# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a8718341-2d2c-4dad-8369-4205ee4920fe/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 IO2 / P2_1/c (14) / materials id 23170](https://mdr.nims.go.jp/datasets/1e8967ea-e275-4525-a11d-be7fecaa9991) ## 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, 1 ]primitive_cell: lattice: - [ 7.619980850000000, 0.000000000000000, 0.004964380000000 ] # a - [ 0.000000000000000, 6.762957150000000, 0.000000000000000 ] # b - 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symbol: I # 84 coordinates: [ 0.662471050000000, 0.870950805000000, 0.143701220000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.337528950000000, 0.120950805000000, 0.356298780000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.837528950000000, 0.120950805000000, 0.356298780000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.337528950000000, 0.620950805000000, 0.356298780000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.837528950000000, 0.620950805000000, 0.356298780000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.337528950000000, 0.129049195000000, 0.856298780000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.837528950000000, 0.129049195000000, 0.856298780000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.337528950000000, 0.629049195000000, 0.856298780000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.837528950000000, 0.629049195000000, 0.856298780000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.162471050000000, 0.379049195000000, 0.643701220000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 94 coordinates: [ 0.662471050000000, 0.379049195000000, 0.643701220000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 95 coordinates: [ 0.162471050000000, 0.879049195000000, 0.643701220000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 96 coordinates: [ 0.662471050000000, 0.879049195000000, 0.643701220000000 ] mass: 126.904470 reduced_to: 93born_effective_charge:- # 1 (O) - [ -2.190100310000000, 0.166562260000000, -0.007604030000000 ] - [ -0.039555930000000, -1.316067000000000, -0.799478180000000 ] - [ -0.615420870000000, -0.357636690000000, -2.870549540000000 ]- # 2 (O) - [ -2.190100310000000, -0.166562260000000, -0.007604030000000 ] - [ 0.039555930000000, -1.316067000000000, 0.799478180000000 ] - [ -0.615420870000000, 0.357636690000000, -2.870549540000000 ]- # 3 (O) - [ -2.190100310000000, 0.166562260000000, -0.007604030000000 ] - [ -0.039555930000000, -1.316067000000000, -0.799478180000000 ] - 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