# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/43522b17-778b-405e-9952-a46e8c4c6097/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 ErTa3O9 / P2_1/m (11) / materials id 756598](https://mdr.nims.go.jp/datasets/cf1e2ee6-aa1a-422c-b046-a665c7d7c6fc) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.199733460000000, 0.000000000000000, -0.003111320000000 ] # a - [ 0.000000000000000, 7.415650680000000, 0.000000000000000 ] # b - 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symbol: O # 89 coordinates: [ 0.372305430000000, 0.272533570000000, 0.033301950000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.872305430000000, 0.272533570000000, 0.033301950000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.372305430000000, 0.772533570000000, 0.033301950000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.872305430000000, 0.772533570000000, 0.033301950000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.428567745000000, 0.466106750000000, 0.717478470000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.928567745000000, 0.466106750000000, 0.717478470000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.428567745000000, 0.966106750000000, 0.717478470000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.928567745000000, 0.966106750000000, 0.717478470000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.428567745000000, 0.283893250000000, 0.717478470000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.928567745000000, 0.283893250000000, 0.717478470000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.428567745000000, 0.783893250000000, 0.717478470000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.928567745000000, 0.783893250000000, 0.717478470000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.447777920000000, 0.125000000000000, 0.523475920000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.947777920000000, 0.125000000000000, 0.523475920000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.447777920000000, 0.625000000000000, 0.523475920000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.947777920000000, 0.625000000000000, 0.523475920000000 ] mass: 15.999400 reduced_to: 101born_effective_charge:- # 1 (Er) - [ 4.904174140000000, 0.000000000000000, 0.515338220000000 ] - [ 0.000000000000000, 3.836916190000000, 0.000000000000000 ] - 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