# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f27c0872-6abc-4c5e-9ac1-d8bbf486b06e/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 LiNb(TeO4)3 / P2 (3) / materials id 849223](https://mdr.nims.go.jp/datasets/c404bca0-856d-4238-8c33-bc3d32d910a2) ## 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" number: 3 Hall_symbol: "P 2y"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.905921060000000, 0.000000000000000, 0.023987220000000 ] # a - [ 0.000000000000000, 8.584924680000000, 0.000000000000000 ] # b - 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symbol: O # 132 coordinates: [ 0.629235570000000, 0.868812350000000, 0.440324315000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 133 coordinates: [ 0.129235570000000, 0.368812350000000, 0.940324315000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 134 coordinates: [ 0.629235570000000, 0.368812350000000, 0.940324315000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 135 coordinates: [ 0.129235570000000, 0.868812350000000, 0.940324315000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 136 coordinates: [ 0.629235570000000, 0.868812350000000, 0.940324315000000 ] mass: 15.999400 reduced_to: 129born_effective_charge:- # 1 (Li) - [ 1.079348090000000, 0.000000000000000, 0.102576950000000 ] - [ 0.000000000000000, 1.202054120000000, 0.000000000000000 ] - [ -0.005233940000000, 0.000000000000000, 1.238339480000000 ]- # 2 (Nb) - [ 4.957770790000000, 0.000000000000000, -0.548141020000000 ] - [ 0.000000000000000, 6.516554390000000, 0.000000000000000 ] - [ 0.588912880000000, 0.000000000000000, 5.712454170000000 ]- # 3 (Te) - 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