# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/13184352-3b2d-4020-88b0-83e59f70536c/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 C(ClF)2 / Fdd2 (43) / materials id 22966](https://mdr.nims.go.jp/datasets/68effad1-7546-474a-ab2c-8803c49e83ab) ## 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: "Fdd2" number: 43 Hall_symbol: "F 2 -2d"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, 2 ]primitive_cell: lattice: - 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symbol: Cl # 9 coordinates: [ 0.527765980000000, 0.343246580000000, 0.898759920000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.343246580000000, 0.527765980000000, 0.230227520000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ -0.096546146940015, 0.064125878874508, 0.186724009560210 ] # a* - [ 0.096546146940015, -0.064125878874508, 0.186724009560210 ] # b* - [ 0.096546146940015, 0.064125878874508, -0.186724009560210 ] # c*unit_cell: lattice: - [ 10.357741160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.594328180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.355497680000000 ] # c points: - symbol: C # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.503351710000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.753351710000000 ] mass: 12.010700 reduced_to: 2 - symbol: C # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.003351710000000 ] mass: 12.010700 reduced_to: 1 - 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