# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c2828e7a-3705-4b79-ad93-9d7ccca0e3fe/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 DyTlS2 / R-3m (166) / materials id 31166](https://mdr.nims.go.jp/datasets/18e8be04-961b-42ca-9905-9a1c410c74f4) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.000000000000000, 0.000000000000000, 22.091361830000000 ] # c points: - symbol: S # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.266094520000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.067238810000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.599427850000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.400572150000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.932761190000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.733905480000000 ] mass: 32.065000 reduced_to: 2 - symbol: Dy # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 162.500000 reduced_to: 7 - 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symbol: Tl # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 204.383300 reduced_to: 82born_effective_charge:- # 1 (S) - [ -3.018576650000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -3.018576650000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.999123550000000 ]- # 2 (S) - [ -3.018576650000001, 0.000000000000000, -0.000000000000000 ] - 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