# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c89d91a6-035c-4b1e-a6c9-eaaf5abde92b/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 Tl2AgI3 / R-3 (148) / materials id 29012](https://mdr.nims.go.jp/datasets/ef2ac19d-e081-4704-92b8-b3fa6d320d3a) ## 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: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.097014744139738, 0.056011489960630, 0.051652856196879 ] # a* - [ -0.097014745335205, 0.056011488004412, 0.051652856196879 ] # b* - [ 0.000000001195467, -0.112022977965042, 0.051652856196879 ] # c*unit_cell: lattice: - [ 10.307711500000000, 0.000000110000000, 0.000000000000000 ] # a - [ -5.153855840000000, 8.926739960000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.360013630000001 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.512063580000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.821269750000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.845396920000000 ] mass: 107.868200 reduced_to: 2 - 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