# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e1e45348-9c3f-49d8-b763-30dcf5a6674e/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 Sn(SeO3)2 / P2_1/c (14) / materials id 555682](https://mdr.nims.go.jp/datasets/ca26d391-dee6-453d-ae74-70c27577094e) ## 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_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.808888740000000, 0.000000000000000, 0.024621820000000 ] # a - [ 0.000000000000000, 8.587123080000000, 0.000000000000000 ] # b - 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symbol: O # 140 coordinates: [ 0.579277530000000, 0.669958310000000, 0.213682145000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 141 coordinates: [ 0.079277530000000, 0.169958310000000, 0.713682145000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 142 coordinates: [ 0.579277530000000, 0.169958310000000, 0.713682145000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 143 coordinates: [ 0.079277530000000, 0.669958310000000, 0.713682145000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 144 coordinates: [ 0.579277530000000, 0.669958310000000, 0.713682145000000 ] mass: 15.999400 reduced_to: 137born_effective_charge:- # 1 (Sn) - [ 5.124537750000000, 0.358139460000000, -0.459394160000000 ] - [ -0.813611160000000, 4.755568530000000, -0.101625940000000 ] - [ 0.801781440000000, 0.125963750000000, 4.191782360000000 ]- # 2 (Sn) - [ 5.124537750000000, -0.358139460000000, -0.459394160000000 ] - [ 0.813611160000000, 4.755568530000000, 0.101625940000000 ] - [ 0.801781440000000, -0.125963750000000, 4.191782360000000 ]- # 3 (Se) - 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