# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/626a256f-6afe-47f1-8197-e32f01dcc6ee/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 Sr5B3BrO9 / C222_1 (20) / materials id 560233](https://mdr.nims.go.jp/datasets/0fb3490f-ee7b-4d68-8aea-11158f5a7660) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C222_1" number: 20 Hall_symbol: "C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Sr # 14 coordinates: [ 0.363170290000000, 0.130073830000000, 0.535715635000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.000000000000000, 0.136450480000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.000000000000000, 0.136450480000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 17 coordinates: [ 0.000000000000000, 0.865144370000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.000000000000000, 0.865144370000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.636829710000000, 0.869926170000000, 0.285715635000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.636829710000000, 0.869926170000000, 0.785715635000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 21 coordinates: [ 0.758188390000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 22 coordinates: [ 0.758188390000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - 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symbol: Sr # 32 coordinates: [ 0.241811610000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 33 coordinates: [ 0.863170290000000, 0.630073830000000, 0.035715635000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 34 coordinates: [ 0.863170290000000, 0.630073830000000, 0.535715635000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 35 coordinates: [ 0.500000000000000, 0.636450480000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 36 coordinates: [ 0.500000000000000, 0.636450480000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 37 coordinates: [ 0.500000000000000, 0.365144370000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 38 coordinates: [ 0.500000000000000, 0.365144370000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 39 coordinates: [ 0.136829710000000, 0.369926170000000, 0.285715635000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 40 coordinates: [ 0.136829710000000, 0.369926170000000, 0.785715635000000 ] mass: 87.620000 reduced_to: 19 - 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