# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2411a73b-b1e2-48fd-8341-90b429269819/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 ScAgSe2 / P-3m1 (164) / materials id 12908](https://mdr.nims.go.jp/datasets/d67d47ff-2920-45ad-8272-8272c24413d5) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.853089750000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.926544880000000, 3.336873610000000, 0.000000000000000 ] # b - 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symbol: Se # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.762298400000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.237701600000000 ] mass: 78.960000 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 4supercell: lattice: - [ 15.412359000000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.706179520000000, 13.347494440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.913063019999999 ] # c points: - symbol: Sc # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 1 - 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