# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/89e5af2f-9c00-4122-9977-d595da4ca6ba/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(SmS2)2 / I-42d (122) / materials id 675677](https://mdr.nims.go.jp/datasets/b3b81016-6e86-4cc8-a409-9c968562f00f) ## 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 # 96 coordinates: [ 0.838294655000000, 0.962565970000000, 0.551165970000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 97 coordinates: [ 0.338294655000000, 0.287434030000000, 0.698834030000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 98 coordinates: [ 0.838294655000000, 0.287434030000000, 0.698834030000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 99 coordinates: [ 0.338294655000000, 0.787434030000000, 0.698834030000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 100 coordinates: [ 0.838294655000000, 0.787434030000000, 0.698834030000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 101 coordinates: [ 0.462565970000000, 0.088294655000000, 0.801165970000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 102 coordinates: [ 0.962565970000000, 0.088294655000000, 0.801165970000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 103 coordinates: [ 0.462565970000000, 0.588294655000000, 0.801165970000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 104 coordinates: [ 0.962565970000000, 0.588294655000000, 0.801165970000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 105 coordinates: [ 0.161705345000000, 0.212565970000000, 0.698834030000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 106 coordinates: [ 0.661705345000000, 0.212565970000000, 0.698834030000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 107 coordinates: [ 0.161705345000000, 0.712565970000000, 0.698834030000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 108 coordinates: [ 0.661705345000000, 0.712565970000000, 0.698834030000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 109 coordinates: [ 0.212565970000000, 0.411705345000000, 0.948834030000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 110 coordinates: [ 0.712565970000000, 0.411705345000000, 0.948834030000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 111 coordinates: [ 0.212565970000000, 0.911705345000000, 0.948834030000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 112 coordinates: [ 0.712565970000000, 0.911705345000000, 0.948834030000000 ] mass: 32.065000 reduced_to: 77born_effective_charge:- # 1 (Yb) - 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