# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/664b81ec-daa7-4f06-93a8-6841c0ef1433/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 SmIO / P4/nmm (129) / materials id 754217](https://mdr.nims.go.jp/datasets/c772d568-50b7-4cea-86c3-7a4d9526f76e) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.979224460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.979224460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.288878159999999 ] # c points: - symbol: Sm # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.122150750000000 ] mass: 150.360000 - symbol: Sm # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.877849250000000 ] mass: 150.360000 - symbol: I # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.676551670000000 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.323448330000000 ] mass: 126.904470 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.251305250571364, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.251305250571364, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.107655626737169 ] # c*unit_cell: lattice: - [ 3.979224460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.979224460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.288878159999999 ] # c points: - symbol: Sm # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.122150750000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.877849250000000 ] mass: 150.360000 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.676551670000000 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.323448330000000 ] mass: 126.904470 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 6supercell: lattice: - [ 11.937673380000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.937673380000000, 0.000000000000000 ] # b - 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