# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e6ee8a8e-6dc2-4ae3-a153-88d4ef9234a3/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 Cd(InSe2)2 / Fd-3m (227) / materials id 22587](https://mdr.nims.go.jp/datasets/da98cb2c-ffa7-404c-97ce-026917abd21f) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Fd-3m" number: 227 Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Cd # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: In # 11 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 114.818000 - symbol: In # 12 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 114.818000 - symbol: In # 13 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 114.818000 - symbol: In # 14 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 114.818000 reciprocal_lattice: # without 2pi - [ -0.087988915656183, 0.087988915656183, 0.087988915656183 ] # a* - [ 0.087988915656183, -0.087988915656183, 0.087988915656183 ] # b* - [ 0.087988915656183, 0.087988915656183, -0.087988915656183 ] # c*unit_cell: lattice: - [ 11.365067890000001, -0.000000000000000, -0.000000000000000 ] # a - [ -0.000000000000000, 11.365067890000001, -0.000000000000000 ] # b - 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