# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e3694308-3f73-4bb9-9a34-8f730200e23f/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 KAs4BrO6 / P6/mmm (191) / materials id 23083](https://mdr.nims.go.jp/datasets/f6e96217-bde7-45f5-b0b7-494aa17c2fe4) ## 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: "P6/mmm" number: 191 Hall_symbol: "-P 6 2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.261941920000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.630970950000000, 4.556975380000000, 0.000000000000000 ] # b - 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symbol: As # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.600807550000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.600807550000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.100807550000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.100807550000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.100807550000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.100807550000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.600807550000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.600807550000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.600807550000000 ] mass: 74.921600 reduced_to: 81 - 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[ -0.000000005817376, -3.839619488561413, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.167684190000000 ]- # 7 (K) - [ 1.185216540000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.185216540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.740112360000000 ]- # 8 (As) - [ 3.707577630000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.707577630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.577564410000000 ]- # 9 (As) - [ 3.707577630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.707577630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.577564410000000 ]- # 10 (As) - [ 3.707577630000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.707577630000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.577564410000000 ]- # 11 (As) - [ 3.707577630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.707577630000000, 0.000000000000000 ] - 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