# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cc216500-0ce3-4e4f-b6f1-952afff0b5f1/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 Tl2Au4S3 / Pmmn (59) / materials id 29898](https://mdr.nims.go.jp/datasets/14cfa2c2-3548-42d0-ae6b-dfc97fb721c2) ## 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: "Pmmn" number: 59 Hall_symbol: "P 2 2ab -1ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 7.438866550000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.773515150000000, 0.000000000000000 ] # b - 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[ 0.134429081806824, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.084936400663654, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.212563834566890 ] # c*unit_cell: lattice: - [ 7.438866550000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.773515150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.704469140000000 ] # c points: - symbol: S # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166724730000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.500000000000000, 0.184401280000000, 0.751327160000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.500000000000000, 0.815598720000000, 0.751327160000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.000000000000000, 0.684401280000000, 0.248672840000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833275270000000 ] mass: 32.065000 reduced_to: 5 - 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symbol: Tl # 15 coordinates: [ 0.777907980000000, 0.500000000000000, 0.725424550000000 ] mass: 204.383300 reduced_to: 15 - symbol: Tl # 16 coordinates: [ 0.222092020000000, 0.500000000000000, 0.725424550000000 ] mass: 204.383300 reduced_to: 16 - symbol: Tl # 17 coordinates: [ 0.722092020000000, 0.000000000000000, 0.274575450000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 18 coordinates: [ 0.277907980000000, 0.000000000000000, 0.274575450000000 ] mass: 204.383300 reduced_to: 18supercell: lattice: - [ 14.877733100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.773515150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.113407419999998 ] # c points: - symbol: S # 1 coordinates: [ 0.250000000000000, 0.500000000000000, 0.055574910000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.750000000000000, 0.500000000000000, 0.055574910000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.388908243333333 ] mass: 32.065000 reduced_to: 1 - 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symbol: Au # 40 coordinates: [ 0.625000000000000, 0.750000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 41 coordinates: [ 0.125000000000000, 0.750000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 42 coordinates: [ 0.625000000000000, 0.750000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 43 coordinates: [ 0.375000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 43 - symbol: Au # 44 coordinates: [ 0.875000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 43 - symbol: Au # 45 coordinates: [ 0.375000000000000, 0.750000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 43 - symbol: Au # 46 coordinates: [ 0.875000000000000, 0.750000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 43 - symbol: Au # 47 coordinates: [ 0.375000000000000, 0.750000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 43 - symbol: Au # 48 coordinates: [ 0.875000000000000, 0.750000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 43 - symbol: Au # 49 coordinates: [ 0.375000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 50 coordinates: [ 0.875000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 51 coordinates: [ 0.375000000000000, 0.250000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 52 coordinates: [ 0.875000000000000, 0.250000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 53 coordinates: [ 0.375000000000000, 0.250000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 54 coordinates: [ 0.875000000000000, 0.250000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 55 coordinates: [ 0.000000000000000, 0.163026400000000, 0.186924610000000 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 56 coordinates: [ 0.500000000000000, 0.163026400000000, 0.186924610000000 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 57 coordinates: [ 0.000000000000000, 0.163026400000000, 0.520257943333333 ] mass: 196.966569 reduced_to: 55 - 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