# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6de21c5e-a29c-44c9-950e-12e545a2dbe4/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 K2CO3 / P2_1/c (14) / materials id 3963](https://mdr.nims.go.jp/datasets/c09dbb1f-a748-45e0-a5b8-d17b0ab3b4f6) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.669761480000000, 0.000000000000000, -0.045661790000000 ] # a - [ 0.000000000000000, 9.749741480000001, 0.000000000000000 ] # b - 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symbol: K # 84 coordinates: [ 0.630136940000000, 0.418426200000000, 0.904709695000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 85 coordinates: [ 0.369863060000000, 0.918426200000000, 0.345290305000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 86 coordinates: [ 0.869863060000000, 0.918426200000000, 0.345290305000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 87 coordinates: [ 0.369863060000000, 0.918426200000000, 0.845290305000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 88 coordinates: [ 0.869863060000000, 0.918426200000000, 0.845290305000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 89 coordinates: [ 0.369863060000000, 0.581573800000000, 0.095290305000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 90 coordinates: [ 0.869863060000000, 0.581573800000000, 0.095290305000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 91 coordinates: [ 0.369863060000000, 0.581573800000000, 0.595290305000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 92 coordinates: [ 0.869863060000000, 0.581573800000000, 0.595290305000000 ] mass: 39.098300 reduced_to: 89 - 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