# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ea57e02a-1f5f-4f52-8b4c-28c598641383/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 InAg(PS3)2 / P-31c (163) / materials id 22661](https://mdr.nims.go.jp/datasets/2473623f-8d88-48b4-9b40-0c668e91f617) ## 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: "P-31c" number: 163 Hall_symbol: "-P 3 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.133973490000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.066986740000000, 5.312176880000000, 0.000000000000000 ] # b - 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symbol: Ag # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: In # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 77 - symbol: In # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 77 - symbol: In # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 77 - symbol: In # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 77born_effective_charge:- # 1 (P) - 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