# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/acc6a93f-96e1-494d-a426-1b65f5265396/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 Cs2Ba2(CO3)3 / I2_13 (199) / materials id 558539](https://mdr.nims.go.jp/datasets/7fb6185c-d033-4409-949d-54ed2eaa3582) ## 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: "I2_13" number: 199 Hall_symbol: "I 2b 2c 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -5.153464040000000, 5.153464040000000, 5.153464040000000 ] # a - [ 5.153464040000000, -5.153464040000000, 5.153464040000000 ] # b - [ 5.153464040000000, 5.153464040000000, -5.153464040000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.121615940000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.378384060000000, 0.378384060000000, 0.378384060000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.121615940000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.121615940000000, 0.500000000000000 ] mass: 132.905452 - symbol: Ba # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.578661000000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.000000000000000, 0.578661000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.578661000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.921339000000000, 0.921339000000000, 0.921339000000000 ] mass: 137.327000 - symbol: C # 9 coordinates: [ 0.839453340000000, 0.250000000000000, 0.089453340000000 ] mass: 12.010700 - symbol: C # 10 coordinates: [ 0.410546660000000, 0.660546660000000, 0.750000000000000 ] mass: 12.010700 - symbol: C # 11 coordinates: [ 0.250000000000000, 0.089453340000000, 0.839453340000000 ] mass: 12.010700 - symbol: C # 12 coordinates: [ 0.089453340000000, 0.839453340000000, 0.250000000000000 ] mass: 12.010700 - symbol: C # 13 coordinates: [ 0.660546660000000, 0.750000000000000, 0.410546660000000 ] mass: 12.010700 - symbol: C # 14 coordinates: [ 0.750000000000000, 0.410546660000000, 0.660546660000000 ] mass: 12.010700 - symbol: O # 15 coordinates: [ 0.533716460000000, 0.750000000000000, 0.283716460000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.250000000000000, 0.216283540000000, 0.966283540000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.134705240000000, 0.756230640000000, 0.335891960000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.878474600000000, 0.579661320000000, 0.743769360000000 ] mass: 15.999400 - 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