# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e5d9fb2f-96ec-4b25-8f20-421d0efbd62f/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 Cs2RbZrOF5 / I4mm (107) / materials id 42022](https://mdr.nims.go.jp/datasets/f2f4d0e4-ba55-4878-8464-c13623670f85) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I4mm" number: 107 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, 1 ]primitive_cell: lattice: - 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symbol: Rb # 9 coordinates: [ 0.499058580000000, 0.499058580000000, 0.000000000000000 ] mass: 85.467800 - symbol: Zr # 10 coordinates: [ 0.983556530000000, 0.983556530000000, 0.000000000000000 ] mass: 91.224000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.149828670016864, 0.104662850126068 ] # a* - [ 0.149828670016864, 0.000000000000000, 0.104662850126068 ] # b* - [ 0.149828670016864, 0.149828670016864, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.674290040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.674290040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.554488520000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.738046130000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.738046130000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.238046130000000 ] mass: 132.905452 reduced_to: 1 - 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