# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3d0844ab-6b21-4702-a7fb-a141823aa366/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 CsSmHgSe3 / Cmcm (63) / materials id 7212](https://mdr.nims.go.jp/datasets/acb5f36b-504d-4c4c-9826-0b8348445129) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Sm # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 - symbol: Sm # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 - symbol: Hg # 11 coordinates: [ 0.541903970000000, 0.458096030000000, 0.750000000000000 ] mass: 200.590000 - symbol: Hg # 12 coordinates: [ 0.458096030000000, 0.541903970000000, 0.250000000000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.234068358929251, -0.063199059810339, 0.000000000000000 ] # a* - [ 0.234068358929251, 0.063199059810339, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.090482549507905 ] # c*unit_cell: lattice: - [ 4.272256210000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.823020200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.051854810000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.500000000000000, 0.435075580000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 1 - 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