# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6ae2512d-075b-44a3-ae7c-3956ef8d62e6/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 CuAg3S2 / I4_1/a (88) / materials id 644883](https://mdr.nims.go.jp/datasets/021b0d91-e607-409d-9932-290bf95ab577) ## 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: "I4_1/a" number: 88 Hall_symbol: "I 4bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Ag # 9 coordinates: [ 0.294614600000000, 0.398018830000000, 0.612767150000000 ] mass: 107.868200 - symbol: Ag # 10 coordinates: [ 0.964748320000000, 0.568152550000000, 0.112767150000000 ] mass: 107.868200 - symbol: Ag # 11 coordinates: [ 0.875000000000000, 0.125000000000000, 0.250000000000000 ] mass: 107.868200 - symbol: Ag # 12 coordinates: [ 0.601981170000000, 0.214748320000000, 0.896595770000000 ] mass: 107.868200 - symbol: Ag # 13 coordinates: [ 0.785251680000000, 0.681847450000000, 0.387232850000000 ] mass: 107.868200 - symbol: Ag # 14 coordinates: [ 0.875000000000000, 0.125000000000000, 0.750000000000000 ] mass: 107.868200 - symbol: Ag # 15 coordinates: [ 0.875000000000000, 0.625000000000000, 0.750000000000000 ] mass: 107.868200 - symbol: Ag # 16 coordinates: [ 0.375000000000000, 0.125000000000000, 0.250000000000000 ] mass: 107.868200 - symbol: S # 17 coordinates: [ 0.648397790000000, 0.882145620000000, 0.723849410000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.075451620000000, 0.351602210000000, 0.233747830000000 ] mass: 32.065000 - 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symbol: Ag # 9 coordinates: [ 0.254681460000000, 0.141914310000000, 0.289933140000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 10 coordinates: [ 0.745318540000000, 0.858085690000000, 0.289933140000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 11 coordinates: [ 0.141914310000000, 0.745318540000000, 0.710066860000000 ] mass: 107.868200 reduced_to: 11 - symbol: Ag # 12 coordinates: [ 0.245318540000000, 0.858085690000000, 0.460066860000000 ] mass: 107.868200 reduced_to: 12 - symbol: Ag # 13 coordinates: [ 0.358085690000000, 0.254681460000000, 0.039933140000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 14 coordinates: [ 0.358085690000000, 0.754681460000000, 0.210066860000000 ] mass: 107.868200 reduced_to: 14 - symbol: Ag # 15 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 15 - symbol: Ag # 16 coordinates: [ 0.754681460000000, 0.141914310000000, 0.460066860000000 ] mass: 107.868200 reduced_to: 16 - symbol: Ag # 17 coordinates: [ 0.141914310000000, 0.245318540000000, 0.539933140000000 ] mass: 107.868200 reduced_to: 17 - 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