# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/21e46cbe-3fd0-411f-93fb-9eefd5635040/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 Tl3PdBr5 / Pbca (61) / materials id 31287](https://mdr.nims.go.jp/datasets/ef6f233e-0afd-4900-8003-0f92ad58c908) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.594354760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.570193110000002, 0.000000000000000 ] # b - 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[ 0.000000000000000, 0.000000000000000, 16.847124200000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.042509690000000, 0.707566000000000, 0.475719890000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.542509690000000, 0.707566000000000, 0.475719890000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 3 coordinates: [ 0.292509690000000, 0.792434000000000, 0.524280110000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.792509690000000, 0.792434000000000, 0.524280110000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 5 coordinates: [ 0.457490310000000, 0.207566000000000, 0.024280110000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.957490310000000, 0.207566000000000, 0.024280110000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 7 coordinates: [ 0.207490310000000, 0.292434000000000, 0.975719890000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.707490310000000, 0.292434000000000, 0.975719890000000 ] mass: 79.904000 reduced_to: 7 - 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