# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bce75217-d47e-46bb-ad76-3b673466fb8f/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 ReAgO4 / I4_1/a (88) / materials id 7094](https://mdr.nims.go.jp/datasets/4e9709cf-35f5-4a33-a774-0080479bbbe2) ## 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: "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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Ag # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Re # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 85 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 86 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 87 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 88 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 93 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 94 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 186.207000 reduced_to: 85born_effective_charge:- # 1 (O) - [ -1.116239930000000, -0.637166210000000, 0.749750540000000 ] - [ -0.663324060000000, -1.583634630000000, 0.758668330000000 ] - [ 0.672087700000000, 0.753618900000000, -1.463046290000000 ]- # 2 (O) - [ -1.583634630000000, 0.663324060000000, 0.758668330000000 ] - [ 0.637166210000000, -1.116239930000000, -0.749750540000001 ] - [ 0.753618900000000, -0.672087700000000, -1.463046290000000 ]- # 3 (O) - [ -1.583634630000000, 0.663324060000000, -0.758668330000000 ] - [ 0.637166210000000, -1.116239930000000, 0.749750540000000 ] - [ -0.753618900000000, 0.672087700000000, -1.463046290000000 ]- # 4 (O) - [ -1.116239930000000, -0.637166210000000, -0.749750540000000 ] - [ -0.663324060000000, -1.583634630000000, -0.758668330000000 ] - [ -0.672087700000000, -0.753618900000000, -1.463046290000000 ]- # 5 (O) - [ -1.116239930000000, -0.637166210000000, -0.749750540000000 ] - [ -0.663324060000000, -1.583634630000000, -0.758668330000000 ] - [ -0.672087700000000, -0.753618900000000, -1.463046290000000 ]- # 6 (O) - [ -1.583634630000000, 0.663324060000000, -0.758668330000000 ] - [ 0.637166210000000, -1.116239930000000, 0.749750540000000 ] - [ -0.753618900000000, 0.672087700000000, -1.463046290000000 ]- # 7 (O) - [ -1.583634630000000, 0.663324060000000, 0.758668330000000 ] - [ 0.637166210000000, -1.116239930000000, -0.749750540000001 ] - [ 0.753618900000000, -0.672087700000000, -1.463046290000000 ]- # 8 (O) - [ -1.116239930000000, -0.637166210000000, 0.749750540000000 ] - [ -0.663324060000000, -1.583634630000000, 0.758668330000000 ] - [ 0.672087700000000, 0.753618900000000, -1.463046290000000 ]- # 9 (Ag) - [ 1.434733100000000, 0.107200110000000, -0.000000000000000 ] - [ -0.107200110000000, 1.434733100000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.303390630000000 ]- # 10 (Ag) - [ 1.434733100000000, 0.107200110000000, -0.000000000000000 ] - [ -0.107200110000000, 1.434733100000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.303390630000000 ]- # 11 (Re) - [ 3.965016020000000, -0.159515790000000, 0.000000000000000 ] - [ 0.159515790000000, 3.965016020000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 4.548794540000000 ]- # 12 (Re) - [ 3.965016020000000, -0.159515790000000, 0.000000000000000 ] - [ 0.159515790000000, 3.965016020000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 4.548794540000000 ]dielectric_constant: - [ 5.292843500000000, 0.000000560000000, 0.000000000000000 ] - [ -0.000000560000000, 5.292843500000000, 0.000000000000000 ] - 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