# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e40ccb05-a3ac-4b31-ad95-48abded31f06/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 Yb(NdS2)2 / I-42d (122) / materials id 675244](https://mdr.nims.go.jp/datasets/645198d4-e954-4a3b-971a-762def21f564) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: S # 105 coordinates: [ 0.462519070000000, 0.161459525000000, 0.950614180000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 106 coordinates: [ 0.962519070000000, 0.161459525000000, 0.950614180000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 107 coordinates: [ 0.462519070000000, 0.661459525000000, 0.950614180000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 108 coordinates: [ 0.962519070000000, 0.661459525000000, 0.950614180000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 109 coordinates: [ 0.411459525000000, 0.287480930000000, 0.549385820000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 110 coordinates: [ 0.911459525000000, 0.287480930000000, 0.549385820000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 111 coordinates: [ 0.411459525000000, 0.787480930000000, 0.549385820000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 112 coordinates: [ 0.911459525000000, 0.787480930000000, 0.549385820000000 ] mass: 32.065000 reduced_to: 77born_effective_charge:- # 1 (Yb) - 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