# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e9dd55f3-8dbd-494b-ad10-a299aecb37cc/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 KBrO4 / Pnma (62) / materials id 27428](https://mdr.nims.go.jp/datasets/89e56a04-62e6-493f-8a26-bc8a5a8c6532) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.030159830000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.933786870000000, 0.000000000000000 ] # b - 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symbol: Br # 84 coordinates: [ 0.571496000000000, 0.625000000000000, 0.592174860000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 85 coordinates: [ 0.428504000000000, 0.375000000000000, 0.407825140000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 86 coordinates: [ 0.428504000000000, 0.875000000000000, 0.407825140000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 87 coordinates: [ 0.428504000000000, 0.375000000000000, 0.907825140000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 88 coordinates: [ 0.428504000000000, 0.875000000000000, 0.907825140000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 89 coordinates: [ 0.928504000000000, 0.375000000000000, 0.342174860000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 90 coordinates: [ 0.928504000000000, 0.875000000000000, 0.342174860000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 91 coordinates: [ 0.928504000000000, 0.375000000000000, 0.842174860000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 92 coordinates: [ 0.928504000000000, 0.875000000000000, 0.842174860000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 93 coordinates: [ 0.071496000000000, 0.125000000000000, 0.157825140000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 94 coordinates: [ 0.071496000000000, 0.625000000000000, 0.157825140000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 95 coordinates: [ 0.071496000000000, 0.125000000000000, 0.657825140000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 96 coordinates: [ 0.071496000000000, 0.625000000000000, 0.657825140000000 ] mass: 79.904000 reduced_to: 93born_effective_charge:- # 1 (O) - [ -0.780150160000000, -0.008689230000000, 0.066536160000000 ] - [ -0.005276900000000, -1.368690820000000, 0.414098970000000 ] - [ -0.005694190000000, 0.379616120000000, -1.032927890000000 ]- # 2 (O) - [ -0.780150160000000, 0.008689230000000, 0.066536160000000 ] - [ 0.005276900000000, -1.368690820000000, -0.414098970000000 ] - [ -0.005694190000000, -0.379616120000000, -1.032927890000000 ]- # 3 (O) - [ -0.780150160000000, -0.008689230000000, -0.066536160000000 ] - [ -0.005276900000000, -1.368690820000000, -0.414098970000000 ] - [ 0.005694190000000, -0.379616120000000, -1.032927890000000 ]- # 4 (O) - [ -0.780150160000000, 0.008689230000000, -0.066536160000000 ] - [ 0.005276900000000, -1.368690820000000, 0.414098970000000 ] - [ 0.005694190000000, 0.379616120000000, -1.032927890000000 ]- # 5 (O) - [ -0.780150160000000, -0.008689230000000, 0.066536160000000 ] - [ -0.005276900000000, -1.368690820000000, 0.414098970000000 ] - [ -0.005694190000000, 0.379616120000000, -1.032927890000000 ]- # 6 (O) - [ -0.780150160000000, 0.008689230000000, 0.066536160000000 ] - [ 0.005276900000000, -1.368690820000000, -0.414098970000000 ] - [ -0.005694190000000, -0.379616120000000, -1.032927890000000 ]- # 7 (O) - [ -0.780150160000000, -0.008689230000000, -0.066536160000000 ] - [ -0.005276900000000, -1.368690820000000, -0.414098970000000 ] - [ 0.005694190000000, -0.379616120000000, -1.032927890000000 ]- # 8 (O) - [ -0.780150160000000, 0.008689230000000, -0.066536160000000 ] - [ 0.005276900000000, -1.368690820000000, 0.414098970000000 ] - 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