# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ae3574b2-f5a7-401a-bf0b-8373e45a61e8/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 BaTiO3 / P4mm (99) / materials id 5986](https://mdr.nims.go.jp/datasets/0e1c1d3d-17d0-4363-8ca9-e574a137780b) ## 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: "P4mm" number: 99 Hall_symbol: "P 4 -2"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.969673110000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.969673110000000, 0.000000000000000 ] # b - 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symbol: Ba # 135 coordinates: [ 0.833333333333333, 0.833333333333333, 0.671077810000000 ] mass: 137.327000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -5.714956450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.164467780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.925411910000000 ]- # 2 (O) - [ -2.164467780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.714956450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.925411910000000 ]- # 3 (O) - [ -1.998070040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.998070040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.656310590000000 ]- # 4 (Ti) - [ 7.148549610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.148549610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.667789660000000 ]- # 5 (Ba) - [ 2.728944660000000, 0.000000000000000, 0.000000000000000 ] - 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