# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/757f163c-ca40-4a89-8bc6-d0f990433842/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 ZrO2 / Pbca (61) / materials id 776404](https://mdr.nims.go.jp/datasets/bd6d5fc2-92f9-40ff-adbb-b1dc893b6333) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.194422040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.296168180000000, 0.000000000000000 ] # b - 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symbol: O # 84 coordinates: [ 0.874196000000000, 0.705432630000000, 0.775575980000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.375804000000000, 0.455432630000000, 0.775575980000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.875804000000000, 0.455432630000000, 0.775575980000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.375804000000000, 0.955432630000000, 0.775575980000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.875804000000000, 0.955432630000000, 0.775575980000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.084406785000000, 0.166415990000000, 0.967186900000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.584406785000000, 0.166415990000000, 0.967186900000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.084406785000000, 0.666415990000000, 0.967186900000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.584406785000000, 0.666415990000000, 0.967186900000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.165593215000000, 0.416415990000000, 0.967186900000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.665593215000000, 0.416415990000000, 0.967186900000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.165593215000000, 0.916415990000000, 0.967186900000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.665593215000000, 0.916415990000000, 0.967186900000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Zr) - [ 5.461838270000000, -0.418812470000000, -0.150685350000000 ] - [ -0.407135420000000, 4.937534970000000, -0.006218360000000 ] - [ -0.343536740000000, -0.067416880000000, 5.619031110000000 ]- # 2 (Zr) - [ 5.461838270000000, 0.418812470000000, 0.150685350000000 ] - [ 0.407135420000000, 4.937534970000000, -0.006218360000000 ] - [ 0.343536740000000, -0.067416880000000, 5.619031110000000 ]- # 3 (Zr) - [ 5.461838270000000, 0.418812470000000, -0.150685350000000 ] - [ 0.407135420000000, 4.937534970000000, 0.006218360000000 ] - 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