# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b9f130a9-830d-4f55-b63f-23c6da02c46f/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 Nd5AgS8 / I-4 (82) / materials id 37449](https://mdr.nims.go.jp/datasets/4259df43-df51-4aaf-9a7a-94895dedddf5) ## 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-4" number: 82 Hall_symbol: "I -4"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 # 27 coordinates: [ 0.570724970000000, 0.178938010000000, 0.456325820000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 28 coordinates: [ 0.679865050000000, 0.579095750000000, 0.187074950000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 16.799118920000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.799118920000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.510712750000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - 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symbol: S # 105 coordinates: [ 0.285362485000000, 0.089469005000000, 0.456325820000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 106 coordinates: [ 0.785362485000000, 0.089469005000000, 0.456325820000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 107 coordinates: [ 0.285362485000000, 0.589469005000000, 0.456325820000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 108 coordinates: [ 0.785362485000000, 0.589469005000000, 0.456325820000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 109 coordinates: [ 0.339932525000000, 0.289547875000000, 0.187074950000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 110 coordinates: [ 0.839932525000000, 0.289547875000000, 0.187074950000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 111 coordinates: [ 0.339932525000000, 0.789547875000000, 0.187074950000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 112 coordinates: [ 0.839932525000000, 0.789547875000000, 0.187074950000000 ] mass: 32.065000 reduced_to: 77born_effective_charge:- # 1 (Ag) - 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