# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5c353006-cf13-43e9-99b3-e54de4849a20/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 TiSO5 / Pnma (62) / materials id 554944](https://mdr.nims.go.jp/datasets/8b75d4e9-27f0-4343-a96e-5d04b4f16117) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.114007480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.258040860000000, 0.000000000000000 ] # b - 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symbol: O # 94 coordinates: [ 0.126585460000000, 0.990814400000000, 0.431373560000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.126585460000000, 0.490814400000000, 0.931373560000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.126585460000000, 0.990814400000000, 0.931373560000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.373414540000000, 0.240814400000000, 0.181373560000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.373414540000000, 0.740814400000000, 0.181373560000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.373414540000000, 0.240814400000000, 0.681373560000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.373414540000000, 0.740814400000000, 0.681373560000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 101 - 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