# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9bfefd9f-cf2b-48da-b1ea-e3e40cbeb768/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 NaHg2IO2 / P6_222 (180) / materials id 23110](https://mdr.nims.go.jp/datasets/3ed7fe8c-b1b1-485c-9605-848c209951f7) ## 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: "P6_222" number: 180 Hall_symbol: "P 62 2c (0 0 1)"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.671355140000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.335677570000000, 5.777563030000000, 0.000000000000000 ] # b - 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symbol: Hg # 144 coordinates: [ 0.750000000000000, 0.750000000000000, 0.751148300000000 ] mass: 200.590000 reduced_to: 137born_effective_charge:- # 1 (O) - [ -1.941020630000000, -0.455600510000000, -0.007595660000000 ] - [ -0.455600510000000, -2.467102790000000, -0.013156060000000 ] - [ -0.204774250000000, -0.354679400000000, -1.151542670000000 ]- # 2 (O) - [ -2.730143865637146, -0.000000002432774, -0.015191312175866 ] - [ -0.000000002605015, -1.677979554362854, 0.000000004517266 ] - [ -0.409548495540961, 0.000000002574428, -1.151542670000000 ]- # 3 (O) - [ -1.941020634362854, 0.455600512691135, 0.007595652175866 ] - [ 0.455600512346654, -2.467102785637147, -0.013156064517266 ] - [ 0.204774245540961, -0.354679402574427, -1.151542670000000 ]- # 4 (O) - [ -1.941020634362854, 0.455600512691135, -0.007595652175866 ] - [ 0.455600512346654, -2.467102785637147, 0.013156064517266 ] - [ -0.204774245540961, 0.354679402574427, -1.151542670000000 ]- # 5 (O) - [ -1.941020630000000, -0.455600510000000, 0.007595660000000 ] - 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