# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/508643c2-c09e-442f-bf8e-17f52b4509ca/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 K3Ag3As2 / R-3m (166) / materials id 14206](https://mdr.nims.go.jp/datasets/4f65092d-7607-4805-baff-e540c5cacfad) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.168715014569174, 0.097407659349623, 0.047368390696972 ] # a* - [ -0.168715014569174, 0.097407659020940, 0.047368390696973 ] # b* - [ 0.000000000000000, -0.194815318370564, 0.047368390696972 ] # c*unit_cell: lattice: - [ 5.927154750000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.963577380000000, 5.133066580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.111124640000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.090665890000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.242667450000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.423999220000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.576000780000000 ] mass: 39.098300 reduced_to: 2 - 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symbol: Ag # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 65 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 66 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 67 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 68 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 69 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 70 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 71 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 73 coordinates: [ 0.083333335000000, 0.166666665000000, 0.333333330000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 74 coordinates: [ 0.583333335000000, 0.166666665000000, 0.333333330000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 75 coordinates: [ 0.083333335000000, 0.666666665000000, 0.333333330000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 76 coordinates: [ 0.583333335000000, 0.666666665000000, 0.333333330000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 77 coordinates: [ 0.333333335000000, 0.416666665000000, 0.333333330000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 78 coordinates: [ 0.833333335000000, 0.416666665000000, 0.333333330000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 79 coordinates: [ 0.333333335000000, 0.916666665000000, 0.333333330000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 80 coordinates: [ 0.833333335000000, 0.916666665000000, 0.333333330000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 81 coordinates: [ 0.083333335000000, 0.416666665000000, 0.333333330000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 82 coordinates: [ 0.583333335000000, 0.416666665000000, 0.333333330000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 83 coordinates: [ 0.083333335000000, 0.916666665000000, 0.333333330000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 84 coordinates: [ 0.583333335000000, 0.916666665000000, 0.333333330000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 85 coordinates: [ 0.416666665000000, 0.333333335000000, 0.666666670000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 86 coordinates: [ 0.916666665000000, 0.333333335000000, 0.666666670000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 87 coordinates: [ 0.416666665000000, 0.833333335000000, 0.666666670000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 88 coordinates: [ 0.916666665000000, 0.833333335000000, 0.666666670000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 89 coordinates: [ 0.166666665000000, 0.083333335000000, 0.666666670000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 90 coordinates: [ 0.666666665000000, 0.083333335000000, 0.666666670000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 91 coordinates: [ 0.166666665000000, 0.583333335000000, 0.666666670000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 92 coordinates: [ 0.666666665000000, 0.583333335000000, 0.666666670000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 93 coordinates: [ 0.416666665000000, 0.083333335000000, 0.666666670000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 94 coordinates: [ 0.916666665000000, 0.083333335000000, 0.666666670000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 95 coordinates: [ 0.416666665000000, 0.583333335000000, 0.666666670000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 96 coordinates: [ 0.916666665000000, 0.583333335000000, 0.666666670000000 ] mass: 107.868200 reduced_to: 69born_effective_charge:- # 1 (K) - 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