# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b50f7f8f-a376-421e-88b1-d93cc033430c/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 Ca9B2(CCl2)4 / Cmcm (63) / materials id 569892](https://mdr.nims.go.jp/datasets/d4cee443-2964-4525-9b17-c0ed6b021ec3) ## 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: "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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Ca # 9 coordinates: [ 0.564484970000000, 0.807422750000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.342732430000000, 0.657267570000000, 0.091177710000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.342732430000000, 0.657267570000000, 0.408822290000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.878781210000000, 0.121218790000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 13 coordinates: [ 0.029471570000000, 0.330973350000000, 0.050556900000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.669026650000000, 0.970528430000000, 0.050556900000000 ] mass: 40.078000 - symbol: Ca # 15 coordinates: [ 0.330973350000000, 0.029471570000000, 0.550556900000000 ] mass: 40.078000 - symbol: Ca # 16 coordinates: [ 0.669026650000000, 0.970528430000000, 0.449443100000000 ] mass: 40.078000 - symbol: Ca # 17 coordinates: [ 0.807422750000000, 0.564484970000000, 0.250000000000000 ] mass: 40.078000 - symbol: Ca # 18 coordinates: [ 0.970528430000000, 0.669026650000000, 0.949443100000000 ] mass: 40.078000 - 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