# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d670b701-95db-4d7c-a034-640b2509d446/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 Cs3TaS4 / Pnma (62) / materials id 17054](https://mdr.nims.go.jp/datasets/560d7bd3-1a49-4f69-ab6c-f827b673aa01) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.848234760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.432939879999999, 0.000000000000000 ] # b - 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symbol: Cs # 77 coordinates: [ 0.024455475000000, 0.040469120000000, 0.145417165000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 78 coordinates: [ 0.524455475000000, 0.040469120000000, 0.145417165000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 79 coordinates: [ 0.024455475000000, 0.040469120000000, 0.645417165000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 80 coordinates: [ 0.524455475000000, 0.040469120000000, 0.645417165000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 81 coordinates: [ 0.073148095000000, 0.750000000000000, 0.041461280000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 82 coordinates: [ 0.573148095000000, 0.750000000000000, 0.041461280000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 83 coordinates: [ 0.073148095000000, 0.750000000000000, 0.541461280000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 84 coordinates: [ 0.573148095000000, 0.750000000000000, 0.541461280000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 85 coordinates: [ 0.323148095000000, 0.750000000000000, 0.208538720000000 ] mass: 132.905452 reduced_to: 85 - 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