.640133050000000, 4.572844590000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.949431320000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.050568680000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.649839880000000, 0.824919940000000, 0.327160640000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.189384394492193, 0.109341130933356, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.218682262280862, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.133567705476584 ] # c*unit_cell: lattice: - [ 5.280266110000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.640133050000000, 4.572844590000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.486839700000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Zr # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.252616410000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.747383590000000 ] mass: 30.973762 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.824919940000000, 0.175080060000000, 0.672839360000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.175080060000000, 0.350160120000000, 0.327160640000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.175080060000000, 0.824919940000000, 0.327160640000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.350160120000000, 0.175080060000000, 0.672839360000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.824919940000000, 0.649839880000000, 0.672839360000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.949431320000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.050568680000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.649839880000000, 0.824919940000000, 0.327160640000000 ] mass: 15.999400 reduced_to: 12supercell: lattice: - [ 10.560532220000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.280266100000000, 9.145689180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.973679400000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Zr # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 9 - symbol: P # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.126308205000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.126308205000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.126308205000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.126308205000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.626308205000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.626308205000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.626308205000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.626308205000000 ] mass: 30.973762 reduced_to: 17 - 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symbol: O # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.974715660000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.974715660000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.025284340000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.025284340000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.025284340000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.025284340000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.525284340000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.525284340000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.525284340000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.525284340000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.324919940000000, 0.412459970000000, 0.163580320000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.824919940000000, 0.412459970000000, 0.163580320000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.324919940000000, 0.912459970000000, 0.163580320000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.824919940000000, 0.912459970000000, 0.163580320000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.324919940000000, 0.412459970000000, 0.663580320000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.824919940000000, 0.412459970000000, 0.663580320000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.324919940000000, 0.912459970000000, 0.663580320000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.824919940000000, 0.912459970000000, 0.663580320000000 ] mass: 15.999400 reduced_to: 89born_effective_charge:- # 1 (Ba) - 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