# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7c7cbebe-159b-42d3-8a9a-56c533cc818c/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 AuClO / R-3 (148) / materials id 27265](https://mdr.nims.go.jp/datasets/aa8bc5aa-5da6-495b-961a-cd78047b770d) ## 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: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ 0.073332363506479, 0.042338459664445, 0.155945787293446 ] # a* - [ -0.073332363382288, 0.042338459850732, 0.155945787293446 ] # b* - [ -0.000000000124191, -0.084676919515177, 0.155945787293446 ] # c*unit_cell: lattice: - [ 13.636543990000000, -0.000000020000000, 0.000000000000000 ] # a - [ -6.818271980000000, 11.809593530000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.412484860000000 ] # c points: - symbol: O # 1 coordinates: [ 0.240964020000000, 0.322295780000000, 0.451042670000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.344370880000000, 0.252001560000000, 0.784376010000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.414665110000000, 0.425702650000000, 0.117709340000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.425702650000000, 0.011037550000000, 0.882290660000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.322295780000000, 0.081331770000000, 0.548957330000000 ] mass: 15.999400 reduced_to: 5 - 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symbol: Au # 42 coordinates: [ 0.410672130000000, 0.940882650000000, 0.174317880000000 ] mass: 196.966569 reduced_to: 42 - symbol: Au # 43 coordinates: [ 0.940882650000000, 0.530210520000000, 0.825682120000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 44 coordinates: [ 0.136456150000000, 0.744005460000000, 0.159015460000000 ] mass: 196.966569 reduced_to: 38 - symbol: Au # 45 coordinates: [ 0.922661210000000, 0.725784020000000, 0.492348790000000 ] mass: 196.966569 reduced_to: 39 - symbol: Au # 46 coordinates: [ 0.059117350000000, 0.469789480000000, 0.174317880000000 ] mass: 196.966569 reduced_to: 40 - symbol: Au # 47 coordinates: [ 0.863543850000000, 0.255994540000000, 0.840984540000000 ] mass: 196.966569 reduced_to: 41 - symbol: Au # 48 coordinates: [ 0.077338790000000, 0.274215980000000, 0.507651210000000 ] mass: 196.966569 reduced_to: 42 - symbol: Au # 49 coordinates: [ 0.607549310000000, 0.863543850000000, 0.159015460000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 50 coordinates: [ 0.803122810000000, 0.077338790000000, 0.492348790000000 ] mass: 196.966569 reduced_to: 38 - 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symbol: Cl # 67 coordinates: [ 0.598806540000000, 0.150672660000000, 0.264631530000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 68 coordinates: [ 0.598806540000000, 0.150672660000000, 0.764631530000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 69 coordinates: [ 0.885199450000000, 0.067860130000000, 0.097964865000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 70 coordinates: [ 0.885199450000000, 0.067860130000000, 0.597964865000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 71 coordinates: [ 0.515994010000000, 0.781467210000000, 0.431298200000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 72 coordinates: [ 0.515994010000000, 0.781467210000000, 0.931298200000000 ] mass: 35.453000 reduced_to: 47 - symbol: Au # 73 coordinates: [ 0.274215980000000, 0.196877190000000, 0.246174395000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 74 coordinates: [ 0.274215980000000, 0.196877190000000, 0.746174395000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 75 coordinates: [ 0.469789480000000, 0.410672130000000, 0.412841060000000 ] mass: 196.966569 reduced_to: 75 - 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