# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/09239952-cf97-4ecd-8f92-2d43aa8e9ad1/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 KGeAuS3 / P2_1/c (14) / materials id 554859](https://mdr.nims.go.jp/datasets/cd5ee0e1-3b73-47eb-8c2a-1a1df19aa579) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.584553980000001, 0.000000000000000, 0.072214040000000 ] # a - [ 0.000000000000000, 11.042130770000000, 0.000000000000000 ] # b - 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symbol: Au # 38 coordinates: [ 0.507928710000000, 0.582811050000000, 0.680365110000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 39 coordinates: [ 0.493156045000000, 0.090029610000000, 0.355970300000000 ] mass: 196.966569 reduced_to: 39 - symbol: Au # 40 coordinates: [ 0.993156045000000, 0.090029610000000, 0.355970300000000 ] mass: 196.966569 reduced_to: 39 - symbol: Au # 41 coordinates: [ 0.006843955000000, 0.590029610000000, 0.144029700000000 ] mass: 196.966569 reduced_to: 41 - symbol: Au # 42 coordinates: [ 0.506843955000000, 0.590029610000000, 0.144029700000000 ] mass: 196.966569 reduced_to: 41 - symbol: Au # 43 coordinates: [ 0.007928710000000, 0.917188950000000, 0.180365110000000 ] mass: 196.966569 reduced_to: 43 - symbol: Au # 44 coordinates: [ 0.507928710000000, 0.917188950000000, 0.180365110000000 ] mass: 196.966569 reduced_to: 43 - symbol: Au # 45 coordinates: [ 0.493156045000000, 0.409970390000000, 0.855970300000000 ] mass: 196.966569 reduced_to: 45 - symbol: Au # 46 coordinates: [ 0.993156045000000, 0.409970390000000, 0.855970300000000 ] mass: 196.966569 reduced_to: 45 - 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