# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e03b4286-6d69-4a0b-8877-c5c404843e97/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 Ba(AuF4)2 / I-4 (82) / materials id 28719](https://mdr.nims.go.jp/datasets/c30fd439-8e2c-42e8-bf0f-69c3ff9e11c0) ## 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: "I-4" number: 82 Hall_symbol: "I -4"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, 2 ]primitive_cell: lattice: - 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symbol: Ba # 72 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 67 - symbol: Au # 73 coordinates: [ 0.838602390000000, 0.221826850000000, 0.314079695000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 74 coordinates: [ 0.838602390000000, 0.221826850000000, 0.814079695000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 75 coordinates: [ 0.278173150000000, 0.338602390000000, 0.435920305000000 ] mass: 196.966569 reduced_to: 75 - symbol: Au # 76 coordinates: [ 0.278173150000000, 0.338602390000000, 0.935920305000000 ] mass: 196.966569 reduced_to: 75 - symbol: Au # 77 coordinates: [ 0.161397610000000, 0.778173150000000, 0.314079695000000 ] mass: 196.966569 reduced_to: 77 - symbol: Au # 78 coordinates: [ 0.161397610000000, 0.778173150000000, 0.814079695000000 ] mass: 196.966569 reduced_to: 77 - symbol: Au # 79 coordinates: [ 0.721826850000000, 0.661397610000000, 0.435920305000000 ] mass: 196.966569 reduced_to: 79 - symbol: Au # 80 coordinates: [ 0.721826850000000, 0.661397610000000, 0.935920305000000 ] mass: 196.966569 reduced_to: 79 - 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