# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/46a997dc-d867-4733-9b66-911ded02b5d5/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 Rb3SbO3 / C2/m (12) / materials id 754047](https://mdr.nims.go.jp/datasets/89705813-2622-44fd-9b54-fd47aba8ec9d) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: O # 96 coordinates: [ 0.925765790000000, 0.637000270000000, 0.848180915000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 97 coordinates: [ 0.425765790000000, 0.362999730000000, 0.348180915000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 98 coordinates: [ 0.925765790000000, 0.362999730000000, 0.348180915000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 99 coordinates: [ 0.425765790000000, 0.362999730000000, 0.848180915000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 100 coordinates: [ 0.925765790000000, 0.362999730000000, 0.848180915000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 101 coordinates: [ 0.074234210000000, 0.637000270000000, 0.151819085000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 102 coordinates: [ 0.574234210000000, 0.637000270000000, 0.151819085000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 103 coordinates: [ 0.074234210000000, 0.637000270000000, 0.651819085000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 104 coordinates: [ 0.574234210000000, 0.637000270000000, 0.651819085000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 105 coordinates: [ 0.074234210000000, 0.362999730000000, 0.151819085000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 106 coordinates: [ 0.574234210000000, 0.362999730000000, 0.151819085000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 107 coordinates: [ 0.074234210000000, 0.362999730000000, 0.651819085000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 108 coordinates: [ 0.574234210000000, 0.362999730000000, 0.651819085000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 109 coordinates: [ 0.268125520000000, 0.500000000000000, 0.379933555000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 110 coordinates: [ 0.768125520000000, 0.500000000000000, 0.379933555000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 111 coordinates: [ 0.268125520000000, 0.500000000000000, 0.879933555000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 112 coordinates: [ 0.768125520000000, 0.500000000000000, 0.879933555000000 ] mass: 15.999400 reduced_to: 85born_effective_charge:- # 1 (Rb) - 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