# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1757d1b7-4de0-491e-bbda-8c6fbbe5b6d0/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 Na4Zr2Ti(CO4)4 / C2/c (15) / materials id 560843](https://mdr.nims.go.jp/datasets/53703ff7-d562-47ff-a9e0-c022257cdf76) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"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: - [ 5.096764155000000, -3.312463540000000, -0.004492810000000 ] # a - [ 5.096764155000000, 3.312463540000000, -0.004492810000000 ] # b - [ -1.290570620000000, 0.000000000000000, 17.928017220000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.338410540000000, 0.457307020000000, 0.917845560000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.784869730000000, 0.958554370000000, 0.933736510000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.457307020000000, 0.338410540000000, 0.417845560000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.661589460000000, 0.542692980000000, 0.082154440000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.215130270000000, 0.041445630000000, 0.066263490000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.542692980000000, 0.661589460000000, 0.582154440000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.041445630000000, 0.215130270000000, 0.566263490000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.958554370000000, 0.784869730000000, 0.433736510000000 ] mass: 22.989769 - 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