# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ccf9b268-06f4-4a18-a725-2b2c52343ae8/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 Ag2Hg7(As2I3)2 / Pa-3 (205) / materials id 23592](https://mdr.nims.go.jp/datasets/e42d6156-7b70-41be-a846-d956675b0fd7) ## 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: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.180064079999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.180064079999999, 0.000000000000000 ] # b - 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symbol: I # 40 coordinates: [ 0.055077020000000, 0.249470030000000, 0.338380330000000 ] mass: 126.904470 - symbol: I # 41 coordinates: [ 0.250529970000000, 0.661619670000000, 0.555077020000000 ] mass: 126.904470 - symbol: I # 42 coordinates: [ 0.555077020000000, 0.250529970000000, 0.661619670000000 ] mass: 126.904470 - symbol: I # 43 coordinates: [ 0.749470030000000, 0.161619670000000, 0.944922980000000 ] mass: 126.904470 - symbol: I # 44 coordinates: [ 0.249470030000000, 0.338380330000000, 0.055077020000000 ] mass: 126.904470 - symbol: I # 45 coordinates: [ 0.944922980000000, 0.749470030000000, 0.161619670000000 ] mass: 126.904470 - symbol: I # 46 coordinates: [ 0.338380330000000, 0.055077020000000, 0.249470030000000 ] mass: 126.904470 - symbol: I # 47 coordinates: [ 0.161619670000000, 0.944922980000000, 0.749470030000000 ] mass: 126.904470 - symbol: I # 48 coordinates: [ 0.661619670000000, 0.555077020000000, 0.250529970000000 ] mass: 126.904470 - symbol: Hg # 49 coordinates: [ 0.208064660000000, 0.413760620000000, 0.444336550000000 ] mass: 200.590000 - 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[ 13.180064079999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.180064079999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.180064079999999 ] # c points: - symbol: As # 1 coordinates: [ 0.053011130000000, 0.053011130000000, 0.053011130000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 2 coordinates: [ 0.446988870000000, 0.946988870000000, 0.553011130000000 ] mass: 74.921600 reduced_to: 2 - symbol: As # 3 coordinates: [ 0.553011130000000, 0.446988870000000, 0.946988870000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.946988870000000, 0.553011130000000, 0.446988870000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.946988870000000, 0.946988870000000, 0.946988870000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.553011130000000, 0.053011130000000, 0.446988870000000 ] mass: 74.921600 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.446988870000000, 0.553011130000000, 0.053011130000000 ] mass: 74.921600 reduced_to: 7 - 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symbol: Ag # 17 coordinates: [ 0.207225390000000, 0.207225390000000, 0.207225390000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.292774610000000, 0.792774610000000, 0.707225390000000 ] mass: 107.868200 reduced_to: 18 - symbol: Ag # 19 coordinates: [ 0.707225390000000, 0.292774610000000, 0.792774610000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 20 coordinates: [ 0.792774610000000, 0.707225390000000, 0.292774610000000 ] mass: 107.868200 reduced_to: 20 - symbol: Ag # 21 coordinates: [ 0.792774610000000, 0.792774610000000, 0.792774610000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 22 coordinates: [ 0.707225390000000, 0.207225390000000, 0.292774610000000 ] mass: 107.868200 reduced_to: 22 - symbol: Ag # 23 coordinates: [ 0.292774610000000, 0.707225390000000, 0.207225390000000 ] mass: 107.868200 reduced_to: 23 - symbol: Ag # 24 coordinates: [ 0.207225390000000, 0.292774610000000, 0.707225390000000 ] mass: 107.868200 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.161619670000000, 0.555077020000000, 0.249470030000000 ] mass: 126.904470 reduced_to: 25 - 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symbol: Hg # 62 coordinates: [ 0.555663450000000, 0.791935340000000, 0.586239380000000 ] mass: 200.590000 reduced_to: 62 - symbol: Hg # 63 coordinates: [ 0.586239380000000, 0.555663450000000, 0.791935340000000 ] mass: 200.590000 reduced_to: 63 - symbol: Hg # 64 coordinates: [ 0.913760620000000, 0.444336550000000, 0.291935340000000 ] mass: 200.590000 reduced_to: 64 - symbol: Hg # 65 coordinates: [ 0.055663450000000, 0.708064660000000, 0.413760620000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 66 coordinates: [ 0.413760620000000, 0.055663450000000, 0.708064660000000 ] mass: 200.590000 reduced_to: 66 - symbol: Hg # 67 coordinates: [ 0.944336550000000, 0.208064660000000, 0.086239380000000 ] mass: 200.590000 reduced_to: 67 - symbol: Hg # 68 coordinates: [ 0.444336550000000, 0.291935340000000, 0.913760620000000 ] mass: 200.590000 reduced_to: 68 - symbol: Hg # 69 coordinates: [ 0.086239380000000, 0.944336550000000, 0.208064660000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 70 coordinates: [ 0.291935340000000, 0.913760620000000, 0.444336550000000 ] mass: 200.590000 reduced_to: 70 - symbol: Hg # 71 coordinates: [ 0.208064660000000, 0.086239380000000, 0.944336550000000 ] mass: 200.590000 reduced_to: 71 - symbol: Hg # 72 coordinates: [ 0.708064660000000, 0.413760620000000, 0.055663450000000 ] mass: 200.590000 reduced_to: 72 - symbol: Hg # 73 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 74 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 74 - symbol: Hg # 75 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 75 - symbol: Hg # 76 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 76supercell: lattice: - [ 13.180064079999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.180064079999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.180064079999999 ] # c points: - symbol: As # 1 coordinates: [ 0.053011130000000, 0.053011130000000, 0.053011130000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 2 coordinates: [ 0.446988870000000, 0.946988870000000, 0.553011130000000 ] mass: 74.921600 reduced_to: 2 - symbol: As # 3 coordinates: [ 0.553011130000000, 0.446988870000000, 0.946988870000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.946988870000000, 0.553011130000000, 0.446988870000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.946988870000000, 0.946988870000000, 0.946988870000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.553011130000000, 0.053011130000000, 0.446988870000000 ] mass: 74.921600 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.446988870000000, 0.553011130000000, 0.053011130000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.053011130000000, 0.446988870000000, 0.553011130000000 ] mass: 74.921600 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.389381190000000, 0.389381190000000, 0.389381190000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.110618810000000, 0.610618810000000, 0.889381190000000 ] mass: 74.921600 reduced_to: 10 - 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