# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5aa9d022-0b22-4b52-85ec-0d2f3fb3815f/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 TaAgF6 / P4_2/mcm (132) / materials id 29993](https://mdr.nims.go.jp/datasets/088ba5a9-1885-4629-84ef-7dac9eac7f00) ## 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: "P4_2/mcm" number: 132 Hall_symbol: "-P 4c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.000235380000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.000235380000000, 0.000000000000000 ] # b - 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symbol: Ta # 115 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 116 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 117 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 118 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 119 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 120 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 121 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 121 - symbol: Ta # 122 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 121 - symbol: Ta # 123 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 121 - symbol: Ta # 124 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 121 - symbol: Ta # 125 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 121 - symbol: Ta # 126 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 121 - symbol: Ta # 127 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 121 - symbol: Ta # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 121born_effective_charge:- # 1 (F) - [ -1.065003120000000, 0.530851840000000, -0.593658120000000 ] - [ 0.530851840000000, -1.065003120000000, 0.593658120000000 ] - [ -0.613419900000000, 0.613419900000000, -1.348882860000000 ]- # 2 (F) - [ -1.065003120000000, 0.530851840000000, 0.593658120000000 ] - 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