# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0a846387-f051-4be5-adb8-0a07b8b267f2/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 Ca3Si(ClO2)2 / P2_1/c (14) / materials id 540868](https://mdr.nims.go.jp/datasets/29e49679-304d-4971-8bcd-5733e5be4a87) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.731597470000001, 0.000000000000000, -0.002784600000000 ] # a - [ 0.000000000000000, 6.688477630000000, 0.000000000000000 ] # b - 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symbol: O # 40 coordinates: [ 0.986618850000000, 0.312091380000000, 0.110077850000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.102766273752843, 0.000000000000000, 0.028732907595627 ] # a* - [ 0.000000000000000, 0.149510853638005, 0.000000000000000 ] # b* - [ 0.000027550066002, 0.000000000000000, 0.096281746965784 ] # c*unit_cell: lattice: - [ 9.731597470000001, 0.000000000000000, -0.002784600000000 ] # a - [ 0.000000000000000, 6.688477630000000, 0.000000000000000 ] # b - [ -2.904154730000000, 0.000000000000000, 10.387015620000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.802407830000000, 0.740258360000000, 0.955130440000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.197592170000000, 0.240258360000000, 0.544869560000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.197592170000000, 0.259741640000000, 0.044869560000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.802407830000000, 0.759741640000000, 0.455130440000000 ] mass: 40.078000 reduced_to: 4 - 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