# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/89ac258d-2319-4b5c-8b55-820824f669ad/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 Ca5BC4Cl3 / Cmcm (63) / materials id 781865](https://mdr.nims.go.jp/datasets/dde857b2-ed78-4aa0-b21d-69d7107f5898) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Ca # 9 coordinates: [ 0.157890680000000, 0.842109320000000, 0.250000000000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.052989630000000, 0.947010370000000, 0.640042540000000 ] mass: 40.078000 - symbol: B # 11 coordinates: [ 0.534962240000000, 0.465037760000000, 0.250000000000000 ] mass: 10.811000 - symbol: B # 12 coordinates: [ 0.465037760000000, 0.534962240000000, 0.750000000000000 ] mass: 10.811000 - symbol: C # 13 coordinates: [ 0.958279380000000, 0.041720620000000, 0.513724870000000 ] mass: 12.010700 - symbol: C # 14 coordinates: [ 0.958279380000000, 0.041720620000000, 0.986275130000000 ] mass: 12.010700 - symbol: C # 15 coordinates: [ 0.041720620000000, 0.958279380000000, 0.013724870000000 ] mass: 12.010700 - symbol: C # 16 coordinates: [ 0.041720620000000, 0.958279380000000, 0.486275130000000 ] mass: 12.010700 - symbol: C # 17 coordinates: [ 0.552611970000000, 0.447388030000000, 0.172806220000000 ] mass: 12.010700 - symbol: C # 18 coordinates: [ 0.552611970000000, 0.447388030000000, 0.327193780000000 ] mass: 12.010700 - 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