# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a6181f36-8091-40d6-818b-53d9fd5f53de/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 BaGeO3 / P2_12_12_1 (19) / materials id 13863](https://mdr.nims.go.jp/datasets/779fb208-f12b-4bcf-ae91-032dfcafcb81) ## 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_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.590797719999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.730418020000000, 0.000000000000000 ] # b - 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symbol: Ba # 99 coordinates: [ 0.758229670000000, 0.159979060000000, 0.861217070000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.091563003333333, 0.659979060000000, 0.861217070000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.424896336666667, 0.659979060000000, 0.861217070000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.758229670000000, 0.659979060000000, 0.861217070000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.258229670000000, 0.090020940000000, 0.138782930000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 104 coordinates: [ 0.591563003333333, 0.090020940000000, 0.138782930000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 105 coordinates: [ 0.924896336666667, 0.090020940000000, 0.138782930000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 106 coordinates: [ 0.258229670000000, 0.590020940000000, 0.138782930000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 107 coordinates: [ 0.591563003333333, 0.590020940000000, 0.138782930000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 108 coordinates: [ 0.924896336666667, 0.590020940000000, 0.138782930000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 109 coordinates: [ 0.241770330000000, 0.409979060000000, 0.638782930000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.575103663333333, 0.409979060000000, 0.638782930000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.908436996666667, 0.409979060000000, 0.638782930000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.241770330000000, 0.909979060000000, 0.638782930000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 113 coordinates: [ 0.575103663333333, 0.909979060000000, 0.638782930000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 114 coordinates: [ 0.908436996666667, 0.909979060000000, 0.638782930000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 115 coordinates: [ 0.075103663333333, 0.340020940000000, 0.361217070000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 116 coordinates: [ 0.408436996666667, 0.340020940000000, 0.361217070000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 117 coordinates: [ 0.741770330000000, 0.340020940000000, 0.361217070000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 118 coordinates: [ 0.075103663333333, 0.840020940000000, 0.361217070000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 119 coordinates: [ 0.408436996666667, 0.840020940000000, 0.361217070000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 120 coordinates: [ 0.741770330000000, 0.840020940000000, 0.361217070000000 ] mass: 137.327000 reduced_to: 115born_effective_charge:- # 1 (O) - [ -1.896402710000000, 0.135754370000000, 0.017775930000000 ] - [ 0.170851210000000, -2.272628690000000, 0.087046830000000 ] - [ -0.071717990000000, 0.158923610000000, -1.522177880000000 ]- # 2 (O) - [ -1.896402710000000, -0.135754370000000, -0.017775930000000 ] - [ -0.170851210000000, -2.272628690000000, 0.087046830000000 ] - [ 0.071717990000000, 0.158923610000000, -1.522177880000001 ]- # 3 (O) - 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