# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7b7ff796-bb1a-44be-a052-195f62e5dc3b/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 Bi2(PbS2)3 / C2/m (12) / materials id 629690](https://mdr.nims.go.jp/datasets/7eb611e1-00fd-4224-ac16-83c1ca46ca71) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Pb # 9 coordinates: [ 0.863874570000000, 0.863874570000000, 0.544894780000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.671265280000000, 0.671265280000000, 0.264773700000000 ] mass: 207.200000 - symbol: S # 11 coordinates: [ 0.685913220000000, 0.685913220000000, 0.750578270000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.233700900000000, 0.233700900000000, 0.600254930000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.227415110000000, 0.227415110000000, 0.918808260000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.066040690000000, 0.066040690000000, 0.165631490000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.314086780000000, 0.314086780000000, 0.249421730000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.772584890000000, 0.772584890000000, 0.081191740000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.766299100000000, 0.766299100000000, 0.399745070000000 ] mass: 32.065000 - 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symbol: Pb # 45 coordinates: [ 0.923280400000000, 0.833333333333333, 0.137163930000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 46 coordinates: [ 0.576719600000000, 0.000000000000000, 0.862836070000000 ] mass: 207.200000 reduced_to: 28 - symbol: Pb # 47 coordinates: [ 0.576719600000000, 0.333333333333333, 0.862836070000000 ] mass: 207.200000 reduced_to: 28 - symbol: Pb # 48 coordinates: [ 0.576719600000000, 0.666666666666667, 0.862836070000000 ] mass: 207.200000 reduced_to: 28 - symbol: Pb # 49 coordinates: [ 0.636125430000000, 0.166666666666667, 0.455105220000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 50 coordinates: [ 0.636125430000000, 0.500000000000000, 0.455105220000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 51 coordinates: [ 0.636125430000000, 0.833333333333333, 0.455105220000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 52 coordinates: [ 0.828734720000000, 0.166666666666667, 0.735226300000000 ] mass: 207.200000 reduced_to: 34 - symbol: Pb # 53 coordinates: [ 0.828734720000000, 0.500000000000000, 0.735226300000000 ] mass: 207.200000 reduced_to: 34 - 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