# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/742a1972-110e-4db0-a466-871fb78b9c19/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 SmF3 / Pnma (62) / materials id 7384](https://mdr.nims.go.jp/datasets/7d8628fa-81bb-49ea-aaef-c87eb59036d3) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.599457360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.992328390000000, 0.000000000000000 ] # b - 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symbol: Sm # 115 coordinates: [ 0.315771240000000, 0.875000000000000, 0.283052490000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 116 coordinates: [ 0.815771240000000, 0.875000000000000, 0.283052490000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 117 coordinates: [ 0.315771240000000, 0.375000000000000, 0.783052490000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 118 coordinates: [ 0.815771240000000, 0.375000000000000, 0.783052490000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 119 coordinates: [ 0.315771240000000, 0.875000000000000, 0.783052490000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 120 coordinates: [ 0.815771240000000, 0.875000000000000, 0.783052490000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 121 coordinates: [ 0.434228760000000, 0.125000000000000, 0.033052490000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 122 coordinates: [ 0.934228760000000, 0.125000000000000, 0.033052490000000 ] mass: 150.360000 reduced_to: 121 - 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