# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f054a5a2-98ff-4504-93ff-997a9cd4b58c/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 Rb5Au3O2 / Pbam (55) / materials id 29920](https://mdr.nims.go.jp/datasets/4392b375-a6fe-4f42-8fde-be06fc95672a) ## 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: "Pbam" number: 55 Hall_symbol: "-P 2 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 7.369340480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.293070190000000, 0.000000000000000 ] # b - 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symbol: Au # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.135697353476060, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.069963974618948, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.175978792105926 ] # c*unit_cell: lattice: - [ 7.369340480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.293070190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.682502920000000 ] # c points: - symbol: O # 1 coordinates: [ 0.173134770000000, 0.891728130000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.826865230000000, 0.108271870000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.673134770000000, 0.608271870000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.326865230000000, 0.391728130000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - 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