# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ebd3e5f7-0721-4bfb-bcb6-3c29648d1be8/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 Na4IrO4 / I4/m (87) / materials id 28698](https://mdr.nims.go.jp/datasets/87c009d9-3096-4abd-99b7-2f19febd8876) ## 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/m" number: 87 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, 2 ]primitive_cell: lattice: - 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symbol: Na # 111 coordinates: [ 0.150213655000000, 0.544531195000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 112 coordinates: [ 0.650213655000000, 0.544531195000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 113 coordinates: [ 0.205468805000000, 0.400213655000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 114 coordinates: [ 0.705468805000000, 0.400213655000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 115 coordinates: [ 0.205468805000000, 0.900213655000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 116 coordinates: [ 0.705468805000000, 0.900213655000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 117 coordinates: [ 0.205468805000000, 0.400213655000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 118 coordinates: [ 0.705468805000000, 0.400213655000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 119 coordinates: [ 0.205468805000000, 0.900213655000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 120 coordinates: [ 0.705468805000000, 0.900213655000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 121 coordinates: [ 0.294531195000000, 0.099786345000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 122 coordinates: [ 0.794531195000000, 0.099786345000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 123 coordinates: [ 0.294531195000000, 0.599786345000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 124 coordinates: [ 0.794531195000000, 0.599786345000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 125 coordinates: [ 0.294531195000000, 0.099786345000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 126 coordinates: [ 0.794531195000000, 0.099786345000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 127 coordinates: [ 0.294531195000000, 0.599786345000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 128 coordinates: [ 0.794531195000000, 0.599786345000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 89 - 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