# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ea1115c6-73d6-41be-8da7-2b90d478b386/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 NaCO2 / P2_1/c (14) / materials id 4534](https://mdr.nims.go.jp/datasets/c892d650-7209-4903-ab8b-1e96840e0001) ## 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:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.459350039999999, 0.000000000000000, 0.033855570000000 ] # a - [ 0.000000000000000, 5.263972590000000, 0.000000000000000 ] # b - 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symbol: Na # 143 coordinates: [ 0.600198320000000, 0.685481273333333, 0.355721750000000 ] mass: 22.989769 reduced_to: 136 - symbol: Na # 144 coordinates: [ 0.933531653333333, 0.685481273333333, 0.355721750000000 ] mass: 22.989769 reduced_to: 136born_effective_charge:- # 1 (C) - [ 0.643586140000000, -0.364151220000000, 0.243716450000000 ] - [ -0.364710360000000, 2.149477580000000, 0.448542280000000 ] - [ 0.225066670000000, 0.452384390000000, 1.230700630000000 ]- # 2 (C) - [ 0.643586140000000, 0.364151220000000, 0.243716450000000 ] - [ 0.364710360000000, 2.149477580000000, -0.448542280000000 ] - [ 0.225066670000000, -0.452384390000000, 1.230700630000000 ]- # 3 (C) - [ 0.643586140000000, -0.364151220000000, 0.243716450000000 ] - [ -0.364710360000000, 2.149477580000000, 0.448542280000000 ] - [ 0.225066670000000, 0.452384390000000, 1.230700630000000 ]- # 4 (C) - [ 0.643586140000000, 0.364151220000000, 0.243716450000000 ] - [ 0.364710360000000, 2.149477580000000, -0.448542280000000 ] - [ 0.225066670000000, -0.452384390000000, 1.230700630000000 ]- # 5 (O) - 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