# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7a61e485-d074-41f3-b988-bd80b868258f/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 Rb2Pd(IBr2)2 / I4/mmm (139) / materials id 567948](https://mdr.nims.go.jp/datasets/0927f431-3d0b-43d8-8e4c-113166a400c8) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"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, 2 ]primitive_cell: lattice: - 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symbol: Br # 9 coordinates: [ 0.208767600000000, 0.791232400000000, 0.000000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.121318457060314, 0.112523935261645 ] # a* - [ 0.121318457060314, 0.000000000000000, 0.112523935261645 ] # b* - [ 0.121318457060314, 0.121318457060314, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.242768860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.242768860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.886998110000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 2 - 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