# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4c3040dd-c4ba-4df7-8d9c-8c577f94cba2/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 BaSbF5 / Pbcm (57) / materials id 18099](https://mdr.nims.go.jp/datasets/56c486dc-5fad-491f-8c15-c93106597df2) ## 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: "Pbcm" number: 57 Hall_symbol: "-P 2c 2b"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.696545530000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.305215240000001, 0.000000000000000 ] # b - 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symbol: Ba # 102 coordinates: [ 0.988302210000000, 0.375000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 103 coordinates: [ 0.488302210000000, 0.875000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 104 coordinates: [ 0.988302210000000, 0.875000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 105 coordinates: [ 0.488302210000000, 0.375000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 106 coordinates: [ 0.988302210000000, 0.375000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 107 coordinates: [ 0.488302210000000, 0.875000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 108 coordinates: [ 0.988302210000000, 0.875000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 109 coordinates: [ 0.011697790000000, 0.125000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.511697790000000, 0.125000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.011697790000000, 0.625000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.511697790000000, 0.625000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 109born_effective_charge:- # 1 (F) - [ -1.216412450000000, -0.158040430000000, 0.657344700000000 ] - [ -0.365106580000000, -1.156394660000000, 0.440500280000000 ] - [ 0.747043050000000, 0.264890930000000, -1.470906150000000 ]- # 2 (F) - [ -1.216412450000000, 0.158040430000000, -0.657344700000000 ] - [ 0.365106580000000, -1.156394660000000, 0.440500280000000 ] - [ -0.747043050000000, 0.264890930000000, -1.470906150000000 ]- # 3 (F) - [ -1.216412450000000, 0.158040430000000, 0.657344700000000 ] - [ 0.365106580000000, -1.156394660000000, -0.440500280000000 ] - [ 0.747043050000000, -0.264890930000000, -1.470906150000000 ]- # 4 (F) - 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[ 3.216305710000000, 0.418543510000000, 0.000000000000000 ] - [ 0.525786670000000, 3.133170220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.980449290000000 ]- # 25 (Ba) - [ 2.653005460000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.660199450000000, 0.109202550000000 ] - [ 0.000000000000000, 0.097263590000000, 2.982960740000000 ]- # 26 (Ba) - [ 2.653005460000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.660199450000000, -0.109202550000000 ] - [ 0.000000000000000, -0.097263590000000, 2.982960740000000 ]- # 27 (Ba) - [ 2.653005460000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.660199450000000, 0.109202550000000 ] - [ 0.000000000000000, 0.097263590000000, 2.982960740000000 ]- # 28 (Ba) - [ 2.653005460000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.660199450000000, -0.109202550000000 ] - [ 0.000000000000000, -0.097263590000000, 2.982960740000000 ]dielectric_constant: - [ 2.533584360000000, 0.000000000000000, 0.000000000000000 ] - 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