# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/001bf621-61d0-479d-9fad-3c2beb943c04/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 Ca7Si6H4CO23 / Cm (8) / materials id 733443](https://mdr.nims.go.jp/datasets/31d5928e-ccf5-4225-9b06-d2584ab94f59) ## 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: "Cm" number: 8 Hall_symbol: "C -2y"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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[ 0.000000000000000, 15.077195020000000, 0.000000000000000 ] # b - [ -2.857434930000000, 0.000000000000000, 5.954514590000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.502302810000000, 0.500000000000000, 0.542230480000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.309339780000000, 0.365933630000000, 0.000965600000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.309339780000000, 0.634066370000000, 0.000965600000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.011020190000000, 0.750017270000000, 0.513522360000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.011020190000000, 0.249982730000000, 0.513522360000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.729985820000000, 0.353650630000000, 0.021208640000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.729985820000000, 0.646349370000000, 0.021208640000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.002302810000000, 0.000000000000000, 0.542230480000000 ] mass: 40.078000 reduced_to: 1 - 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